USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 108 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -3.59! K(o=-3.6!,f=-0.88) USER MOD Single : A 14 THR OG1 : rot 160:sc= 0.853 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc=0.000521 USER MOD ----------------------------------------------------------------- ATOM 89 N ALA A 8 -2.193 -3.512 -3.652 1.00 0.38 N ATOM 90 CA ALA A 8 -2.383 -4.947 -3.865 1.00 0.26 C ATOM 91 C ALA A 8 -2.330 -5.732 -2.563 1.00 0.32 C ATOM 92 O ALA A 8 -1.929 -5.212 -1.526 1.00 0.44 O ATOM 93 CB ALA A 8 -1.308 -5.468 -4.804 1.00 0.28 C ATOM 0 HA ALA A 8 -3.373 -5.085 -4.300 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.450 -6.537 -4.962 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.376 -4.948 -5.759 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.326 -5.294 -4.365 1.00 0.28 H new ATOM 99 N THR A 9 -2.712 -7.002 -2.630 1.00 0.43 N ATOM 100 CA THR A 9 -2.650 -7.882 -1.474 1.00 0.60 C ATOM 101 C THR A 9 -1.193 -8.176 -1.108 1.00 0.52 C ATOM 102 O THR A 9 -0.832 -8.241 0.069 1.00 0.95 O ATOM 103 CB THR A 9 -3.383 -9.211 -1.752 1.00 0.85 C ATOM 104 OG1 THR A 9 -4.607 -8.958 -2.468 1.00 1.36 O ATOM 105 CG2 THR A 9 -3.690 -9.944 -0.451 1.00 1.67 C ATOM 0 H THR A 9 -3.069 -7.445 -3.477 1.00 0.43 H new ATOM 0 HA THR A 9 -3.140 -7.376 -0.643 1.00 0.60 H new ATOM 0 HB THR A 9 -2.732 -9.840 -2.359 1.00 0.85 H new ATOM 0 HG1 THR A 9 -5.065 -9.806 -2.642 1.00 1.36 H new ATOM 0 HG21 THR A 9 -4.207 -10.878 -0.673 1.00 1.67 H new ATOM 0 HG22 THR A 9 -2.759 -10.160 0.073 1.00 1.67 H new ATOM 0 HG23 THR A 9 -4.324 -9.319 0.178 1.00 1.67 H new ATOM 113 N GLY A 10 -0.360 -8.350 -2.130 1.00 0.26 N ATOM 114 CA GLY A 10 1.063 -8.535 -1.915 1.00 0.25 C ATOM 115 C GLY A 10 1.759 -7.220 -1.635 1.00 0.22 C ATOM 116 O GLY A 10 2.962 -7.178 -1.371 1.00 0.34 O ATOM 0 H GLY A 10 -0.648 -8.366 -3.108 1.00 0.26 H new ATOM 0 HA2 GLY A 10 1.220 -9.216 -1.078 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.507 -9.002 -2.794 1.00 0.25 H new ATOM 120 N TYR A 11 0.988 -6.144 -1.698 1.00 0.14 N ATOM 121 CA TYR A 11 1.494 -4.810 -1.440 1.00 0.14 C ATOM 122 C TYR A 11 0.794 -4.217 -0.232 1.00 0.19 C ATOM 123 O TYR A 11 -0.072 -4.854 0.370 1.00 0.39 O ATOM 124 CB TYR A 11 1.288 -3.897 -2.653 1.00 0.17 C ATOM 125 CG TYR A 11 2.308 -4.089 -3.753 1.00 0.17 C ATOM 126 CD1 TYR A 11 2.435 -5.317 -4.386 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.136 -3.051 -4.160 1.00 0.27 C ATOM 128 CE1 TYR A 11 3.358 -5.511 -5.391 1.00 0.39 C ATOM 129 CE2 TYR A 11 4.063 -3.234 -5.170 1.00 0.31 C ATOM 130 CZ TYR A 11 4.198 -4.414 -5.764 1.00 0.31 C ATOM 131 OH TYR A 11 5.084 -4.654 -6.789 1.00 0.41 O ATOM 0 H TYR A 11 -0.005 -6.174 -1.930 1.00 0.14 H new ATOM 0 HA TYR A 11 2.564 -4.886 -1.244 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.293 -4.073 -3.061 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.318 -2.859 -2.322 1.00 0.17 H new ATOM 0 HD1 TYR A 11 1.799 -6.136 -4.086 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.055 -2.087 -3.681 1.00 0.27 H new ATOM 0 HE1 TYR A 11 3.445 -6.467 -5.885 1.00 0.39 H new ATOM 0 HE2 TYR A 11 4.685 -2.407 -5.479 1.00 0.31 H new ATOM 0 HH TYR A 11 5.607 -3.844 -6.966 1.00 0.41 H new ATOM 141 N GLN A 12 1.181 -3.011 0.127 1.00 0.15 N ATOM 142 CA GLN A 12 0.583 -2.325 1.248 1.00 0.21 C ATOM 143 C GLN A 12 0.829 -0.835 1.122 1.00 0.19 C ATOM 144 O GLN A 12 1.490 -0.398 0.180 1.00 0.23 O ATOM 145 CB GLN A 12 1.168 -2.857 2.556 1.00 0.34 C ATOM 146 CG GLN A 12 2.663 -2.583 2.719 1.00 1.14 C ATOM 147 CD GLN A 12 3.236 -3.110 4.024 1.00 1.18 C ATOM 148 OE1 GLN A 12 4.191 -2.557 4.562 1.00 1.35 O ATOM 149 NE2 GLN A 12 2.656 -4.186 4.539 1.00 1.89 N ATOM 0 H GLN A 12 1.914 -2.483 -0.347 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.492 -2.504 1.252 1.00 0.21 H new ATOM 0 HB2 GLN A 12 0.632 -2.408 3.392 1.00 0.34 H new ATOM 0 HB3 GLN A 12 0.997 -3.932 2.609 1.00 0.34 H new ATOM 0 HG2 GLN A 12 3.200 -3.036 1.886 1.00 1.14 H new ATOM 0 HG3 GLN A 12 2.836 -1.508 2.663 1.00 1.14 H new ATOM 0 HE21 GLN A 12 1.864 -4.617 4.061 1.00 1.89 H new ATOM 0 HE22 GLN A 12 3.002 -4.583 5.413 1.00 1.89 H new ATOM 158 N ARG A 13 0.320 -0.064 2.075 1.00 0.29 N ATOM 159 CA ARG A 13 0.479 1.378 2.037 1.00 0.28 C ATOM 160 C ARG A 13 1.767 1.792 2.726 1.00 0.28 C ATOM 161 O ARG A 13 2.100 1.307 3.808 1.00 0.54 O ATOM 162 CB ARG A 13 -0.712 2.089 2.693 1.00 0.47 C ATOM 163 CG ARG A 13 -0.885 1.776 4.173 1.00 1.48 C ATOM 164 CD ARG A 13 -2.026 2.573 4.786 1.00 1.60 C ATOM 165 NE ARG A 13 -2.150 2.338 6.224 1.00 1.99 N ATOM 166 CZ ARG A 13 -3.146 2.804 6.977 1.00 2.42 C ATOM 167 NH1 ARG A 13 -4.132 3.504 6.427 1.00 2.41 N ATOM 168 NH2 ARG A 13 -3.160 2.549 8.278 1.00 3.36 N ATOM 0 H ARG A 13 -0.203 -0.414 2.878 1.00 0.29 H new ATOM 0 HA ARG A 13 0.522 1.675 0.989 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -0.590 3.165 2.572 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -1.624 1.810 2.165 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -1.076 0.710 4.300 1.00 1.48 H new ATOM 0 HG3 ARG A 13 0.041 1.999 4.703 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -1.864 3.636 4.605 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -2.961 2.305 4.293 1.00 1.60 H new ATOM 0 HE ARG A 13 -1.427 1.781 6.680 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -4.129 3.687 5.424 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -4.892 3.858 7.008 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -2.411 1.999 8.698 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -3.920 2.903 8.859 1.00 3.36 H new ATOM 182 N THR A 14 2.501 2.668 2.071 1.00 0.17 N ATOM 183 CA THR A 14 3.698 3.239 2.650 1.00 0.31 C ATOM 184 C THR A 14 3.318 4.390 3.579 1.00 0.20 C ATOM 185 O THR A 14 2.140 4.563 3.905 1.00 0.18 O ATOM 186 CB THR A 14 4.640 3.748 1.546 1.00 0.50 C ATOM 187 OG1 THR A 14 4.036 4.858 0.870 1.00 0.51 O ATOM 188 CG2 THR A 14 4.939 2.641 0.542 1.00 0.70 C ATOM 0 H THR A 14 2.287 3.001 1.131 1.00 0.17 H new ATOM 0 HA THR A 14 4.216 2.468 3.220 1.00 0.31 H new ATOM 0 HB THR A 14 5.576 4.064 2.007 1.00 0.50 H new ATOM 0 HG1 THR A 14 4.728 5.375 0.408 1.00 0.51 H new ATOM 0 HG21 THR A 14 5.607 3.021 -0.231 1.00 0.70 H new ATOM 0 HG22 THR A 14 5.415 1.805 1.054 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.009 2.304 0.084 1.00 0.70 H new ATOM 196 N ALA A 15 4.300 5.189 3.983 1.00 0.32 N ATOM 197 CA ALA A 15 4.058 6.307 4.891 1.00 0.33 C ATOM 198 C ALA A 15 3.005 7.271 4.343 1.00 0.35 C ATOM 199 O ALA A 15 2.200 7.818 5.097 1.00 0.73 O ATOM 200 CB ALA A 15 5.359 7.048 5.161 1.00 0.56 C ATOM 0 H ALA A 15 5.273 5.084 3.696 1.00 0.32 H new ATOM 0 HA ALA A 15 3.672 5.898 5.824 1.00 0.33 H new ATOM 0 HB1 ALA A 15 5.170 7.880 5.839 1.00 0.56 H new ATOM 0 HB2 ALA A 15 6.078 6.367 5.615 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.762 7.429 4.223 1.00 0.56 H new ATOM 206 N ASP A 16 3.014 7.470 3.032 1.00 0.39 N ATOM 207 CA ASP A 16 2.079 8.395 2.393 1.00 0.54 C ATOM 208 C ASP A 16 0.979 7.655 1.662 1.00 0.52 C ATOM 209 O ASP A 16 0.159 8.265 0.976 1.00 0.85 O ATOM 210 CB ASP A 16 2.805 9.301 1.404 1.00 0.79 C ATOM 211 CG ASP A 16 3.878 10.133 2.057 1.00 1.57 C ATOM 212 OD1 ASP A 16 3.542 11.166 2.671 1.00 2.45 O ATOM 213 OD2 ASP A 16 5.063 9.758 1.953 1.00 2.08 O ATOM 0 H ASP A 16 3.655 7.006 2.389 1.00 0.39 H new ATOM 0 HA ASP A 16 1.635 8.997 3.186 1.00 0.54 H new ATOM 0 HB2 ASP A 16 3.252 8.691 0.619 1.00 0.79 H new ATOM 0 HB3 ASP A 16 2.082 9.960 0.923 1.00 0.79 H new ATOM 218 N GLY A 17 0.956 6.349 1.812 1.00 0.25 N ATOM 219 CA GLY A 17 -0.044 5.555 1.139 1.00 0.33 C ATOM 220 C GLY A 17 0.335 5.223 -0.293 1.00 0.29 C ATOM 221 O GLY A 17 -0.499 5.304 -1.193 1.00 0.41 O ATOM 0 H GLY A 17 1.611 5.820 2.388 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.200 4.629 1.693 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.992 6.093 1.144 1.00 0.33 H new ATOM 225 N ARG A 18 1.598 4.888 -0.515 1.00 0.25 N ATOM 226 CA ARG A 18 2.031 4.387 -1.811 1.00 0.29 C ATOM 227 C ARG A 18 2.105 2.870 -1.723 1.00 0.24 C ATOM 228 O ARG A 18 1.867 2.309 -0.655 1.00 0.40 O ATOM 229 CB ARG A 18 3.390 4.976 -2.209 1.00 0.41 C ATOM 230 CG ARG A 18 3.464 6.487 -2.055 1.00 1.25 C ATOM 231 CD ARG A 18 4.755 7.046 -2.630 1.00 1.66 C ATOM 232 NE ARG A 18 4.763 7.010 -4.095 1.00 2.09 N ATOM 233 CZ ARG A 18 5.624 7.693 -4.853 1.00 2.82 C ATOM 234 NH1 ARG A 18 6.593 8.401 -4.288 1.00 3.23 N ATOM 235 NH2 ARG A 18 5.516 7.668 -6.177 1.00 3.63 N ATOM 0 H ARG A 18 2.339 4.954 0.183 1.00 0.25 H new ATOM 0 HA ARG A 18 1.319 4.687 -2.580 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.168 4.518 -1.599 1.00 0.41 H new ATOM 0 HB3 ARG A 18 3.602 4.713 -3.246 1.00 0.41 H new ATOM 0 HG2 ARG A 18 2.613 6.946 -2.557 1.00 1.25 H new ATOM 0 HG3 ARG A 18 3.391 6.750 -1.000 1.00 1.25 H new ATOM 0 HD2 ARG A 18 4.888 8.074 -2.292 1.00 1.66 H new ATOM 0 HD3 ARG A 18 5.600 6.473 -2.248 1.00 1.66 H new ATOM 0 HE ARG A 18 4.069 6.428 -4.564 1.00 2.09 H new ATOM 0 HH11 ARG A 18 6.682 8.424 -3.272 1.00 3.23 H new ATOM 0 HH12 ARG A 18 7.250 8.922 -4.869 1.00 3.23 H new ATOM 0 HH21 ARG A 18 4.773 7.126 -6.618 1.00 3.63 H new ATOM 0 HH22 ARG A 18 6.176 8.191 -6.752 1.00 3.63 H new ATOM 249 N CYS A 19 2.449 2.208 -2.809 1.00 0.15 N ATOM 250 CA CYS A 19 2.404 0.755 -2.838 1.00 0.19 C ATOM 251 C CYS A 19 3.796 0.147 -2.730 1.00 0.21 C ATOM 252 O CYS A 19 4.688 0.461 -3.519 1.00 0.37 O ATOM 253 CB CYS A 19 1.708 0.277 -4.114 1.00 0.27 C ATOM 254 SG CYS A 19 0.010 0.913 -4.300 1.00 0.32 S ATOM 0 H CYS A 19 2.760 2.645 -3.677 1.00 0.15 H new ATOM 0 HA CYS A 19 1.833 0.420 -1.972 1.00 0.19 H new ATOM 0 HB2 CYS A 19 2.299 0.584 -4.977 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.681 -0.813 -4.117 1.00 0.27 H new ATOM 0 HG CYS A 19 -0.504 0.462 -5.406 1.00 0.32 H new ATOM 259 N LYS A 20 3.975 -0.711 -1.734 1.00 0.17 N ATOM 260 CA LYS A 20 5.218 -1.453 -1.569 1.00 0.23 C ATOM 261 C LYS A 20 4.902 -2.882 -1.146 1.00 0.15 C ATOM 262 O LYS A 20 3.931 -3.103 -0.423 1.00 0.14 O ATOM 263 CB LYS A 20 6.110 -0.781 -0.517 1.00 0.38 C ATOM 264 CG LYS A 20 7.482 -1.423 -0.387 1.00 0.90 C ATOM 265 CD LYS A 20 8.240 -0.912 0.825 1.00 1.14 C ATOM 266 CE LYS A 20 7.555 -1.311 2.128 1.00 1.79 C ATOM 267 NZ LYS A 20 8.416 -1.036 3.308 1.00 2.61 N ATOM 0 H LYS A 20 3.270 -0.911 -1.024 1.00 0.17 H new ATOM 0 HA LYS A 20 5.753 -1.463 -2.519 1.00 0.23 H new ATOM 0 HB2 LYS A 20 6.233 0.271 -0.774 1.00 0.38 H new ATOM 0 HB3 LYS A 20 5.608 -0.816 0.450 1.00 0.38 H new ATOM 0 HG2 LYS A 20 7.370 -2.505 -0.314 1.00 0.90 H new ATOM 0 HG3 LYS A 20 8.062 -1.223 -1.288 1.00 0.90 H new ATOM 0 HD2 LYS A 20 9.256 -1.307 0.812 1.00 1.14 H new ATOM 0 HD3 LYS A 20 8.320 0.174 0.773 1.00 1.14 H new ATOM 0 HE2 LYS A 20 6.616 -0.766 2.227 1.00 1.79 H new ATOM 0 HE3 LYS A 20 7.306 -2.372 2.098 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 7.917 -1.320 4.175 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 9.301 -1.576 3.225 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 8.633 -0.020 3.350 1.00 2.61 H new ATOM 281 N PRO A 21 5.682 -3.871 -1.625 1.00 0.17 N ATOM 282 CA PRO A 21 5.533 -5.271 -1.216 1.00 0.19 C ATOM 283 C PRO A 21 5.525 -5.434 0.301 1.00 0.27 C ATOM 284 O PRO A 21 6.182 -4.681 1.022 1.00 0.42 O ATOM 285 CB PRO A 21 6.753 -5.961 -1.830 1.00 0.33 C ATOM 286 CG PRO A 21 7.098 -5.125 -3.006 1.00 0.41 C ATOM 287 CD PRO A 21 6.752 -3.711 -2.627 1.00 0.29 C ATOM 0 HA PRO A 21 4.585 -5.692 -1.549 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.580 -6.010 -1.121 1.00 0.33 H new ATOM 0 HB3 PRO A 21 6.524 -6.985 -2.124 1.00 0.33 H new ATOM 0 HG2 PRO A 21 8.156 -5.215 -3.252 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.538 -5.441 -3.887 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.613 -3.185 -2.214 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.411 -3.137 -3.489 1.00 0.29 H new ATOM 295 N THR A 22 4.778 -6.413 0.776 1.00 0.37 N ATOM 296 CA THR A 22 4.596 -6.603 2.205 1.00 0.53 C ATOM 297 C THR A 22 5.694 -7.460 2.826 1.00 0.70 C ATOM 298 O THR A 22 5.927 -7.389 4.035 1.00 1.32 O ATOM 299 CB THR A 22 3.231 -7.244 2.482 1.00 0.67 C ATOM 300 OG1 THR A 22 3.097 -8.461 1.734 1.00 0.84 O ATOM 301 CG2 THR A 22 2.120 -6.295 2.098 1.00 0.81 C ATOM 0 H THR A 22 4.286 -7.090 0.193 1.00 0.37 H new ATOM 0 HA THR A 22 4.648 -5.616 2.665 1.00 0.53 H new ATOM 0 HB THR A 22 3.163 -7.465 3.547 1.00 0.67 H new ATOM 0 HG1 THR A 22 2.223 -8.864 1.919 1.00 0.84 H new ATOM 0 HG21 THR A 22 1.156 -6.762 2.300 1.00 0.81 H new ATOM 0 HG22 THR A 22 2.207 -5.378 2.680 1.00 0.81 H new ATOM 0 HG23 THR A 22 2.194 -6.059 1.036 1.00 0.81 H new