USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 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 12 ASN : amide:sc= -0.644 X(o=0.33,f=-0.048) USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0.972 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 10.306 -11.290 -14.007 1.00 0.00 N ATOM 110 CA ILE A 8 9.968 -12.654 -14.497 1.00 0.00 C ATOM 111 C ILE A 8 11.112 -13.362 -15.191 1.00 0.00 C ATOM 112 O ILE A 8 11.866 -12.764 -15.928 1.00 0.00 O ATOM 113 CB ILE A 8 8.763 -12.530 -15.465 1.00 0.00 C ATOM 114 CG1 ILE A 8 7.497 -12.446 -14.593 1.00 0.00 C ATOM 115 CG2 ILE A 8 8.652 -13.630 -16.498 1.00 0.00 C ATOM 116 CD1 ILE A 8 6.974 -13.808 -14.197 1.00 0.00 C ATOM 0 HA ILE A 8 9.730 -13.265 -13.626 1.00 0.00 H new ATOM 0 HB ILE A 8 8.904 -11.634 -16.070 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.717 -11.870 -13.694 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.721 -11.906 -15.136 1.00 0.00 H new ATOM 0 HG21 ILE A 8 7.779 -13.453 -17.126 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.549 -13.639 -17.118 1.00 0.00 H new ATOM 0 HG23 ILE A 8 8.549 -14.592 -15.996 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.081 -13.690 -13.583 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.726 -14.377 -15.093 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.737 -14.340 -13.629 1.00 0.00 H new ATOM 128 N ILE A 9 11.231 -14.632 -14.953 1.00 0.00 N ATOM 129 CA ILE A 9 12.319 -15.354 -15.634 1.00 0.00 C ATOM 130 C ILE A 9 11.585 -15.821 -16.858 1.00 0.00 C ATOM 131 O ILE A 9 10.391 -16.061 -16.860 1.00 0.00 O ATOM 132 CB ILE A 9 12.787 -16.540 -14.765 1.00 0.00 C ATOM 133 CG1 ILE A 9 13.989 -16.091 -13.929 1.00 0.00 C ATOM 134 CG2 ILE A 9 13.049 -17.808 -15.548 1.00 0.00 C ATOM 135 CD1 ILE A 9 15.280 -16.332 -14.681 1.00 0.00 C ATOM 0 H ILE A 9 10.638 -15.185 -14.334 1.00 0.00 H new ATOM 0 HA ILE A 9 13.222 -14.778 -15.840 1.00 0.00 H new ATOM 0 HB ILE A 9 11.971 -16.819 -14.098 1.00 0.00 H new ATOM 0 HG12 ILE A 9 13.895 -15.032 -13.686 1.00 0.00 H new ATOM 0 HG13 ILE A 9 14.005 -16.634 -12.984 1.00 0.00 H new ATOM 0 HG21 ILE A 9 13.374 -18.595 -14.868 1.00 0.00 H new ATOM 0 HG22 ILE A 9 12.135 -18.119 -16.053 1.00 0.00 H new ATOM 0 HG23 ILE A 9 13.827 -17.624 -16.288 1.00 0.00 H new ATOM 0 HD11 ILE A 9 16.123 -16.007 -14.071 1.00 0.00 H new ATOM 0 HD12 ILE A 9 15.380 -17.395 -14.901 1.00 0.00 H new ATOM 0 HD13 ILE A 9 15.268 -15.768 -15.614 1.00 0.00 H new ATOM 147 N TYR A 10 12.360 -15.941 -17.873 1.00 0.00 N ATOM 148 CA TYR A 10 11.824 -16.381 -19.153 1.00 0.00 C ATOM 149 C TYR A 10 12.717 -17.518 -19.539 1.00 0.00 C ATOM 150 O TYR A 10 13.866 -17.300 -19.877 1.00 0.00 O ATOM 151 CB TYR A 10 11.913 -15.238 -20.167 1.00 0.00 C ATOM 152 CG TYR A 10 10.771 -15.509 -21.127 1.00 0.00 C ATOM 153 CD1 TYR A 10 9.483 -15.352 -20.657 1.00 0.00 C ATOM 154 CD2 TYR A 10 10.988 -15.925 -22.425 1.00 0.00 C ATOM 155 CE1 TYR A 10 8.418 -15.609 -21.469 1.00 0.00 C ATOM 156 CE2 TYR A 10 9.911 -16.183 -23.239 1.00 0.00 C ATOM 157 CZ TYR A 10 8.635 -16.023 -22.754 1.00 0.00 C ATOM 158 OH TYR A 10 7.555 -16.276 -23.571 1.00 0.00 O ATOM 0 H TYR A 10 13.362 -15.748 -17.866 1.00 0.00 H new ATOM 0 HA TYR A 10 10.776 -16.677 -19.111 1.00 0.00 H new ATOM 0 HB2 TYR A 10 11.806 -14.267 -19.684 1.00 0.00 H new ATOM 0 HB3 TYR A 10 12.874 -15.234 -20.681 1.00 0.00 H new ATOM 0 HD1 TYR A 10 9.318 -15.024 -19.641 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.994 -16.047 -22.797 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.410 -15.486 -21.100 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.067 -16.510 -24.256 1.00 0.00 H new ATOM 0 HH TYR A 10 7.872 -16.561 -24.454 1.00 0.00 H new ATOM 168 N CYS A 11 12.209 -18.715 -19.473 1.00 0.00 N ATOM 169 CA CYS A 11 13.033 -19.871 -19.847 1.00 0.00 C ATOM 170 C CYS A 11 12.433 -20.561 -21.051 1.00 0.00 C ATOM 171 O CYS A 11 11.256 -20.874 -21.093 1.00 0.00 O ATOM 172 CB CYS A 11 13.086 -20.854 -18.746 1.00 0.00 C ATOM 173 SG CYS A 11 13.934 -20.486 -17.197 1.00 0.00 S ATOM 0 H CYS A 11 11.258 -18.933 -19.175 1.00 0.00 H new ATOM 0 HA CYS A 11 14.036 -19.507 -20.069 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.055 -21.102 -18.492 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.541 -21.758 -19.150 1.00 0.00 H new ATOM 178 N ASN A 12 13.291 -20.790 -21.993 1.00 0.00 N ATOM 179 CA ASN A 12 12.880 -21.461 -23.238 1.00 0.00 C ATOM 180 C ASN A 12 13.427 -22.848 -23.075 1.00 0.00 C ATOM 181 O ASN A 12 14.388 -23.245 -23.706 1.00 0.00 O ATOM 182 CB ASN A 12 13.495 -20.799 -24.448 1.00 0.00 C ATOM 183 CG ASN A 12 12.747 -21.335 -25.667 1.00 0.00 C ATOM 184 OD1 ASN A 12 11.536 -21.318 -25.754 1.00 0.00 O ATOM 185 ND2 ASN A 12 13.409 -21.833 -26.658 1.00 0.00 N ATOM 0 H ASN A 12 14.278 -20.535 -21.949 1.00 0.00 H new ATOM 0 HA ASN A 12 11.802 -21.429 -23.395 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.405 -19.715 -24.384 1.00 0.00 H new ATOM 0 HB3 ASN A 12 14.559 -21.027 -24.515 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.913 -22.193 -27.473 1.00 0.00 H new ATOM 0 HD22 ASN A 12 14.428 -21.866 -26.625 1.00 0.00 H new ATOM 192 N ARG A 13 12.772 -23.531 -22.172 1.00 0.00 N ATOM 193 CA ARG A 13 13.139 -24.941 -21.846 1.00 0.00 C ATOM 194 C ARG A 13 13.464 -25.679 -23.155 1.00 0.00 C ATOM 195 O ARG A 13 14.381 -26.470 -23.217 1.00 0.00 O ATOM 196 CB ARG A 13 11.951 -25.594 -21.092 1.00 0.00 C ATOM 197 CG ARG A 13 11.626 -24.789 -19.781 1.00 0.00 C ATOM 198 CD ARG A 13 12.886 -24.648 -18.869 1.00 0.00 C ATOM 199 NE ARG A 13 12.516 -23.867 -17.646 1.00 0.00 N ATOM 200 CZ ARG A 13 12.800 -24.325 -16.464 1.00 0.00 C ATOM 201 NH1 ARG A 13 12.021 -25.223 -15.944 1.00 0.00 N ATOM 202 NH2 ARG A 13 13.857 -23.850 -15.878 1.00 0.00 N ATOM 0 H ARG A 13 11.984 -23.164 -21.638 1.00 0.00 H new ATOM 0 HA ARG A 13 14.019 -24.989 -21.204 1.00 0.00 H new ATOM 0 HB2 ARG A 13 11.073 -25.621 -21.737 1.00 0.00 H new ATOM 0 HB3 ARG A 13 12.194 -26.627 -20.842 1.00 0.00 H new ATOM 0 HG2 ARG A 13 11.253 -23.799 -20.044 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.832 -25.293 -19.231 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.260 -25.633 -18.588 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.688 -24.145 -19.409 1.00 0.00 H new ATOM 0 HE ARG A 13 12.039 -22.971 -17.742 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.207 -25.554 -16.462 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.223 -25.598 -15.017 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.427 -23.146 -16.347 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.117 -24.181 -14.949 1.00 0.00 H new ATOM 216 N ARG A 14 12.670 -25.360 -24.146 1.00 0.00 N ATOM 217 CA ARG A 14 12.802 -25.941 -25.514 1.00 0.00 C ATOM 218 C ARG A 14 14.286 -25.924 -25.922 1.00 0.00 C ATOM 219 O ARG A 14 14.833 -26.930 -26.318 1.00 0.00 O ATOM 220 CB ARG A 14 11.943 -25.090 -26.463 1.00 0.00 C ATOM 221 CG ARG A 14 10.454 -25.252 -26.057 1.00 0.00 C ATOM 222 CD ARG A 14 9.626 -24.106 -26.644 1.00 0.00 C ATOM 223 NE ARG A 14 9.684 -24.171 -28.138 1.00 0.00 N ATOM 224 CZ ARG A 14 8.583 -24.316 -28.812 1.00 0.00 C ATOM 225 NH1 ARG A 14 7.849 -23.261 -28.993 1.00 0.00 N ATOM 226 NH2 ARG A 14 8.291 -25.501 -29.255 1.00 0.00 N ATOM 0 H ARG A 14 11.904 -24.692 -24.056 1.00 0.00 H new ATOM 0 HA ARG A 14 12.459 -26.975 -25.551 1.00 0.00 H new ATOM 0 HB2 ARG A 14 12.240 -24.043 -26.406 1.00 0.00 H new ATOM 0 HB3 ARG A 14 12.091 -25.407 -27.495 1.00 0.00 H new ATOM 0 HG2 ARG A 14 10.072 -26.208 -26.415 1.00 0.00 H new ATOM 0 HG3 ARG A 14 10.363 -25.259 -24.971 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.593 -24.178 -26.305 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.010 -23.148 -26.295 1.00 0.00 H new ATOM 0 HE ARG A 14 10.579 -24.102 -28.622 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.145 -22.362 -28.612 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.976 -23.331 -29.517 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.919 -26.284 -29.070 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.434 -25.649 -29.788 1.00 0.00 H new ATOM 240 N THR A 15 14.904 -24.778 -25.816 1.00 0.00 N ATOM 241 CA THR A 15 16.345 -24.649 -26.178 1.00 0.00 C ATOM 242 C THR A 15 17.043 -24.309 -24.857 1.00 0.00 C ATOM 243 O THR A 15 17.917 -23.464 -24.820 1.00 0.00 O ATOM 244 CB THR A 15 16.500 -23.508 -27.211 1.00 0.00 C ATOM 245 OG1 THR A 15 16.114 -22.316 -26.540 1.00 0.00 O ATOM 246 CG2 THR A 15 15.452 -23.638 -28.288 1.00 0.00 C ATOM 0 H THR A 15 14.466 -23.916 -25.490 1.00 0.00 H new ATOM 0 HA THR A 15 16.767 -25.547 -26.628 1.00 0.00 H new ATOM 0 HB THR A 15 17.512 -23.522 -27.615 1.00 0.00 H new ATOM 0 HG1 THR A 15 16.195 -21.555 -27.152 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.570 -22.830 -29.010 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.567 -24.596 -28.794 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.460 -23.582 -27.839 1.00 0.00 H new ATOM 254 N GLY A 16 16.583 -25.005 -23.849 1.00 0.00 N ATOM 255 CA GLY A 16 17.040 -24.924 -22.426 1.00 0.00 C ATOM 256 C GLY A 16 17.878 -23.720 -22.125 1.00 0.00 C ATOM 257 O GLY A 16 18.999 -23.840 -21.667 1.00 0.00 O ATOM 0 H GLY A 16 15.838 -25.690 -23.973 1.00 0.00 H new ATOM 0 HA2 GLY A 16 16.167 -24.919 -21.774 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.611 -25.821 -22.187 1.00 0.00 H new ATOM 261 N LYS A 17 17.295 -22.584 -22.392 1.00 0.00 N ATOM 262 CA LYS A 17 18.019 -21.331 -22.143 1.00 0.00 C ATOM 263 C LYS A 17 17.052 -20.386 -21.494 1.00 0.00 C ATOM 264 O LYS A 17 15.971 -20.142 -21.990 1.00 0.00 O ATOM 265 CB LYS A 17 18.506 -20.761 -23.458 1.00 0.00 C ATOM 266 CG LYS A 17 19.412 -19.541 -23.181 1.00 0.00 C ATOM 267 CD LYS A 17 20.140 -19.121 -24.472 1.00 0.00 C ATOM 268 CE LYS A 17 21.236 -20.162 -24.807 1.00 0.00 C ATOM 269 NZ LYS A 17 21.780 -19.901 -26.170 1.00 0.00 N ATOM 0 H LYS A 17 16.353 -22.481 -22.770 1.00 0.00 H new ATOM 0 HA LYS A 17 18.885 -21.494 -21.501 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.057 -21.519 -24.014 1.00 0.00 H new ATOM 0 HB3 LYS A 17 17.658 -20.466 -24.076 1.00 0.00 H new ATOM 0 HG2 LYS A 17 18.814 -18.711 -22.805 1.00 0.00 H new ATOM 0 HG3 LYS A 17 20.139 -19.786 -22.407 1.00 0.00 H new ATOM 0 HD2 LYS A 17 19.430 -19.047 -25.295 1.00 0.00 H new ATOM 0 HD3 LYS A 17 20.586 -18.135 -24.346 1.00 0.00 H new ATOM 0 HE2 LYS A 17 22.037 -20.110 -24.070 1.00 0.00 H new ATOM 0 HE3 LYS A 17 20.822 -21.169 -24.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 22.516 -20.602 -26.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 21.013 -19.972 -26.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 22.191 -18.946 -26.203 1.00 0.00 H new ATOM 283 N CYS A 18 17.487 -19.894 -20.386 1.00 0.00 N ATOM 284 CA CYS A 18 16.689 -18.932 -19.598 1.00 0.00 C ATOM 285 C CYS A 18 17.417 -17.584 -19.599 1.00 0.00 C ATOM 286 O CYS A 18 18.624 -17.487 -19.723 1.00 0.00 O ATOM 287 CB CYS A 18 16.565 -19.404 -18.170 1.00 0.00 C ATOM 288 SG CYS A 18 15.814 -20.993 -17.737 1.00 0.00 S ATOM 0 H CYS A 18 18.393 -20.124 -19.977 1.00 0.00 H new ATOM 0 HA CYS A 18 15.695 -18.843 -20.037 1.00 0.00 H new ATOM 0 HB2 CYS A 18 17.573 -19.411 -17.754 1.00 0.00 H new ATOM 0 HB3 CYS A 18 16.005 -18.637 -17.635 1.00 0.00 H new ATOM 293 N GLN A 19 16.582 -16.609 -19.458 1.00 0.00 N ATOM 294 CA GLN A 19 16.923 -15.166 -19.415 1.00 0.00 C ATOM 295 C GLN A 19 15.770 -14.581 -18.593 1.00 0.00 C ATOM 296 O GLN A 19 15.039 -15.327 -17.970 1.00 0.00 O ATOM 297 CB GLN A 19 16.956 -14.683 -20.876 1.00 0.00 C ATOM 298 CG GLN A 19 15.656 -15.151 -21.589 1.00 0.00 C ATOM 299 CD GLN A 19 15.798 -15.019 -23.091 1.00 0.00 C ATOM 300 OE1 GLN A 19 16.000 -13.945 -23.609 1.00 0.00 O ATOM 301 NE2 GLN A 19 15.702 -16.071 -23.849 1.00 0.00 N ATOM 0 H GLN A 19 15.580 -16.773 -19.362 1.00 0.00 H new ATOM 0 HA GLN A 19 17.881 -14.890 -18.975 1.00 0.00 H new ATOM 0 HB2 GLN A 19 17.036 -13.597 -20.912 1.00 0.00 H new ATOM 0 HB3 GLN A 19 17.832 -15.084 -21.386 1.00 0.00 H new ATOM 0 HG2 GLN A 19 15.444 -16.188 -21.328 1.00 0.00 H new ATOM 0 HG3 GLN A 19 14.811 -14.556 -21.244 1.00 0.00 H new ATOM 0 HE21 GLN A 19 15.532 -16.986 -23.432 1.00 0.00 H new ATOM 0 HE22 GLN A 19 15.797 -15.981 -24.861 1.00 0.00 H new