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+ 166:sc= 0.152 (180deg=-0.0189) USER MOD Set 1.2: A 17 THR OG1 : rot -162:sc= 0.654 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.719 6.089 3.330 1.00 0.17 N ATOM 195 CA PRO A 13 -7.382 6.107 1.992 1.00 0.17 C ATOM 196 C PRO A 13 -6.382 5.979 0.820 1.00 0.17 C ATOM 197 O PRO A 13 -6.704 6.317 -0.302 1.00 0.29 O ATOM 198 CB PRO A 13 -8.067 7.470 1.961 1.00 0.20 C ATOM 199 CG PRO A 13 -7.285 8.339 2.898 1.00 0.22 C ATOM 200 CD PRO A 13 -6.552 7.444 3.867 1.00 0.18 C ATOM 0 HA PRO A 13 -8.060 5.263 1.868 1.00 0.17 H new ATOM 0 HB2 PRO A 13 -8.069 7.884 0.953 1.00 0.20 H new ATOM 0 HB3 PRO A 13 -9.108 7.392 2.276 1.00 0.20 H new ATOM 0 HG2 PRO A 13 -6.580 8.958 2.344 1.00 0.22 H new ATOM 0 HG3 PRO A 13 -7.950 9.016 3.434 1.00 0.22 H new ATOM 0 HD2 PRO A 13 -5.498 7.715 3.935 1.00 0.18 H new ATOM 0 HD3 PRO A 13 -6.968 7.525 4.871 1.00 0.18 H new ATOM 208 N LEU A 14 -5.189 5.493 1.053 1.00 0.16 N ATOM 209 CA LEU A 14 -4.191 5.366 -0.065 1.00 0.15 C ATOM 210 C LEU A 14 -3.219 4.210 0.201 1.00 0.15 C ATOM 211 O LEU A 14 -3.115 3.276 -0.573 1.00 0.18 O ATOM 212 CB LEU A 14 -3.436 6.701 -0.038 1.00 0.17 C ATOM 213 CG LEU A 14 -3.310 7.311 -1.435 1.00 0.27 C ATOM 214 CD1 LEU A 14 -2.434 6.419 -2.316 1.00 0.44 C ATOM 215 CD2 LEU A 14 -4.693 7.454 -2.070 1.00 0.40 C ATOM 0 H LEU A 14 -4.859 5.178 1.965 1.00 0.16 H new ATOM 0 HA LEU A 14 -4.666 5.160 -1.024 1.00 0.15 H new ATOM 0 HB2 LEU A 14 -3.956 7.399 0.618 1.00 0.17 H new ATOM 0 HB3 LEU A 14 -2.442 6.548 0.383 1.00 0.17 H new ATOM 0 HG LEU A 14 -2.851 8.296 -1.348 1.00 0.27 H new ATOM 0 HD11 LEU A 14 -2.349 6.860 -3.309 1.00 0.44 H new ATOM 0 HD12 LEU A 14 -1.442 6.330 -1.872 1.00 0.44 H new ATOM 0 HD13 LEU A 14 -2.886 5.430 -2.395 1.00 0.44 H new ATOM 0 HD21 LEU A 14 -4.594 7.889 -3.064 1.00 0.40 H new ATOM 0 HD22 LEU A 14 -5.161 6.473 -2.148 1.00 0.40 H new ATOM 0 HD23 LEU A 14 -5.313 8.102 -1.451 1.00 0.40 H new ATOM 227 N PHE A 15 -2.506 4.270 1.293 1.00 0.16 N ATOM 228 CA PHE A 15 -1.528 3.182 1.620 1.00 0.17 C ATOM 229 C PHE A 15 -2.233 1.831 1.720 1.00 0.16 C ATOM 230 O PHE A 15 -1.774 0.854 1.175 1.00 0.17 O ATOM 231 CB PHE A 15 -0.957 3.558 2.970 1.00 0.19 C ATOM 232 CG PHE A 15 0.468 4.036 2.813 1.00 0.30 C ATOM 233 CD1 PHE A 15 0.727 5.310 2.292 1.00 0.39 C ATOM 234 CD2 PHE A 15 1.530 3.205 3.189 1.00 0.43 C ATOM 235 CE1 PHE A 15 2.048 5.752 2.146 1.00 0.52 C ATOM 236 CE2 PHE A 15 2.850 3.647 3.042 1.00 0.56 C ATOM 237 CZ PHE A 15 3.110 4.921 2.522 1.00 0.58 C ATOM 0 H PHE A 15 -2.556 5.025 1.977 1.00 0.16 H new ATOM 0 HA PHE A 15 -0.762 3.089 0.851 1.00 0.17 H new ATOM 0 HB2 PHE A 15 -1.564 4.341 3.426 1.00 0.19 H new ATOM 0 HB3 PHE A 15 -0.989 2.699 3.640 1.00 0.19 H new ATOM 0 HD1 PHE A 15 -0.092 5.952 2.003 1.00 0.39 H new ATOM 0 HD2 PHE A 15 1.331 2.223 3.592 1.00 0.43 H new ATOM 0 HE1 PHE A 15 2.247 6.734 1.743 1.00 0.52 H new ATOM 0 HE2 PHE A 15 3.669 3.005 3.330 1.00 0.56 H new ATOM 0 HZ PHE A 15 4.129 5.262 2.411 1.00 0.58 H new ATOM 247 N LYS A 16 -3.351 1.772 2.403 1.00 0.16 N ATOM 248 CA LYS A 16 -4.097 0.474 2.524 1.00 0.16 C ATOM 249 C LYS A 16 -4.301 -0.157 1.137 1.00 0.15 C ATOM 250 O LYS A 16 -4.490 -1.349 1.007 1.00 0.16 O ATOM 251 CB LYS A 16 -5.436 0.844 3.175 1.00 0.18 C ATOM 252 CG LYS A 16 -6.553 0.969 2.122 1.00 0.19 C ATOM 253 CD LYS A 16 -6.235 2.114 1.155 1.00 0.18 C ATOM 254 CE LYS A 16 -7.519 2.846 0.761 1.00 0.21 C ATOM 255 NZ LYS A 16 -7.320 3.232 -0.675 1.00 0.20 N ATOM 0 H LYS A 16 -3.781 2.564 2.882 1.00 0.16 H new ATOM 0 HA LYS A 16 -3.557 -0.264 3.117 1.00 0.16 H new ATOM 0 HB2 LYS A 16 -5.708 0.086 3.909 1.00 0.18 H new ATOM 0 HB3 LYS A 16 -5.333 1.786 3.713 1.00 0.18 H new ATOM 0 HG2 LYS A 16 -6.651 0.034 1.571 1.00 0.19 H new ATOM 0 HG3 LYS A 16 -7.509 1.152 2.613 1.00 0.19 H new ATOM 0 HD2 LYS A 16 -5.539 2.811 1.622 1.00 0.18 H new ATOM 0 HD3 LYS A 16 -5.744 1.722 0.265 1.00 0.18 H new ATOM 0 HE2 LYS A 16 -8.392 2.204 0.880 1.00 0.21 H new ATOM 0 HE3 LYS A 16 -7.681 3.724 1.387 1.00 0.21 H new ATOM 0 HZ1 LYS A 16 -8.230 3.521 -1.086 1.00 0.20 H new ATOM 0 HZ2 LYS A 16 -6.647 4.023 -0.732 1.00 0.20 H new ATOM 0 HZ3 LYS A 16 -6.944 2.419 -1.204 1.00 0.20 H new ATOM 269 N THR A 17 -4.235 0.638 0.103 1.00 0.15 N ATOM 270 CA THR A 17 -4.392 0.111 -1.270 1.00 0.15 C ATOM 271 C THR A 17 -3.041 -0.428 -1.680 1.00 0.15 C ATOM 272 O THR A 17 -2.922 -1.539 -2.156 1.00 0.17 O ATOM 273 CB THR A 17 -4.809 1.309 -2.117 1.00 0.17 C ATOM 274 OG1 THR A 17 -6.219 1.495 -2.004 1.00 0.19 O ATOM 275 CG2 THR A 17 -4.419 1.052 -3.567 1.00 0.21 C ATOM 0 H THR A 17 -4.076 1.644 0.159 1.00 0.15 H new ATOM 0 HA THR A 17 -5.129 -0.685 -1.373 1.00 0.15 H new ATOM 0 HB THR A 17 -4.306 2.211 -1.769 1.00 0.17 H new ATOM 0 HG1 THR A 17 -6.535 2.057 -2.742 1.00 0.19 H new ATOM 0 HG21 THR A 17 -4.714 1.904 -4.180 1.00 0.21 H new ATOM 0 HG22 THR A 17 -3.340 0.913 -3.634 1.00 0.21 H new ATOM 0 HG23 THR A 17 -4.924 0.155 -3.926 1.00 0.21 H new ATOM 283 N LEU A 18 -2.004 0.321 -1.397 1.00 0.16 N ATOM 284 CA LEU A 18 -0.647 -0.193 -1.666 1.00 0.17 C ATOM 285 C LEU A 18 -0.476 -1.407 -0.756 1.00 0.17 C ATOM 286 O LEU A 18 0.189 -2.371 -1.087 1.00 0.18 O ATOM 287 CB LEU A 18 0.317 0.930 -1.268 1.00 0.20 C ATOM 288 CG LEU A 18 1.746 0.559 -1.690 1.00 0.25 C ATOM 289 CD1 LEU A 18 2.323 -0.454 -0.700 1.00 0.31 C ATOM 290 CD2 LEU A 18 1.734 -0.063 -3.092 1.00 0.30 C ATOM 0 H LEU A 18 -2.048 1.257 -0.995 1.00 0.16 H new ATOM 0 HA LEU A 18 -0.469 -0.479 -2.703 1.00 0.17 H new ATOM 0 HB2 LEU A 18 0.018 1.864 -1.743 1.00 0.20 H new ATOM 0 HB3 LEU A 18 0.276 1.093 -0.191 1.00 0.20 H new ATOM 0 HG LEU A 18 2.358 1.461 -1.699 1.00 0.25 H new ATOM 0 HD11 LEU A 18 3.337 -0.718 -0.999 1.00 0.31 H new ATOM 0 HD12 LEU A 18 2.341 -0.017 0.299 1.00 0.31 H new ATOM 0 HD13 LEU A 18 1.702 -1.350 -0.693 1.00 0.31 H new ATOM 0 HD21 LEU A 18 2.752 -0.323 -3.383 1.00 0.30 H new ATOM 0 HD22 LEU A 18 1.117 -0.962 -3.086 1.00 0.30 H new ATOM 0 HD23 LEU A 18 1.325 0.653 -3.804 1.00 0.30 H new ATOM 302 N LEU A 19 -1.139 -1.374 0.381 1.00 0.16 N ATOM 303 CA LEU A 19 -1.075 -2.532 1.309 1.00 0.17 C ATOM 304 C LEU A 19 -1.888 -3.665 0.698 1.00 0.16 C ATOM 305 O LEU A 19 -1.424 -4.784 0.601 1.00 0.16 O ATOM 306 CB LEU A 19 -1.697 -2.067 2.619 1.00 0.18 C ATOM 307 CG LEU A 19 -0.729 -1.143 3.365 1.00 0.22 C ATOM 308 CD1 LEU A 19 -1.429 -0.552 4.589 1.00 0.29 C ATOM 309 CD2 LEU A 19 0.487 -1.944 3.827 1.00 0.40 C ATOM 0 H LEU A 19 -1.716 -0.595 0.697 1.00 0.16 H new ATOM 0 HA LEU A 19 -0.058 -2.884 1.480 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -2.632 -1.543 2.420 1.00 0.18 H new ATOM 0 HB3 LEU A 19 -1.941 -2.929 3.240 1.00 0.18 H new ATOM 0 HG LEU A 19 -0.411 -0.341 2.698 1.00 0.22 H new ATOM 0 HD11 LEU A 19 -0.740 0.105 5.120 1.00 0.29 H new ATOM 0 HD12 LEU A 19 -2.301 0.018 4.269 1.00 0.29 H new ATOM 0 HD13 LEU A 19 -1.745 -1.358 5.252 1.00 0.29 H new ATOM 0 HD21 LEU A 19 1.176 -1.286 4.358 1.00 0.40 H new ATOM 0 HD22 LEU A 19 0.164 -2.744 4.493 1.00 0.40 H new ATOM 0 HD23 LEU A 19 0.990 -2.373 2.961 1.00 0.40 H new ATOM 321 N SER A 20 -3.084 -3.375 0.224 1.00 0.16 N ATOM 322 CA SER A 20 -3.874 -4.445 -0.445 1.00 0.16 C ATOM 323 C SER A 20 -3.029 -4.947 -1.615 1.00 0.15 C ATOM 324 O SER A 20 -2.991 -6.126 -1.920 1.00 0.16 O ATOM 325 CB SER A 20 -5.157 -3.774 -0.941 1.00 0.18 C ATOM 326 OG SER A 20 -6.153 -4.768 -1.165 1.00 0.42 O ATOM 0 H SER A 20 -3.532 -2.460 0.274 1.00 0.16 H new ATOM 0 HA SER A 20 -4.123 -5.285 0.204 1.00 0.16 H new ATOM 0 HB2 SER A 20 -5.509 -3.049 -0.207 1.00 0.18 H new ATOM 0 HB3 SER A 20 -4.961 -3.225 -1.862 1.00 0.18 H new ATOM 0 HG SER A 20 -6.976 -4.341 -1.481 1.00 0.42 H new ATOM 332 N ALA A 21 -2.307 -4.043 -2.241 1.00 0.16 N ATOM 333 CA ALA A 21 -1.421 -4.439 -3.358 1.00 0.17 C ATOM 334 C ALA A 21 -0.312 -5.329 -2.826 1.00 0.16 C ATOM 335 O ALA A 21 -0.030 -6.388 -3.354 1.00 0.17 O ATOM 336 CB ALA A 21 -0.848 -3.134 -3.896 1.00 0.20 C ATOM 0 H ALA A 21 -2.301 -3.048 -2.017 1.00 0.16 H new ATOM 0 HA ALA A 21 -1.946 -4.995 -4.135 1.00 0.17 H new ATOM 0 HB1 ALA A 21 -0.179 -3.347 -4.730 1.00 0.20 H new ATOM 0 HB2 ALA A 21 -1.661 -2.493 -4.238 1.00 0.20 H new ATOM 0 HB3 ALA A 21 -0.294 -2.627 -3.106 1.00 0.20 H new ATOM 342 N VAL A 22 0.296 -4.910 -1.760 1.00 0.16 N ATOM 343 CA VAL A 22 1.376 -5.719 -1.144 1.00 0.17 C ATOM 344 C VAL A 22 0.789 -7.017 -0.608 1.00 0.16 C ATOM 345 O VAL A 22 1.359 -8.076 -0.762 1.00 0.17 O ATOM 346 CB VAL A 22 1.898 -4.826 -0.035 1.00 0.21 C ATOM 347 CG1 VAL A 22 1.502 -5.377 1.341 1.00 0.24 C ATOM 348 CG2 VAL A 22 3.414 -4.757 -0.150 1.00 0.26 C ATOM 0 H VAL A 22 0.090 -4.032 -1.283 1.00 0.16 H new ATOM 0 HA VAL A 22 2.169 -6.009 -1.833 1.00 0.17 H new ATOM 0 HB VAL A 22 1.464 -3.831 -0.134 1.00 0.21 H new ATOM 0 HG11 VAL A 22 1.887 -4.720 2.121 1.00 0.24 H new ATOM 0 HG12 VAL A 22 0.416 -5.428 1.414 1.00 0.24 H new ATOM 0 HG13 VAL A 22 1.921 -6.375 1.468 1.00 0.24 H new ATOM 0 HG21 VAL A 22 3.810 -4.119 0.640 1.00 0.26 H new ATOM 0 HG22 VAL A 22 3.832 -5.759 -0.051 1.00 0.26 H new ATOM 0 HG23 VAL A 22 3.687 -4.344 -1.121 1.00 0.26 H new ATOM 358 N GLY A 23 -0.375 -6.945 -0.024 1.00 0.16 N ATOM 359 CA GLY A 23 -1.034 -8.184 0.479 1.00 0.18 C ATOM 360 C GLY A 23 -1.177 -9.143 -0.703 1.00 0.16 C ATOM 361 O GLY A 23 -1.239 -10.335 -0.547 1.00 0.19 O ATOM 0 H GLY A 23 -0.898 -6.083 0.127 1.00 0.16 H new ATOM 0 HA2 GLY A 23 -0.440 -8.639 1.272 1.00 0.18 H new ATOM 0 HA3 GLY A 23 -2.010 -7.953 0.905 1.00 0.18 H new ATOM 365 N SER A 24 -1.187 -8.616 -1.896 1.00 0.14 N ATOM 366 CA SER A 24 -1.288 -9.487 -3.103 1.00 0.16 C ATOM 367 C SER A 24 0.106 -9.723 -3.695 1.00 0.15 C ATOM 368 O SER A 24 0.360 -10.716 -4.329 1.00 0.18 O ATOM 369 CB SER A 24 -2.164 -8.708 -4.088 1.00 0.20 C ATOM 370 OG SER A 24 -2.856 -9.622 -4.934 1.00 0.35 O ATOM 0 H SER A 24 -1.129 -7.616 -2.089 1.00 0.14 H new ATOM 0 HA SER A 24 -1.710 -10.465 -2.873 1.00 0.16 H new ATOM 0 HB2 SER A 24 -2.877 -8.087 -3.545 1.00 0.20 H new ATOM 0 HB3 SER A 24 -1.548 -8.037 -4.687 1.00 0.20 H new ATOM 0 HG SER A 24 -3.418 -9.124 -5.563 1.00 0.35 H new