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+ 162:sc= 0.408! (180deg=0) USER MOD Set 1.2: A 17 THR OG1 : rot 0:sc= 0.674 USER MOD Single : A 20 SER OG : rot 101:sc= 1.07 USER MOD Single : A 24 SER OG : rot -43:sc= 0.878 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.748 5.955 3.288 1.00 0.22 N ATOM 195 CA PRO A 13 -7.404 5.980 1.947 1.00 0.23 C ATOM 196 C PRO A 13 -6.392 5.909 0.780 1.00 0.21 C ATOM 197 O PRO A 13 -6.706 6.288 -0.331 1.00 0.36 O ATOM 198 CB PRO A 13 -8.127 7.323 1.937 1.00 0.25 C ATOM 199 CG PRO A 13 -7.372 8.195 2.893 1.00 0.25 C ATOM 200 CD PRO A 13 -6.630 7.302 3.857 1.00 0.23 C ATOM 0 HA PRO A 13 -8.057 5.119 1.803 1.00 0.23 H new ATOM 0 HB2 PRO A 13 -8.137 7.755 0.936 1.00 0.25 H new ATOM 0 HB3 PRO A 13 -9.166 7.211 2.246 1.00 0.25 H new ATOM 0 HG2 PRO A 13 -6.674 8.836 2.354 1.00 0.25 H new ATOM 0 HG3 PRO A 13 -8.056 8.851 3.431 1.00 0.25 H new ATOM 0 HD2 PRO A 13 -5.586 7.602 3.950 1.00 0.23 H new ATOM 0 HD3 PRO A 13 -7.066 7.349 4.855 1.00 0.23 H new ATOM 208 N LEU A 14 -5.195 5.432 1.009 1.00 0.18 N ATOM 209 CA LEU A 14 -4.184 5.365 -0.100 1.00 0.15 C ATOM 210 C LEU A 14 -3.167 4.247 0.162 1.00 0.16 C ATOM 211 O LEU A 14 -3.024 3.322 -0.618 1.00 0.18 O ATOM 212 CB LEU A 14 -3.489 6.729 -0.041 1.00 0.15 C ATOM 213 CG LEU A 14 -3.268 7.311 -1.436 1.00 0.22 C ATOM 214 CD1 LEU A 14 -2.357 6.390 -2.247 1.00 0.38 C ATOM 215 CD2 LEU A 14 -4.608 7.466 -2.157 1.00 0.37 C ATOM 0 H LEU A 14 -4.871 5.086 1.912 1.00 0.18 H new ATOM 0 HA LEU A 14 -4.637 5.154 -1.069 1.00 0.15 H new ATOM 0 HB2 LEU A 14 -4.091 7.419 0.550 1.00 0.15 H new ATOM 0 HB3 LEU A 14 -2.530 6.627 0.467 1.00 0.15 H new ATOM 0 HG LEU A 14 -2.797 8.289 -1.338 1.00 0.22 H new ATOM 0 HD11 LEU A 14 -2.204 6.812 -3.240 1.00 0.38 H new ATOM 0 HD12 LEU A 14 -1.396 6.293 -1.742 1.00 0.38 H new ATOM 0 HD13 LEU A 14 -2.820 5.408 -2.337 1.00 0.38 H new ATOM 0 HD21 LEU A 14 -4.441 7.882 -3.151 1.00 0.37 H new ATOM 0 HD22 LEU A 14 -5.087 6.491 -2.247 1.00 0.37 H new ATOM 0 HD23 LEU A 14 -5.252 8.136 -1.587 1.00 0.37 H new ATOM 227 N PHE A 15 -2.461 4.331 1.256 1.00 0.17 N ATOM 228 CA PHE A 15 -1.442 3.283 1.579 1.00 0.19 C ATOM 229 C PHE A 15 -2.095 1.908 1.680 1.00 0.20 C ATOM 230 O PHE A 15 -1.598 0.953 1.134 1.00 0.22 O ATOM 231 CB PHE A 15 -0.877 3.682 2.926 1.00 0.21 C ATOM 232 CG PHE A 15 0.514 4.252 2.755 1.00 0.25 C ATOM 233 CD1 PHE A 15 0.682 5.532 2.213 1.00 0.31 C ATOM 234 CD2 PHE A 15 1.632 3.502 3.137 1.00 0.42 C ATOM 235 CE1 PHE A 15 1.969 6.060 2.052 1.00 0.40 C ATOM 236 CE2 PHE A 15 2.919 4.030 2.975 1.00 0.49 C ATOM 237 CZ PHE A 15 3.088 5.310 2.432 1.00 0.44 C ATOM 0 H PHE A 15 -2.543 5.080 1.943 1.00 0.17 H new ATOM 0 HA PHE A 15 -0.675 3.218 0.807 1.00 0.19 H new ATOM 0 HB2 PHE A 15 -1.526 4.420 3.398 1.00 0.21 H new ATOM 0 HB3 PHE A 15 -0.845 2.816 3.587 1.00 0.21 H new ATOM 0 HD1 PHE A 15 -0.181 6.112 1.919 1.00 0.31 H new ATOM 0 HD2 PHE A 15 1.502 2.515 3.557 1.00 0.42 H new ATOM 0 HE1 PHE A 15 2.098 7.047 1.634 1.00 0.40 H new ATOM 0 HE2 PHE A 15 3.781 3.450 3.269 1.00 0.49 H new ATOM 0 HZ PHE A 15 4.080 5.718 2.307 1.00 0.44 H new ATOM 247 N LYS A 16 -3.211 1.801 2.362 1.00 0.21 N ATOM 248 CA LYS A 16 -3.903 0.473 2.478 1.00 0.23 C ATOM 249 C LYS A 16 -4.074 -0.170 1.093 1.00 0.22 C ATOM 250 O LYS A 16 -4.232 -1.369 0.969 1.00 0.24 O ATOM 251 CB LYS A 16 -5.262 0.787 3.116 1.00 0.25 C ATOM 252 CG LYS A 16 -6.372 0.855 2.051 1.00 0.25 C ATOM 253 CD LYS A 16 -6.101 2.020 1.090 1.00 0.23 C ATOM 254 CE LYS A 16 -7.418 2.670 0.662 1.00 0.26 C ATOM 255 NZ LYS A 16 -7.211 3.056 -0.772 1.00 0.25 N ATOM 0 H LYS A 16 -3.673 2.573 2.843 1.00 0.21 H new ATOM 0 HA LYS A 16 -3.333 -0.239 3.075 1.00 0.23 H new ATOM 0 HB2 LYS A 16 -5.507 0.022 3.853 1.00 0.25 H new ATOM 0 HB3 LYS A 16 -5.206 1.736 3.649 1.00 0.25 H new ATOM 0 HG2 LYS A 16 -6.415 -0.083 1.497 1.00 0.25 H new ATOM 0 HG3 LYS A 16 -7.342 0.986 2.531 1.00 0.25 H new ATOM 0 HD2 LYS A 16 -5.463 2.759 1.574 1.00 0.23 H new ATOM 0 HD3 LYS A 16 -5.563 1.660 0.213 1.00 0.23 H new ATOM 0 HE2 LYS A 16 -8.253 1.977 0.768 1.00 0.26 H new ATOM 0 HE3 LYS A 16 -7.646 3.541 1.276 1.00 0.26 H new ATOM 0 HZ1 LYS A 16 -8.133 3.221 -1.224 1.00 0.25 H new ATOM 0 HZ2 LYS A 16 -6.642 3.925 -0.819 1.00 0.25 H new ATOM 0 HZ3 LYS A 16 -6.714 2.290 -1.270 1.00 0.25 H new ATOM 269 N THR A 17 -4.023 0.620 0.054 1.00 0.21 N ATOM 270 CA THR A 17 -4.155 0.079 -1.317 1.00 0.21 C ATOM 271 C THR A 17 -2.780 -0.383 -1.736 1.00 0.21 C ATOM 272 O THR A 17 -2.601 -1.486 -2.210 1.00 0.23 O ATOM 273 CB THR A 17 -4.641 1.249 -2.168 1.00 0.20 C ATOM 274 OG1 THR A 17 -6.059 1.354 -2.054 1.00 0.24 O ATOM 275 CG2 THR A 17 -4.241 1.010 -3.619 1.00 0.21 C ATOM 0 H THR A 17 -3.893 1.630 0.105 1.00 0.21 H new ATOM 0 HA THR A 17 -4.846 -0.759 -1.410 1.00 0.21 H new ATOM 0 HB THR A 17 -4.189 2.179 -1.824 1.00 0.20 H new ATOM 0 HG1 THR A 17 -6.392 0.651 -1.458 1.00 0.24 H new ATOM 0 HG21 THR A 17 -4.585 1.842 -4.233 1.00 0.21 H new ATOM 0 HG22 THR A 17 -3.156 0.932 -3.689 1.00 0.21 H new ATOM 0 HG23 THR A 17 -4.695 0.085 -3.974 1.00 0.21 H new ATOM 283 N LEU A 18 -1.788 0.424 -1.464 1.00 0.21 N ATOM 284 CA LEU A 18 -0.405 -0.009 -1.744 1.00 0.23 C ATOM 285 C LEU A 18 -0.130 -1.179 -0.803 1.00 0.24 C ATOM 286 O LEU A 18 0.618 -2.090 -1.106 1.00 0.28 O ATOM 287 CB LEU A 18 0.484 1.194 -1.413 1.00 0.25 C ATOM 288 CG LEU A 18 1.784 1.092 -2.214 1.00 0.53 C ATOM 289 CD1 LEU A 18 2.617 -0.074 -1.680 1.00 0.93 C ATOM 290 CD2 LEU A 18 1.456 0.844 -3.690 1.00 0.84 C ATOM 0 H LEU A 18 -1.883 1.357 -1.063 1.00 0.21 H new ATOM 0 HA LEU A 18 -0.227 -0.323 -2.773 1.00 0.23 H new ATOM 0 HB2 LEU A 18 -0.034 2.122 -1.654 1.00 0.25 H new ATOM 0 HB3 LEU A 18 0.701 1.218 -0.345 1.00 0.25 H new ATOM 0 HG LEU A 18 2.346 2.021 -2.116 1.00 0.53 H new ATOM 0 HD11 LEU A 18 3.544 -0.149 -2.249 1.00 0.93 H new ATOM 0 HD12 LEU A 18 2.849 0.096 -0.629 1.00 0.93 H new ATOM 0 HD13 LEU A 18 2.053 -1.001 -1.782 1.00 0.93 H new ATOM 0 HD21 LEU A 18 2.382 0.771 -4.261 1.00 0.84 H new ATOM 0 HD22 LEU A 18 0.896 -0.086 -3.787 1.00 0.84 H new ATOM 0 HD23 LEU A 18 0.857 1.670 -4.073 1.00 0.84 H new ATOM 302 N LEU A 19 -0.799 -1.178 0.328 1.00 0.24 N ATOM 303 CA LEU A 19 -0.647 -2.300 1.286 1.00 0.27 C ATOM 304 C LEU A 19 -1.419 -3.483 0.726 1.00 0.27 C ATOM 305 O LEU A 19 -0.921 -4.586 0.673 1.00 0.29 O ATOM 306 CB LEU A 19 -1.270 -1.823 2.589 1.00 0.29 C ATOM 307 CG LEU A 19 -0.174 -1.428 3.584 1.00 0.32 C ATOM 308 CD1 LEU A 19 0.636 -0.253 3.033 1.00 0.35 C ATOM 309 CD2 LEU A 19 -0.822 -1.015 4.906 1.00 0.36 C ATOM 0 H LEU A 19 -1.443 -0.443 0.621 1.00 0.24 H new ATOM 0 HA LEU A 19 0.390 -2.596 1.446 1.00 0.27 H new ATOM 0 HB2 LEU A 19 -1.923 -0.971 2.398 1.00 0.29 H new ATOM 0 HB3 LEU A 19 -1.891 -2.612 3.014 1.00 0.29 H new ATOM 0 HG LEU A 19 0.490 -2.278 3.742 1.00 0.32 H new ATOM 0 HD11 LEU A 19 1.413 0.020 3.747 1.00 0.35 H new ATOM 0 HD12 LEU A 19 1.097 -0.540 2.088 1.00 0.35 H new ATOM 0 HD13 LEU A 19 -0.024 0.599 2.870 1.00 0.35 H new ATOM 0 HD21 LEU A 19 -0.047 -0.733 5.619 1.00 0.36 H new ATOM 0 HD22 LEU A 19 -1.486 -0.167 4.737 1.00 0.36 H new ATOM 0 HD23 LEU A 19 -1.396 -1.851 5.306 1.00 0.36 H new ATOM 321 N SER A 20 -2.623 -3.244 0.246 1.00 0.27 N ATOM 322 CA SER A 20 -3.389 -4.356 -0.379 1.00 0.27 C ATOM 323 C SER A 20 -2.557 -4.854 -1.554 1.00 0.27 C ATOM 324 O SER A 20 -2.497 -6.036 -1.838 1.00 0.27 O ATOM 325 CB SER A 20 -4.706 -3.744 -0.862 1.00 0.29 C ATOM 326 OG SER A 20 -5.469 -3.320 0.263 1.00 0.30 O ATOM 0 H SER A 20 -3.094 -2.340 0.263 1.00 0.27 H new ATOM 0 HA SER A 20 -3.592 -5.187 0.297 1.00 0.27 H new ATOM 0 HB2 SER A 20 -4.507 -2.898 -1.521 1.00 0.29 H new ATOM 0 HB3 SER A 20 -5.269 -4.475 -1.443 1.00 0.29 H new ATOM 0 HG SER A 20 -5.373 -2.351 0.377 1.00 0.30 H new ATOM 332 N ALA A 21 -1.868 -3.943 -2.213 1.00 0.27 N ATOM 333 CA ALA A 21 -0.993 -4.339 -3.335 1.00 0.27 C ATOM 334 C ALA A 21 0.135 -5.200 -2.797 1.00 0.25 C ATOM 335 O ALA A 21 0.432 -6.263 -3.314 1.00 0.27 O ATOM 336 CB ALA A 21 -0.453 -3.030 -3.899 1.00 0.29 C ATOM 0 H ALA A 21 -1.885 -2.944 -2.010 1.00 0.27 H new ATOM 0 HA ALA A 21 -1.513 -4.915 -4.101 1.00 0.27 H new ATOM 0 HB1 ALA A 21 0.208 -3.241 -4.739 1.00 0.29 H new ATOM 0 HB2 ALA A 21 -1.283 -2.410 -4.237 1.00 0.29 H new ATOM 0 HB3 ALA A 21 0.103 -2.502 -3.124 1.00 0.29 H new ATOM 342 N VAL A 22 0.732 -4.765 -1.731 1.00 0.25 N ATOM 343 CA VAL A 22 1.819 -5.556 -1.103 1.00 0.25 C ATOM 344 C VAL A 22 1.225 -6.839 -0.536 1.00 0.22 C ATOM 345 O VAL A 22 1.776 -7.910 -0.685 1.00 0.21 O ATOM 346 CB VAL A 22 2.338 -4.633 -0.020 1.00 0.28 C ATOM 347 CG1 VAL A 22 2.053 -5.208 1.373 1.00 0.32 C ATOM 348 CG2 VAL A 22 3.837 -4.454 -0.211 1.00 0.32 C ATOM 0 H VAL A 22 0.512 -3.886 -1.262 1.00 0.25 H new ATOM 0 HA VAL A 22 2.615 -5.863 -1.781 1.00 0.25 H new ATOM 0 HB VAL A 22 1.831 -3.671 -0.095 1.00 0.28 H new ATOM 0 HG11 VAL A 22 2.435 -4.527 2.133 1.00 0.32 H new ATOM 0 HG12 VAL A 22 0.978 -5.330 1.503 1.00 0.32 H new ATOM 0 HG13 VAL A 22 2.543 -6.176 1.474 1.00 0.32 H new ATOM 0 HG21 VAL A 22 4.226 -3.791 0.562 1.00 0.32 H new ATOM 0 HG22 VAL A 22 4.331 -5.423 -0.140 1.00 0.32 H new ATOM 0 HG23 VAL A 22 4.029 -4.019 -1.192 1.00 0.32 H new ATOM 358 N GLY A 23 0.067 -6.736 0.066 1.00 0.22 N ATOM 359 CA GLY A 23 -0.617 -7.950 0.599 1.00 0.22 C ATOM 360 C GLY A 23 -0.853 -8.906 -0.572 1.00 0.20 C ATOM 361 O GLY A 23 -1.039 -10.084 -0.399 1.00 0.19 O ATOM 0 H GLY A 23 -0.435 -5.860 0.211 1.00 0.22 H new ATOM 0 HA2 GLY A 23 -0.006 -8.428 1.365 1.00 0.22 H new ATOM 0 HA3 GLY A 23 -1.563 -7.680 1.069 1.00 0.22 H new ATOM 365 N SER A 24 -0.804 -8.395 -1.773 1.00 0.22 N ATOM 366 CA SER A 24 -0.983 -9.264 -2.973 1.00 0.21 C ATOM 367 C SER A 24 0.397 -9.642 -3.536 1.00 0.21 C ATOM 368 O SER A 24 0.559 -10.636 -4.200 1.00 0.21 O ATOM 369 CB SER A 24 -1.780 -8.413 -3.972 1.00 0.28 C ATOM 370 OG SER A 24 -0.889 -7.651 -4.785 1.00 0.32 O ATOM 0 H SER A 24 -0.647 -7.408 -1.976 1.00 0.22 H new ATOM 0 HA SER A 24 -1.504 -10.195 -2.751 1.00 0.21 H new ATOM 0 HB2 SER A 24 -2.397 -9.056 -4.599 1.00 0.28 H new ATOM 0 HB3 SER A 24 -2.456 -7.747 -3.436 1.00 0.28 H new ATOM 0 HG SER A 24 -0.177 -7.275 -4.226 1.00 0.32 H new