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= -1.02 (180deg=-1.02) USER MOD Single : A 17 THR OG1 : rot 55:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.556 -1.431 -0.890 1.00 0.00 N ATOM 2 CA GLY A 1 11.014 -0.794 0.326 1.00 0.00 C ATOM 3 C GLY A 1 9.953 -0.865 1.408 1.00 0.00 C ATOM 4 O GLY A 1 10.254 -0.753 2.594 1.00 0.00 O ATOM 0 H2 GLY A 1 11.299 -1.370 -1.615 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.926 -1.279 0.674 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.264 0.248 0.124 1.00 0.00 H new ATOM 8 N PHE A 2 8.704 -1.067 0.990 1.00 0.00 N ATOM 9 CA PHE A 2 7.583 -1.168 1.919 1.00 0.00 C ATOM 10 C PHE A 2 6.512 -2.109 1.348 1.00 0.00 C ATOM 11 O PHE A 2 6.009 -1.869 0.252 1.00 0.00 O ATOM 12 CB PHE A 2 6.971 0.214 2.159 1.00 0.00 C ATOM 13 CG PHE A 2 7.291 0.792 3.508 1.00 0.00 C ATOM 14 CD1 PHE A 2 6.792 0.208 4.662 1.00 0.00 C ATOM 15 CD2 PHE A 2 8.089 1.918 3.621 1.00 0.00 C ATOM 16 CE1 PHE A 2 7.083 0.740 5.905 1.00 0.00 C ATOM 17 CE2 PHE A 2 8.384 2.454 4.860 1.00 0.00 C ATOM 18 CZ PHE A 2 7.881 1.864 6.003 1.00 0.00 C ATOM 0 H PHE A 2 8.444 -1.164 0.009 1.00 0.00 H new ATOM 0 HA PHE A 2 7.949 -1.567 2.865 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.326 0.897 1.388 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.889 0.146 2.051 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.170 -0.672 4.590 1.00 0.00 H new ATOM 0 HD2 PHE A 2 8.485 2.383 2.730 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.687 0.278 6.797 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.007 3.333 4.934 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.111 2.281 6.972 1.00 0.00 H new ATOM 28 N CYS A 3 6.154 -3.175 2.066 1.00 0.00 N ATOM 29 CA CYS A 3 5.146 -4.103 1.574 1.00 0.00 C ATOM 30 C CYS A 3 4.232 -4.548 2.704 1.00 0.00 C ATOM 31 O CYS A 3 4.674 -4.707 3.842 1.00 0.00 O ATOM 32 CB CYS A 3 5.811 -5.321 0.926 1.00 0.00 C ATOM 33 SG CYS A 3 6.113 -5.143 -0.865 1.00 0.00 S ATOM 0 H CYS A 3 6.544 -3.412 2.978 1.00 0.00 H new ATOM 0 HA CYS A 3 4.547 -3.589 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.761 -5.512 1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.182 -6.196 1.092 1.00 0.00 H new ATOM 38 N ARG A 4 2.957 -4.744 2.387 1.00 0.00 N ATOM 39 CA ARG A 4 1.982 -5.173 3.381 1.00 0.00 C ATOM 40 C ARG A 4 0.741 -5.766 2.722 1.00 0.00 C ATOM 41 O ARG A 4 0.034 -6.564 3.339 1.00 0.00 O ATOM 42 CB ARG A 4 1.573 -4.004 4.281 1.00 0.00 C ATOM 43 CG ARG A 4 1.709 -4.306 5.766 1.00 0.00 C ATOM 44 CD ARG A 4 0.359 -4.594 6.408 1.00 0.00 C ATOM 45 NE ARG A 4 -0.201 -5.876 5.964 1.00 0.00 N ATOM 46 CZ ARG A 4 -0.784 -6.763 6.770 1.00 0.00 C ATOM 47 NH1 ARG A 4 -0.875 -6.523 8.074 1.00 0.00 N ATOM 48 NH2 ARG A 4 -1.270 -7.897 6.267 1.00 0.00 N ATOM 0 H ARG A 4 2.575 -4.613 1.450 1.00 0.00 H new ATOM 0 HA ARG A 4 2.456 -5.944 3.988 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.186 -3.136 4.037 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.539 -3.735 4.066 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.368 -5.163 5.904 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.178 -3.460 6.268 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.468 -4.603 7.492 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.337 -3.791 6.164 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.140 -6.103 4.972 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.498 -5.658 8.461 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.322 -7.204 8.688 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.195 -8.085 5.267 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.717 -8.577 6.882 1.00 0.00 H new ATOM 62 N CYS A 5 0.480 -5.363 1.477 1.00 0.00 N ATOM 63 CA CYS A 5 -0.683 -5.847 0.731 1.00 0.00 C ATOM 64 C CYS A 5 -1.978 -5.527 1.472 1.00 0.00 C ATOM 65 O CYS A 5 -2.932 -6.302 1.449 1.00 0.00 O ATOM 66 CB CYS A 5 -0.574 -7.355 0.479 1.00 0.00 C ATOM 67 SG CYS A 5 0.296 -7.784 -1.063 1.00 0.00 S ATOM 0 H CYS A 5 1.061 -4.700 0.963 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.702 -5.334 -0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.055 -7.817 1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.576 -7.782 0.450 1.00 0.00 H new ATOM 72 N LEU A 6 -2.002 -4.376 2.129 1.00 0.00 N ATOM 73 CA LEU A 6 -3.174 -3.953 2.874 1.00 0.00 C ATOM 74 C LEU A 6 -4.211 -3.358 1.934 1.00 0.00 C ATOM 75 O LEU A 6 -3.963 -2.350 1.274 1.00 0.00 O ATOM 76 CB LEU A 6 -2.784 -2.937 3.951 1.00 0.00 C ATOM 77 CG LEU A 6 -3.592 -3.020 5.250 1.00 0.00 C ATOM 78 CD1 LEU A 6 -3.738 -4.466 5.705 1.00 0.00 C ATOM 79 CD2 LEU A 6 -2.935 -2.183 6.337 1.00 0.00 C ATOM 0 H LEU A 6 -1.222 -3.720 2.160 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.608 -4.825 3.363 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.729 -3.071 4.189 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.893 -1.934 3.538 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.589 -2.622 5.059 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.315 -4.500 6.629 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.253 -5.040 4.934 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.751 -4.894 5.878 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.521 -2.252 7.254 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.927 -2.553 6.522 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.886 -1.143 6.015 1.00 0.00 H new ATOM 91 N CYS A 7 -5.365 -3.995 1.876 1.00 0.00 N ATOM 92 CA CYS A 7 -6.444 -3.542 1.018 1.00 0.00 C ATOM 93 C CYS A 7 -7.304 -2.509 1.738 1.00 0.00 C ATOM 94 O CYS A 7 -7.437 -2.541 2.963 1.00 0.00 O ATOM 95 CB CYS A 7 -7.299 -4.734 0.577 1.00 0.00 C ATOM 96 SG CYS A 7 -6.739 -5.511 -0.974 1.00 0.00 S ATOM 0 H CYS A 7 -5.580 -4.833 2.416 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.013 -3.072 0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.296 -5.483 1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.330 -4.403 0.454 1.00 0.00 H new ATOM 172 N CYS A 12 -7.920 -2.428 -3.764 1.00 0.00 N ATOM 173 CA CYS A 12 -7.568 -3.788 -3.391 1.00 0.00 C ATOM 174 C CYS A 12 -6.851 -4.483 -4.540 1.00 0.00 C ATOM 175 O CYS A 12 -7.483 -4.940 -5.490 1.00 0.00 O ATOM 176 CB CYS A 12 -8.816 -4.580 -2.988 1.00 0.00 C ATOM 177 SG CYS A 12 -8.468 -6.012 -1.916 1.00 0.00 S ATOM 0 HA CYS A 12 -6.897 -3.745 -2.533 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.507 -3.913 -2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.320 -4.928 -3.890 1.00 0.00 H new ATOM 182 N ARG A 13 -5.528 -4.547 -4.453 1.00 0.00 N ATOM 183 CA ARG A 13 -4.726 -5.180 -5.492 1.00 0.00 C ATOM 184 C ARG A 13 -3.338 -5.538 -4.967 1.00 0.00 C ATOM 185 O ARG A 13 -2.383 -5.620 -5.740 1.00 0.00 O ATOM 186 CB ARG A 13 -4.599 -4.259 -6.710 1.00 0.00 C ATOM 187 CG ARG A 13 -5.089 -4.890 -8.004 1.00 0.00 C ATOM 188 CD ARG A 13 -3.947 -5.127 -8.981 1.00 0.00 C ATOM 189 NE ARG A 13 -2.871 -5.926 -8.389 1.00 0.00 N ATOM 190 CZ ARG A 13 -2.384 -7.049 -8.923 1.00 0.00 C ATOM 191 NH1 ARG A 13 -2.882 -7.519 -10.066 1.00 0.00 N ATOM 192 NH2 ARG A 13 -1.405 -7.705 -8.307 1.00 0.00 N ATOM 0 H ARG A 13 -4.988 -4.169 -3.674 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.232 -6.098 -5.792 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.164 -3.345 -6.525 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.555 -3.970 -6.829 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.582 -5.837 -7.784 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.834 -4.242 -8.465 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.328 -5.634 -9.867 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.547 -4.168 -9.310 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.467 -5.603 -7.510 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.638 -7.021 -10.536 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.507 -8.377 -10.471 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.027 -7.350 -7.428 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.032 -8.563 -8.713 1.00 0.00 H new ATOM 206 N CYS A 14 -3.243 -5.757 -3.654 1.00 0.00 N ATOM 207 CA CYS A 14 -1.976 -6.112 -3.009 1.00 0.00 C ATOM 208 C CYS A 14 -0.920 -5.033 -3.247 1.00 0.00 C ATOM 209 O CYS A 14 -0.079 -5.150 -4.138 1.00 0.00 O ATOM 210 CB CYS A 14 -1.469 -7.469 -3.513 1.00 0.00 C ATOM 211 SG CYS A 14 -1.136 -8.678 -2.192 1.00 0.00 S ATOM 0 H CYS A 14 -4.034 -5.694 -3.013 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.158 -6.186 -1.937 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.207 -7.889 -4.197 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.555 -7.313 -4.086 1.00 0.00 H new ATOM 216 N ILE A 15 -0.980 -3.974 -2.448 1.00 0.00 N ATOM 217 CA ILE A 15 -0.039 -2.870 -2.575 1.00 0.00 C ATOM 218 C ILE A 15 1.365 -3.290 -2.105 1.00 0.00 C ATOM 219 O ILE A 15 1.535 -3.699 -0.950 1.00 0.00 O ATOM 220 CB ILE A 15 -0.499 -1.644 -1.753 1.00 0.00 C ATOM 221 CG1 ILE A 15 -1.979 -1.342 -2.017 1.00 0.00 C ATOM 222 CG2 ILE A 15 0.360 -0.430 -2.079 1.00 0.00 C ATOM 223 CD1 ILE A 15 -2.295 -1.029 -3.466 1.00 0.00 C ATOM 0 H ILE A 15 -1.670 -3.857 -1.706 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.003 -2.598 -3.630 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.380 -1.876 -0.695 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.576 -2.198 -1.702 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.283 -0.497 -1.399 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.022 0.423 -1.491 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.401 -0.646 -1.839 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.273 -0.197 -3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.361 -0.827 -3.570 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.727 -0.154 -3.781 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.025 -1.881 -4.090 1.00 0.00 H new ATOM 235 N CYS A 16 2.364 -3.192 -2.988 1.00 0.00 N ATOM 236 CA CYS A 16 3.729 -3.559 -2.645 1.00 0.00 C ATOM 237 C CYS A 16 4.708 -2.602 -3.312 1.00 0.00 C ATOM 238 O CYS A 16 4.701 -2.441 -4.532 1.00 0.00 O ATOM 239 CB CYS A 16 4.026 -4.998 -3.077 1.00 0.00 C ATOM 240 SG CYS A 16 4.532 -6.096 -1.712 1.00 0.00 S ATOM 0 H CYS A 16 2.246 -2.860 -3.945 1.00 0.00 H new ATOM 0 HA CYS A 16 3.844 -3.492 -1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.138 -5.414 -3.553 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.814 -4.985 -3.830 1.00 0.00 H new ATOM 245 N THR A 17 5.540 -1.969 -2.508 1.00 0.00 N ATOM 246 CA THR A 17 6.523 -1.026 -3.005 1.00 0.00 C ATOM 247 C THR A 17 7.922 -1.524 -2.659 1.00 0.00 C ATOM 248 O THR A 17 8.111 -2.141 -1.611 1.00 0.00 O ATOM 249 CB THR A 17 6.291 0.369 -2.375 1.00 0.00 C ATOM 250 OG1 THR A 17 5.368 0.258 -1.285 1.00 0.00 O ATOM 251 CG2 THR A 17 5.740 1.353 -3.398 1.00 0.00 C ATOM 0 H THR A 17 5.554 -2.093 -1.496 1.00 0.00 H new ATOM 0 HA THR A 17 6.424 -0.942 -4.087 1.00 0.00 H new ATOM 0 HB THR A 17 7.251 0.742 -2.018 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.693 -0.412 -0.648 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.588 2.323 -2.925 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.448 1.457 -4.220 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.789 0.984 -3.782 1.00 0.00 H new ATOM 259 N ARG A 18 8.901 -1.279 -3.528 1.00 0.00 N ATOM 260 CA ARG A 18 10.262 -1.722 -3.266 1.00 0.00 C ATOM 261 C ARG A 18 10.852 -0.948 -2.089 1.00 0.00 C ATOM 262 O ARG A 18 11.523 0.065 -2.265 1.00 0.00 O ATOM 263 CB ARG A 18 11.130 -1.559 -4.514 1.00 0.00 C ATOM 264 CG ARG A 18 11.156 -2.801 -5.389 1.00 0.00 C ATOM 265 CD ARG A 18 11.707 -4.004 -4.635 1.00 0.00 C ATOM 266 NE ARG A 18 10.662 -4.976 -4.301 1.00 0.00 N ATOM 267 CZ ARG A 18 10.691 -5.768 -3.223 1.00 0.00 C ATOM 268 NH1 ARG A 18 11.725 -5.722 -2.389 1.00 0.00 N ATOM 269 NH2 ARG A 18 9.687 -6.609 -2.984 1.00 0.00 N ATOM 0 H ARG A 18 8.776 -0.781 -4.410 1.00 0.00 H new ATOM 0 HA ARG A 18 10.240 -2.780 -3.006 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.760 -0.717 -5.099 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.148 -1.314 -4.212 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.148 -3.021 -5.740 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.767 -2.613 -6.272 1.00 0.00 H new ATOM 0 HD2 ARG A 18 12.472 -4.490 -5.240 1.00 0.00 H new ATOM 0 HD3 ARG A 18 12.192 -3.666 -3.719 1.00 0.00 H new ATOM 0 HE ARG A 18 9.863 -5.053 -4.930 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.498 -5.082 -2.570 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.745 -6.327 -1.568 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.893 -6.651 -3.623 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.711 -7.212 -2.162 1.00 0.00 H new