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 Single : A 16 LYS NZ :NH3+ 152:sc= -0.772 (180deg=-1.91!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 107:sc= 1.07 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.867 6.062 3.321 1.00 0.31 N ATOM 195 CA PRO A 13 -7.437 6.072 1.943 1.00 0.31 C ATOM 196 C PRO A 13 -6.335 6.044 0.858 1.00 0.31 C ATOM 197 O PRO A 13 -6.442 6.716 -0.151 1.00 0.32 O ATOM 198 CB PRO A 13 -8.198 7.395 1.893 1.00 0.32 C ATOM 199 CG PRO A 13 -7.526 8.287 2.893 1.00 0.31 C ATOM 200 CD PRO A 13 -6.774 7.417 3.873 1.00 0.31 C ATOM 0 HA PRO A 13 -8.057 5.197 1.746 1.00 0.31 H new ATOM 0 HB2 PRO A 13 -8.162 7.830 0.894 1.00 0.32 H new ATOM 0 HB3 PRO A 13 -9.250 7.251 2.141 1.00 0.32 H new ATOM 0 HG2 PRO A 13 -6.843 8.973 2.392 1.00 0.31 H new ATOM 0 HG3 PRO A 13 -8.264 8.897 3.415 1.00 0.31 H new ATOM 0 HD2 PRO A 13 -5.736 7.735 3.968 1.00 0.31 H new ATOM 0 HD3 PRO A 13 -7.216 7.470 4.868 1.00 0.31 H new ATOM 208 N LEU A 14 -5.280 5.283 1.051 1.00 0.31 N ATOM 209 CA LEU A 14 -4.183 5.237 0.029 1.00 0.32 C ATOM 210 C LEU A 14 -3.171 4.129 0.361 1.00 0.33 C ATOM 211 O LEU A 14 -2.953 3.212 -0.413 1.00 0.34 O ATOM 212 CB LEU A 14 -3.513 6.612 0.144 1.00 0.30 C ATOM 213 CG LEU A 14 -2.998 7.107 -1.205 1.00 0.35 C ATOM 214 CD1 LEU A 14 -1.751 6.322 -1.614 1.00 0.48 C ATOM 215 CD2 LEU A 14 -4.077 6.944 -2.277 1.00 0.44 C ATOM 0 H LEU A 14 -5.132 4.694 1.870 1.00 0.31 H new ATOM 0 HA LEU A 14 -4.558 5.025 -0.972 1.00 0.32 H new ATOM 0 HB2 LEU A 14 -4.226 7.331 0.547 1.00 0.30 H new ATOM 0 HB3 LEU A 14 -2.685 6.555 0.850 1.00 0.30 H new ATOM 0 HG LEU A 14 -2.744 8.163 -1.111 1.00 0.35 H new ATOM 0 HD11 LEU A 14 -1.393 6.684 -2.578 1.00 0.48 H new ATOM 0 HD12 LEU A 14 -0.973 6.458 -0.863 1.00 0.48 H new ATOM 0 HD13 LEU A 14 -1.997 5.263 -1.693 1.00 0.48 H new ATOM 0 HD21 LEU A 14 -3.696 7.301 -3.234 1.00 0.44 H new ATOM 0 HD22 LEU A 14 -4.348 5.892 -2.364 1.00 0.44 H new ATOM 0 HD23 LEU A 14 -4.957 7.523 -1.998 1.00 0.44 H new ATOM 227 N PHE A 15 -2.551 4.210 1.511 1.00 0.34 N ATOM 228 CA PHE A 15 -1.538 3.174 1.903 1.00 0.36 C ATOM 229 C PHE A 15 -2.161 1.788 1.941 1.00 0.34 C ATOM 230 O PHE A 15 -1.608 0.855 1.407 1.00 0.36 O ATOM 231 CB PHE A 15 -1.078 3.557 3.295 1.00 0.39 C ATOM 232 CG PHE A 15 0.381 3.943 3.264 1.00 0.47 C ATOM 233 CD1 PHE A 15 0.764 5.189 2.754 1.00 0.53 C ATOM 234 CD2 PHE A 15 1.352 3.055 3.743 1.00 0.62 C ATOM 235 CE1 PHE A 15 2.116 5.548 2.723 1.00 0.66 C ATOM 236 CE2 PHE A 15 2.705 3.414 3.712 1.00 0.75 C ATOM 237 CZ PHE A 15 3.087 4.661 3.201 1.00 0.74 C ATOM 0 H PHE A 15 -2.700 4.948 2.199 1.00 0.34 H new ATOM 0 HA PHE A 15 -0.718 3.141 1.186 1.00 0.36 H new ATOM 0 HB2 PHE A 15 -1.676 4.388 3.669 1.00 0.39 H new ATOM 0 HB3 PHE A 15 -1.228 2.722 3.980 1.00 0.39 H new ATOM 0 HD1 PHE A 15 0.015 5.874 2.384 1.00 0.53 H new ATOM 0 HD2 PHE A 15 1.057 2.093 4.136 1.00 0.62 H new ATOM 0 HE1 PHE A 15 2.410 6.510 2.330 1.00 0.66 H new ATOM 0 HE2 PHE A 15 3.454 2.730 4.082 1.00 0.75 H new ATOM 0 HZ PHE A 15 4.131 4.938 3.176 1.00 0.74 H new ATOM 247 N LYS A 16 -3.306 1.636 2.560 1.00 0.32 N ATOM 248 CA LYS A 16 -3.944 0.283 2.602 1.00 0.31 C ATOM 249 C LYS A 16 -4.068 -0.280 1.176 1.00 0.30 C ATOM 250 O LYS A 16 -4.171 -1.472 0.989 1.00 0.30 O ATOM 251 CB LYS A 16 -5.312 0.480 3.274 1.00 0.31 C ATOM 252 CG LYS A 16 -6.438 0.481 2.234 1.00 0.29 C ATOM 253 CD LYS A 16 -6.275 1.698 1.324 1.00 0.30 C ATOM 254 CE LYS A 16 -7.651 2.213 0.875 1.00 0.34 C ATOM 255 NZ LYS A 16 -8.325 2.690 2.119 1.00 0.34 N ATOM 0 H LYS A 16 -3.821 2.379 3.032 1.00 0.32 H new ATOM 0 HA LYS A 16 -3.353 -0.440 3.164 1.00 0.31 H new ATOM 0 HB2 LYS A 16 -5.483 -0.315 4.000 1.00 0.31 H new ATOM 0 HB3 LYS A 16 -5.319 1.421 3.824 1.00 0.31 H new ATOM 0 HG2 LYS A 16 -6.407 -0.436 1.645 1.00 0.29 H new ATOM 0 HG3 LYS A 16 -7.408 0.509 2.730 1.00 0.29 H new ATOM 0 HD2 LYS A 16 -5.738 2.486 1.852 1.00 0.30 H new ATOM 0 HD3 LYS A 16 -5.676 1.432 0.453 1.00 0.30 H new ATOM 0 HE2 LYS A 16 -7.550 3.020 0.149 1.00 0.34 H new ATOM 0 HE3 LYS A 16 -8.228 1.423 0.395 1.00 0.34 H new ATOM 0 HZ1 LYS A 16 -9.000 3.445 1.881 1.00 0.34 H new ATOM 0 HZ2 LYS A 16 -8.833 1.899 2.564 1.00 0.34 H new ATOM 0 HZ3 LYS A 16 -7.612 3.059 2.780 1.00 0.34 H new ATOM 269 N THR A 17 -4.011 0.565 0.168 1.00 0.31 N ATOM 270 CA THR A 17 -4.069 0.068 -1.234 1.00 0.31 C ATOM 271 C THR A 17 -2.669 -0.417 -1.569 1.00 0.33 C ATOM 272 O THR A 17 -2.483 -1.475 -2.134 1.00 0.34 O ATOM 273 CB THR A 17 -4.494 1.267 -2.101 1.00 0.31 C ATOM 274 OG1 THR A 17 -5.549 0.861 -2.962 1.00 0.31 O ATOM 275 CG2 THR A 17 -3.322 1.769 -2.950 1.00 0.37 C ATOM 0 H THR A 17 -3.927 1.577 0.264 1.00 0.31 H new ATOM 0 HA THR A 17 -4.773 -0.748 -1.397 1.00 0.31 H new ATOM 0 HB THR A 17 -4.822 2.075 -1.447 1.00 0.31 H new ATOM 0 HG1 THR A 17 -5.828 1.619 -3.517 1.00 0.31 H new ATOM 0 HG21 THR A 17 -3.647 2.616 -3.554 1.00 0.37 H new ATOM 0 HG22 THR A 17 -2.507 2.080 -2.297 1.00 0.37 H new ATOM 0 HG23 THR A 17 -2.977 0.968 -3.604 1.00 0.37 H new ATOM 283 N LEU A 18 -1.678 0.326 -1.139 1.00 0.36 N ATOM 284 CA LEU A 18 -0.283 -0.120 -1.341 1.00 0.38 C ATOM 285 C LEU A 18 -0.083 -1.332 -0.438 1.00 0.37 C ATOM 286 O LEU A 18 0.601 -2.281 -0.778 1.00 0.39 O ATOM 287 CB LEU A 18 0.602 1.054 -0.910 1.00 0.42 C ATOM 288 CG LEU A 18 1.853 1.083 -1.793 1.00 0.49 C ATOM 289 CD1 LEU A 18 2.589 -0.254 -1.679 1.00 0.54 C ATOM 290 CD2 LEU A 18 1.440 1.308 -3.250 1.00 0.57 C ATOM 0 H LEU A 18 -1.784 1.219 -0.659 1.00 0.36 H new ATOM 0 HA LEU A 18 -0.044 -0.397 -2.368 1.00 0.38 H new ATOM 0 HB2 LEU A 18 0.054 1.992 -1.001 1.00 0.42 H new ATOM 0 HB3 LEU A 18 0.883 0.949 0.138 1.00 0.42 H new ATOM 0 HG LEU A 18 2.509 1.890 -1.467 1.00 0.49 H new ATOM 0 HD11 LEU A 18 3.479 -0.234 -2.307 1.00 0.54 H new ATOM 0 HD12 LEU A 18 2.880 -0.422 -0.642 1.00 0.54 H new ATOM 0 HD13 LEU A 18 1.932 -1.060 -2.006 1.00 0.54 H new ATOM 0 HD21 LEU A 18 2.329 1.329 -3.881 1.00 0.57 H new ATOM 0 HD22 LEU A 18 0.786 0.498 -3.572 1.00 0.57 H new ATOM 0 HD23 LEU A 18 0.911 2.257 -3.336 1.00 0.57 H new ATOM 302 N LEU A 19 -0.744 -1.329 0.698 1.00 0.35 N ATOM 303 CA LEU A 19 -0.656 -2.505 1.596 1.00 0.35 C ATOM 304 C LEU A 19 -1.423 -3.642 0.931 1.00 0.32 C ATOM 305 O LEU A 19 -0.966 -4.765 0.880 1.00 0.32 O ATOM 306 CB LEU A 19 -1.328 -2.101 2.902 1.00 0.35 C ATOM 307 CG LEU A 19 -0.512 -1.012 3.606 1.00 0.40 C ATOM 308 CD1 LEU A 19 -1.274 -0.521 4.838 1.00 0.44 C ATOM 309 CD2 LEU A 19 0.835 -1.583 4.047 1.00 0.46 C ATOM 0 H LEU A 19 -1.333 -0.566 1.031 1.00 0.35 H new ATOM 0 HA LEU A 19 0.369 -2.824 1.785 1.00 0.35 H new ATOM 0 HB2 LEU A 19 -2.336 -1.738 2.703 1.00 0.35 H new ATOM 0 HB3 LEU A 19 -1.425 -2.970 3.553 1.00 0.35 H new ATOM 0 HG LEU A 19 -0.350 -0.183 2.917 1.00 0.40 H new ATOM 0 HD11 LEU A 19 -0.694 0.254 5.340 1.00 0.44 H new ATOM 0 HD12 LEU A 19 -2.237 -0.112 4.531 1.00 0.44 H new ATOM 0 HD13 LEU A 19 -1.435 -1.354 5.522 1.00 0.44 H new ATOM 0 HD21 LEU A 19 1.413 -0.806 4.547 1.00 0.46 H new ATOM 0 HD22 LEU A 19 0.671 -2.413 4.734 1.00 0.46 H new ATOM 0 HD23 LEU A 19 1.383 -1.938 3.174 1.00 0.46 H new ATOM 321 N SER A 20 -2.574 -3.341 0.364 1.00 0.30 N ATOM 322 CA SER A 20 -3.334 -4.400 -0.355 1.00 0.29 C ATOM 323 C SER A 20 -2.464 -4.866 -1.515 1.00 0.30 C ATOM 324 O SER A 20 -2.415 -6.036 -1.838 1.00 0.29 O ATOM 325 CB SER A 20 -4.614 -3.737 -0.865 1.00 0.30 C ATOM 326 OG SER A 20 -5.427 -3.372 0.244 1.00 0.30 O ATOM 0 H SER A 20 -3.008 -2.418 0.372 1.00 0.30 H new ATOM 0 HA SER A 20 -3.584 -5.257 0.270 1.00 0.29 H new ATOM 0 HB2 SER A 20 -4.370 -2.855 -1.458 1.00 0.30 H new ATOM 0 HB3 SER A 20 -5.156 -4.420 -1.519 1.00 0.30 H new ATOM 0 HG SER A 20 -5.398 -2.400 0.365 1.00 0.30 H new ATOM 332 N ALA A 21 -1.734 -3.951 -2.116 1.00 0.34 N ATOM 333 CA ALA A 21 -0.827 -4.338 -3.221 1.00 0.36 C ATOM 334 C ALA A 21 0.233 -5.284 -2.681 1.00 0.35 C ATOM 335 O ALA A 21 0.545 -6.302 -3.271 1.00 0.36 O ATOM 336 CB ALA A 21 -0.198 -3.036 -3.699 1.00 0.42 C ATOM 0 H ALA A 21 -1.735 -2.958 -1.882 1.00 0.34 H new ATOM 0 HA ALA A 21 -1.342 -4.848 -4.035 1.00 0.36 H new ATOM 0 HB1 ALA A 21 0.489 -3.243 -4.520 1.00 0.42 H new ATOM 0 HB2 ALA A 21 -0.980 -2.359 -4.042 1.00 0.42 H new ATOM 0 HB3 ALA A 21 0.348 -2.573 -2.877 1.00 0.42 H new ATOM 342 N VAL A 22 0.756 -4.966 -1.535 1.00 0.35 N ATOM 343 CA VAL A 22 1.772 -5.842 -0.903 1.00 0.36 C ATOM 344 C VAL A 22 1.088 -7.118 -0.430 1.00 0.29 C ATOM 345 O VAL A 22 1.602 -8.208 -0.581 1.00 0.28 O ATOM 346 CB VAL A 22 2.285 -5.001 0.250 1.00 0.40 C ATOM 347 CG1 VAL A 22 1.881 -5.616 1.596 1.00 0.41 C ATOM 348 CG2 VAL A 22 3.801 -4.915 0.153 1.00 0.48 C ATOM 0 H VAL A 22 0.520 -4.128 -1.004 1.00 0.35 H new ATOM 0 HA VAL A 22 2.583 -6.155 -1.560 1.00 0.36 H new ATOM 0 HB VAL A 22 1.847 -4.004 0.191 1.00 0.40 H new ATOM 0 HG11 VAL A 22 2.260 -4.995 2.408 1.00 0.41 H new ATOM 0 HG12 VAL A 22 0.794 -5.672 1.659 1.00 0.41 H new ATOM 0 HG13 VAL A 22 2.301 -6.618 1.679 1.00 0.41 H new ATOM 0 HG21 VAL A 22 4.185 -4.313 0.976 1.00 0.48 H new ATOM 0 HG22 VAL A 22 4.226 -5.917 0.207 1.00 0.48 H new ATOM 0 HG23 VAL A 22 4.079 -4.454 -0.794 1.00 0.48 H new ATOM 358 N GLY A 23 -0.103 -6.981 0.094 1.00 0.28 N ATOM 359 CA GLY A 23 -0.874 -8.178 0.531 1.00 0.24 C ATOM 360 C GLY A 23 -1.055 -9.086 -0.686 1.00 0.21 C ATOM 361 O GLY A 23 -1.286 -10.262 -0.565 1.00 0.20 O ATOM 0 H GLY A 23 -0.574 -6.088 0.237 1.00 0.28 H new ATOM 0 HA2 GLY A 23 -0.345 -8.704 1.325 1.00 0.24 H new ATOM 0 HA3 GLY A 23 -1.842 -7.882 0.935 1.00 0.24 H new ATOM 365 N SER A 24 -0.906 -8.543 -1.864 1.00 0.23 N ATOM 366 CA SER A 24 -1.028 -9.373 -3.099 1.00 0.25 C ATOM 367 C SER A 24 0.374 -9.733 -3.609 1.00 0.28 C ATOM 368 O SER A 24 0.573 -10.721 -4.273 1.00 0.30 O ATOM 369 CB SER A 24 -1.760 -8.492 -4.112 1.00 0.31 C ATOM 370 OG SER A 24 -2.604 -9.307 -4.920 1.00 0.41 O ATOM 0 H SER A 24 -0.704 -7.556 -2.026 1.00 0.23 H new ATOM 0 HA SER A 24 -1.565 -10.306 -2.925 1.00 0.25 H new ATOM 0 HB2 SER A 24 -2.351 -7.737 -3.594 1.00 0.31 H new ATOM 0 HB3 SER A 24 -1.041 -7.961 -4.736 1.00 0.31 H new ATOM 0 HG SER A 24 -3.076 -8.746 -5.570 1.00 0.41 H new