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 12 ASN : amide:sc= 0.229! C(o=1.5!,f=-4!) USER MOD Set 1.2: A 15 THR OG1 : rot -15:sc= 1.29 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -144:sc= -0.178 (180deg=-0.459) USER MOD Single : A 19 GLN : amide:sc= 0.748 K(o=0.75,f=-0.0027) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 8 9.541 -7.165 -14.973 1.00 0.00 N ATOM 110 CA ILE A 8 10.471 -7.989 -15.786 1.00 0.00 C ATOM 111 C ILE A 8 10.834 -7.380 -17.124 1.00 0.00 C ATOM 112 O ILE A 8 9.966 -7.014 -17.895 1.00 0.00 O ATOM 113 CB ILE A 8 9.844 -9.401 -16.015 1.00 0.00 C ATOM 114 CG1 ILE A 8 10.163 -10.232 -14.748 1.00 0.00 C ATOM 115 CG2 ILE A 8 10.331 -10.113 -17.259 1.00 0.00 C ATOM 116 CD1 ILE A 8 11.582 -10.753 -14.729 1.00 0.00 C ATOM 0 HA ILE A 8 11.399 -8.051 -15.218 1.00 0.00 H new ATOM 0 HB ILE A 8 8.773 -9.282 -16.180 1.00 0.00 H new ATOM 0 HG12 ILE A 8 9.995 -9.617 -13.864 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.472 -11.073 -14.687 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.843 -11.084 -17.337 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.091 -9.515 -18.138 1.00 0.00 H new ATOM 0 HG23 ILE A 8 11.410 -10.253 -17.199 1.00 0.00 H new ATOM 0 HD11 ILE A 8 11.746 -11.327 -13.817 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.746 -11.393 -15.596 1.00 0.00 H new ATOM 0 HD13 ILE A 8 12.278 -9.915 -14.760 1.00 0.00 H new ATOM 128 N ILE A 9 12.109 -7.274 -17.373 1.00 0.00 N ATOM 129 CA ILE A 9 12.539 -6.721 -18.666 1.00 0.00 C ATOM 130 C ILE A 9 12.513 -8.018 -19.426 1.00 0.00 C ATOM 131 O ILE A 9 12.914 -9.072 -18.968 1.00 0.00 O ATOM 132 CB ILE A 9 13.946 -6.160 -18.553 1.00 0.00 C ATOM 133 CG1 ILE A 9 13.852 -4.641 -18.374 1.00 0.00 C ATOM 134 CG2 ILE A 9 14.880 -6.562 -19.671 1.00 0.00 C ATOM 135 CD1 ILE A 9 13.677 -3.945 -19.706 1.00 0.00 C ATOM 0 H ILE A 9 12.859 -7.546 -16.737 1.00 0.00 H new ATOM 0 HA ILE A 9 11.958 -5.901 -19.088 1.00 0.00 H new ATOM 0 HB ILE A 9 14.411 -6.608 -17.675 1.00 0.00 H new ATOM 0 HG12 ILE A 9 13.013 -4.400 -17.721 1.00 0.00 H new ATOM 0 HG13 ILE A 9 14.753 -4.273 -17.884 1.00 0.00 H new ATOM 0 HG21 ILE A 9 15.860 -6.115 -19.505 1.00 0.00 H new ATOM 0 HG22 ILE A 9 14.976 -7.648 -19.693 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.479 -6.214 -20.623 1.00 0.00 H new ATOM 0 HD11 ILE A 9 13.613 -2.868 -19.548 1.00 0.00 H new ATOM 0 HD12 ILE A 9 14.529 -4.168 -20.348 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.762 -4.297 -20.183 1.00 0.00 H new ATOM 147 N TYR A 10 12.030 -7.857 -20.592 1.00 0.00 N ATOM 148 CA TYR A 10 11.895 -8.980 -21.507 1.00 0.00 C ATOM 149 C TYR A 10 12.602 -8.473 -22.723 1.00 0.00 C ATOM 150 O TYR A 10 12.149 -7.556 -23.385 1.00 0.00 O ATOM 151 CB TYR A 10 10.410 -9.199 -21.696 1.00 0.00 C ATOM 152 CG TYR A 10 10.161 -10.595 -22.227 1.00 0.00 C ATOM 153 CD1 TYR A 10 10.672 -11.694 -21.560 1.00 0.00 C ATOM 154 CD2 TYR A 10 9.427 -10.774 -23.375 1.00 0.00 C ATOM 155 CE1 TYR A 10 10.452 -12.958 -22.040 1.00 0.00 C ATOM 156 CE2 TYR A 10 9.208 -12.039 -23.853 1.00 0.00 C ATOM 157 CZ TYR A 10 9.721 -13.129 -23.185 1.00 0.00 C ATOM 158 OH TYR A 10 9.505 -14.396 -23.672 1.00 0.00 O ATOM 0 H TYR A 10 11.711 -6.962 -20.964 1.00 0.00 H new ATOM 0 HA TYR A 10 12.308 -9.941 -21.200 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.889 -9.062 -20.748 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.009 -8.459 -22.389 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.247 -11.555 -20.657 1.00 0.00 H new ATOM 0 HD2 TYR A 10 9.024 -9.920 -23.899 1.00 0.00 H new ATOM 0 HE1 TYR A 10 10.853 -13.815 -21.518 1.00 0.00 H new ATOM 0 HE2 TYR A 10 8.632 -12.182 -24.755 1.00 0.00 H new ATOM 0 HH TYR A 10 8.968 -14.345 -24.490 1.00 0.00 H new ATOM 168 N CYS A 11 13.727 -9.062 -23.001 1.00 0.00 N ATOM 169 CA CYS A 11 14.470 -8.617 -24.178 1.00 0.00 C ATOM 170 C CYS A 11 14.360 -9.686 -25.231 1.00 0.00 C ATOM 171 O CYS A 11 14.599 -10.857 -25.005 1.00 0.00 O ATOM 172 CB CYS A 11 15.889 -8.405 -23.800 1.00 0.00 C ATOM 173 SG CYS A 11 16.288 -7.058 -22.659 1.00 0.00 S ATOM 0 H CYS A 11 14.150 -9.820 -22.466 1.00 0.00 H new ATOM 0 HA CYS A 11 14.068 -7.681 -24.565 1.00 0.00 H new ATOM 0 HB2 CYS A 11 16.257 -9.332 -23.360 1.00 0.00 H new ATOM 0 HB3 CYS A 11 16.455 -8.241 -24.717 1.00 0.00 H new ATOM 178 N ASN A 12 14.019 -9.214 -26.386 1.00 0.00 N ATOM 179 CA ASN A 12 13.839 -10.058 -27.591 1.00 0.00 C ATOM 180 C ASN A 12 15.137 -9.835 -28.333 1.00 0.00 C ATOM 181 O ASN A 12 15.181 -9.433 -29.484 1.00 0.00 O ATOM 182 CB ASN A 12 12.655 -9.546 -28.382 1.00 0.00 C ATOM 183 CG ASN A 12 12.082 -10.676 -29.214 1.00 0.00 C ATOM 184 OD1 ASN A 12 11.612 -11.672 -28.708 1.00 0.00 O ATOM 185 ND2 ASN A 12 12.078 -10.622 -30.504 1.00 0.00 N ATOM 0 H ASN A 12 13.848 -8.222 -26.553 1.00 0.00 H new ATOM 0 HA ASN A 12 13.642 -11.111 -27.391 1.00 0.00 H new ATOM 0 HB2 ASN A 12 11.894 -9.154 -27.707 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.963 -8.723 -29.028 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.691 -11.395 -31.046 1.00 0.00 H new ATOM 0 HD22 ASN A 12 12.461 -9.806 -30.981 1.00 0.00 H new ATOM 192 N ARG A 13 16.143 -10.122 -27.547 1.00 0.00 N ATOM 193 CA ARG A 13 17.577 -10.021 -27.924 1.00 0.00 C ATOM 194 C ARG A 13 17.807 -10.512 -29.348 1.00 0.00 C ATOM 195 O ARG A 13 18.573 -9.932 -30.085 1.00 0.00 O ATOM 196 CB ARG A 13 18.384 -10.839 -26.904 1.00 0.00 C ATOM 197 CG ARG A 13 19.807 -10.243 -26.749 1.00 0.00 C ATOM 198 CD ARG A 13 19.772 -8.861 -26.016 1.00 0.00 C ATOM 199 NE ARG A 13 19.133 -9.038 -24.666 1.00 0.00 N ATOM 200 CZ ARG A 13 19.844 -8.886 -23.582 1.00 0.00 C ATOM 201 NH1 ARG A 13 20.844 -9.695 -23.405 1.00 0.00 N ATOM 202 NH2 ARG A 13 19.528 -7.947 -22.740 1.00 0.00 N ATOM 0 H ARG A 13 16.009 -10.446 -26.589 1.00 0.00 H new ATOM 0 HA ARG A 13 17.903 -8.981 -27.905 1.00 0.00 H new ATOM 0 HB2 ARG A 13 17.874 -10.838 -25.941 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.450 -11.877 -27.229 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.435 -10.937 -26.190 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.262 -10.123 -27.732 1.00 0.00 H new ATOM 0 HD2 ARG A 13 20.783 -8.468 -25.905 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.211 -8.136 -26.606 1.00 0.00 H new ATOM 0 HE ARG A 13 18.144 -9.277 -24.598 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.047 -10.414 -24.099 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.426 -9.612 -22.572 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.732 -7.339 -22.930 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.076 -7.819 -21.890 1.00 0.00 H new ATOM 216 N ARG A 14 17.132 -11.577 -29.683 1.00 0.00 N ATOM 217 CA ARG A 14 17.251 -12.167 -31.051 1.00 0.00 C ATOM 218 C ARG A 14 17.055 -11.061 -32.107 1.00 0.00 C ATOM 219 O ARG A 14 17.750 -11.014 -33.098 1.00 0.00 O ATOM 220 CB ARG A 14 16.184 -13.281 -31.159 1.00 0.00 C ATOM 221 CG ARG A 14 16.683 -14.508 -30.339 1.00 0.00 C ATOM 222 CD ARG A 14 15.578 -15.574 -30.243 1.00 0.00 C ATOM 223 NE ARG A 14 14.611 -15.185 -29.157 1.00 0.00 N ATOM 224 CZ ARG A 14 13.387 -14.836 -29.428 1.00 0.00 C ATOM 225 NH1 ARG A 14 12.706 -15.570 -30.254 1.00 0.00 N ATOM 226 NH2 ARG A 14 12.925 -13.770 -28.851 1.00 0.00 N ATOM 0 H ARG A 14 16.494 -12.072 -29.060 1.00 0.00 H new ATOM 0 HA ARG A 14 18.237 -12.598 -31.227 1.00 0.00 H new ATOM 0 HB2 ARG A 14 15.226 -12.930 -30.774 1.00 0.00 H new ATOM 0 HB3 ARG A 14 16.027 -13.558 -32.201 1.00 0.00 H new ATOM 0 HG2 ARG A 14 17.568 -14.934 -30.812 1.00 0.00 H new ATOM 0 HG3 ARG A 14 16.978 -14.190 -29.339 1.00 0.00 H new ATOM 0 HD2 ARG A 14 15.057 -15.662 -31.196 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.014 -16.549 -30.026 1.00 0.00 H new ATOM 0 HE ARG A 14 14.922 -15.195 -28.186 1.00 0.00 H new ATOM 0 HH11 ARG A 14 13.133 -16.397 -30.672 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.744 -15.320 -30.485 1.00 0.00 H new ATOM 0 HH21 ARG A 14 13.516 -13.239 -28.212 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.970 -13.463 -29.037 1.00 0.00 H new ATOM 240 N THR A 15 16.105 -10.206 -31.857 1.00 0.00 N ATOM 241 CA THR A 15 15.809 -9.076 -32.792 1.00 0.00 C ATOM 242 C THR A 15 16.233 -7.761 -32.113 1.00 0.00 C ATOM 243 O THR A 15 15.797 -6.684 -32.476 1.00 0.00 O ATOM 244 CB THR A 15 14.306 -9.084 -33.076 1.00 0.00 C ATOM 245 OG1 THR A 15 13.676 -8.866 -31.816 1.00 0.00 O ATOM 246 CG2 THR A 15 13.832 -10.471 -33.436 1.00 0.00 C ATOM 0 H THR A 15 15.508 -10.240 -31.030 1.00 0.00 H new ATOM 0 HA THR A 15 16.353 -9.176 -33.731 1.00 0.00 H new ATOM 0 HB THR A 15 14.091 -8.362 -33.864 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.326 -9.007 -31.096 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.760 -10.449 -33.633 1.00 0.00 H new ATOM 0 HG22 THR A 15 14.358 -10.816 -34.326 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.035 -11.151 -32.609 1.00 0.00 H new ATOM 254 N GLY A 16 17.081 -7.929 -31.133 1.00 0.00 N ATOM 255 CA GLY A 16 17.641 -6.808 -30.319 1.00 0.00 C ATOM 256 C GLY A 16 16.586 -5.772 -29.989 1.00 0.00 C ATOM 257 O GLY A 16 16.787 -4.584 -30.151 1.00 0.00 O ATOM 0 H GLY A 16 17.425 -8.847 -30.850 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.063 -7.205 -29.395 1.00 0.00 H new ATOM 0 HA3 GLY A 16 18.457 -6.335 -30.865 1.00 0.00 H new ATOM 261 N LYS A 17 15.468 -6.263 -29.527 1.00 0.00 N ATOM 262 CA LYS A 17 14.361 -5.349 -29.165 1.00 0.00 C ATOM 263 C LYS A 17 13.918 -5.818 -27.799 1.00 0.00 C ATOM 264 O LYS A 17 13.502 -6.943 -27.629 1.00 0.00 O ATOM 265 CB LYS A 17 13.221 -5.486 -30.158 1.00 0.00 C ATOM 266 CG LYS A 17 12.341 -4.214 -30.083 1.00 0.00 C ATOM 267 CD LYS A 17 11.211 -4.215 -31.160 1.00 0.00 C ATOM 268 CE LYS A 17 11.771 -4.514 -32.567 1.00 0.00 C ATOM 269 NZ LYS A 17 12.968 -3.656 -32.840 1.00 0.00 N ATOM 0 H LYS A 17 15.279 -7.255 -29.387 1.00 0.00 H new ATOM 0 HA LYS A 17 14.666 -4.302 -29.171 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.612 -5.616 -31.167 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.626 -6.371 -29.931 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.895 -4.141 -29.091 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.968 -3.332 -30.217 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.460 -4.961 -30.900 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.710 -3.247 -31.165 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.044 -5.567 -32.642 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.003 -4.330 -33.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.977 -3.381 -33.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.926 -2.802 -32.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.834 -4.188 -32.619 1.00 0.00 H new ATOM 283 N CYS A 18 14.028 -4.950 -26.853 1.00 0.00 N ATOM 284 CA CYS A 18 13.624 -5.292 -25.471 1.00 0.00 C ATOM 285 C CYS A 18 12.579 -4.309 -25.034 1.00 0.00 C ATOM 286 O CYS A 18 12.408 -3.247 -25.605 1.00 0.00 O ATOM 287 CB CYS A 18 14.839 -5.206 -24.558 1.00 0.00 C ATOM 288 SG CYS A 18 14.717 -5.800 -22.858 1.00 0.00 S ATOM 0 H CYS A 18 14.385 -4.003 -26.975 1.00 0.00 H new ATOM 0 HA CYS A 18 13.222 -6.304 -25.425 1.00 0.00 H new ATOM 0 HB2 CYS A 18 15.648 -5.756 -25.039 1.00 0.00 H new ATOM 0 HB3 CYS A 18 15.144 -4.160 -24.518 1.00 0.00 H new ATOM 293 N GLN A 19 11.915 -4.732 -24.009 1.00 0.00 N ATOM 294 CA GLN A 19 10.819 -3.936 -23.377 1.00 0.00 C ATOM 295 C GLN A 19 10.447 -4.569 -22.043 1.00 0.00 C ATOM 296 O GLN A 19 11.159 -5.430 -21.569 1.00 0.00 O ATOM 297 CB GLN A 19 9.622 -3.903 -24.368 1.00 0.00 C ATOM 298 CG GLN A 19 9.562 -2.481 -24.979 1.00 0.00 C ATOM 299 CD GLN A 19 9.292 -2.553 -26.475 1.00 0.00 C ATOM 300 OE1 GLN A 19 8.172 -2.634 -26.925 1.00 0.00 O ATOM 301 NE2 GLN A 19 10.303 -2.532 -27.287 1.00 0.00 N ATOM 0 H GLN A 19 12.087 -5.631 -23.559 1.00 0.00 H new ATOM 0 HA GLN A 19 11.130 -2.911 -23.173 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.751 -4.651 -25.150 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.691 -4.138 -23.852 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.779 -1.902 -24.490 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.503 -1.961 -24.798 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.252 -2.464 -26.919 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.149 -2.584 -28.294 1.00 0.00 H new