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= -1.07 (180deg=-1.07) USER MOD Single : A 17 THR OG1 : rot 59:sc= 2.2 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.853 -0.130 -0.202 1.00 0.00 N ATOM 2 CA GLY A 1 10.931 0.327 1.166 1.00 0.00 C ATOM 3 C GLY A 1 10.030 -0.480 2.085 1.00 0.00 C ATOM 4 O GLY A 1 10.318 -0.619 3.271 1.00 0.00 O ATOM 0 H2 GLY A 1 11.482 0.446 -0.797 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.961 0.256 1.514 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.650 1.379 1.214 1.00 0.00 H new ATOM 8 N PHE A 2 8.940 -1.025 1.531 1.00 0.00 N ATOM 9 CA PHE A 2 8.001 -1.831 2.309 1.00 0.00 C ATOM 10 C PHE A 2 6.932 -2.449 1.401 1.00 0.00 C ATOM 11 O PHE A 2 6.620 -1.905 0.340 1.00 0.00 O ATOM 12 CB PHE A 2 7.324 -0.979 3.390 1.00 0.00 C ATOM 13 CG PHE A 2 6.705 -1.788 4.496 1.00 0.00 C ATOM 14 CD1 PHE A 2 7.485 -2.610 5.292 1.00 0.00 C ATOM 15 CD2 PHE A 2 5.340 -1.727 4.734 1.00 0.00 C ATOM 16 CE1 PHE A 2 6.916 -3.355 6.308 1.00 0.00 C ATOM 17 CE2 PHE A 2 4.767 -2.470 5.748 1.00 0.00 C ATOM 18 CZ PHE A 2 5.556 -3.286 6.536 1.00 0.00 C ATOM 0 H PHE A 2 8.690 -0.921 0.548 1.00 0.00 H new ATOM 0 HA PHE A 2 8.566 -2.632 2.787 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.060 -0.298 3.818 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.553 -0.364 2.926 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.549 -2.670 5.117 1.00 0.00 H new ATOM 0 HD2 PHE A 2 4.718 -1.092 4.120 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.535 -3.991 6.923 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.703 -2.413 5.925 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.110 -3.869 7.328 1.00 0.00 H new ATOM 28 N CYS A 3 6.356 -3.570 1.823 1.00 0.00 N ATOM 29 CA CYS A 3 5.317 -4.241 1.054 1.00 0.00 C ATOM 30 C CYS A 3 4.093 -4.457 1.937 1.00 0.00 C ATOM 31 O CYS A 3 4.234 -4.758 3.121 1.00 0.00 O ATOM 32 CB CYS A 3 5.844 -5.577 0.516 1.00 0.00 C ATOM 33 SG CYS A 3 7.179 -5.398 -0.713 1.00 0.00 S ATOM 0 H CYS A 3 6.594 -4.034 2.699 1.00 0.00 H new ATOM 0 HA CYS A 3 5.031 -3.621 0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.209 -6.176 1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.019 -6.128 0.065 1.00 0.00 H new ATOM 38 N ARG A 4 2.895 -4.284 1.381 1.00 0.00 N ATOM 39 CA ARG A 4 1.676 -4.453 2.164 1.00 0.00 C ATOM 40 C ARG A 4 0.492 -4.822 1.279 1.00 0.00 C ATOM 41 O ARG A 4 0.525 -4.629 0.063 1.00 0.00 O ATOM 42 CB ARG A 4 1.359 -3.171 2.944 1.00 0.00 C ATOM 43 CG ARG A 4 1.238 -1.933 2.067 1.00 0.00 C ATOM 44 CD ARG A 4 2.001 -0.758 2.657 1.00 0.00 C ATOM 45 NE ARG A 4 3.018 -0.243 1.738 1.00 0.00 N ATOM 46 CZ ARG A 4 3.915 0.686 2.066 1.00 0.00 C ATOM 47 NH1 ARG A 4 3.929 1.200 3.292 1.00 0.00 N ATOM 48 NH2 ARG A 4 4.801 1.100 1.168 1.00 0.00 N ATOM 0 H ARG A 4 2.745 -4.030 0.405 1.00 0.00 H new ATOM 0 HA ARG A 4 1.846 -5.270 2.865 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.426 -3.310 3.490 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.141 -3.005 3.685 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.620 -2.153 1.070 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.187 -1.667 1.954 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.301 0.040 2.906 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.477 -1.066 3.588 1.00 0.00 H new ATOM 0 HE ARG A 4 3.041 -0.618 0.790 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.251 0.883 3.986 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.617 1.911 3.539 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.795 0.707 0.227 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.488 1.811 1.419 1.00 0.00 H new ATOM 62 N CYS A 5 -0.553 -5.343 1.904 1.00 0.00 N ATOM 63 CA CYS A 5 -1.762 -5.735 1.200 1.00 0.00 C ATOM 64 C CYS A 5 -2.980 -5.157 1.910 1.00 0.00 C ATOM 65 O CYS A 5 -3.487 -5.729 2.873 1.00 0.00 O ATOM 66 CB CYS A 5 -1.855 -7.265 1.111 1.00 0.00 C ATOM 67 SG CYS A 5 -3.451 -7.906 0.499 1.00 0.00 S ATOM 0 H CYS A 5 -0.586 -5.505 2.910 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.730 -5.340 0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.061 -7.625 0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.667 -7.684 2.100 1.00 0.00 H new ATOM 72 N LEU A 6 -3.433 -4.004 1.440 1.00 0.00 N ATOM 73 CA LEU A 6 -4.580 -3.337 2.034 1.00 0.00 C ATOM 74 C LEU A 6 -5.829 -3.583 1.198 1.00 0.00 C ATOM 75 O LEU A 6 -6.208 -2.759 0.364 1.00 0.00 O ATOM 76 CB LEU A 6 -4.311 -1.835 2.160 1.00 0.00 C ATOM 77 CG LEU A 6 -5.173 -1.104 3.191 1.00 0.00 C ATOM 78 CD1 LEU A 6 -4.847 -1.581 4.599 1.00 0.00 C ATOM 79 CD2 LEU A 6 -4.975 0.400 3.077 1.00 0.00 C ATOM 0 H LEU A 6 -3.022 -3.511 0.647 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.745 -3.748 3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.262 -1.690 2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.466 -1.371 1.186 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.219 -1.332 2.988 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.471 -1.049 5.317 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.039 -2.651 4.674 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.797 -1.385 4.816 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.595 0.906 3.817 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.927 0.644 3.254 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.260 0.730 2.078 1.00 0.00 H new ATOM 91 N CYS A 7 -6.460 -4.724 1.418 1.00 0.00 N ATOM 92 CA CYS A 7 -7.661 -5.080 0.679 1.00 0.00 C ATOM 93 C CYS A 7 -8.851 -4.231 1.116 1.00 0.00 C ATOM 94 O CYS A 7 -9.244 -4.232 2.283 1.00 0.00 O ATOM 95 CB CYS A 7 -7.982 -6.566 0.856 1.00 0.00 C ATOM 96 SG CYS A 7 -7.231 -7.640 -0.409 1.00 0.00 S ATOM 0 H CYS A 7 -6.162 -5.420 2.102 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.471 -4.883 -0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.640 -6.887 1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.064 -6.699 0.835 1.00 0.00 H new ATOM 172 N CYS A 12 -8.303 -4.230 -3.844 1.00 0.00 N ATOM 173 CA CYS A 12 -7.269 -4.739 -2.955 1.00 0.00 C ATOM 174 C CYS A 12 -5.946 -4.039 -3.246 1.00 0.00 C ATOM 175 O CYS A 12 -5.376 -4.186 -4.329 1.00 0.00 O ATOM 176 CB CYS A 12 -7.120 -6.254 -3.110 1.00 0.00 C ATOM 177 SG CYS A 12 -8.285 -7.219 -2.094 1.00 0.00 S ATOM 0 HA CYS A 12 -7.559 -4.532 -1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.263 -6.518 -4.158 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.101 -6.538 -2.846 1.00 0.00 H new ATOM 182 N ARG A 13 -5.466 -3.261 -2.286 1.00 0.00 N ATOM 183 CA ARG A 13 -4.218 -2.531 -2.451 1.00 0.00 C ATOM 184 C ARG A 13 -3.039 -3.344 -1.932 1.00 0.00 C ATOM 185 O ARG A 13 -2.377 -2.962 -0.966 1.00 0.00 O ATOM 186 CB ARG A 13 -4.290 -1.178 -1.737 1.00 0.00 C ATOM 187 CG ARG A 13 -3.668 -0.039 -2.528 1.00 0.00 C ATOM 188 CD ARG A 13 -4.141 -0.037 -3.975 1.00 0.00 C ATOM 189 NE ARG A 13 -3.035 -0.237 -4.915 1.00 0.00 N ATOM 190 CZ ARG A 13 -2.982 -1.225 -5.812 1.00 0.00 C ATOM 191 NH1 ARG A 13 -3.964 -2.118 -5.885 1.00 0.00 N ATOM 192 NH2 ARG A 13 -1.941 -1.321 -6.634 1.00 0.00 N ATOM 0 H ARG A 13 -5.922 -3.119 -1.385 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.067 -2.355 -3.516 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.334 -0.940 -1.532 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.786 -1.258 -0.774 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.923 0.912 -2.060 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.582 -0.126 -2.500 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.882 -0.824 -4.115 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.636 0.910 -4.193 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.256 0.420 -4.882 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.763 -2.050 -5.254 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.919 -2.871 -6.572 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.183 -0.640 -6.579 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.900 -2.075 -7.319 1.00 0.00 H new ATOM 206 N CYS A 14 -2.785 -4.464 -2.581 1.00 0.00 N ATOM 207 CA CYS A 14 -1.687 -5.336 -2.202 1.00 0.00 C ATOM 208 C CYS A 14 -0.589 -5.267 -3.247 1.00 0.00 C ATOM 209 O CYS A 14 -0.720 -5.823 -4.336 1.00 0.00 O ATOM 210 CB CYS A 14 -2.187 -6.771 -2.035 1.00 0.00 C ATOM 211 SG CYS A 14 -3.811 -6.876 -1.215 1.00 0.00 S ATOM 0 H CYS A 14 -3.328 -4.794 -3.379 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.279 -5.003 -1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.251 -7.243 -3.016 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.458 -7.338 -1.456 1.00 0.00 H new ATOM 216 N ILE A 15 0.483 -4.564 -2.916 1.00 0.00 N ATOM 217 CA ILE A 15 1.607 -4.401 -3.827 1.00 0.00 C ATOM 218 C ILE A 15 2.903 -4.217 -3.052 1.00 0.00 C ATOM 219 O ILE A 15 2.893 -4.061 -1.827 1.00 0.00 O ATOM 220 CB ILE A 15 1.424 -3.186 -4.769 1.00 0.00 C ATOM 221 CG1 ILE A 15 0.516 -2.129 -4.131 1.00 0.00 C ATOM 222 CG2 ILE A 15 0.867 -3.628 -6.114 1.00 0.00 C ATOM 223 CD1 ILE A 15 1.248 -0.866 -3.732 1.00 0.00 C ATOM 0 H ILE A 15 0.599 -4.094 -2.018 1.00 0.00 H new ATOM 0 HA ILE A 15 1.651 -5.308 -4.429 1.00 0.00 H new ATOM 0 HB ILE A 15 2.403 -2.737 -4.933 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.278 -1.873 -4.832 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.038 -2.556 -3.250 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.746 -2.759 -6.761 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.556 -4.333 -6.579 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.100 -4.108 -5.967 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.544 -0.162 -3.287 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.025 -1.109 -3.007 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.703 -0.415 -4.614 1.00 0.00 H new ATOM 235 N CYS A 16 4.009 -4.215 -3.773 1.00 0.00 N ATOM 236 CA CYS A 16 5.312 -4.031 -3.169 1.00 0.00 C ATOM 237 C CYS A 16 5.876 -2.675 -3.566 1.00 0.00 C ATOM 238 O CYS A 16 5.761 -2.259 -4.717 1.00 0.00 O ATOM 239 CB CYS A 16 6.264 -5.151 -3.593 1.00 0.00 C ATOM 240 SG CYS A 16 6.505 -6.435 -2.323 1.00 0.00 S ATOM 0 H CYS A 16 4.028 -4.340 -4.785 1.00 0.00 H new ATOM 0 HA CYS A 16 5.206 -4.067 -2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.879 -5.618 -4.499 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.231 -4.716 -3.845 1.00 0.00 H new ATOM 245 N THR A 17 6.477 -1.993 -2.610 1.00 0.00 N ATOM 246 CA THR A 17 7.055 -0.686 -2.854 1.00 0.00 C ATOM 247 C THR A 17 8.481 -0.660 -2.326 1.00 0.00 C ATOM 248 O THR A 17 8.757 -1.270 -1.296 1.00 0.00 O ATOM 249 CB THR A 17 6.215 0.420 -2.169 1.00 0.00 C ATOM 250 OG1 THR A 17 5.334 -0.164 -1.198 1.00 0.00 O ATOM 251 CG2 THR A 17 5.399 1.195 -3.195 1.00 0.00 C ATOM 0 H THR A 17 6.578 -2.325 -1.651 1.00 0.00 H new ATOM 0 HA THR A 17 7.059 -0.495 -3.927 1.00 0.00 H new ATOM 0 HB THR A 17 6.899 1.109 -1.674 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.860 -0.651 -0.530 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.817 1.966 -2.690 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.070 1.661 -3.917 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.725 0.513 -3.714 1.00 0.00 H new ATOM 259 N ARG A 18 9.386 0.018 -3.032 1.00 0.00 N ATOM 260 CA ARG A 18 10.786 0.095 -2.613 1.00 0.00 C ATOM 261 C ARG A 18 10.904 0.718 -1.220 1.00 0.00 C ATOM 262 O ARG A 18 11.017 1.937 -1.078 1.00 0.00 O ATOM 263 CB ARG A 18 11.617 0.901 -3.624 1.00 0.00 C ATOM 264 CG ARG A 18 10.807 1.895 -4.447 1.00 0.00 C ATOM 265 CD ARG A 18 10.858 3.294 -3.851 1.00 0.00 C ATOM 266 NE ARG A 18 12.125 3.972 -4.132 1.00 0.00 N ATOM 267 CZ ARG A 18 13.077 4.190 -3.220 1.00 0.00 C ATOM 268 NH1 ARG A 18 12.917 3.760 -1.970 1.00 0.00 N ATOM 269 NH2 ARG A 18 14.190 4.832 -3.561 1.00 0.00 N ATOM 0 H ARG A 18 9.176 0.521 -3.894 1.00 0.00 H new ATOM 0 HA ARG A 18 11.178 -0.921 -2.574 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.397 1.441 -3.088 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.117 0.208 -4.301 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.190 1.920 -5.467 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.771 1.561 -4.504 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.035 3.887 -4.250 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.713 3.233 -2.772 1.00 0.00 H new ATOM 0 HE ARG A 18 12.291 4.298 -5.084 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.066 3.263 -1.707 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.645 3.928 -1.276 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.317 5.158 -4.519 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.917 4.998 -2.865 1.00 0.00 H new