USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=5 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 -121:sc= 0 (180deg=-2.4!) USER MOD Single : A 14 THR OG1 : rot 145:sc= 0.453 USER MOD Single : A 20 LYS NZ :NH3+ 172:sc= 0.481 (180deg=0.402) USER MOD Single : A 22 THR OG1 : rot -61:sc= 0.495 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.370 -0.962 0.769 1.00 0.79 N ATOM 77 CA CYS A 7 -2.172 -0.650 -0.640 1.00 0.57 C ATOM 78 C CYS A 7 -2.608 -1.832 -1.510 1.00 0.39 C ATOM 79 O CYS A 7 -3.792 -1.981 -1.819 1.00 0.42 O ATOM 80 CB CYS A 7 -0.699 -0.295 -0.900 1.00 0.53 C ATOM 81 SG CYS A 7 -0.339 0.307 -2.580 1.00 0.84 S ATOM 0 HA CYS A 7 -2.785 0.212 -0.902 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.392 0.467 -0.184 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.089 -1.177 -0.708 1.00 0.53 H new ATOM 86 N LEU A 8 -1.657 -2.673 -1.895 1.00 0.39 N ATOM 87 CA LEU A 8 -1.948 -3.873 -2.666 1.00 0.33 C ATOM 88 C LEU A 8 -2.176 -5.042 -1.721 1.00 0.26 C ATOM 89 O LEU A 8 -2.248 -4.856 -0.503 1.00 0.31 O ATOM 90 CB LEU A 8 -0.791 -4.182 -3.621 1.00 0.51 C ATOM 91 CG LEU A 8 -0.404 -3.042 -4.562 1.00 0.80 C ATOM 92 CD1 LEU A 8 0.798 -3.430 -5.402 1.00 1.33 C ATOM 93 CD2 LEU A 8 -1.573 -2.658 -5.456 1.00 1.36 C ATOM 0 H LEU A 8 -0.668 -2.543 -1.683 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.849 -3.709 -3.257 1.00 0.33 H new ATOM 0 HB2 LEU A 8 0.083 -4.457 -3.031 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.058 -5.052 -4.221 1.00 0.51 H new ATOM 0 HG LEU A 8 -0.139 -2.176 -3.955 1.00 0.80 H new ATOM 0 HD11 LEU A 8 1.059 -2.606 -6.066 1.00 1.33 H new ATOM 0 HD12 LEU A 8 1.642 -3.651 -4.749 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.558 -4.312 -5.996 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -1.274 -1.845 -6.117 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -1.873 -3.519 -6.053 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -2.412 -2.334 -4.839 1.00 1.36 H new ATOM 105 N THR A 9 -2.268 -6.241 -2.275 1.00 0.32 N ATOM 106 CA THR A 9 -2.482 -7.443 -1.482 1.00 0.43 C ATOM 107 C THR A 9 -1.319 -7.688 -0.505 1.00 0.57 C ATOM 108 O THR A 9 -0.205 -8.029 -0.906 1.00 1.35 O ATOM 109 CB THR A 9 -2.690 -8.670 -2.401 1.00 0.52 C ATOM 110 OG1 THR A 9 -2.858 -9.859 -1.620 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.527 -8.850 -3.374 1.00 0.65 C ATOM 0 H THR A 9 -2.197 -6.409 -3.279 1.00 0.32 H new ATOM 0 HA THR A 9 -3.385 -7.294 -0.890 1.00 0.43 H new ATOM 0 HB THR A 9 -3.594 -8.490 -2.984 1.00 0.52 H new ATOM 0 HG1 THR A 9 -2.990 -10.626 -2.216 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.710 -9.722 -4.002 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.437 -7.963 -4.001 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.603 -8.994 -2.814 1.00 0.65 H new ATOM 119 N GLY A 10 -1.585 -7.478 0.782 1.00 0.36 N ATOM 120 CA GLY A 10 -0.567 -7.685 1.799 1.00 0.30 C ATOM 121 C GLY A 10 0.344 -6.485 1.965 1.00 0.20 C ATOM 122 O GLY A 10 1.349 -6.547 2.677 1.00 0.29 O ATOM 0 H GLY A 10 -2.489 -7.168 1.139 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -1.050 -7.905 2.751 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.032 -8.557 1.536 1.00 0.30 H new ATOM 126 N PHE A 11 -0.013 -5.385 1.324 1.00 0.18 N ATOM 127 CA PHE A 11 0.819 -4.189 1.338 1.00 0.15 C ATOM 128 C PHE A 11 0.291 -3.150 2.311 1.00 0.21 C ATOM 129 O PHE A 11 -0.908 -2.862 2.349 1.00 0.35 O ATOM 130 CB PHE A 11 0.893 -3.561 -0.055 1.00 0.20 C ATOM 131 CG PHE A 11 1.788 -4.277 -1.019 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.594 -5.611 -1.311 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.820 -3.600 -1.648 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.410 -6.270 -2.208 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.643 -4.249 -2.548 1.00 0.42 C ATOM 136 CZ PHE A 11 3.438 -5.587 -2.828 1.00 0.42 C ATOM 0 H PHE A 11 -0.875 -5.293 0.786 1.00 0.18 H new ATOM 0 HA PHE A 11 1.813 -4.502 1.657 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.112 -3.522 -0.475 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.238 -2.532 0.044 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.790 -6.149 -0.830 1.00 0.29 H new ATOM 0 HD2 PHE A 11 2.983 -2.554 -1.433 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.245 -7.315 -2.424 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.445 -3.712 -3.032 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.080 -6.097 -3.530 1.00 0.42 H new ATOM 146 N MET A 12 1.199 -2.578 3.082 1.00 0.22 N ATOM 147 CA MET A 12 0.883 -1.460 3.950 1.00 0.32 C ATOM 148 C MET A 12 1.163 -0.158 3.221 1.00 0.28 C ATOM 149 O MET A 12 2.319 0.173 2.942 1.00 0.28 O ATOM 150 CB MET A 12 1.707 -1.535 5.237 1.00 0.46 C ATOM 151 CG MET A 12 1.561 -0.312 6.129 1.00 1.00 C ATOM 152 SD MET A 12 2.615 -0.383 7.590 1.00 1.85 S ATOM 153 CE MET A 12 2.324 1.241 8.290 1.00 2.55 C ATOM 0 H MET A 12 2.174 -2.875 3.123 1.00 0.22 H new ATOM 0 HA MET A 12 -0.173 -1.502 4.217 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.408 -2.421 5.798 1.00 0.46 H new ATOM 0 HB3 MET A 12 2.758 -1.661 4.978 1.00 0.46 H new ATOM 0 HG2 MET A 12 1.804 0.582 5.555 1.00 1.00 H new ATOM 0 HG3 MET A 12 0.521 -0.218 6.441 1.00 1.00 H new ATOM 0 HE1 MET A 12 3.268 1.781 8.360 1.00 2.55 H new ATOM 0 HE2 MET A 12 1.636 1.795 7.651 1.00 2.55 H new ATOM 0 HE3 MET A 12 1.891 1.136 9.285 1.00 2.55 H new ATOM 163 N ARG A 13 0.109 0.550 2.859 1.00 0.30 N ATOM 164 CA ARG A 13 0.260 1.855 2.246 1.00 0.30 C ATOM 165 C ARG A 13 0.280 2.920 3.324 1.00 0.29 C ATOM 166 O ARG A 13 -0.705 3.118 4.032 1.00 0.46 O ATOM 167 CB ARG A 13 -0.873 2.162 1.269 1.00 0.43 C ATOM 168 CG ARG A 13 -0.606 3.394 0.416 1.00 0.53 C ATOM 169 CD ARG A 13 -1.843 3.818 -0.354 1.00 0.67 C ATOM 170 NE ARG A 13 -2.885 4.326 0.539 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.147 4.550 0.165 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.533 4.292 -1.081 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.030 5.020 1.039 1.00 1.65 N ATOM 0 H ARG A 13 -0.857 0.244 2.978 1.00 0.30 H new ATOM 0 HA ARG A 13 1.197 1.851 1.690 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.026 1.302 0.617 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.798 2.307 1.828 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.274 4.214 1.053 1.00 0.53 H new ATOM 0 HG3 ARG A 13 0.204 3.185 -0.282 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -1.576 4.588 -1.078 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.229 2.970 -0.919 1.00 0.67 H new ATOM 0 HE ARG A 13 -2.631 4.521 1.508 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -3.864 3.921 -1.756 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -5.498 4.465 -1.362 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -4.745 5.211 2.000 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -5.993 5.190 0.750 1.00 1.65 H new ATOM 187 N THR A 14 1.393 3.605 3.441 1.00 0.20 N ATOM 188 CA THR A 14 1.523 4.652 4.439 1.00 0.24 C ATOM 189 C THR A 14 0.996 5.973 3.884 1.00 0.19 C ATOM 190 O THR A 14 0.760 6.081 2.679 1.00 0.20 O ATOM 191 CB THR A 14 2.988 4.826 4.885 1.00 0.34 C ATOM 192 OG1 THR A 14 3.801 5.199 3.770 1.00 0.72 O ATOM 193 CG2 THR A 14 3.522 3.548 5.507 1.00 0.72 C ATOM 0 H THR A 14 2.221 3.461 2.863 1.00 0.20 H new ATOM 0 HA THR A 14 0.934 4.358 5.308 1.00 0.24 H new ATOM 0 HB THR A 14 3.022 5.615 5.636 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.498 5.821 4.067 1.00 0.72 H new ATOM 0 HG21 THR A 14 4.557 3.697 5.813 1.00 0.72 H new ATOM 0 HG22 THR A 14 2.920 3.288 6.378 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.472 2.740 4.777 1.00 0.72 H new ATOM 201 N PRO A 15 0.793 6.986 4.752 1.00 0.27 N ATOM 202 CA PRO A 15 0.420 8.353 4.333 1.00 0.29 C ATOM 203 C PRO A 15 1.419 8.979 3.362 1.00 0.29 C ATOM 204 O PRO A 15 1.198 10.071 2.837 1.00 0.46 O ATOM 205 CB PRO A 15 0.405 9.143 5.646 1.00 0.45 C ATOM 206 CG PRO A 15 0.173 8.120 6.698 1.00 0.75 C ATOM 207 CD PRO A 15 0.861 6.871 6.219 1.00 0.42 C ATOM 0 HA PRO A 15 -0.530 8.353 3.798 1.00 0.29 H new ATOM 0 HB2 PRO A 15 1.348 9.667 5.804 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.382 9.897 5.646 1.00 0.45 H new ATOM 0 HG2 PRO A 15 0.578 8.446 7.656 1.00 0.75 H new ATOM 0 HG3 PRO A 15 -0.893 7.946 6.845 1.00 0.75 H new ATOM 0 HD2 PRO A 15 1.891 6.820 6.571 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.357 5.973 6.576 1.00 0.42 H new ATOM 215 N ASP A 16 2.518 8.277 3.126 1.00 0.29 N ATOM 216 CA ASP A 16 3.532 8.714 2.181 1.00 0.42 C ATOM 217 C ASP A 16 3.070 8.428 0.763 1.00 0.37 C ATOM 218 O ASP A 16 3.375 9.166 -0.173 1.00 0.60 O ATOM 219 CB ASP A 16 4.842 7.958 2.413 1.00 0.64 C ATOM 220 CG ASP A 16 5.392 8.108 3.811 1.00 1.29 C ATOM 221 OD1 ASP A 16 4.915 7.398 4.717 1.00 1.99 O ATOM 222 OD2 ASP A 16 6.283 8.964 4.012 1.00 1.86 O ATOM 0 H ASP A 16 2.730 7.391 3.584 1.00 0.29 H new ATOM 0 HA ASP A 16 3.691 9.783 2.324 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.681 6.900 2.207 1.00 0.64 H new ATOM 0 HB3 ASP A 16 5.586 8.312 1.700 1.00 0.64 H new ATOM 227 N GLY A 17 2.314 7.352 0.618 1.00 0.27 N ATOM 228 CA GLY A 17 1.912 6.892 -0.694 1.00 0.34 C ATOM 229 C GLY A 17 2.764 5.731 -1.160 1.00 0.35 C ATOM 230 O GLY A 17 2.611 5.236 -2.279 1.00 0.66 O ATOM 0 H GLY A 17 1.969 6.785 1.392 1.00 0.27 H new ATOM 0 HA2 GLY A 17 0.865 6.590 -0.670 1.00 0.34 H new ATOM 0 HA3 GLY A 17 1.990 7.712 -1.408 1.00 0.34 H new ATOM 234 N ARG A 18 3.674 5.304 -0.297 1.00 0.26 N ATOM 235 CA ARG A 18 4.515 4.159 -0.586 1.00 0.27 C ATOM 236 C ARG A 18 3.809 2.885 -0.141 1.00 0.25 C ATOM 237 O ARG A 18 3.028 2.893 0.820 1.00 0.46 O ATOM 238 CB ARG A 18 5.888 4.286 0.093 1.00 0.41 C ATOM 239 CG ARG A 18 5.836 4.301 1.613 1.00 1.37 C ATOM 240 CD ARG A 18 7.219 4.435 2.226 1.00 1.54 C ATOM 241 NE ARG A 18 7.861 5.692 1.858 1.00 1.94 N ATOM 242 CZ ARG A 18 9.075 6.062 2.264 1.00 2.66 C ATOM 243 NH1 ARG A 18 9.804 5.254 3.024 1.00 2.99 N ATOM 244 NH2 ARG A 18 9.557 7.241 1.903 1.00 3.54 N ATOM 0 H ARG A 18 3.847 5.737 0.610 1.00 0.26 H new ATOM 0 HA ARG A 18 4.688 4.118 -1.661 1.00 0.27 H new ATOM 0 HB2 ARG A 18 6.518 3.457 -0.229 1.00 0.41 H new ATOM 0 HB3 ARG A 18 6.367 5.202 -0.251 1.00 0.41 H new ATOM 0 HG2 ARG A 18 5.209 5.128 1.947 1.00 1.37 H new ATOM 0 HG3 ARG A 18 5.368 3.383 1.969 1.00 1.37 H new ATOM 0 HD2 ARG A 18 7.142 4.372 3.311 1.00 1.54 H new ATOM 0 HD3 ARG A 18 7.842 3.601 1.901 1.00 1.54 H new ATOM 0 HE ARG A 18 7.347 6.330 1.250 1.00 1.94 H new ATOM 0 HH11 ARG A 18 9.436 4.344 3.301 1.00 2.99 H new ATOM 0 HH12 ARG A 18 10.733 5.543 3.331 1.00 2.99 H new ATOM 0 HH21 ARG A 18 9.000 7.862 1.316 1.00 3.54 H new ATOM 0 HH22 ARG A 18 10.486 7.528 2.211 1.00 3.54 H new ATOM 258 N CYS A 19 4.070 1.800 -0.851 1.00 0.27 N ATOM 259 CA CYS A 19 3.413 0.536 -0.576 1.00 0.38 C ATOM 260 C CYS A 19 4.436 -0.542 -0.238 1.00 0.30 C ATOM 261 O CYS A 19 5.070 -1.106 -1.131 1.00 0.38 O ATOM 262 CB CYS A 19 2.577 0.104 -1.785 1.00 0.57 C ATOM 263 SG CYS A 19 1.385 1.357 -2.365 1.00 0.70 S ATOM 0 H CYS A 19 4.735 1.771 -1.624 1.00 0.27 H new ATOM 0 HA CYS A 19 2.756 0.670 0.284 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.250 -0.147 -2.605 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.034 -0.806 -1.529 1.00 0.57 H new ATOM 268 N LYS A 20 4.619 -0.808 1.051 1.00 0.29 N ATOM 269 CA LYS A 20 5.536 -1.852 1.494 1.00 0.35 C ATOM 270 C LYS A 20 4.754 -3.045 2.021 1.00 0.25 C ATOM 271 O LYS A 20 3.882 -2.886 2.876 1.00 0.32 O ATOM 272 CB LYS A 20 6.465 -1.332 2.596 1.00 0.57 C ATOM 273 CG LYS A 20 7.500 -2.355 3.045 1.00 1.23 C ATOM 274 CD LYS A 20 8.240 -1.911 4.296 1.00 1.33 C ATOM 275 CE LYS A 20 7.332 -1.900 5.518 1.00 1.62 C ATOM 276 NZ LYS A 20 6.811 -3.258 5.841 1.00 1.70 N ATOM 0 H LYS A 20 4.144 -0.315 1.807 1.00 0.29 H new ATOM 0 HA LYS A 20 6.139 -2.156 0.638 1.00 0.35 H new ATOM 0 HB2 LYS A 20 6.978 -0.440 2.238 1.00 0.57 H new ATOM 0 HB3 LYS A 20 5.865 -1.031 3.455 1.00 0.57 H new ATOM 0 HG2 LYS A 20 7.007 -3.308 3.235 1.00 1.23 H new ATOM 0 HG3 LYS A 20 8.217 -2.522 2.241 1.00 1.23 H new ATOM 0 HD2 LYS A 20 9.083 -2.579 4.476 1.00 1.33 H new ATOM 0 HD3 LYS A 20 8.651 -0.914 4.140 1.00 1.33 H new ATOM 0 HE2 LYS A 20 7.882 -1.510 6.374 1.00 1.62 H new ATOM 0 HE3 LYS A 20 6.496 -1.224 5.342 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 6.310 -3.230 6.752 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 6.155 -3.565 5.095 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 7.604 -3.929 5.902 1.00 1.70 H new ATOM 290 N PRO A 21 5.041 -4.248 1.519 1.00 0.24 N ATOM 291 CA PRO A 21 4.405 -5.476 2.007 1.00 0.30 C ATOM 292 C PRO A 21 4.623 -5.678 3.505 1.00 0.39 C ATOM 293 O PRO A 21 5.585 -5.165 4.086 1.00 0.50 O ATOM 294 CB PRO A 21 5.092 -6.585 1.207 1.00 0.46 C ATOM 295 CG PRO A 21 5.630 -5.906 -0.003 1.00 0.47 C ATOM 296 CD PRO A 21 5.994 -4.517 0.432 1.00 0.35 C ATOM 0 HA PRO A 21 3.323 -5.455 1.875 1.00 0.30 H new ATOM 0 HB2 PRO A 21 5.889 -7.053 1.785 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.388 -7.373 0.938 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.500 -6.434 -0.392 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.888 -5.883 -0.801 1.00 0.47 H new ATOM 0 HD2 PRO A 21 7.026 -4.460 0.778 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.890 -3.799 -0.382 1.00 0.35 H new ATOM 304 N THR A 22 3.718 -6.408 4.131 1.00 0.47 N ATOM 305 CA THR A 22 3.792 -6.644 5.566 1.00 0.67 C ATOM 306 C THR A 22 4.316 -8.044 5.875 1.00 1.03 C ATOM 307 O THR A 22 4.269 -8.500 7.019 1.00 1.75 O ATOM 308 CB THR A 22 2.417 -6.435 6.227 1.00 0.97 C ATOM 309 OG1 THR A 22 1.400 -7.129 5.489 1.00 1.67 O ATOM 310 CG2 THR A 22 2.074 -4.957 6.295 1.00 0.83 C ATOM 0 H THR A 22 2.922 -6.849 3.670 1.00 0.47 H new ATOM 0 HA THR A 22 4.494 -5.920 5.980 1.00 0.67 H new ATOM 0 HB THR A 22 2.464 -6.834 7.240 1.00 0.97 H new ATOM 0 HG1 THR A 22 1.355 -6.771 4.578 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.099 -4.831 6.765 1.00 0.83 H new ATOM 0 HG22 THR A 22 2.830 -4.435 6.881 1.00 0.83 H new ATOM 0 HG23 THR A 22 2.047 -4.543 5.287 1.00 0.83 H new