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 2.321 4.977 -1.396 1.00 0.00 N ATOM 89 CA CYS A 8 1.263 5.880 -1.813 1.00 0.00 C ATOM 90 C CYS A 8 1.550 7.252 -1.219 1.00 0.00 C ATOM 91 O CYS A 8 2.174 7.355 -0.163 1.00 0.00 O ATOM 92 CB CYS A 8 -0.112 5.367 -1.356 1.00 0.00 C ATOM 93 SG CYS A 8 -1.401 6.341 -2.175 1.00 0.00 S ATOM 0 HA CYS A 8 1.238 5.941 -2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.222 4.311 -1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.206 5.452 -0.273 1.00 0.00 H new ATOM 98 N GLY A 9 1.133 8.307 -1.902 1.00 0.00 N ATOM 99 CA GLY A 9 1.406 9.651 -1.412 1.00 0.00 C ATOM 100 C GLY A 9 0.815 9.856 -0.023 1.00 0.00 C ATOM 101 O GLY A 9 1.445 10.464 0.842 1.00 0.00 O ATOM 0 H GLY A 9 0.615 8.263 -2.779 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.483 9.819 -1.382 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.988 10.385 -2.101 1.00 0.00 H new ATOM 105 N GLY A 10 -0.394 9.352 0.189 1.00 0.00 N ATOM 106 CA GLY A 10 -1.046 9.496 1.483 1.00 0.00 C ATOM 107 C GLY A 10 -0.379 8.638 2.561 1.00 0.00 C ATOM 108 O GLY A 10 -0.196 9.087 3.692 1.00 0.00 O ATOM 0 H GLY A 10 -0.937 8.846 -0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.022 10.543 1.786 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.095 9.214 1.393 1.00 0.00 H new ATOM 112 N VAL A 11 -0.037 7.397 2.212 1.00 0.00 N ATOM 113 CA VAL A 11 0.582 6.491 3.180 1.00 0.00 C ATOM 114 C VAL A 11 1.473 5.450 2.518 1.00 0.00 C ATOM 115 O VAL A 11 1.282 5.103 1.356 1.00 0.00 O ATOM 116 CB VAL A 11 -0.501 5.710 3.919 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.014 6.502 5.118 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.662 5.442 2.961 1.00 0.00 C ATOM 0 H VAL A 11 -0.175 7.001 1.282 1.00 0.00 H new ATOM 0 HA VAL A 11 1.176 7.117 3.845 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.077 4.771 4.276 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.785 5.927 5.631 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.190 6.697 5.805 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.434 7.448 4.776 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.441 4.884 3.481 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.068 6.390 2.608 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.305 4.861 2.111 1.00 0.00 H new ATOM 128 N PRO A 12 2.377 4.866 3.262 1.00 0.00 N ATOM 129 CA PRO A 12 3.209 3.766 2.745 1.00 0.00 C ATOM 130 C PRO A 12 2.377 2.497 2.853 1.00 0.00 C ATOM 131 O PRO A 12 1.882 2.172 3.932 1.00 0.00 O ATOM 132 CB PRO A 12 4.405 3.747 3.691 1.00 0.00 C ATOM 133 CG PRO A 12 3.864 4.237 4.994 1.00 0.00 C ATOM 134 CD PRO A 12 2.701 5.179 4.662 1.00 0.00 C ATOM 0 HA PRO A 12 3.534 3.865 1.709 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.819 2.743 3.786 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.207 4.390 3.328 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.524 3.404 5.609 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.635 4.759 5.561 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.848 5.006 5.317 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.987 6.224 4.781 1.00 0.00 H new ATOM 142 N CYS A 13 2.171 1.818 1.744 1.00 0.00 N ATOM 143 CA CYS A 13 1.324 0.628 1.766 1.00 0.00 C ATOM 144 C CYS A 13 1.934 -0.514 0.955 1.00 0.00 C ATOM 145 O CYS A 13 2.222 -0.367 -0.228 1.00 0.00 O ATOM 146 CB CYS A 13 -0.051 1.007 1.205 1.00 0.00 C ATOM 147 SG CYS A 13 -1.212 -0.351 1.485 1.00 0.00 S ATOM 0 H CYS A 13 2.564 2.056 0.833 1.00 0.00 H new ATOM 0 HA CYS A 13 1.232 0.274 2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.414 1.915 1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.026 1.220 0.139 1.00 0.00 H new ATOM 152 N LYS A 14 2.121 -1.663 1.594 1.00 0.00 N ATOM 153 CA LYS A 14 2.700 -2.809 0.905 1.00 0.00 C ATOM 154 C LYS A 14 1.856 -3.189 -0.307 1.00 0.00 C ATOM 155 O LYS A 14 2.381 -3.384 -1.402 1.00 0.00 O ATOM 156 CB LYS A 14 2.786 -3.999 1.863 1.00 0.00 C ATOM 157 CG LYS A 14 3.407 -5.194 1.139 1.00 0.00 C ATOM 158 CD LYS A 14 3.521 -6.373 2.106 1.00 0.00 C ATOM 159 CE LYS A 14 4.137 -7.570 1.380 1.00 0.00 C ATOM 160 NZ LYS A 14 4.258 -8.716 2.325 1.00 0.00 N ATOM 0 H LYS A 14 1.884 -1.825 2.573 1.00 0.00 H new ATOM 0 HA LYS A 14 3.700 -2.540 0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.387 -3.736 2.734 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.792 -4.258 2.228 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.794 -5.471 0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.392 -4.928 0.755 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.137 -6.097 2.962 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.537 -6.636 2.493 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.517 -7.851 0.529 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.118 -7.304 0.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.677 -9.530 1.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.866 -8.445 3.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.315 -8.974 2.680 1.00 0.00 H new ATOM 174 N PHE A 15 0.547 -3.280 -0.109 1.00 0.00 N ATOM 175 CA PHE A 15 -0.352 -3.621 -1.203 1.00 0.00 C ATOM 176 C PHE A 15 -1.805 -3.428 -0.786 1.00 0.00 C ATOM 177 O PHE A 15 -2.221 -3.882 0.281 1.00 0.00 O ATOM 178 CB PHE A 15 -0.123 -5.067 -1.641 1.00 0.00 C ATOM 179 CG PHE A 15 -1.111 -5.425 -2.726 1.00 0.00 C ATOM 180 CD1 PHE A 15 -0.893 -4.988 -4.037 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.245 -6.189 -2.422 1.00 0.00 C ATOM 182 CE1 PHE A 15 -1.807 -5.314 -5.045 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.158 -6.517 -3.430 1.00 0.00 C ATOM 184 CZ PHE A 15 -2.940 -6.077 -4.743 1.00 0.00 C ATOM 0 H PHE A 15 0.088 -3.124 0.789 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.140 -2.957 -2.041 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.896 -5.191 -2.007 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.240 -5.739 -0.791 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.019 -4.399 -4.271 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.414 -6.525 -1.410 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.638 -4.976 -6.057 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.031 -7.109 -3.197 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.646 -6.327 -5.521 1.00 0.00 H new ATOM 194 N GLY A 16 -2.575 -2.752 -1.632 1.00 0.00 N ATOM 195 CA GLY A 16 -3.981 -2.506 -1.336 1.00 0.00 C ATOM 196 C GLY A 16 -4.507 -1.324 -2.141 1.00 0.00 C ATOM 197 O GLY A 16 -3.876 -0.888 -3.104 1.00 0.00 O ATOM 0 H GLY A 16 -2.253 -2.368 -2.520 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.566 -3.397 -1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.104 -2.309 -0.271 1.00 0.00 H new ATOM 201 N CYS A 17 -5.661 -0.807 -1.737 1.00 0.00 N ATOM 202 CA CYS A 17 -6.256 0.330 -2.427 1.00 0.00 C ATOM 203 C CYS A 17 -5.918 1.617 -1.686 1.00 0.00 C ATOM 204 O CYS A 17 -6.134 1.718 -0.480 1.00 0.00 O ATOM 205 CB CYS A 17 -7.776 0.165 -2.485 1.00 0.00 C ATOM 206 SG CYS A 17 -8.188 -1.378 -3.335 1.00 0.00 S ATOM 0 H CYS A 17 -6.199 -1.153 -0.943 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.857 0.377 -3.440 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.190 0.158 -1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.224 1.010 -3.007 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.480 -1.517 -3.381 1.00 0.00 H new ATOM 211 N CYS A 18 -5.383 2.600 -2.401 1.00 0.00 N ATOM 212 CA CYS A 18 -5.025 3.863 -1.770 1.00 0.00 C ATOM 213 C CYS A 18 -6.037 4.946 -2.132 1.00 0.00 C ATOM 214 O CYS A 18 -6.069 5.427 -3.265 1.00 0.00 O ATOM 215 CB CYS A 18 -3.626 4.293 -2.216 1.00 0.00 C ATOM 216 SG CYS A 18 -3.123 5.765 -1.291 1.00 0.00 S ATOM 0 H CYS A 18 -5.190 2.549 -3.401 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.031 3.724 -0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.915 3.484 -2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.622 4.504 -3.285 1.00 0.00 H new ATOM 221 N ARG A 19 -6.856 5.325 -1.159 1.00 0.00 N ATOM 222 CA ARG A 19 -7.867 6.355 -1.370 1.00 0.00 C ATOM 223 C ARG A 19 -7.968 7.252 -0.142 1.00 0.00 C ATOM 224 O ARG A 19 -7.674 6.824 0.972 1.00 0.00 O ATOM 225 CB ARG A 19 -9.226 5.709 -1.645 1.00 0.00 C ATOM 226 CG ARG A 19 -9.152 4.885 -2.933 1.00 0.00 C ATOM 227 CD ARG A 19 -10.481 4.161 -3.148 1.00 0.00 C ATOM 228 NE ARG A 19 -11.549 5.126 -3.393 1.00 0.00 N ATOM 229 CZ ARG A 19 -12.828 4.753 -3.469 1.00 0.00 C ATOM 230 NH1 ARG A 19 -13.170 3.497 -3.326 1.00 0.00 N ATOM 231 NH2 ARG A 19 -13.750 5.650 -3.691 1.00 0.00 N ATOM 0 H ARG A 19 -6.841 4.935 -0.216 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.575 6.958 -2.230 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.512 5.071 -0.809 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.993 6.478 -1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.937 5.534 -3.782 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.338 4.163 -2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.398 3.477 -3.993 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.720 3.558 -2.272 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.311 6.111 -3.509 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.455 2.790 -3.154 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.151 3.226 -3.386 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.491 6.630 -3.805 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.729 5.371 -3.750 1.00 0.00 H new ATOM 245 N GLU A 20 -8.389 8.495 -0.344 1.00 0.00 N ATOM 246 CA GLU A 20 -8.528 9.431 0.767 1.00 0.00 C ATOM 247 C GLU A 20 -7.237 9.492 1.583 1.00 0.00 C ATOM 248 O GLU A 20 -7.269 9.575 2.812 1.00 0.00 O ATOM 249 CB GLU A 20 -9.688 9.000 1.665 1.00 0.00 C ATOM 250 CG GLU A 20 -11.011 9.211 0.925 1.00 0.00 C ATOM 251 CD GLU A 20 -12.159 8.593 1.716 1.00 0.00 C ATOM 252 OE1 GLU A 20 -11.882 7.807 2.608 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.297 8.914 1.420 1.00 0.00 O ATOM 0 H GLU A 20 -8.638 8.876 -1.257 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.731 10.423 0.363 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.577 7.952 1.942 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.680 9.577 2.590 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.190 10.277 0.782 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.958 8.760 -0.066 1.00 0.00 H new ATOM 260 N ASP A 21 -6.111 9.458 0.884 1.00 0.00 N ATOM 261 CA ASP A 21 -4.800 9.518 1.528 1.00 0.00 C ATOM 262 C ASP A 21 -4.612 8.380 2.534 1.00 0.00 C ATOM 263 O ASP A 21 -3.819 8.497 3.469 1.00 0.00 O ATOM 264 CB ASP A 21 -4.633 10.860 2.243 1.00 0.00 C ATOM 265 CG ASP A 21 -4.517 11.985 1.220 1.00 0.00 C ATOM 266 OD1 ASP A 21 -4.291 11.684 0.061 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.657 13.133 1.613 1.00 0.00 O ATOM 0 H ASP A 21 -6.076 9.389 -0.133 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.044 9.413 0.750 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.485 11.040 2.899 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.744 10.837 2.873 1.00 0.00 H new ATOM 272 N ARG A 22 -5.327 7.280 2.331 1.00 0.00 N ATOM 273 CA ARG A 22 -5.211 6.127 3.220 1.00 0.00 C ATOM 274 C ARG A 22 -5.229 4.833 2.411 1.00 0.00 C ATOM 275 O ARG A 22 -5.890 4.751 1.378 1.00 0.00 O ATOM 276 CB ARG A 22 -6.353 6.125 4.238 1.00 0.00 C ATOM 277 CG ARG A 22 -6.218 7.343 5.155 1.00 0.00 C ATOM 278 CD ARG A 22 -7.449 7.448 6.056 1.00 0.00 C ATOM 279 NE ARG A 22 -8.632 7.749 5.257 1.00 0.00 N ATOM 280 CZ ARG A 22 -9.849 7.817 5.801 1.00 0.00 C ATOM 281 NH1 ARG A 22 -10.023 7.618 7.084 1.00 0.00 N ATOM 282 NH2 ARG A 22 -10.878 8.086 5.045 1.00 0.00 N ATOM 0 H ARG A 22 -5.989 7.161 1.565 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.264 6.195 3.755 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.314 6.148 3.724 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.329 5.208 4.827 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.317 7.255 5.762 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.113 8.249 4.559 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.594 6.513 6.597 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.297 8.227 6.803 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.526 7.912 4.256 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.223 7.408 7.681 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.959 7.673 7.486 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.749 8.243 4.045 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.811 8.140 5.454 1.00 0.00 H new ATOM 296 N CYS A 23 -4.505 3.822 2.884 1.00 0.00 N ATOM 297 CA CYS A 23 -4.460 2.546 2.178 1.00 0.00 C ATOM 298 C CYS A 23 -5.265 1.482 2.918 1.00 0.00 C ATOM 299 O CYS A 23 -5.041 1.225 4.100 1.00 0.00 O ATOM 300 CB CYS A 23 -3.013 2.065 2.016 1.00 0.00 C ATOM 301 SG CYS A 23 -3.031 0.467 1.156 1.00 0.00 S ATOM 0 H CYS A 23 -3.950 3.860 3.739 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.900 2.702 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.433 2.794 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.535 1.965 2.991 1.00 0.00 H new ATOM 306 N ARG A 24 -6.201 0.863 2.204 1.00 0.00 N ATOM 307 CA ARG A 24 -7.038 -0.177 2.788 1.00 0.00 C ATOM 308 C ARG A 24 -6.789 -1.511 2.095 1.00 0.00 C ATOM 309 O ARG A 24 -6.738 -1.582 0.866 1.00 0.00 O ATOM 310 CB ARG A 24 -8.516 0.178 2.633 1.00 0.00 C ATOM 311 CG ARG A 24 -9.356 -0.821 3.422 1.00 0.00 C ATOM 312 CD ARG A 24 -10.833 -0.579 3.131 1.00 0.00 C ATOM 313 NE ARG A 24 -11.648 -1.371 4.038 1.00 0.00 N ATOM 314 CZ ARG A 24 -12.982 -1.356 3.985 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.609 -0.615 3.107 1.00 0.00 N ATOM 316 NH2 ARG A 24 -13.667 -2.089 4.819 1.00 0.00 N ATOM 0 H ARG A 24 -6.398 1.064 1.223 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.784 -0.255 3.845 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.699 1.190 2.993 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.799 0.158 1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.082 -1.840 3.149 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.162 -0.714 4.489 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.067 0.479 3.246 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.058 -0.845 2.098 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.187 -1.955 4.735 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.078 -0.040 2.453 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.629 -0.613 3.077 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.183 -2.668 5.505 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.686 -2.083 4.785 1.00 0.00 H new