USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 17 LYS NZ :NH3+ -140:sc= 1.21 (180deg=-0.186) USER MOD Set 1.2: A 19 GLN : amide:sc= -0.172! C(o=1!,f=-7.3!) USER MOD Set 2.1: A 12 ASN : amide:sc= 0.981 X(o=2,f=1.7) USER MOD Set 2.2: A 15 THR OG1 : rot 180:sc= 0.991 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 6.924 15.281 -4.293 1.00 0.00 N ATOM 110 CA ILE A 8 7.121 15.618 -5.732 1.00 0.00 C ATOM 111 C ILE A 8 7.700 17.001 -5.814 1.00 0.00 C ATOM 112 O ILE A 8 7.340 17.850 -5.023 1.00 0.00 O ATOM 113 CB ILE A 8 5.758 15.592 -6.484 1.00 0.00 C ATOM 114 CG1 ILE A 8 5.524 14.125 -6.887 1.00 0.00 C ATOM 115 CG2 ILE A 8 5.665 16.525 -7.673 1.00 0.00 C ATOM 116 CD1 ILE A 8 6.021 13.817 -8.281 1.00 0.00 C ATOM 0 HA ILE A 8 7.789 14.889 -6.191 1.00 0.00 H new ATOM 0 HB ILE A 8 4.979 15.969 -5.821 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.027 13.472 -6.174 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.459 13.902 -6.828 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.680 16.435 -8.130 1.00 0.00 H new ATOM 0 HG22 ILE A 8 5.819 17.552 -7.342 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.429 16.260 -8.404 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.830 12.769 -8.512 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.500 14.448 -9.001 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.092 14.012 -8.337 1.00 0.00 H new ATOM 128 N ILE A 9 8.581 17.216 -6.745 1.00 0.00 N ATOM 129 CA ILE A 9 9.154 18.559 -6.881 1.00 0.00 C ATOM 130 C ILE A 9 8.210 19.098 -7.922 1.00 0.00 C ATOM 131 O ILE A 9 7.775 18.428 -8.843 1.00 0.00 O ATOM 132 CB ILE A 9 10.584 18.444 -7.410 1.00 0.00 C ATOM 133 CG1 ILE A 9 11.598 18.621 -6.284 1.00 0.00 C ATOM 134 CG2 ILE A 9 10.895 19.287 -8.626 1.00 0.00 C ATOM 135 CD1 ILE A 9 11.923 20.082 -6.057 1.00 0.00 C ATOM 0 H ILE A 9 8.921 16.520 -7.408 1.00 0.00 H new ATOM 0 HA ILE A 9 9.233 19.164 -5.978 1.00 0.00 H new ATOM 0 HB ILE A 9 10.672 17.426 -7.790 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.203 18.188 -5.365 1.00 0.00 H new ATOM 0 HG13 ILE A 9 12.511 18.077 -6.526 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.933 19.133 -8.920 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.239 18.998 -9.447 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.738 20.339 -8.389 1.00 0.00 H new ATOM 0 HD11 ILE A 9 12.648 20.172 -5.248 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.342 20.508 -6.969 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.013 20.620 -5.790 1.00 0.00 H new ATOM 147 N TYR A 10 7.947 20.333 -7.708 1.00 0.00 N ATOM 148 CA TYR A 10 7.041 21.072 -8.592 1.00 0.00 C ATOM 149 C TYR A 10 7.821 22.307 -8.966 1.00 0.00 C ATOM 150 O TYR A 10 7.980 23.220 -8.171 1.00 0.00 O ATOM 151 CB TYR A 10 5.754 21.417 -7.827 1.00 0.00 C ATOM 152 CG TYR A 10 4.707 21.602 -8.916 1.00 0.00 C ATOM 153 CD1 TYR A 10 4.306 20.493 -9.637 1.00 0.00 C ATOM 154 CD2 TYR A 10 4.171 22.836 -9.210 1.00 0.00 C ATOM 155 CE1 TYR A 10 3.385 20.613 -10.642 1.00 0.00 C ATOM 156 CE2 TYR A 10 3.246 22.953 -10.220 1.00 0.00 C ATOM 157 CZ TYR A 10 2.858 21.841 -10.932 1.00 0.00 C ATOM 158 OH TYR A 10 1.933 21.963 -11.947 1.00 0.00 O ATOM 0 H TYR A 10 8.332 20.878 -6.937 1.00 0.00 H new ATOM 0 HA TYR A 10 6.733 20.513 -9.476 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.475 20.620 -7.138 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.875 22.323 -7.233 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.723 19.524 -9.405 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.476 23.708 -8.650 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.076 19.743 -11.203 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.823 23.919 -10.455 1.00 0.00 H new ATOM 0 HH TYR A 10 1.656 22.900 -12.026 1.00 0.00 H new ATOM 168 N CYS A 11 8.303 22.286 -10.175 1.00 0.00 N ATOM 169 CA CYS A 11 9.081 23.421 -10.668 1.00 0.00 C ATOM 170 C CYS A 11 8.322 24.129 -11.768 1.00 0.00 C ATOM 171 O CYS A 11 7.733 23.529 -12.649 1.00 0.00 O ATOM 172 CB CYS A 11 10.377 22.910 -11.189 1.00 0.00 C ATOM 173 SG CYS A 11 11.486 22.034 -10.057 1.00 0.00 S ATOM 0 H CYS A 11 8.183 21.520 -10.837 1.00 0.00 H new ATOM 0 HA CYS A 11 9.258 24.132 -9.861 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.158 22.240 -12.021 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.926 23.758 -11.599 1.00 0.00 H new ATOM 178 N ASN A 12 8.382 25.419 -11.670 1.00 0.00 N ATOM 179 CA ASN A 12 7.718 26.307 -12.639 1.00 0.00 C ATOM 180 C ASN A 12 8.875 26.827 -13.460 1.00 0.00 C ATOM 181 O ASN A 12 9.170 28.009 -13.438 1.00 0.00 O ATOM 182 CB ASN A 12 7.024 27.431 -11.901 1.00 0.00 C ATOM 183 CG ASN A 12 6.035 28.076 -12.851 1.00 0.00 C ATOM 184 OD1 ASN A 12 5.111 27.445 -13.313 1.00 0.00 O ATOM 185 ND2 ASN A 12 6.145 29.318 -13.204 1.00 0.00 N ATOM 0 H ASN A 12 8.884 25.908 -10.929 1.00 0.00 H new ATOM 0 HA ASN A 12 6.955 25.820 -13.246 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.511 27.048 -11.019 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.751 28.164 -11.553 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.468 29.727 -13.847 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.909 29.886 -12.838 1.00 0.00 H new ATOM 192 N ARG A 13 9.514 25.909 -14.147 1.00 0.00 N ATOM 193 CA ARG A 13 10.681 26.273 -15.010 1.00 0.00 C ATOM 194 C ARG A 13 10.422 27.581 -15.754 1.00 0.00 C ATOM 195 O ARG A 13 11.315 28.383 -15.925 1.00 0.00 O ATOM 196 CB ARG A 13 10.967 25.143 -16.025 1.00 0.00 C ATOM 197 CG ARG A 13 11.703 23.939 -15.355 1.00 0.00 C ATOM 198 CD ARG A 13 13.004 24.435 -14.647 1.00 0.00 C ATOM 199 NE ARG A 13 13.932 23.283 -14.423 1.00 0.00 N ATOM 200 CZ ARG A 13 15.158 23.366 -14.850 1.00 0.00 C ATOM 201 NH1 ARG A 13 16.021 23.978 -14.093 1.00 0.00 N ATOM 202 NH2 ARG A 13 15.443 22.840 -16.002 1.00 0.00 N ATOM 0 H ARG A 13 9.275 24.917 -14.146 1.00 0.00 H new ATOM 0 HA ARG A 13 11.550 26.407 -14.365 1.00 0.00 H new ATOM 0 HB2 ARG A 13 10.029 24.799 -16.461 1.00 0.00 H new ATOM 0 HB3 ARG A 13 11.575 25.532 -16.842 1.00 0.00 H new ATOM 0 HG2 ARG A 13 11.046 23.458 -14.631 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.951 23.190 -16.107 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.493 25.194 -15.257 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.755 24.903 -13.695 1.00 0.00 H new ATOM 0 HE ARG A 13 13.608 22.444 -13.942 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.727 24.372 -13.199 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.992 24.064 -14.393 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.714 22.378 -16.546 1.00 0.00 H new ATOM 0 HH22 ARG A 13 16.396 22.889 -16.363 1.00 0.00 H new ATOM 216 N ARG A 14 9.193 27.737 -16.170 1.00 0.00 N ATOM 217 CA ARG A 14 8.776 28.968 -16.907 1.00 0.00 C ATOM 218 C ARG A 14 9.352 30.217 -16.236 1.00 0.00 C ATOM 219 O ARG A 14 9.891 31.077 -16.900 1.00 0.00 O ATOM 220 CB ARG A 14 7.251 29.076 -16.920 1.00 0.00 C ATOM 221 CG ARG A 14 6.668 27.997 -17.853 1.00 0.00 C ATOM 222 CD ARG A 14 5.141 28.147 -17.901 1.00 0.00 C ATOM 223 NE ARG A 14 4.805 29.550 -18.327 1.00 0.00 N ATOM 224 CZ ARG A 14 4.195 29.762 -19.451 1.00 0.00 C ATOM 225 NH1 ARG A 14 4.918 29.791 -20.526 1.00 0.00 N ATOM 226 NH2 ARG A 14 2.909 29.930 -19.428 1.00 0.00 N ATOM 0 H ARG A 14 8.449 27.054 -16.029 1.00 0.00 H new ATOM 0 HA ARG A 14 9.154 28.899 -17.927 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.858 28.950 -15.911 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.949 30.067 -17.259 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.088 28.099 -18.854 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.937 27.004 -17.494 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.713 27.428 -18.599 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.710 27.936 -16.922 1.00 0.00 H new ATOM 0 HE ARG A 14 5.058 30.337 -17.730 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.926 29.650 -20.466 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.479 29.955 -21.432 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.406 29.893 -18.542 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.401 30.099 -20.296 1.00 0.00 H new ATOM 240 N THR A 15 9.214 30.289 -14.941 1.00 0.00 N ATOM 241 CA THR A 15 9.741 31.460 -14.193 1.00 0.00 C ATOM 242 C THR A 15 10.761 30.903 -13.193 1.00 0.00 C ATOM 243 O THR A 15 10.877 31.407 -12.094 1.00 0.00 O ATOM 244 CB THR A 15 8.554 32.134 -13.486 1.00 0.00 C ATOM 245 OG1 THR A 15 8.135 31.169 -12.526 1.00 0.00 O ATOM 246 CG2 THR A 15 7.358 32.213 -14.402 1.00 0.00 C ATOM 0 H THR A 15 8.756 29.581 -14.367 1.00 0.00 H new ATOM 0 HA THR A 15 10.222 32.204 -14.828 1.00 0.00 H new ATOM 0 HB THR A 15 8.846 33.119 -13.122 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.372 31.520 -12.021 1.00 0.00 H new ATOM 0 HG21 THR A 15 6.531 32.694 -13.880 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.615 32.795 -15.287 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.062 31.208 -14.702 1.00 0.00 H new ATOM 254 N GLY A 16 11.442 29.879 -13.638 1.00 0.00 N ATOM 255 CA GLY A 16 12.499 29.150 -12.862 1.00 0.00 C ATOM 256 C GLY A 16 12.298 29.245 -11.360 1.00 0.00 C ATOM 257 O GLY A 16 13.163 29.687 -10.628 1.00 0.00 O ATOM 0 H GLY A 16 11.298 29.493 -14.571 1.00 0.00 H new ATOM 0 HA2 GLY A 16 12.502 28.101 -13.158 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.477 29.556 -13.119 1.00 0.00 H new ATOM 261 N LYS A 17 11.134 28.807 -10.954 1.00 0.00 N ATOM 262 CA LYS A 17 10.754 28.825 -9.522 1.00 0.00 C ATOM 263 C LYS A 17 10.234 27.459 -9.139 1.00 0.00 C ATOM 264 O LYS A 17 9.225 27.020 -9.651 1.00 0.00 O ATOM 265 CB LYS A 17 9.692 29.884 -9.352 1.00 0.00 C ATOM 266 CG LYS A 17 9.046 29.866 -7.957 1.00 0.00 C ATOM 267 CD LYS A 17 8.085 31.082 -7.851 1.00 0.00 C ATOM 268 CE LYS A 17 7.382 31.094 -6.476 1.00 0.00 C ATOM 269 NZ LYS A 17 6.477 29.909 -6.336 1.00 0.00 N ATOM 0 H LYS A 17 10.419 28.430 -11.576 1.00 0.00 H new ATOM 0 HA LYS A 17 11.603 29.055 -8.878 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.133 30.865 -9.530 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.919 29.740 -10.107 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.500 28.935 -7.803 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.812 29.918 -7.183 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.643 32.008 -7.989 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.341 31.036 -8.647 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.127 31.085 -5.681 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.807 32.013 -6.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.598 30.198 -5.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.253 29.530 -7.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.951 29.175 -5.771 1.00 0.00 H new ATOM 283 N CYS A 18 10.931 26.813 -8.259 1.00 0.00 N ATOM 284 CA CYS A 18 10.503 25.457 -7.805 1.00 0.00 C ATOM 285 C CYS A 18 10.382 25.306 -6.296 1.00 0.00 C ATOM 286 O CYS A 18 11.067 25.916 -5.495 1.00 0.00 O ATOM 287 CB CYS A 18 11.478 24.423 -8.281 1.00 0.00 C ATOM 288 SG CYS A 18 10.983 22.689 -8.213 1.00 0.00 S ATOM 0 H CYS A 18 11.786 27.163 -7.827 1.00 0.00 H new ATOM 0 HA CYS A 18 9.510 25.319 -8.233 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.732 24.656 -9.315 1.00 0.00 H new ATOM 0 HB3 CYS A 18 12.391 24.532 -7.696 1.00 0.00 H new ATOM 293 N GLN A 19 9.469 24.429 -6.026 1.00 0.00 N ATOM 294 CA GLN A 19 9.071 24.023 -4.642 1.00 0.00 C ATOM 295 C GLN A 19 8.692 22.526 -4.634 1.00 0.00 C ATOM 296 O GLN A 19 8.977 21.788 -5.559 1.00 0.00 O ATOM 297 CB GLN A 19 7.857 24.898 -4.170 1.00 0.00 C ATOM 298 CG GLN A 19 8.299 26.139 -3.322 1.00 0.00 C ATOM 299 CD GLN A 19 8.558 27.413 -4.147 1.00 0.00 C ATOM 300 OE1 GLN A 19 7.659 28.096 -4.604 1.00 0.00 O ATOM 301 NE2 GLN A 19 9.775 27.795 -4.380 1.00 0.00 N ATOM 0 H GLN A 19 8.945 23.942 -6.753 1.00 0.00 H new ATOM 0 HA GLN A 19 9.904 24.178 -3.957 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.300 25.239 -5.042 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.179 24.282 -3.579 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.528 26.351 -2.581 1.00 0.00 H new ATOM 0 HG3 GLN A 19 9.206 25.885 -2.774 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.558 27.252 -4.016 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.949 28.638 -4.927 1.00 0.00 H new