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+ 168:sc= 0.273 (180deg=-0.036) USER MOD Set 1.2: A 17 THR OG1 : rot -154:sc= 0.79 USER MOD Single : A 20 SER OG : rot 103:sc= 1.04 USER MOD Single : A 24 SER OG : rot 79:sc= 0.99 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -7.067 5.811 3.355 1.00 0.19 N ATOM 195 CA PRO A 13 -7.695 5.807 2.001 1.00 0.20 C ATOM 196 C PRO A 13 -6.645 5.789 0.865 1.00 0.18 C ATOM 197 O PRO A 13 -6.889 6.305 -0.209 1.00 0.27 O ATOM 198 CB PRO A 13 -8.477 7.116 1.977 1.00 0.22 C ATOM 199 CG PRO A 13 -7.782 8.021 2.947 1.00 0.22 C ATOM 200 CD PRO A 13 -7.002 7.164 3.913 1.00 0.19 C ATOM 0 HA PRO A 13 -8.307 4.920 1.837 1.00 0.20 H new ATOM 0 HB2 PRO A 13 -8.487 7.548 0.976 1.00 0.22 H new ATOM 0 HB3 PRO A 13 -9.516 6.957 2.265 1.00 0.22 H new ATOM 0 HG2 PRO A 13 -7.115 8.703 2.420 1.00 0.22 H new ATOM 0 HG3 PRO A 13 -8.507 8.634 3.482 1.00 0.22 H new ATOM 0 HD2 PRO A 13 -5.971 7.506 4.000 1.00 0.19 H new ATOM 0 HD3 PRO A 13 -7.436 7.200 4.912 1.00 0.19 H new ATOM 208 N LEU A 14 -5.485 5.214 1.082 1.00 0.16 N ATOM 209 CA LEU A 14 -4.439 5.197 0.005 1.00 0.15 C ATOM 210 C LEU A 14 -3.379 4.121 0.281 1.00 0.15 C ATOM 211 O LEU A 14 -3.177 3.213 -0.506 1.00 0.17 O ATOM 212 CB LEU A 14 -3.806 6.590 0.097 1.00 0.14 C ATOM 213 CG LEU A 14 -3.373 7.103 -1.273 1.00 0.21 C ATOM 214 CD1 LEU A 14 -2.362 6.141 -1.901 1.00 0.34 C ATOM 215 CD2 LEU A 14 -4.590 7.236 -2.192 1.00 0.34 C ATOM 0 H LEU A 14 -5.217 4.757 1.954 1.00 0.16 H new ATOM 0 HA LEU A 14 -4.856 4.972 -0.977 1.00 0.15 H new ATOM 0 HB2 LEU A 14 -4.520 7.286 0.538 1.00 0.14 H new ATOM 0 HB3 LEU A 14 -2.943 6.555 0.762 1.00 0.14 H new ATOM 0 HG LEU A 14 -2.907 8.081 -1.148 1.00 0.21 H new ATOM 0 HD11 LEU A 14 -2.060 6.517 -2.878 1.00 0.34 H new ATOM 0 HD12 LEU A 14 -1.487 6.062 -1.257 1.00 0.34 H new ATOM 0 HD13 LEU A 14 -2.818 5.158 -2.016 1.00 0.34 H new ATOM 0 HD21 LEU A 14 -4.271 7.603 -3.168 1.00 0.34 H new ATOM 0 HD22 LEU A 14 -5.066 6.262 -2.308 1.00 0.34 H new ATOM 0 HD23 LEU A 14 -5.301 7.938 -1.755 1.00 0.34 H new ATOM 227 N PHE A 15 -2.697 4.222 1.392 1.00 0.17 N ATOM 228 CA PHE A 15 -1.635 3.218 1.720 1.00 0.19 C ATOM 229 C PHE A 15 -2.227 1.821 1.843 1.00 0.20 C ATOM 230 O PHE A 15 -1.707 0.885 1.286 1.00 0.21 O ATOM 231 CB PHE A 15 -1.072 3.644 3.058 1.00 0.22 C ATOM 232 CG PHE A 15 0.278 4.296 2.868 1.00 0.33 C ATOM 233 CD1 PHE A 15 0.368 5.561 2.277 1.00 0.53 C ATOM 234 CD2 PHE A 15 1.439 3.632 3.280 1.00 0.64 C ATOM 235 CE1 PHE A 15 1.617 6.164 2.101 1.00 0.66 C ATOM 236 CE2 PHE A 15 2.690 4.236 3.103 1.00 0.78 C ATOM 237 CZ PHE A 15 2.780 5.501 2.514 1.00 0.69 C ATOM 0 H PHE A 15 -2.828 4.956 2.088 1.00 0.17 H new ATOM 0 HA PHE A 15 -0.875 3.182 0.939 1.00 0.19 H new ATOM 0 HB2 PHE A 15 -1.756 4.340 3.544 1.00 0.22 H new ATOM 0 HB3 PHE A 15 -0.978 2.779 3.714 1.00 0.22 H new ATOM 0 HD1 PHE A 15 -0.528 6.072 1.957 1.00 0.53 H new ATOM 0 HD2 PHE A 15 1.370 2.655 3.734 1.00 0.64 H new ATOM 0 HE1 PHE A 15 1.685 7.141 1.646 1.00 0.66 H new ATOM 0 HE2 PHE A 15 3.586 3.724 3.422 1.00 0.78 H new ATOM 0 HZ PHE A 15 3.745 5.966 2.378 1.00 0.69 H new ATOM 247 N LYS A 16 -3.314 1.671 2.563 1.00 0.19 N ATOM 248 CA LYS A 16 -3.942 0.314 2.705 1.00 0.21 C ATOM 249 C LYS A 16 -4.123 -0.339 1.327 1.00 0.21 C ATOM 250 O LYS A 16 -4.239 -1.543 1.211 1.00 0.23 O ATOM 251 CB LYS A 16 -5.293 0.563 3.387 1.00 0.23 C ATOM 252 CG LYS A 16 -6.440 0.566 2.361 1.00 0.23 C ATOM 253 CD LYS A 16 -6.254 1.734 1.387 1.00 0.21 C ATOM 254 CE LYS A 16 -7.610 2.295 0.962 1.00 0.24 C ATOM 255 NZ LYS A 16 -7.393 2.774 -0.441 1.00 0.23 N ATOM 0 H LYS A 16 -3.793 2.424 3.057 1.00 0.19 H new ATOM 0 HA LYS A 16 -3.323 -0.368 3.288 1.00 0.21 H new ATOM 0 HB2 LYS A 16 -5.473 -0.208 4.136 1.00 0.23 H new ATOM 0 HB3 LYS A 16 -5.268 1.518 3.912 1.00 0.23 H new ATOM 0 HG2 LYS A 16 -6.456 -0.377 1.815 1.00 0.23 H new ATOM 0 HG3 LYS A 16 -7.399 0.654 2.872 1.00 0.23 H new ATOM 0 HD2 LYS A 16 -5.661 2.518 1.858 1.00 0.21 H new ATOM 0 HD3 LYS A 16 -5.701 1.399 0.510 1.00 0.21 H new ATOM 0 HE2 LYS A 16 -8.387 1.532 1.005 1.00 0.24 H new ATOM 0 HE3 LYS A 16 -7.926 3.109 1.615 1.00 0.24 H new ATOM 0 HZ1 LYS A 16 -8.311 2.986 -0.881 1.00 0.23 H new ATOM 0 HZ2 LYS A 16 -6.808 3.634 -0.428 1.00 0.23 H new ATOM 0 HZ3 LYS A 16 -6.909 2.035 -0.989 1.00 0.23 H new ATOM 269 N THR A 17 -4.126 0.448 0.284 1.00 0.19 N ATOM 270 CA THR A 17 -4.269 -0.104 -1.082 1.00 0.20 C ATOM 271 C THR A 17 -2.889 -0.532 -1.521 1.00 0.20 C ATOM 272 O THR A 17 -2.687 -1.633 -1.993 1.00 0.24 O ATOM 273 CB THR A 17 -4.798 1.047 -1.933 1.00 0.20 C ATOM 274 OG1 THR A 17 -6.217 1.127 -1.791 1.00 0.23 O ATOM 275 CG2 THR A 17 -4.422 0.795 -3.389 1.00 0.22 C ATOM 0 H THR A 17 -4.034 1.463 0.328 1.00 0.19 H new ATOM 0 HA THR A 17 -4.941 -0.959 -1.157 1.00 0.20 H new ATOM 0 HB THR A 17 -4.361 1.991 -1.607 1.00 0.20 H new ATOM 0 HG1 THR A 17 -6.603 1.542 -2.591 1.00 0.23 H new ATOM 0 HG21 THR A 17 -4.795 1.611 -4.008 1.00 0.22 H new ATOM 0 HG22 THR A 17 -3.337 0.737 -3.480 1.00 0.22 H new ATOM 0 HG23 THR A 17 -4.865 -0.144 -3.722 1.00 0.22 H new ATOM 283 N LEU A 18 -1.913 0.305 -1.275 1.00 0.20 N ATOM 284 CA LEU A 18 -0.525 -0.093 -1.582 1.00 0.22 C ATOM 285 C LEU A 18 -0.191 -1.246 -0.644 1.00 0.24 C ATOM 286 O LEU A 18 0.590 -2.126 -0.958 1.00 0.26 O ATOM 287 CB LEU A 18 0.343 1.134 -1.292 1.00 0.24 C ATOM 288 CG LEU A 18 1.462 1.193 -2.331 1.00 0.29 C ATOM 289 CD1 LEU A 18 2.320 -0.072 -2.223 1.00 0.37 C ATOM 290 CD2 LEU A 18 0.845 1.266 -3.731 1.00 0.34 C ATOM 0 H LEU A 18 -2.025 1.238 -0.878 1.00 0.20 H new ATOM 0 HA LEU A 18 -0.368 -0.413 -2.612 1.00 0.22 H new ATOM 0 HB2 LEU A 18 -0.259 2.042 -1.332 1.00 0.24 H new ATOM 0 HB3 LEU A 18 0.762 1.073 -0.287 1.00 0.24 H new ATOM 0 HG LEU A 18 2.081 2.072 -2.155 1.00 0.29 H new ATOM 0 HD11 LEU A 18 3.120 -0.034 -2.963 1.00 0.37 H new ATOM 0 HD12 LEU A 18 2.752 -0.134 -1.224 1.00 0.37 H new ATOM 0 HD13 LEU A 18 1.699 -0.949 -2.405 1.00 0.37 H new ATOM 0 HD21 LEU A 18 1.639 1.308 -4.477 1.00 0.34 H new ATOM 0 HD22 LEU A 18 0.231 0.382 -3.905 1.00 0.34 H new ATOM 0 HD23 LEU A 18 0.226 2.159 -3.809 1.00 0.34 H new ATOM 302 N LEU A 19 -0.842 -1.274 0.498 1.00 0.23 N ATOM 303 CA LEU A 19 -0.625 -2.395 1.441 1.00 0.25 C ATOM 304 C LEU A 19 -1.397 -3.593 0.906 1.00 0.25 C ATOM 305 O LEU A 19 -0.886 -4.694 0.852 1.00 0.27 O ATOM 306 CB LEU A 19 -1.183 -1.942 2.783 1.00 0.27 C ATOM 307 CG LEU A 19 -0.306 -0.829 3.367 1.00 0.29 C ATOM 308 CD1 LEU A 19 -0.965 -0.266 4.625 1.00 0.34 C ATOM 309 CD2 LEU A 19 1.066 -1.398 3.732 1.00 0.36 C ATOM 0 H LEU A 19 -1.509 -0.567 0.807 1.00 0.23 H new ATOM 0 HA LEU A 19 0.424 -2.670 1.551 1.00 0.25 H new ATOM 0 HB2 LEU A 19 -2.205 -1.584 2.659 1.00 0.27 H new ATOM 0 HB3 LEU A 19 -1.222 -2.785 3.473 1.00 0.27 H new ATOM 0 HG LEU A 19 -0.190 -0.037 2.627 1.00 0.29 H new ATOM 0 HD11 LEU A 19 -0.341 0.525 5.040 1.00 0.34 H new ATOM 0 HD12 LEU A 19 -1.945 0.140 4.372 1.00 0.34 H new ATOM 0 HD13 LEU A 19 -1.081 -1.061 5.362 1.00 0.34 H new ATOM 0 HD21 LEU A 19 1.689 -0.606 4.147 1.00 0.36 H new ATOM 0 HD22 LEU A 19 0.946 -2.191 4.471 1.00 0.36 H new ATOM 0 HD23 LEU A 19 1.541 -1.803 2.839 1.00 0.36 H new ATOM 321 N SER A 20 -2.613 -3.373 0.444 1.00 0.24 N ATOM 322 CA SER A 20 -3.381 -4.498 -0.158 1.00 0.24 C ATOM 323 C SER A 20 -2.573 -4.999 -1.351 1.00 0.24 C ATOM 324 O SER A 20 -2.534 -6.183 -1.643 1.00 0.25 O ATOM 325 CB SER A 20 -4.716 -3.904 -0.614 1.00 0.25 C ATOM 326 OG SER A 20 -5.462 -3.494 0.527 1.00 0.27 O ATOM 0 H SER A 20 -3.093 -2.473 0.461 1.00 0.24 H new ATOM 0 HA SER A 20 -3.557 -5.326 0.529 1.00 0.24 H new ATOM 0 HB2 SER A 20 -4.543 -3.054 -1.274 1.00 0.25 H new ATOM 0 HB3 SER A 20 -5.279 -4.642 -1.185 1.00 0.25 H new ATOM 0 HG SER A 20 -5.401 -2.521 0.625 1.00 0.27 H new ATOM 332 N ALA A 21 -1.889 -4.091 -2.020 1.00 0.25 N ATOM 333 CA ALA A 21 -1.041 -4.492 -3.163 1.00 0.25 C ATOM 334 C ALA A 21 0.079 -5.390 -2.663 1.00 0.23 C ATOM 335 O ALA A 21 0.366 -6.431 -3.223 1.00 0.24 O ATOM 336 CB ALA A 21 -0.473 -3.188 -3.708 1.00 0.29 C ATOM 0 H ALA A 21 -1.891 -3.092 -1.812 1.00 0.25 H new ATOM 0 HA ALA A 21 -1.591 -5.042 -3.926 1.00 0.25 H new ATOM 0 HB1 ALA A 21 0.170 -3.400 -4.562 1.00 0.29 H new ATOM 0 HB2 ALA A 21 -1.290 -2.538 -4.022 1.00 0.29 H new ATOM 0 HB3 ALA A 21 0.108 -2.691 -2.931 1.00 0.29 H new ATOM 342 N VAL A 22 0.688 -4.999 -1.586 1.00 0.23 N ATOM 343 CA VAL A 22 1.778 -5.816 -0.997 1.00 0.24 C ATOM 344 C VAL A 22 1.181 -7.081 -0.395 1.00 0.20 C ATOM 345 O VAL A 22 1.704 -8.166 -0.556 1.00 0.20 O ATOM 346 CB VAL A 22 2.365 -4.898 0.057 1.00 0.28 C ATOM 347 CG1 VAL A 22 2.103 -5.445 1.466 1.00 0.31 C ATOM 348 CG2 VAL A 22 3.863 -4.782 -0.184 1.00 0.33 C ATOM 0 H VAL A 22 0.475 -4.138 -1.082 1.00 0.23 H new ATOM 0 HA VAL A 22 2.535 -6.149 -1.707 1.00 0.24 H new ATOM 0 HB VAL A 22 1.893 -3.918 -0.015 1.00 0.28 H new ATOM 0 HG11 VAL A 22 2.534 -4.769 2.205 1.00 0.31 H new ATOM 0 HG12 VAL A 22 1.029 -5.526 1.631 1.00 0.31 H new ATOM 0 HG13 VAL A 22 2.560 -6.429 1.565 1.00 0.31 H new ATOM 0 HG21 VAL A 22 4.302 -4.124 0.566 1.00 0.33 H new ATOM 0 HG22 VAL A 22 4.320 -5.769 -0.114 1.00 0.33 H new ATOM 0 HG23 VAL A 22 4.041 -4.369 -1.177 1.00 0.33 H new ATOM 358 N GLY A 23 0.054 -6.948 0.253 1.00 0.20 N ATOM 359 CA GLY A 23 -0.628 -8.146 0.821 1.00 0.19 C ATOM 360 C GLY A 23 -0.936 -9.097 -0.336 1.00 0.17 C ATOM 361 O GLY A 23 -1.137 -10.271 -0.157 1.00 0.18 O ATOM 0 H GLY A 23 -0.423 -6.061 0.413 1.00 0.20 H new ATOM 0 HA2 GLY A 23 0.008 -8.635 1.559 1.00 0.19 H new ATOM 0 HA3 GLY A 23 -1.546 -7.857 1.333 1.00 0.19 H new ATOM 365 N SER A 24 -0.933 -8.588 -1.538 1.00 0.16 N ATOM 366 CA SER A 24 -1.190 -9.452 -2.728 1.00 0.16 C ATOM 367 C SER A 24 0.146 -9.849 -3.373 1.00 0.15 C ATOM 368 O SER A 24 0.256 -10.856 -4.034 1.00 0.16 O ATOM 369 CB SER A 24 -2.013 -8.585 -3.684 1.00 0.21 C ATOM 370 OG SER A 24 -3.191 -8.137 -3.019 1.00 0.24 O ATOM 0 H SER A 24 -0.763 -7.605 -1.749 1.00 0.16 H new ATOM 0 HA SER A 24 -1.714 -10.373 -2.471 1.00 0.16 H new ATOM 0 HB2 SER A 24 -1.423 -7.731 -4.018 1.00 0.21 H new ATOM 0 HB3 SER A 24 -2.279 -9.156 -4.574 1.00 0.21 H new ATOM 0 HG SER A 24 -2.970 -7.382 -2.435 1.00 0.24 H new