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+ 157:sc= -1.07 (180deg=-1.88!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 106:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -7.437 6.307 3.159 1.00 0.32 N ATOM 195 CA PRO A 13 -7.919 6.256 1.750 1.00 0.32 C ATOM 196 C PRO A 13 -6.753 6.104 0.746 1.00 0.32 C ATOM 197 O PRO A 13 -6.778 6.682 -0.325 1.00 0.33 O ATOM 198 CB PRO A 13 -8.602 7.609 1.569 1.00 0.33 C ATOM 199 CG PRO A 13 -7.950 8.529 2.557 1.00 0.33 C ATOM 200 CD PRO A 13 -7.304 7.688 3.632 1.00 0.30 C ATOM 0 HA PRO A 13 -8.572 5.403 1.566 1.00 0.32 H new ATOM 0 HB2 PRO A 13 -8.478 7.977 0.551 1.00 0.33 H new ATOM 0 HB3 PRO A 13 -9.674 7.534 1.752 1.00 0.33 H new ATOM 0 HG2 PRO A 13 -7.204 9.151 2.062 1.00 0.33 H new ATOM 0 HG3 PRO A 13 -8.688 9.202 2.993 1.00 0.33 H new ATOM 0 HD2 PRO A 13 -6.257 7.959 3.771 1.00 0.30 H new ATOM 0 HD3 PRO A 13 -7.799 7.826 4.593 1.00 0.30 H new ATOM 208 N LEU A 14 -5.733 5.344 1.073 1.00 0.31 N ATOM 209 CA LEU A 14 -4.580 5.188 0.129 1.00 0.32 C ATOM 210 C LEU A 14 -3.648 4.054 0.574 1.00 0.33 C ATOM 211 O LEU A 14 -3.415 3.112 -0.156 1.00 0.35 O ATOM 212 CB LEU A 14 -3.847 6.529 0.214 1.00 0.30 C ATOM 213 CG LEU A 14 -3.090 6.834 -1.077 1.00 0.34 C ATOM 214 CD1 LEU A 14 -2.063 5.736 -1.361 1.00 0.42 C ATOM 215 CD2 LEU A 14 -4.071 6.931 -2.247 1.00 0.44 C ATOM 0 H LEU A 14 -5.650 4.828 1.949 1.00 0.31 H new ATOM 0 HA LEU A 14 -4.908 4.939 -0.880 1.00 0.32 H new ATOM 0 HB2 LEU A 14 -4.564 7.325 0.414 1.00 0.30 H new ATOM 0 HB3 LEU A 14 -3.149 6.511 1.051 1.00 0.30 H new ATOM 0 HG LEU A 14 -2.571 7.785 -0.960 1.00 0.34 H new ATOM 0 HD11 LEU A 14 -1.531 5.966 -2.284 1.00 0.42 H new ATOM 0 HD12 LEU A 14 -1.352 5.680 -0.536 1.00 0.42 H new ATOM 0 HD13 LEU A 14 -2.573 4.779 -1.465 1.00 0.42 H new ATOM 0 HD21 LEU A 14 -3.523 7.149 -3.164 1.00 0.44 H new ATOM 0 HD22 LEU A 14 -4.601 5.985 -2.357 1.00 0.44 H new ATOM 0 HD23 LEU A 14 -4.789 7.729 -2.055 1.00 0.44 H new ATOM 227 N PHE A 15 -3.104 4.144 1.762 1.00 0.33 N ATOM 228 CA PHE A 15 -2.167 3.073 2.246 1.00 0.34 C ATOM 229 C PHE A 15 -2.814 1.700 2.163 1.00 0.32 C ATOM 230 O PHE A 15 -2.215 0.770 1.678 1.00 0.32 O ATOM 231 CB PHE A 15 -1.875 3.395 3.696 1.00 0.37 C ATOM 232 CG PHE A 15 -0.382 3.389 3.943 1.00 0.41 C ATOM 233 CD1 PHE A 15 0.419 2.382 3.391 1.00 0.42 C ATOM 234 CD2 PHE A 15 0.200 4.391 4.729 1.00 0.52 C ATOM 235 CE1 PHE A 15 1.798 2.377 3.623 1.00 0.49 C ATOM 236 CE2 PHE A 15 1.580 4.387 4.961 1.00 0.59 C ATOM 237 CZ PHE A 15 2.379 3.380 4.408 1.00 0.55 C ATOM 0 H PHE A 15 -3.265 4.908 2.418 1.00 0.33 H new ATOM 0 HA PHE A 15 -1.265 3.050 1.634 1.00 0.34 H new ATOM 0 HB2 PHE A 15 -2.289 4.371 3.950 1.00 0.37 H new ATOM 0 HB3 PHE A 15 -2.361 2.665 4.343 1.00 0.37 H new ATOM 0 HD1 PHE A 15 -0.029 1.608 2.785 1.00 0.42 H new ATOM 0 HD2 PHE A 15 -0.417 5.168 5.157 1.00 0.52 H new ATOM 0 HE1 PHE A 15 2.415 1.600 3.197 1.00 0.49 H new ATOM 0 HE2 PHE A 15 2.028 5.161 5.567 1.00 0.59 H new ATOM 0 HZ PHE A 15 3.444 3.377 4.587 1.00 0.55 H new ATOM 247 N LYS A 16 -4.032 1.557 2.626 1.00 0.31 N ATOM 248 CA LYS A 16 -4.696 0.219 2.546 1.00 0.29 C ATOM 249 C LYS A 16 -4.665 -0.287 1.094 1.00 0.28 C ATOM 250 O LYS A 16 -4.738 -1.471 0.845 1.00 0.27 O ATOM 251 CB LYS A 16 -6.127 0.428 3.063 1.00 0.30 C ATOM 252 CG LYS A 16 -7.114 0.580 1.901 1.00 0.30 C ATOM 253 CD LYS A 16 -6.788 1.856 1.125 1.00 0.31 C ATOM 254 CE LYS A 16 -8.081 2.531 0.643 1.00 0.33 C ATOM 255 NZ LYS A 16 -8.815 2.936 1.879 1.00 0.32 N ATOM 0 H LYS A 16 -4.589 2.299 3.051 1.00 0.31 H new ATOM 0 HA LYS A 16 -4.191 -0.539 3.145 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -6.420 -0.418 3.685 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -6.163 1.316 3.694 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -7.053 -0.286 1.242 1.00 0.30 H new ATOM 0 HG3 LYS A 16 -8.135 0.622 2.279 1.00 0.30 H new ATOM 0 HD2 LYS A 16 -6.226 2.542 1.759 1.00 0.31 H new ATOM 0 HD3 LYS A 16 -6.153 1.619 0.271 1.00 0.31 H new ATOM 0 HE2 LYS A 16 -7.861 3.396 0.018 1.00 0.33 H new ATOM 0 HE3 LYS A 16 -8.678 1.847 0.040 1.00 0.33 H new ATOM 0 HZ1 LYS A 16 -9.471 3.712 1.655 1.00 0.32 H new ATOM 0 HZ2 LYS A 16 -9.352 2.124 2.246 1.00 0.32 H new ATOM 0 HZ3 LYS A 16 -8.135 3.255 2.598 1.00 0.32 H new ATOM 269 N THR A 17 -4.498 0.599 0.136 1.00 0.29 N ATOM 270 CA THR A 17 -4.396 0.159 -1.281 1.00 0.29 C ATOM 271 C THR A 17 -2.975 -0.342 -1.466 1.00 0.30 C ATOM 272 O THR A 17 -2.741 -1.383 -2.043 1.00 0.29 O ATOM 273 CB THR A 17 -4.692 1.399 -2.141 1.00 0.32 C ATOM 274 OG1 THR A 17 -5.641 1.050 -3.139 1.00 0.31 O ATOM 275 CG2 THR A 17 -3.414 1.909 -2.819 1.00 0.37 C ATOM 0 H THR A 17 -4.429 1.606 0.282 1.00 0.29 H new ATOM 0 HA THR A 17 -5.089 -0.634 -1.560 1.00 0.29 H new ATOM 0 HB THR A 17 -5.084 2.188 -1.499 1.00 0.32 H new ATOM 0 HG1 THR A 17 -5.838 1.835 -3.692 1.00 0.31 H new ATOM 0 HG21 THR A 17 -3.647 2.786 -3.422 1.00 0.37 H new ATOM 0 HG22 THR A 17 -2.680 2.176 -2.058 1.00 0.37 H new ATOM 0 HG23 THR A 17 -3.005 1.127 -3.459 1.00 0.37 H new ATOM 283 N LEU A 18 -2.027 0.363 -0.893 1.00 0.31 N ATOM 284 CA LEU A 18 -0.628 -0.107 -0.949 1.00 0.32 C ATOM 285 C LEU A 18 -0.565 -1.364 -0.093 1.00 0.30 C ATOM 286 O LEU A 18 0.115 -2.322 -0.410 1.00 0.30 O ATOM 287 CB LEU A 18 0.219 1.018 -0.343 1.00 0.35 C ATOM 288 CG LEU A 18 1.694 0.793 -0.698 1.00 0.54 C ATOM 289 CD1 LEU A 18 2.253 -0.353 0.148 1.00 0.94 C ATOM 290 CD2 LEU A 18 1.822 0.432 -2.183 1.00 0.85 C ATOM 0 H LEU A 18 -2.173 1.240 -0.393 1.00 0.31 H new ATOM 0 HA LEU A 18 -0.271 -0.335 -1.953 1.00 0.32 H new ATOM 0 HB2 LEU A 18 -0.114 1.984 -0.722 1.00 0.35 H new ATOM 0 HB3 LEU A 18 0.093 1.040 0.740 1.00 0.35 H new ATOM 0 HG LEU A 18 2.254 1.707 -0.497 1.00 0.54 H new ATOM 0 HD11 LEU A 18 3.301 -0.513 -0.104 1.00 0.94 H new ATOM 0 HD12 LEU A 18 2.168 -0.100 1.205 1.00 0.94 H new ATOM 0 HD13 LEU A 18 1.688 -1.263 -0.054 1.00 0.94 H new ATOM 0 HD21 LEU A 18 2.872 0.273 -2.430 1.00 0.85 H new ATOM 0 HD22 LEU A 18 1.260 -0.480 -2.386 1.00 0.85 H new ATOM 0 HD23 LEU A 18 1.425 1.245 -2.791 1.00 0.85 H new ATOM 302 N LEU A 19 -1.333 -1.382 0.972 1.00 0.28 N ATOM 303 CA LEU A 19 -1.377 -2.591 1.828 1.00 0.27 C ATOM 304 C LEU A 19 -2.099 -3.684 1.051 1.00 0.24 C ATOM 305 O LEU A 19 -1.648 -4.805 0.993 1.00 0.24 O ATOM 306 CB LEU A 19 -2.162 -2.197 3.071 1.00 0.28 C ATOM 307 CG LEU A 19 -1.220 -2.059 4.274 1.00 0.36 C ATOM 308 CD1 LEU A 19 -0.486 -3.381 4.511 1.00 0.48 C ATOM 309 CD2 LEU A 19 -0.198 -0.952 4.003 1.00 0.43 C ATOM 0 H LEU A 19 -1.926 -0.610 1.277 1.00 0.28 H new ATOM 0 HA LEU A 19 -0.389 -2.958 2.107 1.00 0.27 H new ATOM 0 HB2 LEU A 19 -2.682 -1.255 2.898 1.00 0.28 H new ATOM 0 HB3 LEU A 19 -2.924 -2.948 3.281 1.00 0.28 H new ATOM 0 HG LEU A 19 -1.805 -1.806 5.158 1.00 0.36 H new ATOM 0 HD11 LEU A 19 0.182 -3.278 5.366 1.00 0.48 H new ATOM 0 HD12 LEU A 19 -1.212 -4.170 4.710 1.00 0.48 H new ATOM 0 HD13 LEU A 19 0.095 -3.638 3.626 1.00 0.48 H new ATOM 0 HD21 LEU A 19 0.470 -0.856 4.859 1.00 0.43 H new ATOM 0 HD22 LEU A 19 0.383 -1.203 3.116 1.00 0.43 H new ATOM 0 HD23 LEU A 19 -0.718 -0.008 3.841 1.00 0.43 H new ATOM 321 N SER A 20 -3.191 -3.349 0.394 1.00 0.25 N ATOM 322 CA SER A 20 -3.883 -4.373 -0.440 1.00 0.24 C ATOM 323 C SER A 20 -2.875 -4.828 -1.493 1.00 0.24 C ATOM 324 O SER A 20 -2.793 -5.995 -1.844 1.00 0.24 O ATOM 325 CB SER A 20 -5.070 -3.652 -1.089 1.00 0.27 C ATOM 326 OG SER A 20 -5.539 -4.407 -2.202 1.00 0.38 O ATOM 0 H SER A 20 -3.622 -2.424 0.403 1.00 0.25 H new ATOM 0 HA SER A 20 -4.236 -5.240 0.119 1.00 0.24 H new ATOM 0 HB2 SER A 20 -5.871 -3.522 -0.361 1.00 0.27 H new ATOM 0 HB3 SER A 20 -4.770 -2.656 -1.413 1.00 0.27 H new ATOM 0 HG SER A 20 -6.299 -3.945 -2.614 1.00 0.38 H new ATOM 332 N ALA A 21 -2.068 -3.900 -1.960 1.00 0.27 N ATOM 333 CA ALA A 21 -1.022 -4.245 -2.947 1.00 0.29 C ATOM 334 C ALA A 21 0.019 -5.136 -2.286 1.00 0.28 C ATOM 335 O ALA A 21 0.398 -6.168 -2.805 1.00 0.29 O ATOM 336 CB ALA A 21 -0.406 -2.911 -3.354 1.00 0.33 C ATOM 0 H ALA A 21 -2.099 -2.917 -1.691 1.00 0.27 H new ATOM 0 HA ALA A 21 -1.415 -4.784 -3.809 1.00 0.29 H new ATOM 0 HB1 ALA A 21 0.382 -3.083 -4.087 1.00 0.33 H new ATOM 0 HB2 ALA A 21 -1.175 -2.273 -3.790 1.00 0.33 H new ATOM 0 HB3 ALA A 21 0.016 -2.422 -2.476 1.00 0.33 H new ATOM 342 N VAL A 22 0.458 -4.750 -1.127 1.00 0.27 N ATOM 343 CA VAL A 22 1.458 -5.565 -0.391 1.00 0.27 C ATOM 344 C VAL A 22 0.827 -6.890 0.016 1.00 0.22 C ATOM 345 O VAL A 22 1.423 -7.940 -0.109 1.00 0.23 O ATOM 346 CB VAL A 22 1.794 -4.701 0.809 1.00 0.28 C ATOM 347 CG1 VAL A 22 1.236 -5.318 2.100 1.00 0.27 C ATOM 348 CG2 VAL A 22 3.306 -4.578 0.905 1.00 0.34 C ATOM 0 H VAL A 22 0.165 -3.896 -0.652 1.00 0.27 H new ATOM 0 HA VAL A 22 2.346 -5.820 -0.969 1.00 0.27 H new ATOM 0 HB VAL A 22 1.341 -3.717 0.685 1.00 0.28 H new ATOM 0 HG11 VAL A 22 1.490 -4.681 2.947 1.00 0.27 H new ATOM 0 HG12 VAL A 22 0.152 -5.405 2.023 1.00 0.27 H new ATOM 0 HG13 VAL A 22 1.670 -6.307 2.248 1.00 0.27 H new ATOM 0 HG21 VAL A 22 3.567 -3.959 1.763 1.00 0.34 H new ATOM 0 HG22 VAL A 22 3.745 -5.569 1.025 1.00 0.34 H new ATOM 0 HG23 VAL A 22 3.692 -4.118 -0.005 1.00 0.34 H new ATOM 358 N GLY A 23 -0.401 -6.841 0.454 1.00 0.20 N ATOM 359 CA GLY A 23 -1.115 -8.092 0.823 1.00 0.18 C ATOM 360 C GLY A 23 -1.161 -8.978 -0.419 1.00 0.18 C ATOM 361 O GLY A 23 -1.275 -10.171 -0.334 1.00 0.19 O ATOM 0 H GLY A 23 -0.941 -5.984 0.572 1.00 0.20 H new ATOM 0 HA2 GLY A 23 -0.600 -8.601 1.638 1.00 0.18 H new ATOM 0 HA3 GLY A 23 -2.123 -7.869 1.172 1.00 0.18 H new ATOM 365 N SER A 24 -1.029 -8.385 -1.575 1.00 0.20 N ATOM 366 CA SER A 24 -1.026 -9.174 -2.843 1.00 0.24 C ATOM 367 C SER A 24 0.423 -9.416 -3.294 1.00 0.27 C ATOM 368 O SER A 24 0.722 -10.353 -3.996 1.00 0.31 O ATOM 369 CB SER A 24 -1.772 -8.303 -3.859 1.00 0.27 C ATOM 370 OG SER A 24 -3.070 -7.990 -3.354 1.00 0.28 O ATOM 0 H SER A 24 -0.922 -7.378 -1.697 1.00 0.20 H new ATOM 0 HA SER A 24 -1.498 -10.150 -2.731 1.00 0.24 H new ATOM 0 HB2 SER A 24 -1.213 -7.387 -4.049 1.00 0.27 H new ATOM 0 HB3 SER A 24 -1.857 -8.827 -4.811 1.00 0.27 H new ATOM 0 HG SER A 24 -3.090 -7.055 -3.060 1.00 0.28 H new