USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N CYS A 8 1.946 4.893 -1.317 1.00 0.00 N ATOM 89 CA CYS A 8 0.950 5.909 -1.628 1.00 0.00 C ATOM 90 C CYS A 8 1.350 7.225 -0.967 1.00 0.00 C ATOM 91 O CYS A 8 1.906 7.230 0.131 1.00 0.00 O ATOM 92 CB CYS A 8 -0.442 5.466 -1.158 1.00 0.00 C ATOM 93 SG CYS A 8 -1.694 6.504 -1.956 1.00 0.00 S ATOM 0 HA CYS A 8 0.906 6.049 -2.708 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.607 4.418 -1.408 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.518 5.551 -0.074 1.00 0.00 H new ATOM 98 N GLY A 9 1.094 8.336 -1.649 1.00 0.00 N ATOM 99 CA GLY A 9 1.470 9.645 -1.121 1.00 0.00 C ATOM 100 C GLY A 9 0.810 9.918 0.227 1.00 0.00 C ATOM 101 O GLY A 9 1.435 10.483 1.124 1.00 0.00 O ATOM 0 H GLY A 9 0.633 8.359 -2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.553 9.697 -1.013 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.183 10.420 -1.831 1.00 0.00 H new ATOM 105 N GLY A 10 -0.446 9.519 0.370 1.00 0.00 N ATOM 106 CA GLY A 10 -1.158 9.738 1.622 1.00 0.00 C ATOM 107 C GLY A 10 -0.604 8.842 2.729 1.00 0.00 C ATOM 108 O GLY A 10 -0.476 9.268 3.877 1.00 0.00 O ATOM 0 H GLY A 10 -0.988 9.048 -0.355 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.070 10.784 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.220 9.535 1.481 1.00 0.00 H new ATOM 112 N VAL A 11 -0.284 7.602 2.377 1.00 0.00 N ATOM 113 CA VAL A 11 0.252 6.654 3.352 1.00 0.00 C ATOM 114 C VAL A 11 1.172 5.632 2.690 1.00 0.00 C ATOM 115 O VAL A 11 0.978 5.270 1.531 1.00 0.00 O ATOM 116 CB VAL A 11 -0.895 5.871 3.994 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.341 6.544 5.288 1.00 0.00 C ATOM 118 CG2 VAL A 11 -2.077 5.816 3.025 1.00 0.00 C ATOM 0 H VAL A 11 -0.384 7.230 1.433 1.00 0.00 H new ATOM 0 HA VAL A 11 0.809 7.231 4.090 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.548 4.863 4.219 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.157 5.974 5.732 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.504 6.582 5.985 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.681 7.557 5.073 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.895 5.258 3.481 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.410 6.829 2.799 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.770 5.321 2.104 1.00 0.00 H new ATOM 128 N PRO A 12 2.123 5.094 3.407 1.00 0.00 N ATOM 129 CA PRO A 12 2.980 4.037 2.845 1.00 0.00 C ATOM 130 C PRO A 12 2.220 2.725 2.944 1.00 0.00 C ATOM 131 O PRO A 12 1.794 2.330 4.029 1.00 0.00 O ATOM 132 CB PRO A 12 4.209 4.055 3.748 1.00 0.00 C ATOM 133 CG PRO A 12 3.703 4.526 5.075 1.00 0.00 C ATOM 134 CD PRO A 12 2.486 5.415 4.794 1.00 0.00 C ATOM 0 HA PRO A 12 3.258 4.172 1.800 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.658 3.065 3.825 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.977 4.723 3.358 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.427 3.681 5.706 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.474 5.083 5.607 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.667 5.200 5.481 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.729 6.471 4.909 1.00 0.00 H new ATOM 142 N CYS A 13 2.014 2.075 1.818 1.00 0.00 N ATOM 143 CA CYS A 13 1.253 0.836 1.817 1.00 0.00 C ATOM 144 C CYS A 13 1.841 -0.155 0.817 1.00 0.00 C ATOM 145 O CYS A 13 1.763 0.057 -0.390 1.00 0.00 O ATOM 146 CB CYS A 13 -0.197 1.165 1.456 1.00 0.00 C ATOM 147 SG CYS A 13 -1.248 -0.267 1.785 1.00 0.00 S ATOM 0 H CYS A 13 2.355 2.374 0.904 1.00 0.00 H new ATOM 0 HA CYS A 13 1.296 0.374 2.803 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.541 2.021 2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.265 1.444 0.405 1.00 0.00 H new ATOM 152 N LYS A 14 2.427 -1.235 1.329 1.00 0.00 N ATOM 153 CA LYS A 14 3.047 -2.242 0.471 1.00 0.00 C ATOM 154 C LYS A 14 2.054 -2.813 -0.533 1.00 0.00 C ATOM 155 O LYS A 14 2.376 -2.941 -1.714 1.00 0.00 O ATOM 156 CB LYS A 14 3.607 -3.378 1.333 1.00 0.00 C ATOM 157 CG LYS A 14 4.254 -4.434 0.433 1.00 0.00 C ATOM 158 CD LYS A 14 4.845 -5.552 1.296 1.00 0.00 C ATOM 159 CE LYS A 14 5.471 -6.617 0.393 1.00 0.00 C ATOM 160 NZ LYS A 14 6.061 -7.700 1.231 1.00 0.00 N ATOM 0 H LYS A 14 2.486 -1.435 2.328 1.00 0.00 H new ATOM 0 HA LYS A 14 3.851 -1.759 -0.084 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.341 -2.986 2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.809 -3.828 1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.514 -4.844 -0.254 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.036 -3.979 -0.175 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.597 -5.145 1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.067 -5.997 1.916 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.716 -7.031 -0.275 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.241 -6.169 -0.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.486 -8.423 0.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.793 -7.299 1.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.316 -8.135 1.812 1.00 0.00 H new ATOM 174 N PHE A 15 0.856 -3.151 -0.068 1.00 0.00 N ATOM 175 CA PHE A 15 -0.162 -3.703 -0.956 1.00 0.00 C ATOM 176 C PHE A 15 -1.563 -3.397 -0.432 1.00 0.00 C ATOM 177 O PHE A 15 -1.862 -3.629 0.739 1.00 0.00 O ATOM 178 CB PHE A 15 0.024 -5.213 -1.095 1.00 0.00 C ATOM 179 CG PHE A 15 -1.076 -5.776 -1.963 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.005 -5.641 -3.355 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.166 -6.432 -1.378 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.024 -6.161 -4.161 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.185 -6.953 -2.184 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.114 -6.817 -3.576 1.00 0.00 C ATOM 0 H PHE A 15 0.568 -3.054 0.906 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.050 -3.237 -1.935 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.997 -5.432 -1.535 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.005 -5.685 -0.113 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.164 -5.136 -3.806 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.221 -6.536 -0.304 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.970 -6.056 -5.235 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.025 -7.459 -1.733 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.900 -7.218 -4.198 1.00 0.00 H new ATOM 194 N GLY A 16 -2.415 -2.875 -1.310 1.00 0.00 N ATOM 195 CA GLY A 16 -3.784 -2.540 -0.931 1.00 0.00 C ATOM 196 C GLY A 16 -4.337 -1.439 -1.831 1.00 0.00 C ATOM 197 O GLY A 16 -3.710 -1.061 -2.819 1.00 0.00 O ATOM 0 H GLY A 16 -2.183 -2.676 -2.283 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.414 -3.427 -1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.810 -2.214 0.109 1.00 0.00 H new ATOM 201 N CYS A 17 -5.509 -0.923 -1.477 1.00 0.00 N ATOM 202 CA CYS A 17 -6.129 0.141 -2.257 1.00 0.00 C ATOM 203 C CYS A 17 -5.926 1.473 -1.548 1.00 0.00 C ATOM 204 O CYS A 17 -6.248 1.604 -0.369 1.00 0.00 O ATOM 205 CB CYS A 17 -7.629 -0.132 -2.411 1.00 0.00 C ATOM 206 SG CYS A 17 -7.871 -1.741 -3.208 1.00 0.00 S ATOM 0 H CYS A 17 -6.045 -1.221 -0.662 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.668 0.177 -3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.114 -0.121 -1.435 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.093 0.654 -3.006 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.143 -1.974 -3.337 1.00 0.00 H new ATOM 211 N CYS A 18 -5.384 2.460 -2.259 1.00 0.00 N ATOM 212 CA CYS A 18 -5.141 3.763 -1.652 1.00 0.00 C ATOM 213 C CYS A 18 -6.180 4.780 -2.108 1.00 0.00 C ATOM 214 O CYS A 18 -6.284 5.093 -3.295 1.00 0.00 O ATOM 215 CB CYS A 18 -3.740 4.264 -2.008 1.00 0.00 C ATOM 216 SG CYS A 18 -3.450 5.855 -1.191 1.00 0.00 S ATOM 0 H CYS A 18 -5.110 2.384 -3.238 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.218 3.648 -0.571 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.990 3.538 -1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.644 4.374 -3.088 1.00 0.00 H new ATOM 221 N ARG A 19 -6.939 5.296 -1.149 1.00 0.00 N ATOM 222 CA ARG A 19 -7.968 6.287 -1.436 1.00 0.00 C ATOM 223 C ARG A 19 -8.195 7.162 -0.206 1.00 0.00 C ATOM 224 O ARG A 19 -8.105 6.685 0.924 1.00 0.00 O ATOM 225 CB ARG A 19 -9.273 5.590 -1.827 1.00 0.00 C ATOM 226 CG ARG A 19 -10.189 6.582 -2.538 1.00 0.00 C ATOM 227 CD ARG A 19 -9.749 6.709 -3.997 1.00 0.00 C ATOM 228 NE ARG A 19 -10.598 7.661 -4.697 1.00 0.00 N ATOM 229 CZ ARG A 19 -11.778 7.314 -5.214 1.00 0.00 C ATOM 230 NH1 ARG A 19 -12.234 6.093 -5.093 1.00 0.00 N ATOM 231 NH2 ARG A 19 -12.486 8.205 -5.853 1.00 0.00 N ATOM 0 H ARG A 19 -6.861 5.044 -0.164 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.640 6.912 -2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.063 4.742 -2.479 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.767 5.195 -0.939 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.224 6.244 -2.485 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.146 7.554 -2.046 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.710 7.034 -4.044 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.801 5.736 -4.486 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.281 8.625 -4.796 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.685 5.390 -4.598 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.138 5.844 -5.494 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.136 9.158 -5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.389 7.949 -6.252 1.00 0.00 H new ATOM 245 N GLU A 20 -8.477 8.442 -0.423 1.00 0.00 N ATOM 246 CA GLU A 20 -8.699 9.359 0.693 1.00 0.00 C ATOM 247 C GLU A 20 -7.485 9.371 1.618 1.00 0.00 C ATOM 248 O GLU A 20 -7.622 9.457 2.839 1.00 0.00 O ATOM 249 CB GLU A 20 -9.939 8.935 1.485 1.00 0.00 C ATOM 250 CG GLU A 20 -11.156 8.921 0.559 1.00 0.00 C ATOM 251 CD GLU A 20 -11.469 10.337 0.088 1.00 0.00 C ATOM 252 OE1 GLU A 20 -11.043 11.269 0.750 1.00 0.00 O ATOM 253 OE2 GLU A 20 -12.129 10.468 -0.930 1.00 0.00 O ATOM 0 H GLU A 20 -8.557 8.866 -1.347 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.853 10.361 0.291 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.787 7.946 1.918 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.107 9.623 2.314 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.963 8.278 -0.299 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.017 8.504 1.082 1.00 0.00 H new ATOM 260 N ASP A 21 -6.300 9.288 1.022 1.00 0.00 N ATOM 261 CA ASP A 21 -5.053 9.295 1.783 1.00 0.00 C ATOM 262 C ASP A 21 -5.012 8.156 2.799 1.00 0.00 C ATOM 263 O ASP A 21 -4.365 8.268 3.842 1.00 0.00 O ATOM 264 CB ASP A 21 -4.896 10.633 2.507 1.00 0.00 C ATOM 265 CG ASP A 21 -4.639 11.745 1.495 1.00 0.00 C ATOM 266 OD1 ASP A 21 -4.326 11.426 0.359 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.757 12.900 1.869 1.00 0.00 O ATOM 0 H ASP A 21 -6.176 9.215 0.012 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.231 9.154 1.081 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.796 10.853 3.081 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -4.071 10.578 3.217 1.00 0.00 H new ATOM 272 N ARG A 22 -5.685 7.056 2.482 1.00 0.00 N ATOM 273 CA ARG A 22 -5.701 5.897 3.368 1.00 0.00 C ATOM 274 C ARG A 22 -5.543 4.620 2.551 1.00 0.00 C ATOM 275 O ARG A 22 -5.977 4.561 1.402 1.00 0.00 O ATOM 276 CB ARG A 22 -7.017 5.848 4.149 1.00 0.00 C ATOM 277 CG ARG A 22 -7.095 7.045 5.099 1.00 0.00 C ATOM 278 CD ARG A 22 -8.420 7.008 5.861 1.00 0.00 C ATOM 279 NE ARG A 22 -8.512 8.146 6.770 1.00 0.00 N ATOM 280 CZ ARG A 22 -9.589 8.356 7.528 1.00 0.00 C ATOM 281 NH1 ARG A 22 -10.609 7.535 7.489 1.00 0.00 N ATOM 282 NH2 ARG A 22 -9.625 9.392 8.320 1.00 0.00 N ATOM 0 H ARG A 22 -6.224 6.942 1.624 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.873 5.981 4.072 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.861 5.862 3.460 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.082 4.918 4.714 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.260 7.022 5.799 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.013 7.975 4.536 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -9.253 7.027 5.158 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.499 6.077 6.423 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.731 8.799 6.827 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.586 6.722 6.873 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.426 7.708 8.075 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.833 10.034 8.356 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.445 9.560 8.903 1.00 0.00 H new ATOM 296 N CYS A 23 -4.931 3.596 3.143 1.00 0.00 N ATOM 297 CA CYS A 23 -4.743 2.335 2.435 1.00 0.00 C ATOM 298 C CYS A 23 -5.489 1.205 3.133 1.00 0.00 C ATOM 299 O CYS A 23 -5.314 0.970 4.329 1.00 0.00 O ATOM 300 CB CYS A 23 -3.259 1.977 2.325 1.00 0.00 C ATOM 301 SG CYS A 23 -3.122 0.401 1.435 1.00 0.00 S ATOM 0 H CYS A 23 -4.563 3.614 4.094 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.147 2.463 1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.717 2.761 1.796 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.813 1.894 3.316 1.00 0.00 H new ATOM 306 N ARG A 24 -6.326 0.508 2.370 1.00 0.00 N ATOM 307 CA ARG A 24 -7.104 -0.600 2.910 1.00 0.00 C ATOM 308 C ARG A 24 -6.729 -1.902 2.214 1.00 0.00 C ATOM 309 O ARG A 24 -6.598 -1.943 0.990 1.00 0.00 O ATOM 310 CB ARG A 24 -8.597 -0.348 2.703 1.00 0.00 C ATOM 311 CG ARG A 24 -9.395 -1.407 3.454 1.00 0.00 C ATOM 312 CD ARG A 24 -10.880 -1.234 3.145 1.00 0.00 C ATOM 313 NE ARG A 24 -11.664 -2.118 3.989 1.00 0.00 N ATOM 314 CZ ARG A 24 -12.991 -2.198 3.887 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.643 -1.472 3.013 1.00 0.00 N ATOM 316 NH2 ARG A 24 -13.648 -3.009 4.670 1.00 0.00 N ATOM 0 H ARG A 24 -6.482 0.691 1.379 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.886 -0.678 3.975 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.863 0.646 3.061 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.839 -0.379 1.641 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.065 -2.403 3.161 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.222 -1.316 4.526 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.177 -0.199 3.312 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.071 -1.455 2.095 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.185 -2.695 4.681 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.135 -0.835 2.399 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.658 -1.544 2.946 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.146 -3.576 5.354 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.663 -3.076 4.598 1.00 0.00 H new