USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 16 LYS NZ :NH3+ 174:sc= 0.262 (180deg=-0.0207) USER MOD Set 1.2: A 17 THR OG1 : rot -164:sc= 0.593 USER MOD Single : A 20 SER OG : rot -59:sc= 1.04 USER MOD Single : A 24 SER OG : rot 104:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.750 6.001 2.913 1.00 0.21 N ATOM 195 CA PRO A 13 -7.266 6.018 1.514 1.00 0.24 C ATOM 196 C PRO A 13 -6.129 5.956 0.466 1.00 0.23 C ATOM 197 O PRO A 13 -6.261 6.485 -0.621 1.00 0.32 O ATOM 198 CB PRO A 13 -7.993 7.356 1.428 1.00 0.27 C ATOM 199 CG PRO A 13 -7.340 8.237 2.451 1.00 0.27 C ATOM 200 CD PRO A 13 -6.670 7.352 3.474 1.00 0.24 C ATOM 0 HA PRO A 13 -7.897 5.155 1.300 1.00 0.24 H new ATOM 0 HB2 PRO A 13 -7.908 7.785 0.430 1.00 0.27 H new ATOM 0 HB3 PRO A 13 -9.057 7.238 1.634 1.00 0.27 H new ATOM 0 HG2 PRO A 13 -6.609 8.892 1.978 1.00 0.27 H new ATOM 0 HG3 PRO A 13 -8.080 8.878 2.929 1.00 0.27 H new ATOM 0 HD2 PRO A 13 -5.635 7.651 3.638 1.00 0.24 H new ATOM 0 HD3 PRO A 13 -7.175 7.410 4.438 1.00 0.24 H new ATOM 208 N LEU A 14 -5.022 5.325 0.773 1.00 0.21 N ATOM 209 CA LEU A 14 -3.892 5.258 -0.214 1.00 0.21 C ATOM 210 C LEU A 14 -2.941 4.102 0.129 1.00 0.20 C ATOM 211 O LEU A 14 -2.716 3.204 -0.667 1.00 0.24 O ATOM 212 CB LEU A 14 -3.180 6.606 -0.039 1.00 0.23 C ATOM 213 CG LEU A 14 -2.570 7.096 -1.349 1.00 0.36 C ATOM 214 CD1 LEU A 14 -1.432 6.167 -1.774 1.00 0.53 C ATOM 215 CD2 LEU A 14 -3.638 7.131 -2.443 1.00 0.50 C ATOM 0 H LEU A 14 -4.849 4.854 1.661 1.00 0.21 H new ATOM 0 HA LEU A 14 -4.232 5.083 -1.235 1.00 0.21 H new ATOM 0 HB2 LEU A 14 -3.889 7.346 0.332 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -2.397 6.509 0.713 1.00 0.23 H new ATOM 0 HG LEU A 14 -2.177 8.102 -1.199 1.00 0.36 H new ATOM 0 HD11 LEU A 14 -1.002 6.523 -2.710 1.00 0.53 H new ATOM 0 HD12 LEU A 14 -0.663 6.157 -1.002 1.00 0.53 H new ATOM 0 HD13 LEU A 14 -1.819 5.158 -1.914 1.00 0.53 H new ATOM 0 HD21 LEU A 14 -3.193 7.482 -3.374 1.00 0.50 H new ATOM 0 HD22 LEU A 14 -4.042 6.129 -2.589 1.00 0.50 H new ATOM 0 HD23 LEU A 14 -4.440 7.807 -2.147 1.00 0.50 H new ATOM 227 N PHE A 15 -2.380 4.122 1.310 1.00 0.18 N ATOM 228 CA PHE A 15 -1.431 3.035 1.715 1.00 0.19 C ATOM 229 C PHE A 15 -2.135 1.687 1.784 1.00 0.18 C ATOM 230 O PHE A 15 -1.640 0.711 1.272 1.00 0.19 O ATOM 231 CB PHE A 15 -0.945 3.420 3.095 1.00 0.20 C ATOM 232 CG PHE A 15 0.523 3.770 3.043 1.00 0.27 C ATOM 233 CD1 PHE A 15 0.935 4.980 2.470 1.00 0.32 C ATOM 234 CD2 PHE A 15 1.473 2.883 3.561 1.00 0.39 C ATOM 235 CE1 PHE A 15 2.297 5.302 2.418 1.00 0.41 C ATOM 236 CE2 PHE A 15 2.834 3.204 3.507 1.00 0.47 C ATOM 237 CZ PHE A 15 3.247 4.413 2.936 1.00 0.46 C ATOM 0 H PHE A 15 -2.536 4.843 2.014 1.00 0.18 H new ATOM 0 HA PHE A 15 -0.619 2.936 0.994 1.00 0.19 H new ATOM 0 HB2 PHE A 15 -1.517 4.269 3.468 1.00 0.20 H new ATOM 0 HB3 PHE A 15 -1.107 2.596 3.790 1.00 0.20 H new ATOM 0 HD1 PHE A 15 0.202 5.664 2.068 1.00 0.32 H new ATOM 0 HD2 PHE A 15 1.156 1.950 4.003 1.00 0.39 H new ATOM 0 HE1 PHE A 15 2.615 6.236 1.978 1.00 0.41 H new ATOM 0 HE2 PHE A 15 3.566 2.518 3.906 1.00 0.47 H new ATOM 0 HZ PHE A 15 4.298 4.660 2.895 1.00 0.46 H new ATOM 247 N LYS A 16 -3.288 1.618 2.406 1.00 0.18 N ATOM 248 CA LYS A 16 -4.020 0.308 2.488 1.00 0.19 C ATOM 249 C LYS A 16 -4.122 -0.332 1.096 1.00 0.19 C ATOM 250 O LYS A 16 -4.288 -1.526 0.959 1.00 0.21 O ATOM 251 CB LYS A 16 -5.407 0.651 3.047 1.00 0.23 C ATOM 252 CG LYS A 16 -6.456 0.727 1.923 1.00 0.25 C ATOM 253 CD LYS A 16 -6.110 1.884 0.979 1.00 0.23 C ATOM 254 CE LYS A 16 -7.385 2.550 0.463 1.00 0.28 C ATOM 255 NZ LYS A 16 -7.033 3.006 -0.919 1.00 0.29 N ATOM 0 H LYS A 16 -3.754 2.405 2.858 1.00 0.18 H new ATOM 0 HA LYS A 16 -3.506 -0.414 3.123 1.00 0.19 H new ATOM 0 HB2 LYS A 16 -5.705 -0.103 3.776 1.00 0.23 H new ATOM 0 HB3 LYS A 16 -5.364 1.604 3.574 1.00 0.23 H new ATOM 0 HG2 LYS A 16 -6.481 -0.212 1.370 1.00 0.25 H new ATOM 0 HG3 LYS A 16 -7.449 0.874 2.347 1.00 0.25 H new ATOM 0 HD2 LYS A 16 -5.495 2.617 1.502 1.00 0.23 H new ATOM 0 HD3 LYS A 16 -5.521 1.514 0.140 1.00 0.23 H new ATOM 0 HE2 LYS A 16 -8.221 1.851 0.450 1.00 0.28 H new ATOM 0 HE3 LYS A 16 -7.680 3.388 1.095 1.00 0.28 H new ATOM 0 HZ1 LYS A 16 -7.882 3.384 -1.386 1.00 0.29 H new ATOM 0 HZ2 LYS A 16 -6.307 3.749 -0.865 1.00 0.29 H new ATOM 0 HZ3 LYS A 16 -6.666 2.202 -1.467 1.00 0.29 H new ATOM 269 N THR A 17 -4.000 0.463 0.064 1.00 0.18 N ATOM 270 CA THR A 17 -4.061 -0.072 -1.313 1.00 0.19 C ATOM 271 C THR A 17 -2.683 -0.600 -1.634 1.00 0.19 C ATOM 272 O THR A 17 -2.528 -1.717 -2.091 1.00 0.22 O ATOM 273 CB THR A 17 -4.427 1.117 -2.196 1.00 0.22 C ATOM 274 OG1 THR A 17 -5.845 1.287 -2.193 1.00 0.26 O ATOM 275 CG2 THR A 17 -3.926 0.850 -3.613 1.00 0.27 C ATOM 0 H THR A 17 -3.859 1.471 0.126 1.00 0.18 H new ATOM 0 HA THR A 17 -4.785 -0.875 -1.455 1.00 0.19 H new ATOM 0 HB THR A 17 -3.964 2.028 -1.817 1.00 0.22 H new ATOM 0 HG1 THR A 17 -6.106 1.868 -2.937 1.00 0.26 H new ATOM 0 HG21 THR A 17 -4.182 1.693 -4.254 1.00 0.27 H new ATOM 0 HG22 THR A 17 -2.844 0.721 -3.598 1.00 0.27 H new ATOM 0 HG23 THR A 17 -4.394 -0.055 -4.000 1.00 0.27 H new ATOM 283 N LEU A 18 -1.675 0.168 -1.303 1.00 0.19 N ATOM 284 CA LEU A 18 -0.297 -0.326 -1.490 1.00 0.22 C ATOM 285 C LEU A 18 -0.138 -1.511 -0.546 1.00 0.22 C ATOM 286 O LEU A 18 0.578 -2.457 -0.816 1.00 0.27 O ATOM 287 CB LEU A 18 0.626 0.835 -1.100 1.00 0.25 C ATOM 288 CG LEU A 18 1.809 0.875 -2.070 1.00 0.34 C ATOM 289 CD1 LEU A 18 2.654 -0.388 -1.887 1.00 0.46 C ATOM 290 CD2 LEU A 18 1.286 0.931 -3.511 1.00 0.43 C ATOM 0 H LEU A 18 -1.756 1.108 -0.915 1.00 0.19 H new ATOM 0 HA LEU A 18 -0.066 -0.645 -2.506 1.00 0.22 H new ATOM 0 HB2 LEU A 18 0.080 1.778 -1.132 1.00 0.25 H new ATOM 0 HB3 LEU A 18 0.981 0.707 -0.077 1.00 0.25 H new ATOM 0 HG LEU A 18 2.417 1.757 -1.869 1.00 0.34 H new ATOM 0 HD11 LEU A 18 3.498 -0.364 -2.576 1.00 0.46 H new ATOM 0 HD12 LEU A 18 3.023 -0.433 -0.862 1.00 0.46 H new ATOM 0 HD13 LEU A 18 2.043 -1.267 -2.092 1.00 0.46 H new ATOM 0 HD21 LEU A 18 2.128 0.960 -4.203 1.00 0.43 H new ATOM 0 HD22 LEU A 18 0.680 0.048 -3.713 1.00 0.43 H new ATOM 0 HD23 LEU A 18 0.678 1.826 -3.643 1.00 0.43 H new ATOM 302 N LEU A 19 -0.875 -1.487 0.543 1.00 0.21 N ATOM 303 CA LEU A 19 -0.834 -2.633 1.480 1.00 0.24 C ATOM 304 C LEU A 19 -1.617 -3.770 0.840 1.00 0.24 C ATOM 305 O LEU A 19 -1.175 -4.897 0.821 1.00 0.28 O ATOM 306 CB LEU A 19 -1.506 -2.163 2.760 1.00 0.25 C ATOM 307 CG LEU A 19 -0.479 -1.471 3.663 1.00 0.47 C ATOM 308 CD1 LEU A 19 -1.146 -0.323 4.418 1.00 0.75 C ATOM 309 CD2 LEU A 19 0.068 -2.475 4.675 1.00 1.14 C ATOM 0 H LEU A 19 -1.496 -0.724 0.813 1.00 0.21 H new ATOM 0 HA LEU A 19 0.177 -2.978 1.697 1.00 0.24 H new ATOM 0 HB2 LEU A 19 -2.318 -1.475 2.524 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -1.949 -3.011 3.282 1.00 0.25 H new ATOM 0 HG LEU A 19 0.333 -1.083 3.047 1.00 0.47 H new ATOM 0 HD11 LEU A 19 -0.412 0.166 5.059 1.00 0.75 H new ATOM 0 HD12 LEU A 19 -1.544 0.399 3.705 1.00 0.75 H new ATOM 0 HD13 LEU A 19 -1.959 -0.714 5.030 1.00 0.75 H new ATOM 0 HD21 LEU A 19 0.798 -1.983 5.317 1.00 1.14 H new ATOM 0 HD22 LEU A 19 -0.750 -2.860 5.284 1.00 1.14 H new ATOM 0 HD23 LEU A 19 0.546 -3.300 4.147 1.00 1.14 H new ATOM 321 N SER A 20 -2.759 -3.468 0.253 1.00 0.23 N ATOM 322 CA SER A 20 -3.523 -4.538 -0.448 1.00 0.25 C ATOM 323 C SER A 20 -2.620 -5.084 -1.553 1.00 0.24 C ATOM 324 O SER A 20 -2.617 -6.269 -1.851 1.00 0.26 O ATOM 325 CB SER A 20 -4.771 -3.855 -1.026 1.00 0.27 C ATOM 326 OG SER A 20 -4.494 -3.356 -2.334 1.00 0.28 O ATOM 0 H SER A 20 -3.182 -2.540 0.233 1.00 0.23 H new ATOM 0 HA SER A 20 -3.822 -5.364 0.197 1.00 0.25 H new ATOM 0 HB2 SER A 20 -5.598 -4.564 -1.066 1.00 0.27 H new ATOM 0 HB3 SER A 20 -5.083 -3.038 -0.375 1.00 0.27 H new ATOM 0 HG SER A 20 -3.758 -2.710 -2.289 1.00 0.28 H new ATOM 332 N ALA A 21 -1.814 -4.219 -2.137 1.00 0.24 N ATOM 333 CA ALA A 21 -0.875 -4.669 -3.186 1.00 0.26 C ATOM 334 C ALA A 21 0.161 -5.588 -2.565 1.00 0.24 C ATOM 335 O ALA A 21 0.470 -6.647 -3.077 1.00 0.27 O ATOM 336 CB ALA A 21 -0.221 -3.395 -3.703 1.00 0.29 C ATOM 0 H ALA A 21 -1.777 -3.223 -1.922 1.00 0.24 H new ATOM 0 HA ALA A 21 -1.366 -5.220 -3.988 1.00 0.26 H new ATOM 0 HB1 ALA A 21 0.493 -3.645 -4.488 1.00 0.29 H new ATOM 0 HB2 ALA A 21 -0.986 -2.731 -4.106 1.00 0.29 H new ATOM 0 HB3 ALA A 21 0.299 -2.895 -2.886 1.00 0.29 H new ATOM 342 N VAL A 22 0.673 -5.193 -1.439 1.00 0.23 N ATOM 343 CA VAL A 22 1.675 -6.030 -0.731 1.00 0.24 C ATOM 344 C VAL A 22 0.985 -7.271 -0.180 1.00 0.23 C ATOM 345 O VAL A 22 1.490 -8.371 -0.272 1.00 0.23 O ATOM 346 CB VAL A 22 2.174 -5.111 0.366 1.00 0.27 C ATOM 347 CG1 VAL A 22 1.742 -5.621 1.747 1.00 0.32 C ATOM 348 CG2 VAL A 22 3.692 -5.043 0.287 1.00 0.33 C ATOM 0 H VAL A 22 0.438 -4.317 -0.973 1.00 0.23 H new ATOM 0 HA VAL A 22 2.492 -6.393 -1.354 1.00 0.24 H new ATOM 0 HB VAL A 22 1.745 -4.119 0.228 1.00 0.27 H new ATOM 0 HG11 VAL A 22 2.112 -4.944 2.517 1.00 0.32 H new ATOM 0 HG12 VAL A 22 0.654 -5.664 1.795 1.00 0.32 H new ATOM 0 HG13 VAL A 22 2.152 -6.617 1.912 1.00 0.32 H new ATOM 0 HG21 VAL A 22 4.068 -4.385 1.070 1.00 0.33 H new ATOM 0 HG22 VAL A 22 4.108 -6.041 0.421 1.00 0.33 H new ATOM 0 HG23 VAL A 22 3.989 -4.654 -0.687 1.00 0.33 H new ATOM 358 N GLY A 23 -0.198 -7.097 0.345 1.00 0.23 N ATOM 359 CA GLY A 23 -0.971 -8.262 0.858 1.00 0.22 C ATOM 360 C GLY A 23 -1.207 -9.216 -0.311 1.00 0.21 C ATOM 361 O GLY A 23 -1.461 -10.380 -0.134 1.00 0.21 O ATOM 0 H GLY A 23 -0.663 -6.194 0.440 1.00 0.23 H new ATOM 0 HA2 GLY A 23 -0.423 -8.763 1.656 1.00 0.22 H new ATOM 0 HA3 GLY A 23 -1.920 -7.934 1.281 1.00 0.22 H new ATOM 365 N SER A 24 -1.081 -8.724 -1.513 1.00 0.21 N ATOM 366 CA SER A 24 -1.261 -9.597 -2.713 1.00 0.21 C ATOM 367 C SER A 24 0.113 -10.035 -3.238 1.00 0.19 C ATOM 368 O SER A 24 0.250 -11.048 -3.891 1.00 0.19 O ATOM 369 CB SER A 24 -1.979 -8.722 -3.745 1.00 0.26 C ATOM 370 OG SER A 24 -3.208 -8.258 -3.197 1.00 0.26 O ATOM 0 H SER A 24 -0.860 -7.750 -1.719 1.00 0.21 H new ATOM 0 HA SER A 24 -1.829 -10.501 -2.492 1.00 0.21 H new ATOM 0 HB2 SER A 24 -1.349 -7.877 -4.022 1.00 0.26 H new ATOM 0 HB3 SER A 24 -2.166 -9.292 -4.655 1.00 0.26 H new ATOM 0 HG SER A 24 -3.117 -7.317 -2.939 1.00 0.26 H new