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= -1.23 (180deg=-1.23) USER MOD Single : A 17 THR OG1 : rot 65:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.613 0.189 -1.082 1.00 0.00 N ATOM 2 CA GLY A 1 9.893 0.813 0.189 1.00 0.00 C ATOM 3 C GLY A 1 8.869 0.394 1.226 1.00 0.00 C ATOM 4 O GLY A 1 9.146 0.406 2.424 1.00 0.00 O ATOM 0 H2 GLY A 1 10.324 0.488 -1.780 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.892 0.536 0.524 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.883 1.897 0.078 1.00 0.00 H new ATOM 8 N PHE A 2 7.679 0.004 0.760 1.00 0.00 N ATOM 9 CA PHE A 2 6.615 -0.432 1.655 1.00 0.00 C ATOM 10 C PHE A 2 5.681 -1.416 0.932 1.00 0.00 C ATOM 11 O PHE A 2 5.069 -1.052 -0.073 1.00 0.00 O ATOM 12 CB PHE A 2 5.817 0.784 2.147 1.00 0.00 C ATOM 13 CG PHE A 2 4.535 0.432 2.850 1.00 0.00 C ATOM 14 CD1 PHE A 2 4.556 -0.173 4.096 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.309 0.707 2.263 1.00 0.00 C ATOM 16 CE1 PHE A 2 3.379 -0.498 4.743 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.130 0.386 2.907 1.00 0.00 C ATOM 18 CZ PHE A 2 2.164 -0.217 4.148 1.00 0.00 C ATOM 0 H PHE A 2 7.433 -0.017 -0.230 1.00 0.00 H new ATOM 0 HA PHE A 2 7.060 -0.938 2.512 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.442 1.366 2.824 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.588 1.424 1.295 1.00 0.00 H new ATOM 0 HD1 PHE A 2 5.503 -0.393 4.567 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.276 1.177 1.291 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.409 -0.971 5.713 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.182 0.607 2.440 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.243 -0.469 4.653 1.00 0.00 H new ATOM 28 N CYS A 3 5.555 -2.651 1.432 1.00 0.00 N ATOM 29 CA CYS A 3 4.680 -3.628 0.802 1.00 0.00 C ATOM 30 C CYS A 3 3.799 -4.293 1.851 1.00 0.00 C ATOM 31 O CYS A 3 4.278 -4.673 2.924 1.00 0.00 O ATOM 32 CB CYS A 3 5.495 -4.690 0.050 1.00 0.00 C ATOM 33 SG CYS A 3 6.304 -4.085 -1.471 1.00 0.00 S ATOM 0 H CYS A 3 6.044 -2.988 2.261 1.00 0.00 H new ATOM 0 HA CYS A 3 4.049 -3.107 0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.258 -5.086 0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.837 -5.519 -0.209 1.00 0.00 H new ATOM 38 N ARG A 4 2.514 -4.419 1.547 1.00 0.00 N ATOM 39 CA ARG A 4 1.565 -5.031 2.466 1.00 0.00 C ATOM 40 C ARG A 4 0.316 -5.476 1.720 1.00 0.00 C ATOM 41 O ARG A 4 -0.173 -4.768 0.841 1.00 0.00 O ATOM 42 CB ARG A 4 1.183 -4.043 3.574 1.00 0.00 C ATOM 43 CG ARG A 4 1.044 -4.685 4.946 1.00 0.00 C ATOM 44 CD ARG A 4 2.388 -5.150 5.482 1.00 0.00 C ATOM 45 NE ARG A 4 2.875 -4.296 6.566 1.00 0.00 N ATOM 46 CZ ARG A 4 4.054 -3.671 6.553 1.00 0.00 C ATOM 47 NH1 ARG A 4 4.859 -3.780 5.501 1.00 0.00 N ATOM 48 NH2 ARG A 4 4.424 -2.928 7.592 1.00 0.00 N ATOM 0 H ARG A 4 2.104 -4.104 0.668 1.00 0.00 H new ATOM 0 HA ARG A 4 2.038 -5.904 2.917 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.938 -3.258 3.625 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.241 -3.562 3.311 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.602 -3.970 5.640 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.362 -5.533 4.885 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.299 -6.175 5.841 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.117 -5.158 4.672 1.00 0.00 H new ATOM 0 HE ARG A 4 2.276 -4.171 7.382 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.577 -4.343 4.699 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.759 -3.300 5.496 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.807 -2.836 8.399 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.325 -2.450 7.582 1.00 0.00 H new ATOM 62 N CYS A 5 -0.203 -6.643 2.073 1.00 0.00 N ATOM 63 CA CYS A 5 -1.403 -7.168 1.436 1.00 0.00 C ATOM 64 C CYS A 5 -2.647 -6.533 2.050 1.00 0.00 C ATOM 65 O CYS A 5 -3.484 -7.211 2.638 1.00 0.00 O ATOM 66 CB CYS A 5 -1.464 -8.693 1.564 1.00 0.00 C ATOM 67 SG CYS A 5 -0.797 -9.585 0.119 1.00 0.00 S ATOM 0 H CYS A 5 0.188 -7.245 2.798 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.367 -6.917 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.910 -8.995 2.453 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.500 -8.994 1.717 1.00 0.00 H new ATOM 72 N LEU A 6 -2.749 -5.222 1.907 1.00 0.00 N ATOM 73 CA LEU A 6 -3.875 -4.476 2.436 1.00 0.00 C ATOM 74 C LEU A 6 -4.479 -3.609 1.344 1.00 0.00 C ATOM 75 O LEU A 6 -3.883 -3.435 0.278 1.00 0.00 O ATOM 76 CB LEU A 6 -3.431 -3.605 3.615 1.00 0.00 C ATOM 77 CG LEU A 6 -4.370 -3.621 4.821 1.00 0.00 C ATOM 78 CD1 LEU A 6 -3.689 -4.265 6.019 1.00 0.00 C ATOM 79 CD2 LEU A 6 -4.825 -2.208 5.159 1.00 0.00 C ATOM 0 H LEU A 6 -2.057 -4.649 1.424 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.628 -5.180 2.789 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.443 -3.934 3.938 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.327 -2.577 3.268 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.249 -4.214 4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.372 -4.268 6.868 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.412 -5.290 5.773 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.793 -3.699 6.276 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.493 -2.237 6.020 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.957 -1.593 5.394 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.352 -1.781 4.305 1.00 0.00 H new ATOM 91 N CYS A 7 -5.655 -3.070 1.610 1.00 0.00 N ATOM 92 CA CYS A 7 -6.336 -2.221 0.649 1.00 0.00 C ATOM 93 C CYS A 7 -5.948 -0.763 0.825 1.00 0.00 C ATOM 94 O CYS A 7 -6.136 -0.176 1.891 1.00 0.00 O ATOM 95 CB CYS A 7 -7.852 -2.374 0.769 1.00 0.00 C ATOM 96 SG CYS A 7 -8.556 -3.646 -0.328 1.00 0.00 S ATOM 0 H CYS A 7 -6.160 -3.206 2.486 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.025 -2.540 -0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.102 -2.620 1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.322 -1.416 0.547 1.00 0.00 H new ATOM 172 N CYS A 12 -6.449 -2.356 -4.244 1.00 0.00 N ATOM 173 CA CYS A 12 -6.987 -3.352 -3.326 1.00 0.00 C ATOM 174 C CYS A 12 -6.476 -4.742 -3.689 1.00 0.00 C ATOM 175 O CYS A 12 -7.254 -5.677 -3.863 1.00 0.00 O ATOM 176 CB CYS A 12 -8.520 -3.334 -3.352 1.00 0.00 C ATOM 177 SG CYS A 12 -9.283 -2.565 -1.886 1.00 0.00 S ATOM 0 HA CYS A 12 -6.651 -3.106 -2.319 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.851 -2.800 -4.242 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.883 -4.358 -3.442 1.00 0.00 H new ATOM 182 N ARG A 13 -5.161 -4.871 -3.814 1.00 0.00 N ATOM 183 CA ARG A 13 -4.558 -6.150 -4.164 1.00 0.00 C ATOM 184 C ARG A 13 -3.091 -6.196 -3.754 1.00 0.00 C ATOM 185 O ARG A 13 -2.212 -6.348 -4.600 1.00 0.00 O ATOM 186 CB ARG A 13 -4.690 -6.410 -5.667 1.00 0.00 C ATOM 187 CG ARG A 13 -5.019 -7.856 -6.005 1.00 0.00 C ATOM 188 CD ARG A 13 -3.822 -8.579 -6.603 1.00 0.00 C ATOM 189 NE ARG A 13 -3.091 -9.361 -5.603 1.00 0.00 N ATOM 190 CZ ARG A 13 -1.760 -9.370 -5.490 1.00 0.00 C ATOM 191 NH1 ARG A 13 -1.015 -8.634 -6.309 1.00 0.00 N ATOM 192 NH2 ARG A 13 -1.176 -10.109 -4.552 1.00 0.00 N ATOM 0 H ARG A 13 -4.495 -4.110 -3.679 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.090 -6.930 -3.620 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.469 -5.764 -6.073 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.758 -6.133 -6.159 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.345 -8.375 -5.104 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.851 -7.885 -6.709 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.160 -9.239 -7.402 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.149 -7.851 -7.055 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.631 -9.933 -4.954 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.460 -8.061 -7.026 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.001 -8.643 -6.220 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.744 -10.670 -3.917 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.160 -10.115 -4.467 1.00 0.00 H new ATOM 206 N CYS A 14 -2.846 -6.079 -2.452 1.00 0.00 N ATOM 207 CA CYS A 14 -1.491 -6.122 -1.899 1.00 0.00 C ATOM 208 C CYS A 14 -0.589 -5.061 -2.526 1.00 0.00 C ATOM 209 O CYS A 14 0.177 -5.344 -3.449 1.00 0.00 O ATOM 210 CB CYS A 14 -0.873 -7.510 -2.095 1.00 0.00 C ATOM 211 SG CYS A 14 -1.888 -8.877 -1.441 1.00 0.00 S ATOM 0 H CYS A 14 -3.576 -5.952 -1.751 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.571 -5.910 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.705 -7.674 -3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.103 -7.533 -1.611 1.00 0.00 H new ATOM 216 N ILE A 15 -0.676 -3.842 -2.010 1.00 0.00 N ATOM 217 CA ILE A 15 0.141 -2.750 -2.514 1.00 0.00 C ATOM 218 C ILE A 15 1.629 -3.019 -2.226 1.00 0.00 C ATOM 219 O ILE A 15 2.023 -3.179 -1.065 1.00 0.00 O ATOM 220 CB ILE A 15 -0.276 -1.392 -1.890 1.00 0.00 C ATOM 221 CG1 ILE A 15 0.812 -0.334 -2.110 1.00 0.00 C ATOM 222 CG2 ILE A 15 -0.580 -1.544 -0.405 1.00 0.00 C ATOM 223 CD1 ILE A 15 0.735 0.349 -3.458 1.00 0.00 C ATOM 0 H ILE A 15 -1.302 -3.587 -1.246 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.016 -2.692 -3.591 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.185 -1.059 -2.391 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.737 0.420 -1.326 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.790 -0.805 -2.007 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.870 -0.578 0.008 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.395 -2.255 -0.271 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.307 -1.908 0.113 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.536 1.084 -3.540 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.841 -0.394 -4.249 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.228 0.850 -3.558 1.00 0.00 H new ATOM 235 N CYS A 16 2.459 -3.076 -3.266 1.00 0.00 N ATOM 236 CA CYS A 16 3.876 -3.323 -3.079 1.00 0.00 C ATOM 237 C CYS A 16 4.693 -2.196 -3.692 1.00 0.00 C ATOM 238 O CYS A 16 5.133 -2.280 -4.840 1.00 0.00 O ATOM 239 CB CYS A 16 4.284 -4.666 -3.689 1.00 0.00 C ATOM 240 SG CYS A 16 5.747 -5.424 -2.899 1.00 0.00 S ATOM 0 H CYS A 16 2.172 -2.955 -4.237 1.00 0.00 H new ATOM 0 HA CYS A 16 4.075 -3.362 -2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.445 -5.357 -3.615 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.489 -4.525 -4.750 1.00 0.00 H new ATOM 245 N THR A 17 4.908 -1.153 -2.912 1.00 0.00 N ATOM 246 CA THR A 17 5.688 -0.016 -3.347 1.00 0.00 C ATOM 247 C THR A 17 7.141 -0.260 -2.963 1.00 0.00 C ATOM 248 O THR A 17 7.396 -0.884 -1.934 1.00 0.00 O ATOM 249 CB THR A 17 5.161 1.282 -2.684 1.00 0.00 C ATOM 250 OG1 THR A 17 4.205 0.952 -1.661 1.00 0.00 O ATOM 251 CG2 THR A 17 4.500 2.195 -3.709 1.00 0.00 C ATOM 0 H THR A 17 4.547 -1.073 -1.962 1.00 0.00 H new ATOM 0 HA THR A 17 5.606 0.104 -4.427 1.00 0.00 H new ATOM 0 HB THR A 17 6.011 1.806 -2.247 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.652 0.458 -0.943 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.140 3.097 -3.214 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.225 2.466 -4.476 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.661 1.676 -4.171 1.00 0.00 H new ATOM 259 N ARG A 18 8.094 0.190 -3.779 1.00 0.00 N ATOM 260 CA ARG A 18 9.504 -0.023 -3.473 1.00 0.00 C ATOM 261 C ARG A 18 9.904 0.773 -2.233 1.00 0.00 C ATOM 262 O ARG A 18 10.425 1.881 -2.325 1.00 0.00 O ATOM 263 CB ARG A 18 10.383 0.347 -4.670 1.00 0.00 C ATOM 264 CG ARG A 18 11.251 -0.803 -5.176 1.00 0.00 C ATOM 265 CD ARG A 18 10.719 -2.162 -4.735 1.00 0.00 C ATOM 266 NE ARG A 18 9.626 -2.634 -5.589 1.00 0.00 N ATOM 267 CZ ARG A 18 8.540 -3.268 -5.136 1.00 0.00 C ATOM 268 NH1 ARG A 18 8.408 -3.527 -3.838 1.00 0.00 N ATOM 269 NH2 ARG A 18 7.590 -3.646 -5.983 1.00 0.00 N ATOM 0 H ARG A 18 7.917 0.698 -4.646 1.00 0.00 H new ATOM 0 HA ARG A 18 9.656 -1.082 -3.264 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.746 0.694 -5.483 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.027 1.181 -4.392 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.298 -0.769 -6.264 1.00 0.00 H new ATOM 0 HG3 ARG A 18 12.269 -0.676 -4.809 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.530 -2.890 -4.751 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.370 -2.096 -3.705 1.00 0.00 H new ATOM 0 HE ARG A 18 9.698 -2.468 -6.593 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.137 -3.242 -3.184 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.578 -4.011 -3.496 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.689 -3.453 -6.980 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.761 -4.130 -5.637 1.00 0.00 H new