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 -130:sc= -0.0944 (180deg=-1.17) USER MOD Single : A 14 THR OG1 : rot 170:sc= 1.01 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.445 -0.457 0.243 1.00 0.79 N ATOM 77 CA CYS A 7 -2.281 -0.712 -1.174 1.00 0.57 C ATOM 78 C CYS A 7 -2.845 -2.081 -1.571 1.00 0.39 C ATOM 79 O CYS A 7 -4.022 -2.360 -1.359 1.00 0.42 O ATOM 80 CB CYS A 7 -0.798 -0.605 -1.541 1.00 0.53 C ATOM 81 SG CYS A 7 -0.076 1.036 -1.243 1.00 0.84 S ATOM 0 HA CYS A 7 -2.845 0.037 -1.729 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.239 -1.345 -0.969 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.676 -0.858 -2.594 1.00 0.53 H new ATOM 86 N LEU A 8 -1.997 -2.925 -2.137 1.00 0.39 N ATOM 87 CA LEU A 8 -2.433 -4.191 -2.714 1.00 0.33 C ATOM 88 C LEU A 8 -2.376 -5.324 -1.691 1.00 0.26 C ATOM 89 O LEU A 8 -2.239 -5.079 -0.491 1.00 0.31 O ATOM 90 CB LEU A 8 -1.556 -4.525 -3.923 1.00 0.51 C ATOM 91 CG LEU A 8 -1.297 -3.363 -4.882 1.00 0.80 C ATOM 92 CD1 LEU A 8 -0.522 -3.846 -6.091 1.00 1.33 C ATOM 93 CD2 LEU A 8 -2.597 -2.705 -5.306 1.00 1.36 C ATOM 0 H LEU A 8 -0.994 -2.756 -2.210 1.00 0.39 H new ATOM 0 HA LEU A 8 -3.471 -4.086 -3.029 1.00 0.33 H new ATOM 0 HB2 LEU A 8 -0.597 -4.899 -3.564 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -2.026 -5.336 -4.479 1.00 0.51 H new ATOM 0 HG LEU A 8 -0.700 -2.615 -4.360 1.00 0.80 H new ATOM 0 HD11 LEU A 8 -0.344 -3.010 -6.767 1.00 1.33 H new ATOM 0 HD12 LEU A 8 0.433 -4.262 -5.769 1.00 1.33 H new ATOM 0 HD13 LEU A 8 -1.097 -4.614 -6.608 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -2.383 -1.882 -5.988 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -3.229 -3.438 -5.809 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -3.115 -2.322 -4.427 1.00 1.36 H new ATOM 105 N THR A 9 -2.478 -6.557 -2.174 1.00 0.32 N ATOM 106 CA THR A 9 -2.468 -7.731 -1.313 1.00 0.43 C ATOM 107 C THR A 9 -1.164 -7.825 -0.509 1.00 0.57 C ATOM 108 O THR A 9 -0.070 -7.934 -1.069 1.00 1.35 O ATOM 109 CB THR A 9 -2.693 -9.028 -2.139 1.00 0.52 C ATOM 110 OG1 THR A 9 -2.783 -10.168 -1.275 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.583 -9.242 -3.160 1.00 0.65 C ATOM 0 H THR A 9 -2.569 -6.769 -3.168 1.00 0.32 H new ATOM 0 HA THR A 9 -3.291 -7.625 -0.606 1.00 0.43 H new ATOM 0 HB THR A 9 -3.633 -8.910 -2.677 1.00 0.52 H new ATOM 0 HG1 THR A 9 -2.926 -10.975 -1.812 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.774 -10.158 -3.719 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.554 -8.397 -3.848 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.626 -9.324 -2.645 1.00 0.65 H new ATOM 119 N GLY A 10 -1.285 -7.748 0.811 1.00 0.36 N ATOM 120 CA GLY A 10 -0.119 -7.840 1.668 1.00 0.30 C ATOM 121 C GLY A 10 0.600 -6.514 1.830 1.00 0.20 C ATOM 122 O GLY A 10 1.641 -6.444 2.486 1.00 0.29 O ATOM 0 H GLY A 10 -2.170 -7.623 1.303 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.423 -8.205 2.649 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.572 -8.574 1.255 1.00 0.30 H new ATOM 126 N PHE A 11 0.046 -5.459 1.247 1.00 0.18 N ATOM 127 CA PHE A 11 0.694 -4.157 1.255 1.00 0.15 C ATOM 128 C PHE A 11 0.049 -3.205 2.249 1.00 0.21 C ATOM 129 O PHE A 11 -1.176 -3.083 2.315 1.00 0.35 O ATOM 130 CB PHE A 11 0.652 -3.524 -0.134 1.00 0.20 C ATOM 131 CG PHE A 11 1.612 -4.128 -1.106 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.394 -5.391 -1.612 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.721 -3.419 -1.523 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.273 -5.953 -2.509 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.611 -3.974 -2.424 1.00 0.42 C ATOM 136 CZ PHE A 11 3.380 -5.241 -2.924 1.00 0.42 C ATOM 0 H PHE A 11 -0.851 -5.481 0.763 1.00 0.18 H new ATOM 0 HA PHE A 11 1.728 -4.325 1.556 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.358 -3.615 -0.533 1.00 0.20 H new ATOM 0 HB3 PHE A 11 0.865 -2.459 -0.043 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.522 -5.947 -1.301 1.00 0.29 H new ATOM 0 HD2 PHE A 11 2.895 -2.423 -1.143 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.097 -6.949 -2.887 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.484 -3.419 -2.736 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.065 -5.674 -3.639 1.00 0.42 H new ATOM 146 N MET A 12 0.895 -2.530 3.010 1.00 0.22 N ATOM 147 CA MET A 12 0.466 -1.438 3.859 1.00 0.32 C ATOM 148 C MET A 12 0.924 -0.123 3.245 1.00 0.28 C ATOM 149 O MET A 12 2.118 0.087 3.035 1.00 0.28 O ATOM 150 CB MET A 12 1.025 -1.591 5.276 1.00 0.46 C ATOM 151 CG MET A 12 0.609 -0.471 6.220 1.00 1.00 C ATOM 152 SD MET A 12 1.247 -0.685 7.889 1.00 1.85 S ATOM 153 CE MET A 12 0.354 -2.152 8.402 1.00 2.55 C ATOM 0 H MET A 12 1.895 -2.725 3.055 1.00 0.22 H new ATOM 0 HA MET A 12 -0.622 -1.449 3.931 1.00 0.32 H new ATOM 0 HB2 MET A 12 0.693 -2.544 5.688 1.00 0.46 H new ATOM 0 HB3 MET A 12 2.113 -1.627 5.226 1.00 0.46 H new ATOM 0 HG2 MET A 12 0.960 0.481 5.822 1.00 1.00 H new ATOM 0 HG3 MET A 12 -0.479 -0.420 6.257 1.00 1.00 H new ATOM 0 HE1 MET A 12 -0.108 -1.976 9.374 1.00 2.55 H new ATOM 0 HE2 MET A 12 -0.419 -2.382 7.669 1.00 2.55 H new ATOM 0 HE3 MET A 12 1.045 -2.992 8.476 1.00 2.55 H new ATOM 163 N ARG A 13 -0.022 0.738 2.915 1.00 0.30 N ATOM 164 CA ARG A 13 0.307 2.034 2.341 1.00 0.30 C ATOM 165 C ARG A 13 0.677 3.013 3.439 1.00 0.29 C ATOM 166 O ARG A 13 -0.028 3.124 4.439 1.00 0.46 O ATOM 167 CB ARG A 13 -0.870 2.595 1.544 1.00 0.43 C ATOM 168 CG ARG A 13 -0.500 3.816 0.713 1.00 0.53 C ATOM 169 CD ARG A 13 -1.728 4.537 0.187 1.00 0.67 C ATOM 170 NE ARG A 13 -2.353 5.376 1.214 1.00 0.88 N ATOM 171 CZ ARG A 13 -3.667 5.560 1.332 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.511 4.898 0.547 1.00 1.56 N ATOM 173 NH2 ARG A 13 -4.142 6.382 2.264 1.00 1.65 N ATOM 0 H ARG A 13 -1.020 0.566 3.033 1.00 0.30 H new ATOM 0 HA ARG A 13 1.154 1.897 1.669 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.258 1.818 0.885 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.673 2.860 2.231 1.00 0.43 H new ATOM 0 HG2 ARG A 13 0.092 4.502 1.319 1.00 0.53 H new ATOM 0 HG3 ARG A 13 0.127 3.509 -0.124 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -1.448 5.156 -0.666 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.451 3.806 -0.174 1.00 0.67 H new ATOM 0 HE ARG A 13 -1.743 5.849 1.881 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -4.153 4.245 -0.150 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -5.516 5.043 0.642 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -3.500 6.871 2.888 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -5.148 6.523 2.355 1.00 1.65 H new ATOM 187 N THR A 14 1.780 3.711 3.246 1.00 0.20 N ATOM 188 CA THR A 14 2.185 4.757 4.168 1.00 0.24 C ATOM 189 C THR A 14 1.387 6.035 3.890 1.00 0.19 C ATOM 190 O THR A 14 0.783 6.165 2.823 1.00 0.20 O ATOM 191 CB THR A 14 3.695 5.052 4.051 1.00 0.34 C ATOM 192 OG1 THR A 14 4.009 5.515 2.731 1.00 0.72 O ATOM 193 CG2 THR A 14 4.529 3.816 4.365 1.00 0.72 C ATOM 0 H THR A 14 2.413 3.573 2.458 1.00 0.20 H new ATOM 0 HA THR A 14 1.982 4.411 5.181 1.00 0.24 H new ATOM 0 HB THR A 14 3.937 5.826 4.779 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.930 5.850 2.712 1.00 0.72 H new ATOM 0 HG21 THR A 14 5.588 4.059 4.273 1.00 0.72 H new ATOM 0 HG22 THR A 14 4.319 3.484 5.382 1.00 0.72 H new ATOM 0 HG23 THR A 14 4.277 3.020 3.665 1.00 0.72 H new ATOM 201 N PRO A 15 1.365 6.995 4.834 1.00 0.27 N ATOM 202 CA PRO A 15 0.651 8.267 4.655 1.00 0.29 C ATOM 203 C PRO A 15 1.147 9.043 3.439 1.00 0.29 C ATOM 204 O PRO A 15 0.390 9.782 2.807 1.00 0.46 O ATOM 205 CB PRO A 15 0.954 9.041 5.949 1.00 0.45 C ATOM 206 CG PRO A 15 2.136 8.356 6.550 1.00 0.75 C ATOM 207 CD PRO A 15 2.014 6.917 6.154 1.00 0.42 C ATOM 0 HA PRO A 15 -0.414 8.112 4.480 1.00 0.29 H new ATOM 0 HB2 PRO A 15 1.171 10.088 5.739 1.00 0.45 H new ATOM 0 HB3 PRO A 15 0.101 9.022 6.628 1.00 0.45 H new ATOM 0 HG2 PRO A 15 3.067 8.786 6.181 1.00 0.75 H new ATOM 0 HG3 PRO A 15 2.142 8.465 7.635 1.00 0.75 H new ATOM 0 HD2 PRO A 15 2.987 6.429 6.098 1.00 0.42 H new ATOM 0 HD3 PRO A 15 1.414 6.351 6.867 1.00 0.42 H new ATOM 215 N ASP A 16 2.417 8.854 3.105 1.00 0.29 N ATOM 216 CA ASP A 16 3.004 9.537 1.964 1.00 0.42 C ATOM 217 C ASP A 16 2.632 8.833 0.665 1.00 0.37 C ATOM 218 O ASP A 16 2.506 9.468 -0.385 1.00 0.60 O ATOM 219 CB ASP A 16 4.522 9.623 2.108 1.00 0.64 C ATOM 220 CG ASP A 16 5.155 10.401 0.977 1.00 1.29 C ATOM 221 OD1 ASP A 16 5.153 11.649 1.038 1.00 1.86 O ATOM 222 OD2 ASP A 16 5.656 9.773 0.021 1.00 1.99 O ATOM 0 H ASP A 16 3.056 8.237 3.606 1.00 0.29 H new ATOM 0 HA ASP A 16 2.604 10.550 1.933 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.770 10.097 3.058 1.00 0.64 H new ATOM 0 HB3 ASP A 16 4.941 8.617 2.135 1.00 0.64 H new ATOM 227 N GLY A 17 2.430 7.527 0.737 1.00 0.27 N ATOM 228 CA GLY A 17 2.024 6.785 -0.438 1.00 0.34 C ATOM 229 C GLY A 17 3.071 5.801 -0.912 1.00 0.35 C ATOM 230 O GLY A 17 3.307 5.667 -2.114 1.00 0.66 O ATOM 0 H GLY A 17 2.539 6.969 1.584 1.00 0.27 H new ATOM 0 HA2 GLY A 17 1.102 6.247 -0.219 1.00 0.34 H new ATOM 0 HA3 GLY A 17 1.802 7.485 -1.243 1.00 0.34 H new ATOM 234 N ARG A 18 3.712 5.124 0.029 1.00 0.26 N ATOM 235 CA ARG A 18 4.655 4.063 -0.300 1.00 0.27 C ATOM 236 C ARG A 18 4.067 2.720 0.110 1.00 0.25 C ATOM 237 O ARG A 18 3.662 2.533 1.260 1.00 0.46 O ATOM 238 CB ARG A 18 6.008 4.299 0.393 1.00 0.41 C ATOM 239 CG ARG A 18 7.104 3.331 -0.039 1.00 1.37 C ATOM 240 CD ARG A 18 8.432 3.659 0.625 1.00 1.54 C ATOM 241 NE ARG A 18 9.498 2.752 0.202 1.00 1.94 N ATOM 242 CZ ARG A 18 10.745 2.790 0.671 1.00 2.66 C ATOM 243 NH1 ARG A 18 11.091 3.703 1.576 1.00 2.99 N ATOM 244 NH2 ARG A 18 11.646 1.924 0.226 1.00 3.54 N ATOM 0 H ARG A 18 3.597 5.290 1.029 1.00 0.26 H new ATOM 0 HA ARG A 18 4.830 4.064 -1.376 1.00 0.27 H new ATOM 0 HB2 ARG A 18 6.336 5.318 0.188 1.00 0.41 H new ATOM 0 HB3 ARG A 18 5.871 4.219 1.471 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.811 2.312 0.214 1.00 1.37 H new ATOM 0 HG3 ARG A 18 7.219 3.370 -1.122 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.713 4.685 0.385 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.319 3.604 1.708 1.00 1.54 H new ATOM 0 HE ARG A 18 9.273 2.044 -0.497 1.00 1.94 H new ATOM 0 HH11 ARG A 18 10.401 4.375 1.912 1.00 2.99 H new ATOM 0 HH12 ARG A 18 12.046 3.730 1.934 1.00 2.99 H new ATOM 0 HH21 ARG A 18 11.384 1.230 -0.474 1.00 3.54 H new ATOM 0 HH22 ARG A 18 12.601 1.952 0.584 1.00 3.54 H new ATOM 258 N CYS A 19 3.991 1.800 -0.834 1.00 0.27 N ATOM 259 CA CYS A 19 3.392 0.506 -0.584 1.00 0.38 C ATOM 260 C CYS A 19 4.441 -0.491 -0.119 1.00 0.30 C ATOM 261 O CYS A 19 5.348 -0.853 -0.872 1.00 0.38 O ATOM 262 CB CYS A 19 2.706 -0.007 -1.849 1.00 0.57 C ATOM 263 SG CYS A 19 1.477 1.139 -2.546 1.00 0.70 S ATOM 0 H CYS A 19 4.339 1.928 -1.784 1.00 0.27 H new ATOM 0 HA CYS A 19 2.648 0.617 0.205 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.466 -0.211 -2.604 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.217 -0.955 -1.625 1.00 0.57 H new ATOM 268 N LYS A 20 4.323 -0.926 1.126 1.00 0.29 N ATOM 269 CA LYS A 20 5.249 -1.901 1.679 1.00 0.35 C ATOM 270 C LYS A 20 4.537 -3.208 2.008 1.00 0.25 C ATOM 271 O LYS A 20 3.541 -3.211 2.736 1.00 0.32 O ATOM 272 CB LYS A 20 5.916 -1.356 2.948 1.00 0.57 C ATOM 273 CG LYS A 20 4.927 -0.972 4.043 1.00 1.23 C ATOM 274 CD LYS A 20 5.576 -0.963 5.418 1.00 1.33 C ATOM 275 CE LYS A 20 4.540 -0.742 6.512 1.00 1.62 C ATOM 276 NZ LYS A 20 5.111 -0.946 7.865 1.00 1.70 N ATOM 0 H LYS A 20 3.596 -0.619 1.772 1.00 0.29 H new ATOM 0 HA LYS A 20 6.011 -2.093 0.924 1.00 0.35 H new ATOM 0 HB2 LYS A 20 6.603 -2.107 3.338 1.00 0.57 H new ATOM 0 HB3 LYS A 20 6.513 -0.482 2.687 1.00 0.57 H new ATOM 0 HG2 LYS A 20 4.515 0.014 3.830 1.00 1.23 H new ATOM 0 HG3 LYS A 20 4.093 -1.673 4.040 1.00 1.23 H new ATOM 0 HD2 LYS A 20 6.091 -1.909 5.587 1.00 1.33 H new ATOM 0 HD3 LYS A 20 6.330 -0.177 5.463 1.00 1.33 H new ATOM 0 HE2 LYS A 20 4.141 0.270 6.435 1.00 1.62 H new ATOM 0 HE3 LYS A 20 3.704 -1.426 6.364 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 4.374 -0.786 8.581 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 5.469 -1.919 7.948 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 5.892 -0.276 8.017 1.00 1.70 H new ATOM 290 N PRO A 21 5.005 -4.335 1.456 1.00 0.24 N ATOM 291 CA PRO A 21 4.572 -5.653 1.912 1.00 0.30 C ATOM 292 C PRO A 21 4.923 -5.861 3.375 1.00 0.39 C ATOM 293 O PRO A 21 6.045 -5.575 3.800 1.00 0.50 O ATOM 294 CB PRO A 21 5.370 -6.623 1.039 1.00 0.46 C ATOM 295 CG PRO A 21 5.700 -5.835 -0.176 1.00 0.47 C ATOM 296 CD PRO A 21 5.945 -4.435 0.323 1.00 0.35 C ATOM 0 HA PRO A 21 3.494 -5.788 1.830 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.271 -6.967 1.547 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.785 -7.509 0.792 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.581 -6.235 -0.679 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.883 -5.860 -0.897 1.00 0.47 H new ATOM 0 HD2 PRO A 21 6.978 -4.291 0.638 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.739 -3.688 -0.444 1.00 0.35 H new ATOM 304 N THR A 22 3.977 -6.333 4.152 1.00 0.47 N ATOM 305 CA THR A 22 4.217 -6.523 5.564 1.00 0.67 C ATOM 306 C THR A 22 3.659 -7.861 6.041 1.00 1.03 C ATOM 307 O THR A 22 2.511 -8.216 5.761 1.00 1.75 O ATOM 308 CB THR A 22 3.639 -5.353 6.395 1.00 0.97 C ATOM 309 OG1 THR A 22 3.946 -5.524 7.788 1.00 1.67 O ATOM 310 CG2 THR A 22 2.134 -5.225 6.207 1.00 0.83 C ATOM 0 H THR A 22 3.042 -6.591 3.835 1.00 0.47 H new ATOM 0 HA THR A 22 5.296 -6.536 5.716 1.00 0.67 H new ATOM 0 HB THR A 22 4.105 -4.435 6.037 1.00 0.97 H new ATOM 0 HG1 THR A 22 3.575 -4.775 8.299 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.762 -4.393 6.805 1.00 0.83 H new ATOM 0 HG22 THR A 22 1.913 -5.043 5.155 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.648 -6.147 6.526 1.00 0.83 H new