USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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= -0.537! USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.788 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 61:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 3.690 6.115 -3.628 1.00 0.00 N ATOM 77 CA CYS A 7 2.888 4.861 -3.712 1.00 0.00 C ATOM 78 C CYS A 7 1.894 4.943 -4.874 1.00 0.00 C ATOM 79 O CYS A 7 1.593 6.009 -5.373 1.00 0.00 O ATOM 80 CB CYS A 7 2.146 4.777 -2.378 1.00 0.00 C ATOM 81 SG CYS A 7 3.330 4.510 -1.031 1.00 0.00 S ATOM 0 HA CYS A 7 3.511 3.984 -3.890 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.586 5.696 -2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.422 3.962 -2.405 1.00 0.00 H new ATOM 86 N ALA A 8 1.385 3.822 -5.310 1.00 0.00 N ATOM 87 CA ALA A 8 0.413 3.836 -6.442 1.00 0.00 C ATOM 88 C ALA A 8 -0.926 4.422 -5.985 1.00 0.00 C ATOM 89 O ALA A 8 -1.046 4.956 -4.901 1.00 0.00 O ATOM 90 CB ALA A 8 0.247 2.371 -6.845 1.00 0.00 C ATOM 0 H ALA A 8 1.599 2.899 -4.932 1.00 0.00 H new ATOM 0 HA ALA A 8 0.760 4.449 -7.273 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.456 2.299 -7.675 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.212 1.966 -7.150 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.134 1.801 -5.997 1.00 0.00 H new ATOM 96 N THR A 9 -1.931 4.329 -6.811 1.00 0.00 N ATOM 97 CA THR A 9 -3.267 4.883 -6.436 1.00 0.00 C ATOM 98 C THR A 9 -3.590 4.574 -4.969 1.00 0.00 C ATOM 99 O THR A 9 -3.210 5.306 -4.076 1.00 0.00 O ATOM 100 CB THR A 9 -4.274 4.197 -7.371 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.559 4.207 -6.766 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.852 2.750 -7.641 1.00 0.00 C ATOM 0 H THR A 9 -1.887 3.893 -7.732 1.00 0.00 H new ATOM 0 HA THR A 9 -3.297 5.968 -6.539 1.00 0.00 H new ATOM 0 HB THR A 9 -4.303 4.738 -8.317 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.204 3.771 -7.361 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.576 2.278 -8.305 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.868 2.739 -8.110 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.811 2.201 -6.700 1.00 0.00 H new ATOM 110 N GLY A 10 -4.298 3.507 -4.708 1.00 0.00 N ATOM 111 CA GLY A 10 -4.651 3.173 -3.298 1.00 0.00 C ATOM 112 C GLY A 10 -3.585 2.253 -2.695 1.00 0.00 C ATOM 113 O GLY A 10 -3.891 1.197 -2.183 1.00 0.00 O ATOM 0 H GLY A 10 -4.646 2.854 -5.409 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.731 4.086 -2.708 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.625 2.686 -3.264 1.00 0.00 H new ATOM 117 N PHE A 11 -2.343 2.652 -2.743 1.00 0.00 N ATOM 118 CA PHE A 11 -1.257 1.831 -2.184 1.00 0.00 C ATOM 119 C PHE A 11 -0.915 2.354 -0.781 1.00 0.00 C ATOM 120 O PHE A 11 -0.549 3.501 -0.614 1.00 0.00 O ATOM 121 CB PHE A 11 -0.114 2.111 -3.147 1.00 0.00 C ATOM 122 CG PHE A 11 0.082 0.974 -4.135 1.00 0.00 C ATOM 123 CD1 PHE A 11 -0.962 0.585 -4.987 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.323 0.332 -4.227 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.761 -0.442 -5.920 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.522 -0.689 -5.162 1.00 0.00 C ATOM 127 CZ PHE A 11 0.481 -1.077 -6.009 1.00 0.00 C ATOM 0 H PHE A 11 -2.040 3.533 -3.157 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.489 0.770 -2.086 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.314 3.034 -3.690 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.806 2.266 -2.584 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.921 1.077 -4.924 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.130 0.627 -3.573 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.568 -0.743 -6.572 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.482 -1.178 -5.229 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.635 -1.866 -6.731 1.00 0.00 H new ATOM 137 N MET A 12 -1.047 1.539 0.228 1.00 0.00 N ATOM 138 CA MET A 12 -0.746 2.012 1.610 1.00 0.00 C ATOM 139 C MET A 12 0.656 1.571 2.040 1.00 0.00 C ATOM 140 O MET A 12 0.968 0.398 2.074 1.00 0.00 O ATOM 141 CB MET A 12 -1.807 1.354 2.492 1.00 0.00 C ATOM 142 CG MET A 12 -1.658 1.854 3.930 1.00 0.00 C ATOM 143 SD MET A 12 -3.252 2.477 4.521 1.00 0.00 S ATOM 144 CE MET A 12 -3.047 2.017 6.259 1.00 0.00 C ATOM 0 H MET A 12 -1.350 0.568 0.157 1.00 0.00 H new ATOM 0 HA MET A 12 -0.767 3.099 1.682 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.803 1.587 2.116 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.700 0.270 2.460 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.310 1.046 4.573 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.907 2.643 3.976 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.932 2.314 6.821 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.913 0.938 6.336 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.172 2.521 6.668 1.00 0.00 H new ATOM 154 N ARG A 13 1.501 2.510 2.374 1.00 0.00 N ATOM 155 CA ARG A 13 2.883 2.157 2.807 1.00 0.00 C ATOM 156 C ARG A 13 2.845 1.000 3.810 1.00 0.00 C ATOM 157 O ARG A 13 2.210 1.081 4.843 1.00 0.00 O ATOM 158 CB ARG A 13 3.422 3.425 3.471 1.00 0.00 C ATOM 159 CG ARG A 13 4.938 3.492 3.289 1.00 0.00 C ATOM 160 CD ARG A 13 5.260 3.894 1.850 1.00 0.00 C ATOM 161 NE ARG A 13 5.907 5.230 1.959 1.00 0.00 N ATOM 162 CZ ARG A 13 7.092 5.342 2.497 1.00 0.00 C ATOM 163 NH1 ARG A 13 7.746 4.275 2.872 1.00 0.00 N ATOM 164 NH2 ARG A 13 7.625 6.523 2.658 1.00 0.00 N ATOM 0 H ARG A 13 1.292 3.508 2.365 1.00 0.00 H new ATOM 0 HA ARG A 13 3.508 1.833 1.975 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.953 4.306 3.032 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.172 3.427 4.532 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.367 4.213 3.984 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.386 2.525 3.517 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.925 3.171 1.378 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.357 3.941 1.242 1.00 0.00 H new ATOM 0 HE ARG A 13 5.424 6.059 1.613 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.331 3.352 2.745 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.671 4.365 3.292 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.116 7.357 2.364 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.550 6.612 3.078 1.00 0.00 H new ATOM 178 N THR A 14 3.521 -0.075 3.513 1.00 0.00 N ATOM 179 CA THR A 14 3.525 -1.236 4.448 1.00 0.00 C ATOM 180 C THR A 14 4.695 -1.120 5.430 1.00 0.00 C ATOM 181 O THR A 14 5.743 -0.600 5.103 1.00 0.00 O ATOM 182 CB THR A 14 3.692 -2.469 3.556 1.00 0.00 C ATOM 183 OG1 THR A 14 4.059 -2.060 2.245 1.00 0.00 O ATOM 184 CG2 THR A 14 2.374 -3.242 3.502 1.00 0.00 C ATOM 0 H THR A 14 4.071 -0.200 2.663 1.00 0.00 H new ATOM 0 HA THR A 14 2.614 -1.288 5.044 1.00 0.00 H new ATOM 0 HB THR A 14 4.471 -3.111 3.966 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.167 -2.849 1.674 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.493 -4.120 2.867 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.095 -3.557 4.508 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.593 -2.601 3.093 1.00 0.00 H new ATOM 192 N ALA A 15 4.518 -1.600 6.631 1.00 0.00 N ATOM 193 CA ALA A 15 5.615 -1.519 7.641 1.00 0.00 C ATOM 194 C ALA A 15 6.953 -1.909 7.010 1.00 0.00 C ATOM 195 O ALA A 15 8.003 -1.469 7.435 1.00 0.00 O ATOM 196 CB ALA A 15 5.227 -2.523 8.727 1.00 0.00 C ATOM 0 H ALA A 15 3.661 -2.045 6.958 1.00 0.00 H new ATOM 0 HA ALA A 15 5.734 -0.510 8.036 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.986 -2.524 9.510 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.265 -2.242 9.155 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.154 -3.520 8.292 1.00 0.00 H new ATOM 202 N ASP A 16 6.926 -2.733 5.999 1.00 0.00 N ATOM 203 CA ASP A 16 8.198 -3.148 5.345 1.00 0.00 C ATOM 204 C ASP A 16 8.810 -1.967 4.588 1.00 0.00 C ATOM 205 O ASP A 16 9.907 -2.046 4.074 1.00 0.00 O ATOM 206 CB ASP A 16 7.801 -4.261 4.376 1.00 0.00 C ATOM 207 CG ASP A 16 9.020 -5.134 4.075 1.00 0.00 C ATOM 208 OD1 ASP A 16 9.946 -5.119 4.870 1.00 0.00 O ATOM 209 OD2 ASP A 16 9.008 -5.803 3.055 1.00 0.00 O ATOM 0 H ASP A 16 6.079 -3.136 5.598 1.00 0.00 H new ATOM 0 HA ASP A 16 8.944 -3.484 6.065 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.004 -4.867 4.808 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.411 -3.832 3.453 1.00 0.00 H new ATOM 214 N GLY A 17 8.105 -0.871 4.515 1.00 0.00 N ATOM 215 CA GLY A 17 8.645 0.315 3.794 1.00 0.00 C ATOM 216 C GLY A 17 8.316 0.198 2.305 1.00 0.00 C ATOM 217 O GLY A 17 9.139 0.470 1.454 1.00 0.00 O ATOM 0 H GLY A 17 7.179 -0.746 4.924 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.214 1.229 4.202 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.724 0.380 3.935 1.00 0.00 H new ATOM 221 N ARG A 18 7.118 -0.206 1.983 1.00 0.00 N ATOM 222 CA ARG A 18 6.738 -0.338 0.546 1.00 0.00 C ATOM 223 C ARG A 18 5.286 0.096 0.336 1.00 0.00 C ATOM 224 O ARG A 18 4.509 0.177 1.265 1.00 0.00 O ATOM 225 CB ARG A 18 6.900 -1.824 0.225 1.00 0.00 C ATOM 226 CG ARG A 18 8.377 -2.137 -0.022 1.00 0.00 C ATOM 227 CD ARG A 18 8.746 -1.761 -1.459 1.00 0.00 C ATOM 228 NE ARG A 18 9.771 -2.761 -1.866 1.00 0.00 N ATOM 229 CZ ARG A 18 9.405 -3.893 -2.401 1.00 0.00 C ATOM 230 NH1 ARG A 18 8.148 -4.246 -2.388 1.00 0.00 N ATOM 231 NH2 ARG A 18 10.295 -4.674 -2.949 1.00 0.00 N ATOM 0 H ARG A 18 6.386 -0.450 2.650 1.00 0.00 H new ATOM 0 HA ARG A 18 7.354 0.290 -0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.523 -2.428 1.050 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.311 -2.083 -0.655 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.999 -1.583 0.681 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.568 -3.196 0.148 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.875 -1.799 -2.113 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.141 -0.746 -1.513 1.00 0.00 H new ATOM 0 HE ARG A 18 10.761 -2.561 -1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.452 -3.636 -1.959 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.863 -5.131 -2.807 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.277 -4.399 -2.959 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.008 -5.559 -3.367 1.00 0.00 H new ATOM 245 N CYS A 19 4.918 0.372 -0.883 1.00 0.00 N ATOM 246 CA CYS A 19 3.525 0.800 -1.171 1.00 0.00 C ATOM 247 C CYS A 19 2.683 -0.409 -1.596 1.00 0.00 C ATOM 248 O CYS A 19 2.968 -1.058 -2.583 1.00 0.00 O ATOM 249 CB CYS A 19 3.682 1.787 -2.322 1.00 0.00 C ATOM 250 SG CYS A 19 4.675 3.200 -1.775 1.00 0.00 S ATOM 0 H CYS A 19 5.529 0.318 -1.698 1.00 0.00 H new ATOM 0 HA CYS A 19 3.021 1.240 -0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.161 1.299 -3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.703 2.126 -2.660 1.00 0.00 H new ATOM 255 N LYS A 20 1.647 -0.714 -0.863 1.00 0.00 N ATOM 256 CA LYS A 20 0.790 -1.880 -1.234 1.00 0.00 C ATOM 257 C LYS A 20 -0.660 -1.428 -1.430 1.00 0.00 C ATOM 258 O LYS A 20 -1.209 -0.737 -0.600 1.00 0.00 O ATOM 259 CB LYS A 20 0.893 -2.844 -0.051 1.00 0.00 C ATOM 260 CG LYS A 20 0.975 -4.280 -0.570 1.00 0.00 C ATOM 261 CD LYS A 20 2.104 -5.020 0.150 1.00 0.00 C ATOM 262 CE LYS A 20 2.668 -6.109 -0.766 1.00 0.00 C ATOM 263 NZ LYS A 20 3.482 -6.980 0.127 1.00 0.00 N ATOM 0 H LYS A 20 1.356 -0.209 -0.026 1.00 0.00 H new ATOM 0 HA LYS A 20 1.109 -2.345 -2.167 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.774 -2.611 0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.027 -2.730 0.601 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.027 -4.792 -0.405 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.154 -4.280 -1.645 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.892 -4.320 0.428 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.731 -5.464 1.073 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.869 -6.673 -1.247 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.277 -5.679 -1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.902 -7.752 -0.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.239 -6.417 0.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.874 -7.380 0.870 1.00 0.00 H new ATOM 277 N PRO A 21 -1.234 -1.839 -2.527 1.00 0.00 N ATOM 278 CA PRO A 21 -2.633 -1.469 -2.831 1.00 0.00 C ATOM 279 C PRO A 21 -3.621 -2.202 -1.929 1.00 0.00 C ATOM 280 O PRO A 21 -3.546 -3.398 -1.728 1.00 0.00 O ATOM 281 CB PRO A 21 -2.806 -1.836 -4.298 1.00 0.00 C ATOM 282 CG PRO A 21 -1.740 -2.847 -4.591 1.00 0.00 C ATOM 283 CD PRO A 21 -0.644 -2.685 -3.565 1.00 0.00 C ATOM 0 HA PRO A 21 -2.834 -0.413 -2.650 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.798 -2.248 -4.484 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.700 -0.959 -4.936 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.151 -3.856 -4.552 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.344 -2.702 -5.596 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.333 -3.649 -3.162 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.241 -2.220 -4.000 1.00 0.00 H new ATOM 291 N THR A 22 -4.547 -1.467 -1.380 1.00 0.00 N ATOM 292 CA THR A 22 -5.563 -2.065 -0.473 1.00 0.00 C ATOM 293 C THR A 22 -6.496 -2.989 -1.258 1.00 0.00 C ATOM 294 O THR A 22 -7.501 -2.566 -1.792 1.00 0.00 O ATOM 295 CB THR A 22 -6.334 -0.866 0.083 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.216 -0.373 -0.917 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.351 0.239 0.485 1.00 0.00 C ATOM 0 H THR A 22 -4.643 -0.462 -1.524 1.00 0.00 H new ATOM 0 HA THR A 22 -5.116 -2.669 0.316 1.00 0.00 H new ATOM 0 HB THR A 22 -6.905 -1.175 0.958 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.856 -1.073 -1.163 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.904 1.091 0.880 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.671 -0.139 1.249 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.778 0.552 -0.388 1.00 0.00 H new