USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 121 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 Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 103:sc= -0.518! USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= -0.229 (180deg=-0.355) USER MOD Single : A 22 THR OG1 : rot -80:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.118 -0.972 0.923 1.00 0.79 N ATOM 77 CA CYS A 7 -1.975 -0.679 -0.500 1.00 0.57 C ATOM 78 C CYS A 7 -2.479 -1.848 -1.345 1.00 0.39 C ATOM 79 O CYS A 7 -3.670 -1.946 -1.641 1.00 0.42 O ATOM 80 CB CYS A 7 -0.499 -0.383 -0.811 1.00 0.53 C ATOM 81 SG CYS A 7 -0.169 0.277 -2.470 1.00 0.84 S ATOM 0 HA CYS A 7 -2.577 0.195 -0.748 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.126 0.329 -0.075 1.00 0.53 H new ATOM 0 HB3 CYS A 7 0.073 -1.302 -0.684 1.00 0.53 H new ATOM 86 N LEU A 8 -1.564 -2.734 -1.730 1.00 0.39 N ATOM 87 CA LEU A 8 -1.915 -3.914 -2.504 1.00 0.33 C ATOM 88 C LEU A 8 -2.223 -5.088 -1.579 1.00 0.26 C ATOM 89 O LEU A 8 -2.317 -4.918 -0.363 1.00 0.31 O ATOM 90 CB LEU A 8 -0.777 -4.287 -3.459 1.00 0.51 C ATOM 91 CG LEU A 8 -0.338 -3.189 -4.428 1.00 0.80 C ATOM 92 CD1 LEU A 8 0.803 -3.685 -5.297 1.00 1.33 C ATOM 93 CD2 LEU A 8 -1.508 -2.741 -5.288 1.00 1.36 C ATOM 0 H LEU A 8 -0.570 -2.653 -1.516 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.805 -3.685 -3.090 1.00 0.33 H new ATOM 0 HB2 LEU A 8 0.086 -4.589 -2.866 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.085 -5.157 -4.040 1.00 0.51 H new ATOM 0 HG LEU A 8 0.011 -2.332 -3.852 1.00 0.80 H new ATOM 0 HD11 LEU A 8 1.108 -2.895 -5.983 1.00 1.33 H new ATOM 0 HD12 LEU A 8 1.647 -3.963 -4.666 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.475 -4.554 -5.867 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -1.178 -1.959 -5.972 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -1.885 -3.589 -5.860 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -2.302 -2.353 -4.649 1.00 1.36 H new ATOM 105 N THR A 9 -2.378 -6.269 -2.162 1.00 0.32 N ATOM 106 CA THR A 9 -2.621 -7.491 -1.405 1.00 0.43 C ATOM 107 C THR A 9 -1.525 -7.737 -0.359 1.00 0.57 C ATOM 108 O THR A 9 -0.425 -8.198 -0.673 1.00 1.35 O ATOM 109 CB THR A 9 -2.743 -8.713 -2.351 1.00 0.52 C ATOM 110 OG1 THR A 9 -2.820 -9.930 -1.592 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.574 -8.775 -3.327 1.00 0.65 C ATOM 0 H THR A 9 -2.339 -6.408 -3.172 1.00 0.32 H new ATOM 0 HA THR A 9 -3.566 -7.361 -0.877 1.00 0.43 H new ATOM 0 HB THR A 9 -3.660 -8.598 -2.928 1.00 0.52 H new ATOM 0 HG1 THR A 9 -2.898 -10.692 -2.203 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.688 -9.643 -3.977 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.557 -7.868 -3.932 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.640 -8.858 -2.771 1.00 0.65 H new ATOM 119 N GLY A 10 -1.830 -7.405 0.888 1.00 0.36 N ATOM 120 CA GLY A 10 -0.877 -7.608 1.963 1.00 0.30 C ATOM 121 C GLY A 10 0.174 -6.521 2.026 1.00 0.20 C ATOM 122 O GLY A 10 1.246 -6.716 2.597 1.00 0.29 O ATOM 0 H GLY A 10 -2.720 -6.999 1.175 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -1.410 -7.647 2.913 1.00 0.30 H new ATOM 0 HA3 GLY A 10 -0.388 -8.573 1.832 1.00 0.30 H new ATOM 126 N PHE A 11 -0.132 -5.374 1.448 1.00 0.18 N ATOM 127 CA PHE A 11 0.801 -4.256 1.440 1.00 0.15 C ATOM 128 C PHE A 11 0.357 -3.160 2.391 1.00 0.21 C ATOM 129 O PHE A 11 -0.831 -2.867 2.505 1.00 0.35 O ATOM 130 CB PHE A 11 0.932 -3.665 0.035 1.00 0.20 C ATOM 131 CG PHE A 11 1.781 -4.467 -0.903 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.496 -5.800 -1.131 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.863 -3.896 -1.542 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.278 -6.551 -1.989 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.649 -4.633 -2.402 1.00 0.42 C ATOM 136 CZ PHE A 11 3.350 -5.945 -2.654 1.00 0.42 C ATOM 0 H PHE A 11 -1.018 -5.190 0.978 1.00 0.18 H new ATOM 0 HA PHE A 11 1.766 -4.644 1.766 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.064 -3.562 -0.396 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.350 -2.662 0.115 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.654 -6.259 -0.634 1.00 0.29 H new ATOM 0 HD2 PHE A 11 3.097 -2.857 -1.366 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.063 -7.598 -2.145 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.503 -4.174 -2.878 1.00 0.42 H new ATOM 0 HZ PHE A 11 3.938 -6.509 -3.362 1.00 0.42 H new ATOM 146 N MET A 12 1.319 -2.553 3.058 1.00 0.22 N ATOM 147 CA MET A 12 1.061 -1.397 3.896 1.00 0.32 C ATOM 148 C MET A 12 1.264 -0.118 3.097 1.00 0.28 C ATOM 149 O MET A 12 2.387 0.222 2.723 1.00 0.28 O ATOM 150 CB MET A 12 1.978 -1.407 5.121 1.00 0.46 C ATOM 151 CG MET A 12 1.870 -0.150 5.972 1.00 1.00 C ATOM 152 SD MET A 12 0.201 0.130 6.589 1.00 1.85 S ATOM 153 CE MET A 12 0.424 1.671 7.470 1.00 2.55 C ATOM 0 H MET A 12 2.296 -2.845 3.035 1.00 0.22 H new ATOM 0 HA MET A 12 0.027 -1.439 4.239 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.739 -2.274 5.737 1.00 0.46 H new ATOM 0 HB3 MET A 12 3.010 -1.525 4.791 1.00 0.46 H new ATOM 0 HG2 MET A 12 2.557 -0.227 6.815 1.00 1.00 H new ATOM 0 HG3 MET A 12 2.184 0.711 5.382 1.00 1.00 H new ATOM 0 HE1 MET A 12 -0.524 1.978 7.911 1.00 2.55 H new ATOM 0 HE2 MET A 12 1.164 1.535 8.259 1.00 2.55 H new ATOM 0 HE3 MET A 12 0.768 2.439 6.778 1.00 2.55 H new ATOM 163 N ARG A 13 0.167 0.553 2.791 1.00 0.30 N ATOM 164 CA ARG A 13 0.225 1.856 2.153 1.00 0.30 C ATOM 165 C ARG A 13 0.347 2.936 3.210 1.00 0.29 C ATOM 166 O ARG A 13 -0.572 3.149 3.999 1.00 0.46 O ATOM 167 CB ARG A 13 -1.026 2.122 1.316 1.00 0.43 C ATOM 168 CG ARG A 13 -1.008 3.468 0.608 1.00 0.53 C ATOM 169 CD ARG A 13 -2.416 3.926 0.274 1.00 0.67 C ATOM 170 NE ARG A 13 -3.252 3.975 1.471 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.512 4.398 1.491 1.00 1.26 C ATOM 172 NH1 ARG A 13 -5.071 4.905 0.396 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.213 4.324 2.614 1.00 1.65 N ATOM 0 H ARG A 13 -0.778 0.215 2.975 1.00 0.30 H new ATOM 0 HA ARG A 13 1.094 1.868 1.495 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.131 1.331 0.573 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.903 2.072 1.962 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.521 4.210 1.241 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -0.419 3.394 -0.306 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -2.381 4.912 -0.189 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.859 3.247 -0.455 1.00 0.67 H new ATOM 0 HE ARG A 13 -2.841 3.664 2.351 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -4.532 4.971 -0.468 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -6.038 5.227 0.420 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -4.785 3.944 3.458 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -6.180 4.647 2.634 1.00 1.65 H new ATOM 187 N THR A 14 1.474 3.606 3.227 1.00 0.20 N ATOM 188 CA THR A 14 1.693 4.685 4.163 1.00 0.24 C ATOM 189 C THR A 14 1.049 5.970 3.645 1.00 0.19 C ATOM 190 O THR A 14 0.851 6.120 2.436 1.00 0.20 O ATOM 191 CB THR A 14 3.197 4.896 4.408 1.00 0.34 C ATOM 192 OG1 THR A 14 3.867 5.139 3.170 1.00 0.72 O ATOM 193 CG2 THR A 14 3.799 3.678 5.088 1.00 0.72 C ATOM 0 H THR A 14 2.258 3.423 2.601 1.00 0.20 H new ATOM 0 HA THR A 14 1.229 4.419 5.113 1.00 0.24 H new ATOM 0 HB THR A 14 3.324 5.761 5.059 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.063 6.096 3.087 1.00 0.72 H new ATOM 0 HG21 THR A 14 4.864 3.843 5.254 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.303 3.513 6.045 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.663 2.802 4.453 1.00 0.72 H new ATOM 201 N PRO A 15 0.708 6.912 4.544 1.00 0.27 N ATOM 202 CA PRO A 15 0.006 8.152 4.176 1.00 0.29 C ATOM 203 C PRO A 15 0.814 9.047 3.238 1.00 0.29 C ATOM 204 O PRO A 15 0.285 10.012 2.678 1.00 0.46 O ATOM 205 CB PRO A 15 -0.221 8.858 5.516 1.00 0.45 C ATOM 206 CG PRO A 15 0.782 8.262 6.444 1.00 0.75 C ATOM 207 CD PRO A 15 0.971 6.844 5.994 1.00 0.42 C ATOM 0 HA PRO A 15 -0.911 7.934 3.629 1.00 0.29 H new ATOM 0 HB2 PRO A 15 -0.081 9.935 5.423 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -1.237 8.699 5.878 1.00 0.45 H new ATOM 0 HG2 PRO A 15 1.723 8.812 6.407 1.00 0.75 H new ATOM 0 HG3 PRO A 15 0.431 8.300 7.475 1.00 0.75 H new ATOM 0 HD2 PRO A 15 1.979 6.486 6.204 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.281 6.167 6.497 1.00 0.42 H new ATOM 215 N ASP A 16 2.088 8.727 3.070 1.00 0.29 N ATOM 216 CA ASP A 16 2.959 9.493 2.187 1.00 0.42 C ATOM 217 C ASP A 16 3.035 8.849 0.804 1.00 0.37 C ATOM 218 O ASP A 16 3.685 9.369 -0.104 1.00 0.60 O ATOM 219 CB ASP A 16 4.358 9.626 2.794 1.00 0.64 C ATOM 220 CG ASP A 16 5.081 8.301 2.909 1.00 1.29 C ATOM 221 OD1 ASP A 16 4.691 7.482 3.763 1.00 1.86 O ATOM 222 OD2 ASP A 16 6.026 8.062 2.131 1.00 1.99 O ATOM 0 H ASP A 16 2.544 7.941 3.534 1.00 0.29 H new ATOM 0 HA ASP A 16 2.534 10.491 2.075 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.951 10.305 2.181 1.00 0.64 H new ATOM 0 HB3 ASP A 16 4.278 10.077 3.783 1.00 0.64 H new ATOM 227 N GLY A 17 2.363 7.717 0.639 1.00 0.27 N ATOM 228 CA GLY A 17 2.292 7.094 -0.669 1.00 0.34 C ATOM 229 C GLY A 17 3.377 6.063 -0.912 1.00 0.35 C ATOM 230 O GLY A 17 3.947 5.996 -2.005 1.00 0.66 O ATOM 0 H GLY A 17 1.869 7.222 1.381 1.00 0.27 H new ATOM 0 HA2 GLY A 17 1.318 6.618 -0.782 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.360 7.867 -1.434 1.00 0.34 H new ATOM 234 N ARG A 18 3.671 5.263 0.098 1.00 0.26 N ATOM 235 CA ARG A 18 4.610 4.157 -0.051 1.00 0.27 C ATOM 236 C ARG A 18 3.889 2.831 0.174 1.00 0.25 C ATOM 237 O ARG A 18 3.031 2.720 1.052 1.00 0.46 O ATOM 238 CB ARG A 18 5.793 4.304 0.917 1.00 0.41 C ATOM 239 CG ARG A 18 6.761 3.139 0.873 1.00 1.37 C ATOM 240 CD ARG A 18 7.932 3.346 1.818 1.00 1.54 C ATOM 241 NE ARG A 18 7.501 3.634 3.183 1.00 1.94 N ATOM 242 CZ ARG A 18 7.854 2.910 4.245 1.00 2.66 C ATOM 243 NH1 ARG A 18 8.590 1.813 4.100 1.00 2.99 N ATOM 244 NH2 ARG A 18 7.461 3.279 5.455 1.00 3.54 N ATOM 0 H ARG A 18 3.274 5.356 1.033 1.00 0.26 H new ATOM 0 HA ARG A 18 5.009 4.174 -1.065 1.00 0.27 H new ATOM 0 HB2 ARG A 18 6.332 5.222 0.683 1.00 0.41 H new ATOM 0 HB3 ARG A 18 5.410 4.409 1.932 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.237 2.220 1.138 1.00 1.37 H new ATOM 0 HG3 ARG A 18 7.132 3.012 -0.144 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.558 2.453 1.818 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.549 4.168 1.454 1.00 1.54 H new ATOM 0 HE ARG A 18 6.892 4.439 3.333 1.00 1.94 H new ATOM 0 HH11 ARG A 18 8.889 1.519 3.170 1.00 2.99 H new ATOM 0 HH12 ARG A 18 8.855 1.265 4.918 1.00 2.99 H new ATOM 0 HH21 ARG A 18 6.889 4.116 5.573 1.00 3.54 H new ATOM 0 HH22 ARG A 18 7.730 2.726 6.269 1.00 3.54 H new ATOM 258 N CYS A 19 4.222 1.832 -0.633 1.00 0.27 N ATOM 259 CA CYS A 19 3.587 0.527 -0.528 1.00 0.38 C ATOM 260 C CYS A 19 4.627 -0.561 -0.281 1.00 0.30 C ATOM 261 O CYS A 19 5.453 -0.848 -1.146 1.00 0.38 O ATOM 262 CB CYS A 19 2.795 0.215 -1.803 1.00 0.57 C ATOM 263 SG CYS A 19 1.481 1.426 -2.187 1.00 0.70 S ATOM 0 H CYS A 19 4.928 1.901 -1.366 1.00 0.27 H new ATOM 0 HA CYS A 19 2.901 0.550 0.318 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.487 0.168 -2.644 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.345 -0.773 -1.705 1.00 0.57 H new ATOM 268 N LYS A 20 4.601 -1.149 0.907 1.00 0.29 N ATOM 269 CA LYS A 20 5.539 -2.215 1.244 1.00 0.35 C ATOM 270 C LYS A 20 4.793 -3.446 1.744 1.00 0.25 C ATOM 271 O LYS A 20 3.872 -3.326 2.552 1.00 0.32 O ATOM 272 CB LYS A 20 6.521 -1.747 2.320 1.00 0.57 C ATOM 273 CG LYS A 20 7.675 -2.716 2.543 1.00 1.23 C ATOM 274 CD LYS A 20 8.499 -2.362 3.769 1.00 1.33 C ATOM 275 CE LYS A 20 8.057 -3.136 5.005 1.00 1.62 C ATOM 276 NZ LYS A 20 6.660 -2.824 5.411 1.00 1.70 N ATOM 0 H LYS A 20 3.945 -0.909 1.651 1.00 0.29 H new ATOM 0 HA LYS A 20 6.092 -2.473 0.341 1.00 0.35 H new ATOM 0 HB2 LYS A 20 6.922 -0.774 2.038 1.00 0.57 H new ATOM 0 HB3 LYS A 20 5.984 -1.610 3.258 1.00 0.57 H new ATOM 0 HG2 LYS A 20 7.281 -3.727 2.652 1.00 1.23 H new ATOM 0 HG3 LYS A 20 8.319 -2.718 1.664 1.00 1.23 H new ATOM 0 HD2 LYS A 20 9.550 -2.569 3.570 1.00 1.33 H new ATOM 0 HD3 LYS A 20 8.416 -1.293 3.964 1.00 1.33 H new ATOM 0 HE2 LYS A 20 8.144 -4.205 4.809 1.00 1.62 H new ATOM 0 HE3 LYS A 20 8.730 -2.908 5.831 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 6.463 -3.256 6.336 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 6.540 -1.793 5.478 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 6.000 -3.204 4.703 1.00 1.70 H new ATOM 290 N PRO A 21 5.174 -4.643 1.269 1.00 0.24 N ATOM 291 CA PRO A 21 4.599 -5.899 1.751 1.00 0.30 C ATOM 292 C PRO A 21 4.710 -6.014 3.265 1.00 0.39 C ATOM 293 O PRO A 21 5.740 -5.668 3.850 1.00 0.50 O ATOM 294 CB PRO A 21 5.444 -6.976 1.071 1.00 0.46 C ATOM 295 CG PRO A 21 5.969 -6.319 -0.151 1.00 0.47 C ATOM 296 CD PRO A 21 6.182 -4.874 0.218 1.00 0.35 C ATOM 0 HA PRO A 21 3.537 -5.981 1.521 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.253 -7.314 1.719 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.846 -7.853 0.824 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.902 -6.782 -0.473 1.00 0.47 H new ATOM 0 HG3 PRO A 21 5.265 -6.412 -0.978 1.00 0.47 H new ATOM 0 HD2 PRO A 21 7.193 -4.697 0.584 1.00 0.35 H new ATOM 0 HD3 PRO A 21 6.032 -4.214 -0.636 1.00 0.35 H new ATOM 304 N THR A 22 3.648 -6.482 3.895 1.00 0.47 N ATOM 305 CA THR A 22 3.620 -6.616 5.343 1.00 0.67 C ATOM 306 C THR A 22 4.334 -7.887 5.791 1.00 1.03 C ATOM 307 O THR A 22 4.615 -8.078 6.974 1.00 1.75 O ATOM 308 CB THR A 22 2.172 -6.609 5.866 1.00 0.97 C ATOM 309 OG1 THR A 22 1.377 -7.560 5.141 1.00 1.67 O ATOM 310 CG2 THR A 22 1.570 -5.211 5.731 1.00 0.83 C ATOM 0 H THR A 22 2.791 -6.777 3.427 1.00 0.47 H new ATOM 0 HA THR A 22 4.147 -5.760 5.764 1.00 0.67 H new ATOM 0 HB THR A 22 2.180 -6.889 6.919 1.00 0.97 H new ATOM 0 HG1 THR A 22 1.106 -7.173 4.282 1.00 1.67 H new ATOM 0 HG21 THR A 22 0.546 -5.218 6.104 1.00 0.83 H new ATOM 0 HG22 THR A 22 2.162 -4.502 6.310 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.572 -4.914 4.682 1.00 0.83 H new