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+ 169:sc= 0.283 (180deg=-0.0102) USER MOD Set 1.2: A 17 THR OG1 : rot -163:sc= 0.743 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 -6.937 6.114 2.938 1.00 0.26 N ATOM 195 CA PRO A 13 -7.487 6.095 1.552 1.00 0.27 C ATOM 196 C PRO A 13 -6.376 5.963 0.484 1.00 0.27 C ATOM 197 O PRO A 13 -6.522 6.442 -0.623 1.00 0.31 O ATOM 198 CB PRO A 13 -8.174 7.452 1.432 1.00 0.29 C ATOM 199 CG PRO A 13 -7.469 8.347 2.405 1.00 0.29 C ATOM 200 CD PRO A 13 -6.824 7.480 3.457 1.00 0.28 C ATOM 0 HA PRO A 13 -8.149 5.245 1.385 1.00 0.27 H new ATOM 0 HB2 PRO A 13 -8.099 7.841 0.416 1.00 0.29 H new ATOM 0 HB3 PRO A 13 -9.236 7.376 1.667 1.00 0.29 H new ATOM 0 HG2 PRO A 13 -6.717 8.948 1.893 1.00 0.29 H new ATOM 0 HG3 PRO A 13 -8.174 9.041 2.863 1.00 0.29 H new ATOM 0 HD2 PRO A 13 -5.782 7.758 3.614 1.00 0.28 H new ATOM 0 HD3 PRO A 13 -7.330 7.581 4.417 1.00 0.28 H new ATOM 208 N LEU A 14 -5.269 5.329 0.796 1.00 0.26 N ATOM 209 CA LEU A 14 -4.164 5.205 -0.212 1.00 0.27 C ATOM 210 C LEU A 14 -3.227 4.041 0.137 1.00 0.27 C ATOM 211 O LEU A 14 -3.032 3.128 -0.645 1.00 0.29 O ATOM 212 CB LEU A 14 -3.413 6.537 -0.093 1.00 0.28 C ATOM 213 CG LEU A 14 -2.732 6.915 -1.405 1.00 0.31 C ATOM 214 CD1 LEU A 14 -1.682 5.866 -1.774 1.00 0.38 C ATOM 215 CD2 LEU A 14 -3.774 7.011 -2.520 1.00 0.38 C ATOM 0 H LEU A 14 -5.083 4.894 1.700 1.00 0.26 H new ATOM 0 HA LEU A 14 -4.538 5.007 -1.216 1.00 0.27 H new ATOM 0 HB2 LEU A 14 -4.110 7.324 0.196 1.00 0.28 H new ATOM 0 HB3 LEU A 14 -2.667 6.465 0.698 1.00 0.28 H new ATOM 0 HG LEU A 14 -2.242 7.881 -1.282 1.00 0.31 H new ATOM 0 HD11 LEU A 14 -1.202 6.146 -2.712 1.00 0.38 H new ATOM 0 HD12 LEU A 14 -0.932 5.809 -0.985 1.00 0.38 H new ATOM 0 HD13 LEU A 14 -2.163 4.894 -1.888 1.00 0.38 H new ATOM 0 HD21 LEU A 14 -3.283 7.281 -3.455 1.00 0.38 H new ATOM 0 HD22 LEU A 14 -4.272 6.048 -2.637 1.00 0.38 H new ATOM 0 HD23 LEU A 14 -4.511 7.772 -2.264 1.00 0.38 H new ATOM 227 N PHE A 15 -2.644 4.073 1.306 1.00 0.27 N ATOM 228 CA PHE A 15 -1.704 2.978 1.713 1.00 0.28 C ATOM 229 C PHE A 15 -2.424 1.641 1.797 1.00 0.27 C ATOM 230 O PHE A 15 -1.953 0.660 1.277 1.00 0.28 O ATOM 231 CB PHE A 15 -1.197 3.364 3.085 1.00 0.31 C ATOM 232 CG PHE A 15 0.292 3.592 3.033 1.00 0.40 C ATOM 233 CD1 PHE A 15 0.796 4.838 2.644 1.00 0.83 C ATOM 234 CD2 PHE A 15 1.170 2.556 3.369 1.00 0.69 C ATOM 235 CE1 PHE A 15 2.179 5.049 2.593 1.00 0.95 C ATOM 236 CE2 PHE A 15 2.553 2.766 3.317 1.00 0.78 C ATOM 237 CZ PHE A 15 3.058 4.013 2.929 1.00 0.71 C ATOM 0 H PHE A 15 -2.776 4.809 2.000 1.00 0.27 H new ATOM 0 HA PHE A 15 -0.899 2.866 0.986 1.00 0.28 H new ATOM 0 HB2 PHE A 15 -1.701 4.268 3.428 1.00 0.31 H new ATOM 0 HB3 PHE A 15 -1.429 2.578 3.803 1.00 0.31 H new ATOM 0 HD1 PHE A 15 0.118 5.637 2.383 1.00 0.83 H new ATOM 0 HD2 PHE A 15 0.781 1.594 3.669 1.00 0.69 H new ATOM 0 HE1 PHE A 15 2.568 6.011 2.294 1.00 0.95 H new ATOM 0 HE2 PHE A 15 3.231 1.966 3.576 1.00 0.78 H new ATOM 0 HZ PHE A 15 4.125 4.175 2.889 1.00 0.71 H new ATOM 247 N LYS A 16 -3.565 1.589 2.442 1.00 0.26 N ATOM 248 CA LYS A 16 -4.314 0.291 2.542 1.00 0.27 C ATOM 249 C LYS A 16 -4.448 -0.355 1.152 1.00 0.27 C ATOM 250 O LYS A 16 -4.630 -1.548 1.025 1.00 0.30 O ATOM 251 CB LYS A 16 -5.684 0.659 3.126 1.00 0.28 C ATOM 252 CG LYS A 16 -6.751 0.761 2.022 1.00 0.29 C ATOM 253 CD LYS A 16 -6.397 1.904 1.067 1.00 0.27 C ATOM 254 CE LYS A 16 -7.664 2.596 0.570 1.00 0.30 C ATOM 255 NZ LYS A 16 -7.342 3.006 -0.836 1.00 0.30 N ATOM 0 H LYS A 16 -4.010 2.383 2.902 1.00 0.26 H new ATOM 0 HA LYS A 16 -3.801 -0.438 3.170 1.00 0.27 H new ATOM 0 HB2 LYS A 16 -5.984 -0.092 3.857 1.00 0.28 H new ATOM 0 HB3 LYS A 16 -5.613 1.609 3.656 1.00 0.28 H new ATOM 0 HG2 LYS A 16 -6.811 -0.179 1.473 1.00 0.29 H new ATOM 0 HG3 LYS A 16 -7.731 0.935 2.465 1.00 0.29 H new ATOM 0 HD2 LYS A 16 -5.757 2.625 1.575 1.00 0.27 H new ATOM 0 HD3 LYS A 16 -5.831 1.516 0.220 1.00 0.27 H new ATOM 0 HE2 LYS A 16 -8.521 1.924 0.601 1.00 0.30 H new ATOM 0 HE3 LYS A 16 -7.913 3.459 1.188 1.00 0.30 H new ATOM 0 HZ1 LYS A 16 -8.211 3.319 -1.314 1.00 0.30 H new ATOM 0 HZ2 LYS A 16 -6.654 3.786 -0.821 1.00 0.30 H new ATOM 0 HZ3 LYS A 16 -6.937 2.197 -1.349 1.00 0.30 H new ATOM 269 N THR A 17 -4.327 0.431 0.116 1.00 0.27 N ATOM 270 CA THR A 17 -4.410 -0.106 -1.259 1.00 0.29 C ATOM 271 C THR A 17 -3.034 -0.639 -1.596 1.00 0.29 C ATOM 272 O THR A 17 -2.882 -1.754 -2.053 1.00 0.30 O ATOM 273 CB THR A 17 -4.789 1.087 -2.133 1.00 0.31 C ATOM 274 OG1 THR A 17 -6.207 1.252 -2.113 1.00 0.32 O ATOM 275 CG2 THR A 17 -4.302 0.836 -3.555 1.00 0.34 C ATOM 0 H THR A 17 -4.172 1.438 0.173 1.00 0.27 H new ATOM 0 HA THR A 17 -5.136 -0.908 -1.395 1.00 0.29 H new ATOM 0 HB THR A 17 -4.323 1.996 -1.753 1.00 0.31 H new ATOM 0 HG1 THR A 17 -6.480 1.823 -2.861 1.00 0.32 H new ATOM 0 HG21 THR A 17 -4.569 1.684 -4.186 1.00 0.34 H new ATOM 0 HG22 THR A 17 -3.219 0.712 -3.552 1.00 0.34 H new ATOM 0 HG23 THR A 17 -4.769 -0.068 -3.945 1.00 0.34 H new ATOM 283 N LEU A 18 -2.018 0.123 -1.274 1.00 0.29 N ATOM 284 CA LEU A 18 -0.643 -0.377 -1.471 1.00 0.30 C ATOM 285 C LEU A 18 -0.490 -1.572 -0.532 1.00 0.28 C ATOM 286 O LEU A 18 0.208 -2.529 -0.814 1.00 0.29 O ATOM 287 CB LEU A 18 0.283 0.773 -1.049 1.00 0.31 C ATOM 288 CG LEU A 18 1.743 0.388 -1.325 1.00 0.36 C ATOM 289 CD1 LEU A 18 2.241 -0.551 -0.224 1.00 0.40 C ATOM 290 CD2 LEU A 18 1.848 -0.325 -2.678 1.00 0.40 C ATOM 0 H LEU A 18 -2.091 1.063 -0.886 1.00 0.29 H new ATOM 0 HA LEU A 18 -0.415 -0.682 -2.492 1.00 0.30 H new ATOM 0 HB2 LEU A 18 0.026 1.680 -1.597 1.00 0.31 H new ATOM 0 HB3 LEU A 18 0.148 0.992 0.010 1.00 0.31 H new ATOM 0 HG LEU A 18 2.352 1.292 -1.343 1.00 0.36 H new ATOM 0 HD11 LEU A 18 3.278 -0.824 -0.420 1.00 0.40 H new ATOM 0 HD12 LEU A 18 2.175 -0.048 0.741 1.00 0.40 H new ATOM 0 HD13 LEU A 18 1.626 -1.451 -0.207 1.00 0.40 H new ATOM 0 HD21 LEU A 18 2.887 -0.595 -2.867 1.00 0.40 H new ATOM 0 HD22 LEU A 18 1.236 -1.227 -2.663 1.00 0.40 H new ATOM 0 HD23 LEU A 18 1.496 0.339 -3.468 1.00 0.40 H new ATOM 302 N LEU A 19 -1.201 -1.531 0.574 1.00 0.27 N ATOM 303 CA LEU A 19 -1.155 -2.667 1.527 1.00 0.28 C ATOM 304 C LEU A 19 -1.952 -3.812 0.923 1.00 0.28 C ATOM 305 O LEU A 19 -1.492 -4.935 0.875 1.00 0.29 O ATOM 306 CB LEU A 19 -1.798 -2.171 2.819 1.00 0.29 C ATOM 307 CG LEU A 19 -0.908 -1.109 3.475 1.00 0.32 C ATOM 308 CD1 LEU A 19 -1.679 -0.415 4.597 1.00 0.38 C ATOM 309 CD2 LEU A 19 0.336 -1.776 4.064 1.00 0.45 C ATOM 0 H LEU A 19 -1.807 -0.758 0.849 1.00 0.27 H new ATOM 0 HA LEU A 19 -0.142 -3.017 1.727 1.00 0.28 H new ATOM 0 HB2 LEU A 19 -2.782 -1.752 2.608 1.00 0.29 H new ATOM 0 HB3 LEU A 19 -1.947 -3.006 3.504 1.00 0.29 H new ATOM 0 HG LEU A 19 -0.613 -0.376 2.724 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -1.044 0.339 5.062 1.00 0.38 H new ATOM 0 HD12 LEU A 19 -2.569 0.062 4.186 1.00 0.38 H new ATOM 0 HD13 LEU A 19 -1.975 -1.151 5.345 1.00 0.38 H new ATOM 0 HD21 LEU A 19 0.968 -1.020 4.530 1.00 0.45 H new ATOM 0 HD22 LEU A 19 0.036 -2.510 4.812 1.00 0.45 H new ATOM 0 HD23 LEU A 19 0.892 -2.274 3.270 1.00 0.45 H new ATOM 321 N SER A 20 -3.124 -3.529 0.392 1.00 0.29 N ATOM 322 CA SER A 20 -3.891 -4.614 -0.280 1.00 0.30 C ATOM 323 C SER A 20 -3.000 -5.141 -1.407 1.00 0.29 C ATOM 324 O SER A 20 -2.937 -6.328 -1.678 1.00 0.30 O ATOM 325 CB SER A 20 -5.153 -3.949 -0.835 1.00 0.34 C ATOM 326 OG SER A 20 -5.873 -4.881 -1.637 1.00 0.64 O ATOM 0 H SER A 20 -3.568 -2.611 0.398 1.00 0.29 H new ATOM 0 HA SER A 20 -4.167 -5.441 0.374 1.00 0.30 H new ATOM 0 HB2 SER A 20 -5.781 -3.598 -0.016 1.00 0.34 H new ATOM 0 HB3 SER A 20 -4.884 -3.075 -1.428 1.00 0.34 H new ATOM 0 HG SER A 20 -6.681 -4.453 -1.990 1.00 0.64 H new ATOM 332 N ALA A 21 -2.264 -4.245 -2.030 1.00 0.30 N ATOM 333 CA ALA A 21 -1.333 -4.657 -3.105 1.00 0.30 C ATOM 334 C ALA A 21 -0.241 -5.535 -2.518 1.00 0.29 C ATOM 335 O ALA A 21 0.064 -6.599 -3.023 1.00 0.30 O ATOM 336 CB ALA A 21 -0.745 -3.357 -3.642 1.00 0.33 C ATOM 0 H ALA A 21 -2.277 -3.245 -1.830 1.00 0.30 H new ATOM 0 HA ALA A 21 -1.825 -5.229 -3.891 1.00 0.30 H new ATOM 0 HB1 ALA A 21 -0.043 -3.580 -4.445 1.00 0.33 H new ATOM 0 HB2 ALA A 21 -1.547 -2.726 -4.026 1.00 0.33 H new ATOM 0 HB3 ALA A 21 -0.225 -2.834 -2.839 1.00 0.33 H new ATOM 342 N VAL A 22 0.327 -5.102 -1.436 1.00 0.27 N ATOM 343 CA VAL A 22 1.388 -5.901 -0.773 1.00 0.27 C ATOM 344 C VAL A 22 0.788 -7.192 -0.235 1.00 0.25 C ATOM 345 O VAL A 22 1.370 -8.251 -0.344 1.00 0.26 O ATOM 346 CB VAL A 22 1.872 -4.989 0.336 1.00 0.28 C ATOM 347 CG1 VAL A 22 1.415 -5.506 1.707 1.00 0.29 C ATOM 348 CG2 VAL A 22 3.391 -4.935 0.285 1.00 0.31 C ATOM 0 H VAL A 22 0.101 -4.220 -0.976 1.00 0.27 H new ATOM 0 HA VAL A 22 2.202 -6.202 -1.432 1.00 0.27 H new ATOM 0 HB VAL A 22 1.451 -3.993 0.195 1.00 0.28 H new ATOM 0 HG11 VAL A 22 1.774 -4.835 2.487 1.00 0.29 H new ATOM 0 HG12 VAL A 22 0.326 -5.546 1.736 1.00 0.29 H new ATOM 0 HG13 VAL A 22 1.819 -6.505 1.873 1.00 0.29 H new ATOM 0 HG21 VAL A 22 3.759 -4.282 1.077 1.00 0.31 H new ATOM 0 HG22 VAL A 22 3.796 -5.938 0.424 1.00 0.31 H new ATOM 0 HG23 VAL A 22 3.709 -4.546 -0.682 1.00 0.31 H new ATOM 358 N GLY A 23 -0.401 -7.111 0.304 1.00 0.26 N ATOM 359 CA GLY A 23 -1.080 -8.339 0.805 1.00 0.27 C ATOM 360 C GLY A 23 -1.181 -9.318 -0.363 1.00 0.25 C ATOM 361 O GLY A 23 -1.254 -10.507 -0.189 1.00 0.27 O ATOM 0 H GLY A 23 -0.930 -6.246 0.418 1.00 0.26 H new ATOM 0 HA2 GLY A 23 -0.516 -8.780 1.627 1.00 0.27 H new ATOM 0 HA3 GLY A 23 -2.071 -8.099 1.190 1.00 0.27 H new ATOM 365 N SER A 24 -1.142 -8.812 -1.564 1.00 0.25 N ATOM 366 CA SER A 24 -1.198 -9.716 -2.754 1.00 0.27 C ATOM 367 C SER A 24 0.224 -9.985 -3.274 1.00 0.24 C ATOM 368 O SER A 24 0.499 -11.001 -3.875 1.00 0.25 O ATOM 369 CB SER A 24 -2.022 -8.961 -3.797 1.00 0.32 C ATOM 370 OG SER A 24 -2.101 -9.741 -4.986 1.00 0.51 O ATOM 0 H SER A 24 -1.074 -7.817 -1.776 1.00 0.25 H new ATOM 0 HA SER A 24 -1.641 -10.684 -2.519 1.00 0.27 H new ATOM 0 HB2 SER A 24 -3.022 -8.761 -3.412 1.00 0.32 H new ATOM 0 HB3 SER A 24 -1.563 -7.996 -4.011 1.00 0.32 H new ATOM 0 HG SER A 24 -2.630 -9.261 -5.657 1.00 0.51 H new