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+ 169:sc= -0.0368 (180deg=-0.246) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.724 -2.346 -1.381 1.00 0.00 N ATOM 272 CA VAL A 17 2.517 -1.165 -1.704 1.00 0.00 C ATOM 273 C VAL A 17 3.641 -0.986 -0.706 1.00 0.00 C ATOM 274 O VAL A 17 4.595 -0.259 -0.950 1.00 0.00 O ATOM 275 CB VAL A 17 1.634 0.097 -1.735 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.484 0.730 -0.359 1.00 0.00 C ATOM 277 CG2 VAL A 17 2.143 1.104 -2.756 1.00 0.00 C ATOM 0 HA VAL A 17 2.948 -1.312 -2.694 1.00 0.00 H new ATOM 0 HB VAL A 17 0.639 -0.221 -2.046 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.853 1.616 -0.433 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.025 0.014 0.323 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.466 1.014 0.020 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.498 1.983 -2.753 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.160 1.400 -2.500 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.136 0.652 -3.748 1.00 0.00 H new ATOM 287 N ALA A 18 3.515 -1.657 0.420 1.00 0.00 N ATOM 288 CA ALA A 18 4.594 -1.703 1.404 1.00 0.00 C ATOM 289 C ALA A 18 5.875 -2.246 0.770 1.00 0.00 C ATOM 290 O ALA A 18 6.982 -1.868 1.147 1.00 0.00 O ATOM 291 CB ALA A 18 4.199 -2.552 2.601 1.00 0.00 C ATOM 0 H ALA A 18 2.680 -2.180 0.683 1.00 0.00 H new ATOM 0 HA ALA A 18 4.779 -0.686 1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.018 -2.571 3.320 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.313 -2.127 3.072 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.982 -3.568 2.271 1.00 0.00 H new ATOM 297 N SER A 19 5.712 -3.094 -0.236 1.00 0.00 N ATOM 298 CA SER A 19 6.837 -3.668 -0.948 1.00 0.00 C ATOM 299 C SER A 19 7.195 -2.772 -2.118 1.00 0.00 C ATOM 300 O SER A 19 8.067 -3.086 -2.924 1.00 0.00 O ATOM 301 CB SER A 19 6.473 -5.060 -1.451 1.00 0.00 C ATOM 302 OG SER A 19 6.149 -5.923 -0.375 1.00 0.00 O ATOM 0 H SER A 19 4.801 -3.400 -0.577 1.00 0.00 H new ATOM 0 HA SER A 19 7.692 -3.749 -0.277 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.627 -4.993 -2.135 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.307 -5.476 -2.016 1.00 0.00 H new ATOM 0 HG SER A 19 5.918 -6.809 -0.724 1.00 0.00 H new ATOM 308 N LYS A 20 6.501 -1.650 -2.201 1.00 0.00 N ATOM 309 CA LYS A 20 6.706 -0.701 -3.266 1.00 0.00 C ATOM 310 C LYS A 20 7.309 0.566 -2.693 1.00 0.00 C ATOM 311 O LYS A 20 7.465 1.573 -3.380 1.00 0.00 O ATOM 312 CB LYS A 20 5.384 -0.395 -3.975 1.00 0.00 C ATOM 313 CG LYS A 20 4.994 -1.406 -5.049 1.00 0.00 C ATOM 314 CD LYS A 20 4.928 -2.828 -4.510 1.00 0.00 C ATOM 315 CE LYS A 20 4.499 -3.821 -5.580 1.00 0.00 C ATOM 316 NZ LYS A 20 5.411 -3.801 -6.755 1.00 0.00 N ATOM 0 H LYS A 20 5.782 -1.377 -1.530 1.00 0.00 H new ATOM 0 HA LYS A 20 7.390 -1.125 -4.001 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.589 -0.350 -3.231 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.451 0.593 -4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.025 -1.133 -5.466 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.716 -1.362 -5.865 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.905 -3.114 -4.120 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.227 -2.868 -3.676 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.476 -4.825 -5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.484 -3.589 -5.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.199 -4.611 -7.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.275 -2.916 -7.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.397 -3.862 -6.430 1.00 0.00 H new ATOM 330 N VAL A 21 7.643 0.491 -1.410 1.00 0.00 N ATOM 331 CA VAL A 21 8.147 1.627 -0.666 1.00 0.00 C ATOM 332 C VAL A 21 9.355 1.213 0.167 1.00 0.00 C ATOM 333 O VAL A 21 10.317 1.958 0.304 1.00 0.00 O ATOM 334 CB VAL A 21 7.061 2.232 0.262 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.785 2.508 -0.507 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.775 1.330 1.455 1.00 0.00 C ATOM 0 H VAL A 21 7.570 -0.365 -0.859 1.00 0.00 H new ATOM 0 HA VAL A 21 8.440 2.389 -1.388 1.00 0.00 H new ATOM 0 HB VAL A 21 7.450 3.176 0.642 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.039 2.932 0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.991 3.214 -1.312 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.406 1.577 -0.929 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.009 1.787 2.082 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.424 0.360 1.102 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.687 1.196 2.036 1.00 0.00 H new ATOM 346 N ALA A 22 9.307 0.003 0.701 1.00 0.00 N ATOM 347 CA ALA A 22 10.398 -0.518 1.506 1.00 0.00 C ATOM 348 C ALA A 22 11.688 -0.657 0.691 1.00 0.00 C ATOM 349 O ALA A 22 12.747 -0.231 1.149 1.00 0.00 O ATOM 350 CB ALA A 22 9.989 -1.844 2.116 1.00 0.00 C ATOM 0 H ALA A 22 8.521 -0.638 0.590 1.00 0.00 H new ATOM 0 HA ALA A 22 10.607 0.192 2.306 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.808 -2.235 2.720 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.111 -1.700 2.745 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.754 -2.553 1.322 1.00 0.00 H new ATOM 356 N PRO A 23 11.642 -1.233 -0.533 1.00 0.00 N ATOM 357 CA PRO A 23 12.839 -1.394 -1.349 1.00 0.00 C ATOM 358 C PRO A 23 13.298 -0.066 -1.931 1.00 0.00 C ATOM 359 O PRO A 23 14.464 0.099 -2.290 1.00 0.00 O ATOM 360 CB PRO A 23 12.414 -2.350 -2.472 1.00 0.00 C ATOM 361 CG PRO A 23 11.046 -2.818 -2.112 1.00 0.00 C ATOM 362 CD PRO A 23 10.463 -1.769 -1.219 1.00 0.00 C ATOM 0 HA PRO A 23 13.677 -1.774 -0.765 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.412 -1.843 -3.437 1.00 0.00 H new ATOM 0 HB3 PRO A 23 13.105 -3.189 -2.554 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.434 -2.953 -3.004 1.00 0.00 H new ATOM 0 HG3 PRO A 23 11.086 -3.782 -1.604 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.941 -0.999 -1.787 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.743 -2.190 -0.517 1.00 0.00 H new ATOM 370 N VAL A 24 12.376 0.888 -2.007 1.00 0.00 N ATOM 371 CA VAL A 24 12.700 2.190 -2.573 1.00 0.00 C ATOM 372 C VAL A 24 13.379 3.071 -1.528 1.00 0.00 C ATOM 373 O VAL A 24 14.357 3.744 -1.823 1.00 0.00 O ATOM 374 CB VAL A 24 11.467 2.906 -3.185 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.669 1.938 -4.031 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.586 3.564 -2.138 1.00 0.00 C ATOM 0 H VAL A 24 11.412 0.786 -1.689 1.00 0.00 H new ATOM 0 HA VAL A 24 13.393 2.015 -3.396 1.00 0.00 H new ATOM 0 HB VAL A 24 11.844 3.710 -3.817 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.806 2.451 -4.455 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.296 1.556 -4.836 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.329 1.108 -3.411 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.740 4.048 -2.626 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.220 2.808 -1.443 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.165 4.309 -1.592 1.00 0.00 H new ATOM 386 N VAL A 25 12.887 3.030 -0.291 1.00 0.00 N ATOM 387 CA VAL A 25 13.509 3.766 0.807 1.00 0.00 C ATOM 388 C VAL A 25 14.854 3.168 1.119 1.00 0.00 C ATOM 389 O VAL A 25 15.758 3.830 1.609 1.00 0.00 O ATOM 390 CB VAL A 25 12.619 3.754 2.061 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.310 4.439 3.231 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.308 4.442 1.747 1.00 0.00 C ATOM 0 H VAL A 25 12.060 2.495 -0.025 1.00 0.00 H new ATOM 0 HA VAL A 25 13.635 4.803 0.497 1.00 0.00 H new ATOM 0 HB VAL A 25 12.430 2.720 2.349 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.657 4.415 4.104 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.240 3.919 3.459 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.528 5.474 2.969 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.673 4.436 2.633 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.501 5.471 1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 25 10.805 3.914 0.937 1.00 0.00 H new ATOM 402 N ALA A 26 14.991 1.921 0.769 1.00 0.00 N ATOM 403 CA ALA A 26 16.249 1.236 0.873 1.00 0.00 C ATOM 404 C ALA A 26 17.223 1.742 -0.184 1.00 0.00 C ATOM 405 O ALA A 26 18.368 1.306 -0.260 1.00 0.00 O ATOM 406 CB ALA A 26 15.981 -0.232 0.741 1.00 0.00 C ATOM 0 H ALA A 26 14.231 1.348 0.402 1.00 0.00 H new ATOM 0 HA ALA A 26 16.718 1.429 1.838 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.919 -0.781 0.816 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.309 -0.552 1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.520 -0.432 -0.226 1.00 0.00 H new ATOM 412 N ALA A 27 16.739 2.667 -1.002 1.00 0.00 N ATOM 413 CA ALA A 27 17.563 3.353 -1.981 1.00 0.00 C ATOM 414 C ALA A 27 17.602 4.853 -1.681 1.00 0.00 C ATOM 415 O ALA A 27 18.516 5.559 -2.104 1.00 0.00 O ATOM 416 CB ALA A 27 17.027 3.104 -3.384 1.00 0.00 C ATOM 0 H ALA A 27 15.762 2.961 -1.003 1.00 0.00 H new ATOM 0 HA ALA A 27 18.579 2.962 -1.923 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.653 3.623 -4.110 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.039 2.034 -3.594 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.005 3.476 -3.454 1.00 0.00 H new ATOM 422 N PHE A 28 16.594 5.330 -0.952 1.00 0.00 N ATOM 423 CA PHE A 28 16.512 6.732 -0.554 1.00 0.00 C ATOM 424 C PHE A 28 17.292 6.970 0.726 1.00 0.00 C ATOM 425 O PHE A 28 17.897 8.023 0.918 1.00 0.00 O ATOM 426 CB PHE A 28 15.053 7.140 -0.359 1.00 0.00 C ATOM 427 CG PHE A 28 14.335 7.424 -1.629 1.00 0.00 C ATOM 428 CD1 PHE A 28 13.587 6.435 -2.207 1.00 0.00 C ATOM 429 CD2 PHE A 28 14.403 8.663 -2.243 1.00 0.00 C ATOM 430 CE1 PHE A 28 12.913 6.648 -3.370 1.00 0.00 C ATOM 431 CE2 PHE A 28 13.724 8.894 -3.425 1.00 0.00 C ATOM 432 CZ PHE A 28 12.975 7.880 -3.992 1.00 0.00 C ATOM 0 H PHE A 28 15.816 4.758 -0.623 1.00 0.00 H new ATOM 0 HA PHE A 28 16.949 7.340 -1.346 1.00 0.00 H new ATOM 0 HB2 PHE A 28 14.531 6.344 0.173 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.015 8.026 0.275 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.530 5.467 -1.731 1.00 0.00 H new ATOM 0 HD2 PHE A 28 14.989 9.453 -1.797 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.328 5.852 -3.808 1.00 0.00 H new ATOM 0 HE2 PHE A 28 13.778 9.861 -3.903 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.442 8.050 -4.916 1.00 0.00 H new ATOM 442 N ALA A 29 17.253 5.985 1.603 1.00 0.00 N ATOM 443 CA ALA A 29 17.986 6.032 2.850 1.00 0.00 C ATOM 444 C ALA A 29 19.392 5.486 2.644 1.00 0.00 C ATOM 445 O ALA A 29 20.379 6.120 3.015 1.00 0.00 O ATOM 446 CB ALA A 29 17.244 5.235 3.908 1.00 0.00 C ATOM 0 H ALA A 29 16.712 5.131 1.469 1.00 0.00 H new ATOM 0 HA ALA A 29 18.067 7.065 3.188 1.00 0.00 H new ATOM 0 HB1 ALA A 29 17.798 5.272 4.846 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.252 5.661 4.055 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.149 4.199 3.583 1.00 0.00 H new