USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.666 (180deg=-0.666) USER MOD Single : A 17 THR OG1 : rot -150:sc= 0.667 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.150 -3.498 -0.155 1.00 0.00 N ATOM 2 CA GLY A 1 11.440 -3.471 1.261 1.00 0.00 C ATOM 3 C GLY A 1 10.353 -4.154 2.072 1.00 0.00 C ATOM 4 O GLY A 1 10.628 -4.711 3.133 1.00 0.00 O ATOM 0 H2 GLY A 1 11.915 -3.022 -0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.395 -3.963 1.446 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.545 -2.437 1.591 1.00 0.00 H new ATOM 8 N PHE A 2 9.115 -4.123 1.564 1.00 0.00 N ATOM 9 CA PHE A 2 7.981 -4.751 2.239 1.00 0.00 C ATOM 10 C PHE A 2 6.714 -4.584 1.394 1.00 0.00 C ATOM 11 O PHE A 2 6.543 -3.561 0.732 1.00 0.00 O ATOM 12 CB PHE A 2 7.760 -4.125 3.622 1.00 0.00 C ATOM 13 CG PHE A 2 6.969 -4.990 4.560 1.00 0.00 C ATOM 14 CD1 PHE A 2 7.511 -6.158 5.072 1.00 0.00 C ATOM 15 CD2 PHE A 2 5.683 -4.632 4.931 1.00 0.00 C ATOM 16 CE1 PHE A 2 6.785 -6.954 5.935 1.00 0.00 C ATOM 17 CE2 PHE A 2 4.952 -5.425 5.795 1.00 0.00 C ATOM 18 CZ PHE A 2 5.503 -6.587 6.298 1.00 0.00 C ATOM 0 H PHE A 2 8.876 -3.667 0.684 1.00 0.00 H new ATOM 0 HA PHE A 2 8.200 -5.811 2.364 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.729 -3.909 4.072 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.246 -3.172 3.501 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.513 -6.449 4.793 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.247 -3.724 4.541 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.218 -7.863 6.326 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.950 -5.136 6.077 1.00 0.00 H new ATOM 0 HZ PHE A 2 4.933 -7.208 6.974 1.00 0.00 H new ATOM 28 N CYS A 3 5.819 -5.565 1.417 1.00 0.00 N ATOM 29 CA CYS A 3 4.592 -5.466 0.646 1.00 0.00 C ATOM 30 C CYS A 3 3.417 -5.126 1.550 1.00 0.00 C ATOM 31 O CYS A 3 3.075 -5.879 2.461 1.00 0.00 O ATOM 32 CB CYS A 3 4.331 -6.765 -0.124 1.00 0.00 C ATOM 33 SG CYS A 3 5.449 -7.017 -1.545 1.00 0.00 S ATOM 0 H CYS A 3 5.920 -6.426 1.954 1.00 0.00 H new ATOM 0 HA CYS A 3 4.706 -4.660 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.432 -7.608 0.560 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.301 -6.765 -0.480 1.00 0.00 H new ATOM 38 N ARG A 4 2.809 -3.977 1.296 1.00 0.00 N ATOM 39 CA ARG A 4 1.677 -3.518 2.084 1.00 0.00 C ATOM 40 C ARG A 4 0.373 -4.058 1.512 1.00 0.00 C ATOM 41 O ARG A 4 -0.297 -3.390 0.724 1.00 0.00 O ATOM 42 CB ARG A 4 1.647 -1.987 2.117 1.00 0.00 C ATOM 43 CG ARG A 4 2.538 -1.381 3.187 1.00 0.00 C ATOM 44 CD ARG A 4 3.885 -0.957 2.622 1.00 0.00 C ATOM 45 NE ARG A 4 4.904 -0.850 3.668 1.00 0.00 N ATOM 46 CZ ARG A 4 6.219 -0.861 3.437 1.00 0.00 C ATOM 47 NH1 ARG A 4 6.686 -0.959 2.196 1.00 0.00 N ATOM 48 NH2 ARG A 4 7.069 -0.771 4.456 1.00 0.00 N ATOM 0 H ARG A 4 3.083 -3.343 0.546 1.00 0.00 H new ATOM 0 HA ARG A 4 1.787 -3.892 3.102 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.953 -1.606 1.143 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.621 -1.656 2.281 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.041 -0.518 3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.690 -2.105 3.987 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.208 -1.679 1.872 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.781 0.003 2.116 1.00 0.00 H new ATOM 0 HE ARG A 4 4.589 -0.761 4.634 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.038 -1.027 1.411 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.692 -0.967 2.029 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.716 -0.694 5.410 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.074 -0.779 4.284 1.00 0.00 H new ATOM 62 N CYS A 5 0.016 -5.270 1.906 1.00 0.00 N ATOM 63 CA CYS A 5 -1.208 -5.900 1.426 1.00 0.00 C ATOM 64 C CYS A 5 -2.420 -5.426 2.226 1.00 0.00 C ATOM 65 O CYS A 5 -3.110 -6.215 2.866 1.00 0.00 O ATOM 66 CB CYS A 5 -1.087 -7.423 1.498 1.00 0.00 C ATOM 67 SG CYS A 5 -0.186 -8.154 0.091 1.00 0.00 S ATOM 0 H CYS A 5 0.556 -5.839 2.558 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.353 -5.607 0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.580 -7.695 2.424 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.086 -7.856 1.543 1.00 0.00 H new ATOM 72 N LEU A 6 -2.676 -4.126 2.176 1.00 0.00 N ATOM 73 CA LEU A 6 -3.804 -3.543 2.884 1.00 0.00 C ATOM 74 C LEU A 6 -4.947 -3.281 1.913 1.00 0.00 C ATOM 75 O LEU A 6 -5.018 -2.215 1.295 1.00 0.00 O ATOM 76 CB LEU A 6 -3.392 -2.243 3.579 1.00 0.00 C ATOM 77 CG LEU A 6 -2.184 -2.357 4.509 1.00 0.00 C ATOM 78 CD1 LEU A 6 -1.396 -1.056 4.521 1.00 0.00 C ATOM 79 CD2 LEU A 6 -2.629 -2.725 5.916 1.00 0.00 C ATOM 0 H LEU A 6 -2.115 -3.455 1.651 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.138 -4.248 3.646 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.174 -1.495 2.816 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.240 -1.873 4.155 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.534 -3.148 4.135 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.540 -1.155 5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.047 -0.833 3.513 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.036 -0.246 4.871 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.757 -2.802 6.565 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.299 -1.955 6.299 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.151 -3.682 5.894 1.00 0.00 H new ATOM 91 N CYS A 7 -5.825 -4.263 1.776 1.00 0.00 N ATOM 92 CA CYS A 7 -6.966 -4.166 0.875 1.00 0.00 C ATOM 93 C CYS A 7 -7.949 -3.090 1.327 1.00 0.00 C ATOM 94 O CYS A 7 -8.133 -2.857 2.521 1.00 0.00 O ATOM 95 CB CYS A 7 -7.678 -5.519 0.778 1.00 0.00 C ATOM 96 SG CYS A 7 -7.071 -6.580 -0.574 1.00 0.00 S ATOM 0 H CYS A 7 -5.768 -5.146 2.283 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.590 -3.884 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.560 -6.049 1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.746 -5.347 0.640 1.00 0.00 H new ATOM 172 N CYS A 12 -8.949 -4.294 -4.029 1.00 0.00 N ATOM 173 CA CYS A 12 -7.935 -5.138 -3.414 1.00 0.00 C ATOM 174 C CYS A 12 -6.645 -5.093 -4.220 1.00 0.00 C ATOM 175 O CYS A 12 -6.572 -5.623 -5.328 1.00 0.00 O ATOM 176 CB CYS A 12 -8.435 -6.579 -3.290 1.00 0.00 C ATOM 177 SG CYS A 12 -8.760 -7.103 -1.574 1.00 0.00 S ATOM 0 HA CYS A 12 -7.733 -4.756 -2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.350 -6.687 -3.872 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.696 -7.249 -3.730 1.00 0.00 H new ATOM 182 N ARG A 13 -5.633 -4.447 -3.660 1.00 0.00 N ATOM 183 CA ARG A 13 -4.344 -4.321 -4.321 1.00 0.00 C ATOM 184 C ARG A 13 -3.222 -4.290 -3.292 1.00 0.00 C ATOM 185 O ARG A 13 -3.229 -3.464 -2.381 1.00 0.00 O ATOM 186 CB ARG A 13 -4.300 -3.048 -5.173 1.00 0.00 C ATOM 187 CG ARG A 13 -4.668 -3.267 -6.633 1.00 0.00 C ATOM 188 CD ARG A 13 -3.769 -4.305 -7.289 1.00 0.00 C ATOM 189 NE ARG A 13 -2.680 -3.689 -8.048 1.00 0.00 N ATOM 190 CZ ARG A 13 -2.399 -3.979 -9.322 1.00 0.00 C ATOM 191 NH1 ARG A 13 -3.134 -4.870 -9.982 1.00 0.00 N ATOM 192 NH2 ARG A 13 -1.385 -3.374 -9.933 1.00 0.00 N ATOM 0 H ARG A 13 -5.681 -4.000 -2.744 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.207 -5.186 -4.971 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.980 -2.312 -4.744 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.298 -2.623 -5.121 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.707 -3.589 -6.702 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.590 -2.324 -7.174 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.352 -4.959 -6.523 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.364 -4.932 -7.953 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.100 -2.996 -7.576 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.914 -5.333 -9.516 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.918 -5.090 -10.954 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.822 -2.689 -9.429 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.170 -3.595 -10.905 1.00 0.00 H new ATOM 206 N CYS A 14 -2.261 -5.185 -3.445 1.00 0.00 N ATOM 207 CA CYS A 14 -1.130 -5.248 -2.534 1.00 0.00 C ATOM 208 C CYS A 14 -0.078 -4.225 -2.939 1.00 0.00 C ATOM 209 O CYS A 14 0.460 -4.280 -4.048 1.00 0.00 O ATOM 210 CB CYS A 14 -0.523 -6.653 -2.527 1.00 0.00 C ATOM 211 SG CYS A 14 -1.427 -7.848 -1.488 1.00 0.00 S ATOM 0 H CYS A 14 -2.241 -5.879 -4.192 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.481 -5.018 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.491 -7.028 -3.550 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.508 -6.590 -2.178 1.00 0.00 H new ATOM 216 N ILE A 15 0.207 -3.289 -2.045 1.00 0.00 N ATOM 217 CA ILE A 15 1.193 -2.250 -2.310 1.00 0.00 C ATOM 218 C ILE A 15 2.608 -2.792 -2.099 1.00 0.00 C ATOM 219 O ILE A 15 3.270 -2.477 -1.104 1.00 0.00 O ATOM 220 CB ILE A 15 0.973 -1.014 -1.408 1.00 0.00 C ATOM 221 CG1 ILE A 15 -0.519 -0.689 -1.297 1.00 0.00 C ATOM 222 CG2 ILE A 15 1.737 0.186 -1.954 1.00 0.00 C ATOM 223 CD1 ILE A 15 -0.905 -0.044 0.017 1.00 0.00 C ATOM 0 H ILE A 15 -0.232 -3.227 -1.126 1.00 0.00 H new ATOM 0 HA ILE A 15 1.071 -1.942 -3.348 1.00 0.00 H new ATOM 0 HB ILE A 15 1.352 -1.243 -0.412 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.799 -0.024 -2.114 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.092 -1.607 -1.423 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.571 1.048 -1.307 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.802 -0.044 -1.986 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.385 0.414 -2.960 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.976 0.157 0.023 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.658 -0.716 0.839 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.359 0.892 0.137 1.00 0.00 H new ATOM 235 N CYS A 16 3.061 -3.621 -3.031 1.00 0.00 N ATOM 236 CA CYS A 16 4.386 -4.210 -2.951 1.00 0.00 C ATOM 237 C CYS A 16 5.445 -3.156 -3.234 1.00 0.00 C ATOM 238 O CYS A 16 5.568 -2.664 -4.354 1.00 0.00 O ATOM 239 CB CYS A 16 4.510 -5.381 -3.931 1.00 0.00 C ATOM 240 SG CYS A 16 4.215 -7.008 -3.161 1.00 0.00 S ATOM 0 H CYS A 16 2.526 -3.900 -3.853 1.00 0.00 H new ATOM 0 HA CYS A 16 4.541 -4.593 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.800 -5.239 -4.746 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.507 -5.372 -4.372 1.00 0.00 H new ATOM 245 N THR A 17 6.199 -2.804 -2.206 1.00 0.00 N ATOM 246 CA THR A 17 7.241 -1.807 -2.327 1.00 0.00 C ATOM 247 C THR A 17 8.581 -2.432 -1.962 1.00 0.00 C ATOM 248 O THR A 17 8.635 -3.270 -1.065 1.00 0.00 O ATOM 249 CB THR A 17 6.941 -0.609 -1.397 1.00 0.00 C ATOM 250 OG1 THR A 17 5.864 -0.947 -0.506 1.00 0.00 O ATOM 251 CG2 THR A 17 6.561 0.628 -2.199 1.00 0.00 C ATOM 0 H THR A 17 6.105 -3.200 -1.271 1.00 0.00 H new ATOM 0 HA THR A 17 7.279 -1.446 -3.355 1.00 0.00 H new ATOM 0 HB THR A 17 7.843 -0.388 -0.827 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.364 -0.136 -0.275 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.356 1.454 -1.518 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.383 0.899 -2.861 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.671 0.418 -2.793 1.00 0.00 H new ATOM 259 N ARG A 18 9.651 -2.053 -2.664 1.00 0.00 N ATOM 260 CA ARG A 18 10.978 -2.607 -2.397 1.00 0.00 C ATOM 261 C ARG A 18 11.354 -2.436 -0.923 1.00 0.00 C ATOM 262 O ARG A 18 11.792 -1.365 -0.494 1.00 0.00 O ATOM 263 CB ARG A 18 12.031 -1.953 -3.302 1.00 0.00 C ATOM 264 CG ARG A 18 11.924 -0.437 -3.394 1.00 0.00 C ATOM 265 CD ARG A 18 13.221 0.233 -2.963 1.00 0.00 C ATOM 266 NE ARG A 18 13.044 1.664 -2.702 1.00 0.00 N ATOM 267 CZ ARG A 18 12.727 2.175 -1.508 1.00 0.00 C ATOM 268 NH1 ARG A 18 12.510 1.371 -0.470 1.00 0.00 N ATOM 269 NH2 ARG A 18 12.619 3.491 -1.358 1.00 0.00 N ATOM 0 H ARG A 18 9.624 -1.367 -3.419 1.00 0.00 H new ATOM 0 HA ARG A 18 10.950 -3.674 -2.619 1.00 0.00 H new ATOM 0 HB2 ARG A 18 13.023 -2.214 -2.933 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.943 -2.373 -4.304 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.685 -0.148 -4.417 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.105 -0.089 -2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 18 13.599 -0.255 -2.064 1.00 0.00 H new ATOM 0 HD3 ARG A 18 13.974 0.097 -3.740 1.00 0.00 H new ATOM 0 HE ARG A 18 13.171 2.311 -3.480 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.585 0.360 -0.583 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.268 1.766 0.439 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.778 4.110 -2.153 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.377 3.882 -0.448 1.00 0.00 H new