USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -1.07 (180deg=-1.07) USER MOD Single : A 17 THR OG1 : rot 64:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.645 -0.879 -0.654 1.00 0.00 N ATOM 2 CA GLY A 1 11.138 -0.694 0.693 1.00 0.00 C ATOM 3 C GLY A 1 10.322 -1.487 1.694 1.00 0.00 C ATOM 4 O GLY A 1 10.814 -1.837 2.764 1.00 0.00 O ATOM 0 H2 GLY A 1 11.224 -0.323 -1.315 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.182 -1.003 0.746 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.106 0.364 0.952 1.00 0.00 H new ATOM 8 N PHE A 2 9.070 -1.784 1.338 1.00 0.00 N ATOM 9 CA PHE A 2 8.184 -2.550 2.205 1.00 0.00 C ATOM 10 C PHE A 2 6.934 -2.981 1.433 1.00 0.00 C ATOM 11 O PHE A 2 6.456 -2.248 0.569 1.00 0.00 O ATOM 12 CB PHE A 2 7.771 -1.717 3.425 1.00 0.00 C ATOM 13 CG PHE A 2 7.618 -2.523 4.685 1.00 0.00 C ATOM 14 CD1 PHE A 2 6.471 -3.267 4.914 1.00 0.00 C ATOM 15 CD2 PHE A 2 8.620 -2.533 5.642 1.00 0.00 C ATOM 16 CE1 PHE A 2 6.327 -4.007 6.072 1.00 0.00 C ATOM 17 CE2 PHE A 2 8.482 -3.271 6.803 1.00 0.00 C ATOM 18 CZ PHE A 2 7.333 -4.009 7.018 1.00 0.00 C ATOM 0 H PHE A 2 8.650 -1.503 0.452 1.00 0.00 H new ATOM 0 HA PHE A 2 8.721 -3.435 2.547 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.516 -0.938 3.591 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.828 -1.215 3.209 1.00 0.00 H new ATOM 0 HD1 PHE A 2 5.680 -3.268 4.178 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.519 -1.958 5.479 1.00 0.00 H new ATOM 0 HE1 PHE A 2 5.429 -4.583 6.237 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.271 -3.271 7.541 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.222 -4.586 7.924 1.00 0.00 H new ATOM 28 N CYS A 3 6.391 -4.152 1.745 1.00 0.00 N ATOM 29 CA CYS A 3 5.197 -4.631 1.071 1.00 0.00 C ATOM 30 C CYS A 3 4.116 -4.952 2.090 1.00 0.00 C ATOM 31 O CYS A 3 4.346 -5.704 3.036 1.00 0.00 O ATOM 32 CB CYS A 3 5.517 -5.861 0.219 1.00 0.00 C ATOM 33 SG CYS A 3 6.242 -5.463 -1.407 1.00 0.00 S ATOM 0 H CYS A 3 6.759 -4.783 2.457 1.00 0.00 H new ATOM 0 HA CYS A 3 4.831 -3.846 0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.208 -6.501 0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.602 -6.435 0.068 1.00 0.00 H new ATOM 38 N ARG A 4 2.943 -4.368 1.903 1.00 0.00 N ATOM 39 CA ARG A 4 1.831 -4.584 2.811 1.00 0.00 C ATOM 40 C ARG A 4 0.578 -4.952 2.032 1.00 0.00 C ATOM 41 O ARG A 4 0.249 -4.311 1.032 1.00 0.00 O ATOM 42 CB ARG A 4 1.577 -3.329 3.648 1.00 0.00 C ATOM 43 CG ARG A 4 2.273 -3.342 4.999 1.00 0.00 C ATOM 44 CD ARG A 4 2.333 -1.950 5.606 1.00 0.00 C ATOM 45 NE ARG A 4 3.200 -1.902 6.785 1.00 0.00 N ATOM 46 CZ ARG A 4 4.225 -1.061 6.924 1.00 0.00 C ATOM 47 NH1 ARG A 4 4.503 -0.182 5.964 1.00 0.00 N ATOM 48 NH2 ARG A 4 4.969 -1.094 8.025 1.00 0.00 N ATOM 0 H ARG A 4 2.737 -3.739 1.127 1.00 0.00 H new ATOM 0 HA ARG A 4 2.085 -5.407 3.479 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.910 -2.456 3.087 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.504 -3.218 3.804 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.744 -4.013 5.676 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.283 -3.735 4.886 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.697 -1.244 4.859 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.328 -1.631 5.882 1.00 0.00 H new ATOM 0 HE ARG A 4 3.008 -2.552 7.547 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.931 -0.151 5.120 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.288 0.461 6.072 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.756 -1.763 8.765 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.753 -0.450 8.130 1.00 0.00 H new ATOM 62 N CYS A 5 -0.115 -5.982 2.487 1.00 0.00 N ATOM 63 CA CYS A 5 -1.332 -6.431 1.831 1.00 0.00 C ATOM 64 C CYS A 5 -2.547 -5.767 2.460 1.00 0.00 C ATOM 65 O CYS A 5 -3.004 -6.168 3.529 1.00 0.00 O ATOM 66 CB CYS A 5 -1.456 -7.953 1.910 1.00 0.00 C ATOM 67 SG CYS A 5 -0.325 -8.844 0.791 1.00 0.00 S ATOM 0 H CYS A 5 0.145 -6.525 3.311 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.283 -6.145 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.263 -8.271 2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.482 -8.237 1.676 1.00 0.00 H new ATOM 72 N LEU A 6 -3.057 -4.745 1.794 1.00 0.00 N ATOM 73 CA LEU A 6 -4.216 -4.017 2.278 1.00 0.00 C ATOM 74 C LEU A 6 -5.055 -3.545 1.102 1.00 0.00 C ATOM 75 O LEU A 6 -4.599 -3.569 -0.042 1.00 0.00 O ATOM 76 CB LEU A 6 -3.782 -2.819 3.131 1.00 0.00 C ATOM 77 CG LEU A 6 -2.921 -1.780 2.407 1.00 0.00 C ATOM 78 CD1 LEU A 6 -3.668 -0.462 2.277 1.00 0.00 C ATOM 79 CD2 LEU A 6 -1.605 -1.575 3.140 1.00 0.00 C ATOM 0 H LEU A 6 -2.683 -4.399 0.910 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.814 -4.684 2.900 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.674 -2.324 3.514 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.228 -3.189 3.993 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.705 -2.152 1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.039 0.263 1.760 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.585 -0.618 1.709 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.916 -0.085 3.269 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.006 -0.833 2.612 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.803 -1.226 4.153 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.061 -2.519 3.181 1.00 0.00 H new ATOM 91 N CYS A 7 -6.272 -3.114 1.383 1.00 0.00 N ATOM 92 CA CYS A 7 -7.157 -2.633 0.340 1.00 0.00 C ATOM 93 C CYS A 7 -7.007 -1.133 0.151 1.00 0.00 C ATOM 94 O CYS A 7 -7.287 -0.346 1.055 1.00 0.00 O ATOM 95 CB CYS A 7 -8.612 -2.974 0.654 1.00 0.00 C ATOM 96 SG CYS A 7 -9.164 -4.572 -0.027 1.00 0.00 S ATOM 0 H CYS A 7 -6.668 -3.088 2.323 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.875 -3.133 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.746 -2.986 1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.252 -2.183 0.262 1.00 0.00 H new ATOM 172 N CYS A 12 -7.594 -3.320 -4.296 1.00 0.00 N ATOM 173 CA CYS A 12 -7.734 -4.207 -3.146 1.00 0.00 C ATOM 174 C CYS A 12 -6.720 -5.343 -3.236 1.00 0.00 C ATOM 175 O CYS A 12 -7.082 -6.509 -3.398 1.00 0.00 O ATOM 176 CB CYS A 12 -9.156 -4.769 -3.063 1.00 0.00 C ATOM 177 SG CYS A 12 -10.161 -4.051 -1.721 1.00 0.00 S ATOM 0 HA CYS A 12 -7.542 -3.632 -2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.660 -4.595 -4.014 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.101 -5.849 -2.924 1.00 0.00 H new ATOM 182 N ARG A 13 -5.446 -4.986 -3.146 1.00 0.00 N ATOM 183 CA ARG A 13 -4.360 -5.950 -3.224 1.00 0.00 C ATOM 184 C ARG A 13 -3.059 -5.286 -2.799 1.00 0.00 C ATOM 185 O ARG A 13 -2.936 -4.063 -2.869 1.00 0.00 O ATOM 186 CB ARG A 13 -4.230 -6.488 -4.655 1.00 0.00 C ATOM 187 CG ARG A 13 -3.493 -7.817 -4.753 1.00 0.00 C ATOM 188 CD ARG A 13 -2.860 -8.010 -6.125 1.00 0.00 C ATOM 189 NE ARG A 13 -2.196 -6.794 -6.606 1.00 0.00 N ATOM 190 CZ ARG A 13 -0.885 -6.563 -6.496 1.00 0.00 C ATOM 191 NH1 ARG A 13 -0.087 -7.484 -5.963 1.00 0.00 N ATOM 192 NH2 ARG A 13 -0.370 -5.417 -6.933 1.00 0.00 N ATOM 0 H ARG A 13 -5.138 -4.022 -3.017 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.575 -6.784 -2.556 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.227 -6.605 -5.080 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.709 -5.749 -5.264 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.720 -7.862 -3.986 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.187 -8.634 -4.554 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.135 -8.823 -6.078 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.628 -8.309 -6.839 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.771 -6.080 -7.053 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.476 -8.369 -5.637 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.914 -7.305 -5.880 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.977 -4.713 -7.353 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.631 -5.243 -6.848 1.00 0.00 H new ATOM 206 N CYS A 14 -2.097 -6.089 -2.365 1.00 0.00 N ATOM 207 CA CYS A 14 -0.801 -5.579 -1.936 1.00 0.00 C ATOM 208 C CYS A 14 -0.061 -4.943 -3.109 1.00 0.00 C ATOM 209 O CYS A 14 0.609 -5.632 -3.878 1.00 0.00 O ATOM 210 CB CYS A 14 0.035 -6.714 -1.343 1.00 0.00 C ATOM 211 SG CYS A 14 -0.903 -8.252 -1.064 1.00 0.00 S ATOM 0 H CYS A 14 -2.191 -7.103 -2.300 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.962 -4.817 -1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.870 -6.925 -2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.461 -6.382 -0.396 1.00 0.00 H new ATOM 216 N ILE A 15 -0.206 -3.630 -3.246 1.00 0.00 N ATOM 217 CA ILE A 15 0.430 -2.890 -4.331 1.00 0.00 C ATOM 218 C ILE A 15 1.944 -3.025 -4.273 1.00 0.00 C ATOM 219 O ILE A 15 2.600 -3.109 -5.310 1.00 0.00 O ATOM 220 CB ILE A 15 0.061 -1.390 -4.301 1.00 0.00 C ATOM 221 CG1 ILE A 15 -1.281 -1.167 -3.596 1.00 0.00 C ATOM 222 CG2 ILE A 15 0.013 -0.832 -5.716 1.00 0.00 C ATOM 223 CD1 ILE A 15 -1.149 -0.526 -2.230 1.00 0.00 C ATOM 0 H ILE A 15 -0.762 -3.053 -2.615 1.00 0.00 H new ATOM 0 HA ILE A 15 0.059 -3.324 -5.259 1.00 0.00 H new ATOM 0 HB ILE A 15 0.831 -0.862 -3.738 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.912 -0.538 -4.224 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.790 -2.125 -3.491 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.248 0.226 -5.681 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.989 -0.950 -6.187 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.736 -1.372 -6.295 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.138 -0.399 -1.791 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.545 -1.165 -1.585 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.668 0.447 -2.330 1.00 0.00 H new ATOM 235 N CYS A 16 2.472 -3.049 -3.047 1.00 0.00 N ATOM 236 CA CYS A 16 3.909 -3.176 -2.793 1.00 0.00 C ATOM 237 C CYS A 16 4.633 -1.855 -3.042 1.00 0.00 C ATOM 238 O CYS A 16 4.279 -1.090 -3.940 1.00 0.00 O ATOM 239 CB CYS A 16 4.529 -4.302 -3.632 1.00 0.00 C ATOM 240 SG CYS A 16 4.746 -5.867 -2.720 1.00 0.00 S ATOM 0 H CYS A 16 1.911 -2.980 -2.198 1.00 0.00 H new ATOM 0 HA CYS A 16 4.032 -3.436 -1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.898 -4.484 -4.502 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.499 -3.972 -4.005 1.00 0.00 H new ATOM 245 N THR A 17 5.640 -1.589 -2.226 1.00 0.00 N ATOM 246 CA THR A 17 6.416 -0.369 -2.334 1.00 0.00 C ATOM 247 C THR A 17 7.899 -0.711 -2.228 1.00 0.00 C ATOM 248 O THR A 17 8.264 -1.623 -1.486 1.00 0.00 O ATOM 249 CB THR A 17 6.018 0.625 -1.215 1.00 0.00 C ATOM 250 OG1 THR A 17 5.187 -0.040 -0.251 1.00 0.00 O ATOM 251 CG2 THR A 17 5.265 1.822 -1.782 1.00 0.00 C ATOM 0 H THR A 17 5.940 -2.210 -1.475 1.00 0.00 H new ATOM 0 HA THR A 17 6.216 0.102 -3.297 1.00 0.00 H new ATOM 0 HB THR A 17 6.932 0.983 -0.741 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.700 -0.750 0.189 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.999 2.502 -0.972 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.898 2.343 -2.500 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.358 1.479 -2.280 1.00 0.00 H new ATOM 259 N ARG A 18 8.751 -0.009 -2.976 1.00 0.00 N ATOM 260 CA ARG A 18 10.187 -0.272 -2.946 1.00 0.00 C ATOM 261 C ARG A 18 10.771 0.064 -1.574 1.00 0.00 C ATOM 262 O ARG A 18 11.304 1.150 -1.362 1.00 0.00 O ATOM 263 CB ARG A 18 10.903 0.532 -4.036 1.00 0.00 C ATOM 264 CG ARG A 18 11.570 -0.332 -5.098 1.00 0.00 C ATOM 265 CD ARG A 18 12.455 -1.405 -4.479 1.00 0.00 C ATOM 266 NE ARG A 18 13.766 -1.476 -5.125 1.00 0.00 N ATOM 267 CZ ARG A 18 14.319 -2.607 -5.571 1.00 0.00 C ATOM 268 NH1 ARG A 18 13.671 -3.762 -5.448 1.00 0.00 N ATOM 269 NH2 ARG A 18 15.520 -2.580 -6.141 1.00 0.00 N ATOM 0 H ARG A 18 8.472 0.742 -3.607 1.00 0.00 H new ATOM 0 HA ARG A 18 10.341 -1.334 -3.136 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.184 1.194 -4.518 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.657 1.166 -3.570 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.806 -0.803 -5.716 1.00 0.00 H new ATOM 0 HG3 ARG A 18 12.169 0.298 -5.756 1.00 0.00 H new ATOM 0 HD2 ARG A 18 12.585 -1.199 -3.417 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.960 -2.373 -4.557 1.00 0.00 H new ATOM 0 HE ARG A 18 14.290 -0.609 -5.242 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.749 -3.786 -5.012 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.096 -4.624 -5.790 1.00 0.00 H new ATOM 0 HH21 ARG A 18 16.019 -1.696 -6.238 1.00 0.00 H new ATOM 0 HH22 ARG A 18 15.942 -3.444 -6.482 1.00 0.00 H new