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= -0.628 (180deg=-0.628) USER MOD Single : A 17 THR OG1 : rot 88:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.113 1.534 -0.021 1.00 0.00 N ATOM 2 CA GLY A 1 9.516 1.652 1.363 1.00 0.00 C ATOM 3 C GLY A 1 9.279 0.361 2.126 1.00 0.00 C ATOM 4 O GLY A 1 10.057 0.013 3.014 1.00 0.00 O ATOM 0 H2 GLY A 1 9.289 2.434 -0.512 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.572 1.917 1.414 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.961 2.462 1.836 1.00 0.00 H new ATOM 8 N PHE A 2 8.208 -0.356 1.767 1.00 0.00 N ATOM 9 CA PHE A 2 7.862 -1.622 2.411 1.00 0.00 C ATOM 10 C PHE A 2 6.611 -2.201 1.736 1.00 0.00 C ATOM 11 O PHE A 2 5.671 -1.457 1.459 1.00 0.00 O ATOM 12 CB PHE A 2 7.630 -1.418 3.928 1.00 0.00 C ATOM 13 CG PHE A 2 6.397 -0.623 4.283 1.00 0.00 C ATOM 14 CD1 PHE A 2 6.272 0.706 3.907 1.00 0.00 C ATOM 15 CD2 PHE A 2 5.368 -1.208 5.004 1.00 0.00 C ATOM 16 CE1 PHE A 2 5.147 1.434 4.241 1.00 0.00 C ATOM 17 CE2 PHE A 2 4.240 -0.484 5.340 1.00 0.00 C ATOM 18 CZ PHE A 2 4.129 0.839 4.959 1.00 0.00 C ATOM 0 H PHE A 2 7.563 -0.076 1.028 1.00 0.00 H new ATOM 0 HA PHE A 2 8.687 -2.325 2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.563 -2.396 4.405 1.00 0.00 H new ATOM 0 HB3 PHE A 2 8.501 -0.917 4.349 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.065 1.178 3.346 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.449 -2.242 5.307 1.00 0.00 H new ATOM 0 HE1 PHE A 2 5.064 2.468 3.941 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.445 -0.953 5.901 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.248 1.406 5.222 1.00 0.00 H new ATOM 28 N CYS A 3 6.582 -3.500 1.432 1.00 0.00 N ATOM 29 CA CYS A 3 5.420 -4.067 0.769 1.00 0.00 C ATOM 30 C CYS A 3 4.397 -4.557 1.788 1.00 0.00 C ATOM 31 O CYS A 3 4.654 -5.496 2.539 1.00 0.00 O ATOM 32 CB CYS A 3 5.836 -5.216 -0.169 1.00 0.00 C ATOM 33 SG CYS A 3 7.530 -5.084 -0.854 1.00 0.00 S ATOM 0 H CYS A 3 7.333 -4.161 1.631 1.00 0.00 H new ATOM 0 HA CYS A 3 4.957 -3.282 0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.753 -6.157 0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.128 -5.263 -0.997 1.00 0.00 H new ATOM 38 N ARG A 4 3.236 -3.912 1.808 1.00 0.00 N ATOM 39 CA ARG A 4 2.176 -4.281 2.734 1.00 0.00 C ATOM 40 C ARG A 4 0.904 -4.646 1.977 1.00 0.00 C ATOM 41 O ARG A 4 0.558 -4.008 0.980 1.00 0.00 O ATOM 42 CB ARG A 4 1.892 -3.134 3.711 1.00 0.00 C ATOM 43 CG ARG A 4 1.912 -1.755 3.065 1.00 0.00 C ATOM 44 CD ARG A 4 0.511 -1.180 2.926 1.00 0.00 C ATOM 45 NE ARG A 4 -0.050 -1.425 1.598 1.00 0.00 N ATOM 46 CZ ARG A 4 -0.624 -0.490 0.845 1.00 0.00 C ATOM 47 NH1 ARG A 4 -0.717 0.760 1.287 1.00 0.00 N ATOM 48 NH2 ARG A 4 -1.108 -0.806 -0.353 1.00 0.00 N ATOM 0 H ARG A 4 3.007 -3.131 1.193 1.00 0.00 H new ATOM 0 HA ARG A 4 2.508 -5.151 3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.917 -3.295 4.171 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.631 -3.160 4.512 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.524 -1.081 3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.378 -1.820 2.082 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.139 -1.621 3.682 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.538 -0.107 3.116 1.00 0.00 H new ATOM 0 HE ARG A 4 0.002 -2.373 1.225 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.348 1.005 2.206 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.158 1.474 0.707 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.039 -1.765 -0.694 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.548 -0.090 -0.930 1.00 0.00 H new ATOM 62 N CYS A 5 0.207 -5.661 2.457 1.00 0.00 N ATOM 63 CA CYS A 5 -1.030 -6.095 1.829 1.00 0.00 C ATOM 64 C CYS A 5 -2.210 -5.340 2.429 1.00 0.00 C ATOM 65 O CYS A 5 -2.358 -5.272 3.647 1.00 0.00 O ATOM 66 CB CYS A 5 -1.222 -7.604 2.007 1.00 0.00 C ATOM 67 SG CYS A 5 -1.491 -8.505 0.445 1.00 0.00 S ATOM 0 H CYS A 5 0.476 -6.201 3.280 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.975 -5.878 0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.344 -8.015 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.073 -7.777 2.666 1.00 0.00 H new ATOM 72 N LEU A 6 -3.039 -4.767 1.569 1.00 0.00 N ATOM 73 CA LEU A 6 -4.200 -4.014 2.011 1.00 0.00 C ATOM 74 C LEU A 6 -5.289 -4.063 0.950 1.00 0.00 C ATOM 75 O LEU A 6 -5.022 -3.856 -0.232 1.00 0.00 O ATOM 76 CB LEU A 6 -3.817 -2.560 2.301 1.00 0.00 C ATOM 77 CG LEU A 6 -4.798 -1.797 3.194 1.00 0.00 C ATOM 78 CD1 LEU A 6 -4.188 -1.542 4.562 1.00 0.00 C ATOM 79 CD2 LEU A 6 -5.208 -0.487 2.537 1.00 0.00 C ATOM 0 H LEU A 6 -2.927 -4.811 0.556 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.577 -4.465 2.929 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.834 -2.546 2.772 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.723 -2.029 1.354 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.690 -2.409 3.327 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.900 -0.998 5.182 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.946 -2.493 5.036 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.279 -0.951 4.451 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.906 0.043 3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.325 0.130 2.374 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.688 -0.694 1.580 1.00 0.00 H new ATOM 91 N CYS A 7 -6.509 -4.337 1.371 1.00 0.00 N ATOM 92 CA CYS A 7 -7.625 -4.412 0.445 1.00 0.00 C ATOM 93 C CYS A 7 -8.797 -3.580 0.949 1.00 0.00 C ATOM 94 O CYS A 7 -9.247 -3.743 2.081 1.00 0.00 O ATOM 95 CB CYS A 7 -8.053 -5.867 0.239 1.00 0.00 C ATOM 96 SG CYS A 7 -7.134 -6.725 -1.082 1.00 0.00 S ATOM 0 H CYS A 7 -6.753 -4.511 2.346 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.302 -4.006 -0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.919 -6.411 1.174 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.117 -5.893 0.004 1.00 0.00 H new ATOM 172 N CYS A 12 -8.733 -3.501 -4.165 1.00 0.00 N ATOM 173 CA CYS A 12 -7.638 -4.201 -3.511 1.00 0.00 C ATOM 174 C CYS A 12 -6.309 -3.563 -3.900 1.00 0.00 C ATOM 175 O CYS A 12 -6.090 -3.225 -5.066 1.00 0.00 O ATOM 176 CB CYS A 12 -7.648 -5.683 -3.887 1.00 0.00 C ATOM 177 SG CYS A 12 -8.432 -6.757 -2.643 1.00 0.00 S ATOM 0 HA CYS A 12 -7.766 -4.122 -2.431 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.170 -5.803 -4.836 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.622 -6.015 -4.043 1.00 0.00 H new ATOM 182 N ARG A 13 -5.426 -3.383 -2.927 1.00 0.00 N ATOM 183 CA ARG A 13 -4.132 -2.770 -3.184 1.00 0.00 C ATOM 184 C ARG A 13 -3.003 -3.593 -2.572 1.00 0.00 C ATOM 185 O ARG A 13 -2.068 -3.048 -1.981 1.00 0.00 O ATOM 186 CB ARG A 13 -4.104 -1.339 -2.642 1.00 0.00 C ATOM 187 CG ARG A 13 -3.524 -0.325 -3.620 1.00 0.00 C ATOM 188 CD ARG A 13 -3.974 -0.595 -5.050 1.00 0.00 C ATOM 189 NE ARG A 13 -2.856 -0.989 -5.911 1.00 0.00 N ATOM 190 CZ ARG A 13 -2.871 -2.050 -6.723 1.00 0.00 C ATOM 191 NH1 ARG A 13 -3.942 -2.839 -6.779 1.00 0.00 N ATOM 192 NH2 ARG A 13 -1.810 -2.324 -7.477 1.00 0.00 N ATOM 0 H ARG A 13 -5.582 -3.652 -1.956 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.980 -2.740 -4.263 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.119 -1.039 -2.381 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.519 -1.320 -1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.830 0.679 -3.326 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.436 -0.354 -3.570 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.727 -1.383 -5.051 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.447 0.299 -5.456 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.012 -0.417 -5.889 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.757 -2.635 -6.200 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.948 -3.648 -7.401 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.986 -1.724 -7.435 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.820 -3.134 -8.097 1.00 0.00 H new ATOM 206 N CYS A 14 -3.091 -4.905 -2.734 1.00 0.00 N ATOM 207 CA CYS A 14 -2.070 -5.806 -2.221 1.00 0.00 C ATOM 208 C CYS A 14 -0.878 -5.809 -3.166 1.00 0.00 C ATOM 209 O CYS A 14 -0.838 -6.566 -4.135 1.00 0.00 O ATOM 210 CB CYS A 14 -2.631 -7.221 -2.059 1.00 0.00 C ATOM 211 SG CYS A 14 -3.136 -7.622 -0.354 1.00 0.00 S ATOM 0 H CYS A 14 -3.860 -5.370 -3.217 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.748 -5.459 -1.239 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.490 -7.339 -2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.878 -7.939 -2.383 1.00 0.00 H new ATOM 216 N ILE A 15 0.077 -4.936 -2.890 1.00 0.00 N ATOM 217 CA ILE A 15 1.263 -4.809 -3.714 1.00 0.00 C ATOM 218 C ILE A 15 2.377 -4.144 -2.913 1.00 0.00 C ATOM 219 O ILE A 15 2.139 -3.644 -1.812 1.00 0.00 O ATOM 220 CB ILE A 15 0.957 -3.996 -5.001 1.00 0.00 C ATOM 221 CG1 ILE A 15 1.960 -4.335 -6.107 1.00 0.00 C ATOM 222 CG2 ILE A 15 0.951 -2.497 -4.721 1.00 0.00 C ATOM 223 CD1 ILE A 15 1.317 -4.923 -7.345 1.00 0.00 C ATOM 0 H ILE A 15 0.051 -4.300 -2.093 1.00 0.00 H new ATOM 0 HA ILE A 15 1.588 -5.805 -4.016 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.040 -4.276 -5.342 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.503 -3.431 -6.384 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.693 -5.041 -5.718 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.734 -1.956 -5.642 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.188 -2.269 -3.977 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.927 -2.193 -4.343 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.086 -5.139 -8.087 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.797 -5.844 -7.082 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.604 -4.210 -7.759 1.00 0.00 H new ATOM 235 N CYS A 16 3.584 -4.139 -3.458 1.00 0.00 N ATOM 236 CA CYS A 16 4.711 -3.531 -2.778 1.00 0.00 C ATOM 237 C CYS A 16 4.654 -2.012 -2.893 1.00 0.00 C ATOM 238 O CYS A 16 4.388 -1.469 -3.966 1.00 0.00 O ATOM 239 CB CYS A 16 6.039 -4.044 -3.341 1.00 0.00 C ATOM 240 SG CYS A 16 7.467 -3.630 -2.281 1.00 0.00 S ATOM 0 H CYS A 16 3.805 -4.548 -4.366 1.00 0.00 H new ATOM 0 HA CYS A 16 4.650 -3.810 -1.726 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.983 -5.126 -3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.195 -3.621 -4.333 1.00 0.00 H new ATOM 245 N THR A 17 4.921 -1.332 -1.788 1.00 0.00 N ATOM 246 CA THR A 17 4.920 0.113 -1.760 1.00 0.00 C ATOM 247 C THR A 17 6.354 0.594 -1.567 1.00 0.00 C ATOM 248 O THR A 17 7.126 -0.068 -0.873 1.00 0.00 O ATOM 249 CB THR A 17 4.013 0.633 -0.618 1.00 0.00 C ATOM 250 OG1 THR A 17 3.613 -0.463 0.220 1.00 0.00 O ATOM 251 CG2 THR A 17 2.768 1.316 -1.169 1.00 0.00 C ATOM 0 H THR A 17 5.143 -1.768 -0.893 1.00 0.00 H new ATOM 0 HA THR A 17 4.525 0.500 -2.699 1.00 0.00 H new ATOM 0 HB THR A 17 4.584 1.361 -0.041 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.283 -0.600 0.922 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.151 1.670 -0.343 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.062 2.162 -1.791 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.198 0.606 -1.768 1.00 0.00 H new ATOM 259 N ARG A 18 6.724 1.708 -2.199 1.00 0.00 N ATOM 260 CA ARG A 18 8.083 2.234 -2.093 1.00 0.00 C ATOM 261 C ARG A 18 8.457 2.508 -0.637 1.00 0.00 C ATOM 262 O ARG A 18 8.145 3.564 -0.091 1.00 0.00 O ATOM 263 CB ARG A 18 8.228 3.510 -2.925 1.00 0.00 C ATOM 264 CG ARG A 18 8.599 3.250 -4.377 1.00 0.00 C ATOM 265 CD ARG A 18 10.001 2.674 -4.503 1.00 0.00 C ATOM 266 NE ARG A 18 9.986 1.222 -4.705 1.00 0.00 N ATOM 267 CZ ARG A 18 11.081 0.485 -4.904 1.00 0.00 C ATOM 268 NH1 ARG A 18 12.278 1.064 -4.938 1.00 0.00 N ATOM 269 NH2 ARG A 18 10.978 -0.832 -5.073 1.00 0.00 N ATOM 0 H ARG A 18 6.102 2.262 -2.788 1.00 0.00 H new ATOM 0 HA ARG A 18 8.766 1.479 -2.482 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.290 4.064 -2.892 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.989 4.145 -2.472 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.880 2.559 -4.819 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.535 4.180 -4.941 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.514 3.150 -5.338 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.571 2.908 -3.604 1.00 0.00 H new ATOM 0 HE ARG A 18 9.084 0.746 -4.693 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.360 2.073 -4.812 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.114 0.499 -5.090 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.061 -1.279 -5.050 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.816 -1.394 -5.225 1.00 0.00 H new