USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 95 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 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= -0.0328 (180deg=-0.222) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.624 -1.652 -1.412 1.00 0.00 N ATOM 272 CA VAL A 17 2.288 -0.403 -1.755 1.00 0.00 C ATOM 273 C VAL A 17 3.386 -0.107 -0.759 1.00 0.00 C ATOM 274 O VAL A 17 4.320 0.631 -1.044 1.00 0.00 O ATOM 275 CB VAL A 17 1.285 0.767 -1.823 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.042 1.413 -0.465 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.717 1.798 -2.855 1.00 0.00 C ATOM 0 HA VAL A 17 2.730 -0.515 -2.745 1.00 0.00 H new ATOM 0 HB VAL A 17 0.331 0.344 -2.140 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.328 2.230 -0.573 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.642 0.670 0.225 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.982 1.802 -0.074 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.992 2.612 -2.882 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.697 2.194 -2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.772 1.329 -3.837 1.00 0.00 H new ATOM 287 N ALA A 18 3.271 -0.705 0.408 1.00 0.00 N ATOM 288 CA ALA A 18 4.351 -0.668 1.386 1.00 0.00 C ATOM 289 C ALA A 18 5.598 -1.324 0.807 1.00 0.00 C ATOM 290 O ALA A 18 6.723 -0.965 1.140 1.00 0.00 O ATOM 291 CB ALA A 18 3.951 -1.365 2.670 1.00 0.00 C ATOM 0 H ALA A 18 2.445 -1.223 0.707 1.00 0.00 H new ATOM 0 HA ALA A 18 4.563 0.376 1.618 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.777 -1.321 3.380 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.079 -0.870 3.096 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.709 -2.407 2.459 1.00 0.00 H new ATOM 297 N SER A 19 5.383 -2.256 -0.109 1.00 0.00 N ATOM 298 CA SER A 19 6.468 -2.965 -0.749 1.00 0.00 C ATOM 299 C SER A 19 6.881 -2.194 -1.989 1.00 0.00 C ATOM 300 O SER A 19 7.712 -2.636 -2.778 1.00 0.00 O ATOM 301 CB SER A 19 6.018 -4.375 -1.118 1.00 0.00 C ATOM 302 OG SER A 19 5.470 -5.040 0.011 1.00 0.00 O ATOM 0 H SER A 19 4.455 -2.537 -0.425 1.00 0.00 H new ATOM 0 HA SER A 19 7.318 -3.047 -0.072 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.275 -4.328 -1.914 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.864 -4.942 -1.505 1.00 0.00 H new ATOM 0 HG SER A 19 5.186 -5.942 -0.247 1.00 0.00 H new ATOM 308 N LYS A 20 6.278 -1.025 -2.143 1.00 0.00 N ATOM 309 CA LYS A 20 6.575 -0.146 -3.245 1.00 0.00 C ATOM 310 C LYS A 20 7.270 1.092 -2.711 1.00 0.00 C ATOM 311 O LYS A 20 7.533 2.048 -3.439 1.00 0.00 O ATOM 312 CB LYS A 20 5.297 0.242 -3.994 1.00 0.00 C ATOM 313 CG LYS A 20 4.915 -0.709 -5.125 1.00 0.00 C ATOM 314 CD LYS A 20 4.897 -2.162 -4.677 1.00 0.00 C ATOM 315 CE LYS A 20 4.398 -3.081 -5.777 1.00 0.00 C ATOM 316 NZ LYS A 20 2.968 -2.838 -6.098 1.00 0.00 N ATOM 0 H LYS A 20 5.570 -0.666 -1.503 1.00 0.00 H new ATOM 0 HA LYS A 20 7.228 -0.661 -3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.473 0.289 -3.282 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.421 1.244 -4.405 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.931 -0.437 -5.508 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.621 -0.594 -5.948 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.901 -2.463 -4.378 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.259 -2.265 -3.799 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.001 -2.935 -6.673 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.530 -4.119 -5.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.597 -3.633 -6.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.424 -2.751 -5.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.880 -1.959 -6.647 1.00 0.00 H new ATOM 330 N VAL A 21 7.562 1.053 -1.414 1.00 0.00 N ATOM 331 CA VAL A 21 8.137 2.190 -0.719 1.00 0.00 C ATOM 332 C VAL A 21 9.271 1.736 0.195 1.00 0.00 C ATOM 333 O VAL A 21 10.291 2.403 0.315 1.00 0.00 O ATOM 334 CB VAL A 21 7.073 2.952 0.112 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.856 3.279 -0.729 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.660 2.173 1.353 1.00 0.00 C ATOM 0 H VAL A 21 7.406 0.237 -0.823 1.00 0.00 H new ATOM 0 HA VAL A 21 8.528 2.870 -1.476 1.00 0.00 H new ATOM 0 HB VAL A 21 7.533 3.885 0.439 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.126 3.813 -0.121 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.153 3.904 -1.571 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.412 2.356 -1.101 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.913 2.741 1.908 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.238 1.213 1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.532 2.006 1.985 1.00 0.00 H new ATOM 346 N ALA A 22 9.096 0.582 0.819 1.00 0.00 N ATOM 347 CA ALA A 22 10.106 0.034 1.709 1.00 0.00 C ATOM 348 C ALA A 22 11.388 -0.327 0.956 1.00 0.00 C ATOM 349 O ALA A 22 12.475 0.070 1.378 1.00 0.00 O ATOM 350 CB ALA A 22 9.542 -1.169 2.441 1.00 0.00 C ATOM 0 H ALA A 22 8.260 0.005 0.725 1.00 0.00 H new ATOM 0 HA ALA A 22 10.374 0.798 2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.301 -1.578 3.108 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.673 -0.865 3.024 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.246 -1.929 1.718 1.00 0.00 H new ATOM 356 N PRO A 23 11.307 -1.054 -0.181 1.00 0.00 N ATOM 357 CA PRO A 23 12.498 -1.442 -0.924 1.00 0.00 C ATOM 358 C PRO A 23 13.121 -0.252 -1.631 1.00 0.00 C ATOM 359 O PRO A 23 14.308 -0.258 -1.955 1.00 0.00 O ATOM 360 CB PRO A 23 11.995 -2.466 -1.949 1.00 0.00 C ATOM 361 CG PRO A 23 10.582 -2.754 -1.573 1.00 0.00 C ATOM 362 CD PRO A 23 10.093 -1.545 -0.839 1.00 0.00 C ATOM 0 HA PRO A 23 13.271 -1.844 -0.269 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.057 -2.069 -2.962 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.599 -3.373 -1.925 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.975 -2.945 -2.458 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.519 -3.643 -0.945 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.672 -0.803 -1.517 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.315 -1.796 -0.118 1.00 0.00 H new ATOM 370 N VAL A 24 12.315 0.780 -1.861 1.00 0.00 N ATOM 371 CA VAL A 24 12.809 1.969 -2.537 1.00 0.00 C ATOM 372 C VAL A 24 13.583 2.851 -1.559 1.00 0.00 C ATOM 373 O VAL A 24 14.647 3.354 -1.887 1.00 0.00 O ATOM 374 CB VAL A 24 11.693 2.778 -3.246 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.785 1.842 -4.010 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.896 3.647 -2.289 1.00 0.00 C ATOM 0 H VAL A 24 11.332 0.816 -1.593 1.00 0.00 H new ATOM 0 HA VAL A 24 13.481 1.627 -3.324 1.00 0.00 H new ATOM 0 HB VAL A 24 12.179 3.460 -3.944 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.003 2.417 -4.506 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.366 1.301 -4.757 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.330 1.132 -3.319 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.130 4.189 -2.843 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.423 3.018 -1.535 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.563 4.358 -1.802 1.00 0.00 H new ATOM 386 N VAL A 25 13.072 2.994 -0.338 1.00 0.00 N ATOM 387 CA VAL A 25 13.770 3.755 0.697 1.00 0.00 C ATOM 388 C VAL A 25 15.030 3.034 1.093 1.00 0.00 C ATOM 389 O VAL A 25 16.003 3.630 1.537 1.00 0.00 O ATOM 390 CB VAL A 25 12.879 3.977 1.931 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.643 4.673 3.047 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.674 4.796 1.530 1.00 0.00 C ATOM 0 H VAL A 25 12.181 2.595 -0.041 1.00 0.00 H new ATOM 0 HA VAL A 25 14.021 4.734 0.288 1.00 0.00 H new ATOM 0 HB VAL A 25 12.557 3.007 2.310 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.985 4.815 3.905 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.496 4.061 3.341 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.996 5.643 2.696 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.038 4.957 2.400 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.002 5.758 1.137 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.111 4.264 0.763 1.00 0.00 H new ATOM 402 N ALA A 26 15.017 1.751 0.867 1.00 0.00 N ATOM 403 CA ALA A 26 16.179 0.931 1.082 1.00 0.00 C ATOM 404 C ALA A 26 17.205 1.157 -0.024 1.00 0.00 C ATOM 405 O ALA A 26 18.250 0.510 -0.070 1.00 0.00 O ATOM 406 CB ALA A 26 15.730 -0.499 1.154 1.00 0.00 C ATOM 0 H ALA A 26 14.201 1.242 0.528 1.00 0.00 H new ATOM 0 HA ALA A 26 16.671 1.197 2.018 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.594 -1.144 1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.027 -0.619 1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.243 -0.775 0.219 1.00 0.00 H new ATOM 412 N ALA A 27 16.868 2.079 -0.918 1.00 0.00 N ATOM 413 CA ALA A 27 17.777 2.546 -1.949 1.00 0.00 C ATOM 414 C ALA A 27 17.989 4.057 -1.818 1.00 0.00 C ATOM 415 O ALA A 27 18.989 4.602 -2.285 1.00 0.00 O ATOM 416 CB ALA A 27 17.223 2.203 -3.325 1.00 0.00 C ATOM 0 H ALA A 27 15.951 2.524 -0.945 1.00 0.00 H new ATOM 0 HA ALA A 27 18.739 2.049 -1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.911 2.557 -4.093 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.107 1.123 -3.412 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.254 2.684 -3.457 1.00 0.00 H new ATOM 422 N PHE A 28 17.033 4.728 -1.180 1.00 0.00 N ATOM 423 CA PHE A 28 17.117 6.165 -0.953 1.00 0.00 C ATOM 424 C PHE A 28 17.916 6.455 0.303 1.00 0.00 C ATOM 425 O PHE A 28 18.739 7.368 0.340 1.00 0.00 O ATOM 426 CB PHE A 28 15.715 6.764 -0.840 1.00 0.00 C ATOM 427 CG PHE A 28 15.047 6.963 -2.155 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.156 6.024 -2.597 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.310 8.067 -2.947 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.528 6.157 -3.798 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.677 8.216 -4.168 1.00 0.00 C ATOM 432 CZ PHE A 28 13.781 7.255 -4.595 1.00 0.00 C ATOM 0 H PHE A 28 16.187 4.295 -0.810 1.00 0.00 H new ATOM 0 HA PHE A 28 17.626 6.623 -1.801 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.098 6.111 -0.223 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.778 7.722 -0.325 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.947 5.161 -1.982 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.012 8.815 -2.610 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.830 5.401 -4.128 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.882 9.079 -4.784 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.282 7.362 -5.547 1.00 0.00 H new ATOM 442 N ALA A 29 17.670 5.660 1.328 1.00 0.00 N ATOM 443 CA ALA A 29 18.387 5.776 2.578 1.00 0.00 C ATOM 444 C ALA A 29 19.720 5.051 2.464 1.00 0.00 C ATOM 445 O ALA A 29 20.775 5.614 2.758 1.00 0.00 O ATOM 446 CB ALA A 29 17.544 5.196 3.699 1.00 0.00 C ATOM 0 H ALA A 29 16.969 4.919 1.315 1.00 0.00 H new ATOM 0 HA ALA A 29 18.583 6.825 2.802 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.083 5.283 4.642 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.603 5.743 3.767 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.339 4.145 3.494 1.00 0.00 H new