USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 30 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 : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.101 F(o=-0.78,f=-0.1) USER MOD Single : A 23 ASN : amide:sc= -0.0119 X(o=-0.012,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.538 -2.398 -1.532 1.00 0.00 N ATOM 199 CA TYR A 19 -1.222 -3.704 -1.532 1.00 0.00 C ATOM 200 C TYR A 19 -2.458 -3.740 -0.603 1.00 0.00 C ATOM 201 O TYR A 19 -3.561 -3.996 -1.090 1.00 0.00 O ATOM 202 CB TYR A 19 -0.238 -4.834 -1.187 1.00 0.00 C ATOM 203 CG TYR A 19 0.640 -5.267 -2.374 1.00 0.00 C ATOM 204 CD1 TYR A 19 0.035 -5.575 -3.609 1.00 0.00 C ATOM 205 CD2 TYR A 19 2.026 -5.428 -2.173 1.00 0.00 C ATOM 206 CE1 TYR A 19 0.830 -6.047 -4.674 1.00 0.00 C ATOM 207 CE2 TYR A 19 2.833 -5.897 -3.234 1.00 0.00 C ATOM 208 CZ TYR A 19 2.218 -6.201 -4.467 1.00 0.00 C ATOM 209 OH TYR A 19 2.989 -6.636 -5.497 1.00 0.00 O ATOM 0 HA TYR A 19 -1.596 -3.861 -2.544 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.405 -4.508 -0.370 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.799 -5.696 -0.827 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.030 -5.450 -3.739 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.468 -5.195 -1.215 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.386 -6.286 -5.629 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.898 -6.020 -3.104 1.00 0.00 H new ATOM 0 HH TYR A 19 3.923 -6.692 -5.206 1.00 0.00 H new ATOM 212 N HIS A 20 -2.304 -3.234 0.622 1.00 0.00 N ATOM 213 CA HIS A 20 -3.437 -3.117 1.561 1.00 0.00 C ATOM 214 C HIS A 20 -4.403 -1.963 1.214 1.00 0.00 C ATOM 215 O HIS A 20 -5.571 -1.952 1.600 1.00 0.00 O ATOM 216 CB HIS A 20 -2.973 -3.074 3.039 1.00 0.00 C ATOM 217 CG HIS A 20 -2.280 -1.809 3.582 1.00 0.00 C ATOM 218 ND1 HIS A 20 -2.661 -0.538 3.421 1.00 0.00 N flip ATOM 219 CD2 HIS A 20 -1.329 -1.805 4.510 1.00 0.00 C flip ATOM 220 CE1 HIS A 20 -1.918 0.225 4.205 1.00 0.00 C flip ATOM 221 NE2 HIS A 20 -1.128 -0.567 4.925 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.414 -2.899 0.992 1.00 0.00 H new ATOM 0 HA HIS A 20 -4.017 -4.032 1.439 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.849 -3.259 3.661 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.291 -3.911 3.191 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.803 -2.677 4.869 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.947 1.304 4.252 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -0.486 -0.273 5.661 1.00 0.00 H new ATOM 225 N LEU A 21 -3.890 -1.035 0.399 1.00 0.00 N ATOM 226 CA LEU A 21 -4.625 0.142 -0.111 1.00 0.00 C ATOM 227 C LEU A 21 -5.751 -0.275 -1.061 1.00 0.00 C ATOM 228 O LEU A 21 -6.897 0.053 -0.794 1.00 0.00 O ATOM 229 CB LEU A 21 -3.639 1.117 -0.764 1.00 0.00 C ATOM 230 CG LEU A 21 -4.311 2.325 -1.436 1.00 0.00 C ATOM 231 CD1 LEU A 21 -4.852 3.325 -0.407 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.337 3.005 -2.389 1.00 0.00 C ATOM 0 H LEU A 21 -2.928 -1.077 0.063 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.106 0.655 0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.943 1.476 -0.006 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.051 0.580 -1.508 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.165 1.956 -2.005 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.319 4.163 -0.925 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.591 2.832 0.226 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.032 3.691 0.211 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.824 3.859 -2.859 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.463 3.346 -1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.025 2.297 -3.157 1.00 0.00 H new ATOM 234 N GLU A 22 -5.438 -1.189 -1.973 1.00 0.00 N ATOM 235 CA GLU A 22 -6.455 -1.750 -2.899 1.00 0.00 C ATOM 236 C GLU A 22 -7.595 -2.500 -2.193 1.00 0.00 C ATOM 237 O GLU A 22 -8.736 -2.485 -2.654 1.00 0.00 O ATOM 238 CB GLU A 22 -5.779 -2.586 -3.989 1.00 0.00 C ATOM 239 CG GLU A 22 -4.863 -1.747 -4.888 1.00 0.00 C ATOM 240 CD GLU A 22 -5.604 -0.548 -5.518 1.00 0.00 C ATOM 241 OE1 GLU A 22 -5.454 0.595 -5.105 1.00 0.00 O ATOM 242 OE2 GLU A 22 -6.414 -0.819 -6.555 1.00 0.00 O ATOM 0 H GLU A 22 -4.499 -1.565 -2.102 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.950 -0.904 -3.377 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.197 -3.382 -3.524 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.543 -3.066 -4.601 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.017 -1.383 -4.304 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.457 -2.377 -5.679 1.00 0.00 H new ATOM 245 N ASN A 23 -7.295 -2.979 -0.989 1.00 0.00 N ATOM 246 CA ASN A 23 -8.292 -3.578 -0.072 1.00 0.00 C ATOM 247 C ASN A 23 -9.082 -2.511 0.725 1.00 0.00 C ATOM 248 O ASN A 23 -10.309 -2.523 0.682 1.00 0.00 O ATOM 249 CB ASN A 23 -7.630 -4.580 0.877 1.00 0.00 C ATOM 250 CG ASN A 23 -7.258 -5.858 0.133 1.00 0.00 C ATOM 251 OD1 ASN A 23 -6.107 -6.158 -0.148 1.00 0.00 O ATOM 252 ND2 ASN A 23 -8.262 -6.632 -0.223 1.00 0.00 N ATOM 0 H ASN A 23 -6.349 -2.968 -0.608 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.012 -4.109 -0.695 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.737 -4.136 1.318 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.308 -4.815 1.698 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.084 -7.493 -0.739 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.218 -6.370 0.018 1.00 0.00 H new ATOM 256 N GLU A 24 -8.370 -1.584 1.357 1.00 0.00 N ATOM 257 CA GLU A 24 -9.019 -0.486 2.115 1.00 0.00 C ATOM 258 C GLU A 24 -9.892 0.418 1.229 1.00 0.00 C ATOM 259 O GLU A 24 -11.051 0.640 1.543 1.00 0.00 O ATOM 260 CB GLU A 24 -8.031 0.328 2.979 1.00 0.00 C ATOM 261 CG GLU A 24 -7.137 1.271 2.182 1.00 0.00 C ATOM 262 CD GLU A 24 -6.270 2.189 3.023 1.00 0.00 C ATOM 263 OE1 GLU A 24 -5.223 1.833 3.543 1.00 0.00 O ATOM 264 OE2 GLU A 24 -6.655 3.485 3.073 1.00 0.00 O ATOM 0 H GLU A 24 -7.350 -1.558 1.368 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.693 -0.982 2.813 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.596 0.910 3.707 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.402 -0.363 3.541 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.492 0.677 1.535 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.764 1.881 1.532 1.00 0.00 H new ATOM 267 N VAL A 25 -9.379 0.787 0.051 1.00 0.00 N ATOM 268 CA VAL A 25 -10.114 1.543 -0.982 1.00 0.00 C ATOM 269 C VAL A 25 -11.474 0.903 -1.303 1.00 0.00 C ATOM 270 O VAL A 25 -12.448 1.632 -1.394 1.00 0.00 O ATOM 271 CB VAL A 25 -9.248 1.794 -2.237 1.00 0.00 C ATOM 272 CG1 VAL A 25 -10.014 2.381 -3.430 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.144 2.796 -1.896 1.00 0.00 C ATOM 0 H VAL A 25 -8.421 0.566 -0.222 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.337 2.527 -0.569 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.870 0.813 -2.526 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.330 2.525 -4.266 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.809 1.696 -3.725 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.448 3.340 -3.147 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.531 2.976 -2.779 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.592 3.734 -1.568 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.521 2.393 -1.097 1.00 0.00 H new ATOM 275 N ALA A 26 -11.559 -0.425 -1.254 1.00 0.00 N ATOM 276 CA ALA A 26 -12.840 -1.141 -1.427 1.00 0.00 C ATOM 277 C ALA A 26 -13.844 -0.840 -0.288 1.00 0.00 C ATOM 278 O ALA A 26 -14.811 -0.128 -0.540 1.00 0.00 O ATOM 279 CB ALA A 26 -12.573 -2.640 -1.594 1.00 0.00 C ATOM 0 H ALA A 26 -10.758 -1.037 -1.096 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.319 -0.775 -2.335 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.519 -3.166 -1.721 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.946 -2.802 -2.471 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.063 -3.020 -0.709 1.00 0.00 H new ATOM 281 N ARG A 27 -13.498 -1.199 0.956 1.00 0.00 N ATOM 282 CA ARG A 27 -14.320 -0.858 2.143 1.00 0.00 C ATOM 283 C ARG A 27 -14.633 0.647 2.283 1.00 0.00 C ATOM 284 O ARG A 27 -15.665 1.032 2.820 1.00 0.00 O ATOM 285 CB ARG A 27 -13.735 -1.357 3.475 1.00 0.00 C ATOM 286 CG ARG A 27 -12.393 -0.717 3.863 1.00 0.00 C ATOM 287 CD ARG A 27 -11.855 -1.039 5.269 1.00 0.00 C ATOM 288 NE ARG A 27 -11.939 -2.483 5.557 1.00 0.00 N ATOM 289 CZ ARG A 27 -11.530 -3.462 4.747 1.00 0.00 C ATOM 290 NH1 ARG A 27 -10.342 -3.452 4.157 1.00 0.00 N ATOM 291 NH2 ARG A 27 -12.209 -4.599 4.776 1.00 0.00 N ATOM 0 H ARG A 27 -12.653 -1.727 1.175 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.249 -1.392 1.944 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -14.457 -1.165 4.269 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -13.604 -2.438 3.417 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -11.645 -1.026 3.133 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -12.494 0.365 3.777 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.819 -0.710 5.348 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -12.424 -0.484 6.015 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.344 -2.757 6.452 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.701 -2.675 4.315 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.070 -4.221 3.545 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.009 -4.699 5.401 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.932 -5.374 4.174 1.00 0.00 H new ATOM 298 N LEU A 28 -13.672 1.463 1.865 1.00 0.00 N ATOM 299 CA LEU A 28 -13.736 2.926 1.820 1.00 0.00 C ATOM 300 C LEU A 28 -14.732 3.444 0.759 1.00 0.00 C ATOM 301 O LEU A 28 -15.637 4.209 1.067 1.00 0.00 O ATOM 302 CB LEU A 28 -12.306 3.436 1.619 1.00 0.00 C ATOM 303 CG LEU A 28 -12.174 4.839 1.040 1.00 0.00 C ATOM 304 CD1 LEU A 28 -12.592 5.898 2.056 1.00 0.00 C ATOM 305 CD2 LEU A 28 -10.744 5.102 0.575 1.00 0.00 C ATOM 0 H LEU A 28 -12.777 1.106 1.529 1.00 0.00 H new ATOM 0 HA LEU A 28 -14.132 3.319 2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -11.794 3.411 2.581 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.783 2.742 0.961 1.00 0.00 H new ATOM 0 HG LEU A 28 -12.842 4.902 0.181 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -12.487 6.888 1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -13.631 5.737 2.343 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -11.957 5.826 2.939 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.674 6.110 0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.063 5.006 1.421 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -10.472 4.378 -0.194 1.00 0.00 H new ATOM 307 N LYS A 29 -14.555 3.013 -0.480 1.00 0.00 N ATOM 308 CA LYS A 29 -15.420 3.409 -1.606 1.00 0.00 C ATOM 309 C LYS A 29 -16.870 2.935 -1.400 1.00 0.00 C ATOM 310 O LYS A 29 -17.812 3.668 -1.713 1.00 0.00 O ATOM 311 CB LYS A 29 -14.830 2.872 -2.904 1.00 0.00 C ATOM 312 CG LYS A 29 -15.170 3.771 -4.104 1.00 0.00 C ATOM 313 CD LYS A 29 -13.880 4.133 -4.840 1.00 0.00 C ATOM 314 CE LYS A 29 -14.142 5.022 -6.069 1.00 0.00 C ATOM 315 NZ LYS A 29 -14.498 4.209 -7.242 1.00 0.00 N ATOM 0 H LYS A 29 -13.805 2.374 -0.746 1.00 0.00 H new ATOM 0 HA LYS A 29 -15.458 4.497 -1.660 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.747 2.793 -2.805 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.208 1.866 -3.086 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.855 3.256 -4.777 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -15.676 4.675 -3.765 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.207 4.650 -4.157 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.375 3.220 -5.155 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.947 5.723 -5.850 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.254 5.615 -6.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.670 4.832 -8.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.718 3.557 -7.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.359 3.662 -7.037 1.00 0.00 H new ATOM 320 N LYS A 30 -17.012 1.840 -0.654 1.00 0.00 N ATOM 321 CA LYS A 30 -18.306 1.336 -0.146 1.00 0.00 C ATOM 322 C LYS A 30 -19.071 2.360 0.738 1.00 0.00 C ATOM 323 O LYS A 30 -20.292 2.456 0.663 1.00 0.00 O ATOM 324 CB LYS A 30 -18.006 -0.008 0.530 1.00 0.00 C ATOM 325 CG LYS A 30 -18.504 -0.245 1.955 1.00 0.00 C ATOM 326 CD LYS A 30 -18.011 -1.622 2.364 1.00 0.00 C ATOM 327 CE LYS A 30 -18.703 -2.141 3.625 1.00 0.00 C ATOM 328 NZ LYS A 30 -18.516 -3.592 3.569 1.00 0.00 N ATOM 0 H LYS A 30 -16.220 1.260 -0.375 1.00 0.00 H new ATOM 0 HA LYS A 30 -19.014 1.185 -0.961 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -18.423 -0.794 -0.100 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -16.924 -0.142 0.532 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -18.122 0.520 2.631 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -19.592 -0.194 1.999 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.180 -2.323 1.546 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -16.935 -1.584 2.534 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.259 -1.717 4.526 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -19.760 -1.876 3.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -18.961 -4.032 4.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -18.954 -3.965 2.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -17.499 -3.811 3.565 1.00 0.00 H new