USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 108 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 38 LYS NZ :NH3+ 157:sc= -0.046 (180deg=-0.32) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.842 K(o=-0.84,f=-3.2!) USER MOD Single : A 48 SER OG : rot -80:sc= -3.11! USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 2.250 0.270 -0.506 1.00 0.00 N ATOM 281 CA LYS A 38 2.651 -0.793 -1.390 1.00 0.00 C ATOM 282 C LYS A 38 3.183 -0.209 -2.658 1.00 0.00 C ATOM 283 O LYS A 38 4.089 -0.745 -3.275 1.00 0.00 O ATOM 284 CB LYS A 38 1.458 -1.676 -1.691 1.00 0.00 C ATOM 285 CG LYS A 38 1.739 -2.759 -2.712 1.00 0.00 C ATOM 286 CD LYS A 38 0.459 -3.448 -3.149 1.00 0.00 C ATOM 287 CE LYS A 38 0.692 -4.919 -3.454 1.00 0.00 C ATOM 288 NZ LYS A 38 1.011 -5.697 -2.225 1.00 0.00 N ATOM 0 HA LYS A 38 3.429 -1.391 -0.915 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.120 -2.142 -0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.639 -1.053 -2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.235 -2.324 -3.580 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.424 -3.493 -2.288 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.292 -3.353 -2.365 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.061 -2.951 -4.034 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -0.196 -5.337 -3.928 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.510 -5.017 -4.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.784 -6.700 -2.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.023 -5.601 -2.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.449 -5.334 -1.429 1.00 0.00 H new ATOM 302 N ASP A 39 2.635 0.926 -3.007 1.00 0.00 N ATOM 303 CA ASP A 39 3.082 1.635 -4.185 1.00 0.00 C ATOM 304 C ASP A 39 4.370 2.365 -3.850 1.00 0.00 C ATOM 305 O ASP A 39 4.865 3.185 -4.622 1.00 0.00 O ATOM 306 CB ASP A 39 2.018 2.611 -4.656 1.00 0.00 C ATOM 307 CG ASP A 39 1.948 2.714 -6.167 1.00 0.00 C ATOM 308 OD1 ASP A 39 1.798 1.665 -6.828 1.00 0.00 O ATOM 309 OD2 ASP A 39 2.045 3.844 -6.690 1.00 0.00 O ATOM 0 H ASP A 39 1.879 1.381 -2.495 1.00 0.00 H new ATOM 0 HA ASP A 39 3.262 0.928 -4.995 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.047 2.298 -4.272 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.223 3.596 -4.238 1.00 0.00 H new ATOM 314 N GLN A 40 4.892 2.058 -2.665 1.00 0.00 N ATOM 315 CA GLN A 40 6.100 2.666 -2.175 1.00 0.00 C ATOM 316 C GLN A 40 7.091 1.630 -1.635 1.00 0.00 C ATOM 317 O GLN A 40 8.299 1.866 -1.630 1.00 0.00 O ATOM 318 CB GLN A 40 5.739 3.692 -1.103 1.00 0.00 C ATOM 319 CG GLN A 40 5.465 3.104 0.273 1.00 0.00 C ATOM 320 CD GLN A 40 6.037 3.951 1.393 1.00 0.00 C ATOM 321 OE1 GLN A 40 7.176 3.755 1.815 1.00 0.00 O ATOM 322 NE2 GLN A 40 5.246 4.900 1.880 1.00 0.00 N ATOM 0 H GLN A 40 4.480 1.378 -2.026 1.00 0.00 H new ATOM 0 HA GLN A 40 6.600 3.163 -3.006 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.553 4.412 -1.020 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.857 4.244 -1.430 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.389 3.002 0.413 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.890 2.102 0.327 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.308 5.027 1.500 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.576 5.502 2.634 1.00 0.00 H new ATOM 331 N VAL A 41 6.582 0.486 -1.177 1.00 0.00 N ATOM 332 CA VAL A 41 7.443 -0.562 -0.641 1.00 0.00 C ATOM 333 C VAL A 41 8.135 -1.321 -1.759 1.00 0.00 C ATOM 334 O VAL A 41 9.339 -1.558 -1.701 1.00 0.00 O ATOM 335 CB VAL A 41 6.665 -1.534 0.263 1.00 0.00 C ATOM 336 CG1 VAL A 41 7.404 -2.856 0.432 1.00 0.00 C ATOM 337 CG2 VAL A 41 6.393 -0.897 1.618 1.00 0.00 C ATOM 0 H VAL A 41 5.586 0.265 -1.167 1.00 0.00 H new ATOM 0 HA VAL A 41 8.201 -0.073 -0.029 1.00 0.00 H new ATOM 0 HB VAL A 41 5.713 -1.748 -0.222 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.825 -3.517 1.077 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.538 -3.325 -0.543 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.379 -2.673 0.883 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.842 -1.598 2.245 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.339 -0.646 2.098 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.803 0.010 1.482 1.00 0.00 H new ATOM 347 N GLU A 42 7.372 -1.687 -2.780 1.00 0.00 N ATOM 348 CA GLU A 42 7.936 -2.406 -3.931 1.00 0.00 C ATOM 349 C GLU A 42 9.271 -1.775 -4.321 1.00 0.00 C ATOM 350 O GLU A 42 10.198 -2.459 -4.755 1.00 0.00 O ATOM 351 CB GLU A 42 6.994 -2.410 -5.156 1.00 0.00 C ATOM 352 CG GLU A 42 5.679 -1.656 -4.988 1.00 0.00 C ATOM 353 CD GLU A 42 5.010 -1.359 -6.316 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.664 -0.748 -7.187 1.00 0.00 O ATOM 355 OE2 GLU A 42 3.832 -1.738 -6.485 1.00 0.00 O ATOM 0 H GLU A 42 6.371 -1.504 -2.842 1.00 0.00 H new ATOM 0 HA GLU A 42 8.073 -3.443 -3.626 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.530 -1.982 -6.003 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.767 -3.445 -5.412 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.003 -2.244 -4.367 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.864 -0.720 -4.460 1.00 0.00 H new ATOM 362 N ASP A 43 9.356 -0.461 -4.131 1.00 0.00 N ATOM 363 CA ASP A 43 10.568 0.291 -4.424 1.00 0.00 C ATOM 364 C ASP A 43 11.722 -0.245 -3.616 1.00 0.00 C ATOM 365 O ASP A 43 12.834 -0.410 -4.113 1.00 0.00 O ATOM 366 CB ASP A 43 10.361 1.762 -4.078 1.00 0.00 C ATOM 367 CG ASP A 43 10.192 2.635 -5.306 1.00 0.00 C ATOM 368 OD1 ASP A 43 9.099 2.606 -5.910 1.00 0.00 O ATOM 369 OD2 ASP A 43 11.153 3.349 -5.663 1.00 0.00 O ATOM 0 H ASP A 43 8.590 0.108 -3.771 1.00 0.00 H new ATOM 0 HA ASP A 43 10.791 0.189 -5.486 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.480 1.861 -3.443 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.213 2.118 -3.499 1.00 0.00 H new ATOM 374 N LEU A 44 11.440 -0.509 -2.361 1.00 0.00 N ATOM 375 CA LEU A 44 12.435 -1.020 -1.453 1.00 0.00 C ATOM 376 C LEU A 44 12.798 -2.469 -1.762 1.00 0.00 C ATOM 377 O LEU A 44 13.362 -3.181 -0.931 1.00 0.00 O ATOM 378 CB LEU A 44 11.975 -0.849 -0.014 1.00 0.00 C ATOM 379 CG LEU A 44 12.174 0.570 0.507 1.00 0.00 C ATOM 380 CD1 LEU A 44 10.835 1.219 0.829 1.00 0.00 C ATOM 381 CD2 LEU A 44 13.086 0.580 1.727 1.00 0.00 C ATOM 0 H LEU A 44 10.519 -0.376 -1.944 1.00 0.00 H new ATOM 0 HA LEU A 44 13.346 -0.438 -1.590 1.00 0.00 H new ATOM 0 HB2 LEU A 44 10.920 -1.113 0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 44 12.522 -1.545 0.622 1.00 0.00 H new ATOM 0 HG LEU A 44 12.656 1.153 -0.278 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.001 2.231 1.199 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.223 1.258 -0.072 1.00 0.00 H new ATOM 0 HD13 LEU A 44 10.321 0.634 1.591 1.00 0.00 H new ATOM 0 HD21 LEU A 44 13.212 1.604 2.079 1.00 0.00 H new ATOM 0 HD22 LEU A 44 12.642 -0.024 2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 44 14.058 0.167 1.458 1.00 0.00 H new ATOM 393 N ASN A 45 12.501 -2.867 -2.985 1.00 0.00 N ATOM 394 CA ASN A 45 12.809 -4.195 -3.483 1.00 0.00 C ATOM 395 C ASN A 45 13.244 -4.079 -4.940 1.00 0.00 C ATOM 396 O ASN A 45 14.146 -4.783 -5.395 1.00 0.00 O ATOM 397 CB ASN A 45 11.592 -5.113 -3.348 1.00 0.00 C ATOM 398 CG ASN A 45 11.802 -6.465 -4.004 1.00 0.00 C ATOM 399 OD1 ASN A 45 12.046 -6.553 -5.208 1.00 0.00 O ATOM 400 ND2 ASN A 45 11.707 -7.528 -3.213 1.00 0.00 N ATOM 0 H ASN A 45 12.034 -2.271 -3.668 1.00 0.00 H new ATOM 0 HA ASN A 45 13.617 -4.633 -2.897 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.367 -5.258 -2.291 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.725 -4.628 -3.795 1.00 0.00 H new ATOM 0 HD21 ASN A 45 11.838 -8.463 -3.598 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.503 -7.409 -2.221 1.00 0.00 H new ATOM 407 N LEU A 46 12.614 -3.147 -5.648 1.00 0.00 N ATOM 408 CA LEU A 46 12.939 -2.875 -7.036 1.00 0.00 C ATOM 409 C LEU A 46 13.375 -1.425 -7.157 1.00 0.00 C ATOM 410 O LEU A 46 12.952 -0.694 -8.052 1.00 0.00 O ATOM 411 CB LEU A 46 11.740 -3.154 -7.942 1.00 0.00 C ATOM 412 CG LEU A 46 12.090 -3.565 -9.373 1.00 0.00 C ATOM 413 CD1 LEU A 46 12.142 -5.080 -9.496 1.00 0.00 C ATOM 414 CD2 LEU A 46 11.084 -2.983 -10.356 1.00 0.00 C ATOM 0 H LEU A 46 11.867 -2.563 -5.273 1.00 0.00 H new ATOM 0 HA LEU A 46 13.749 -3.531 -7.355 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.139 -3.943 -7.490 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.117 -2.261 -7.979 1.00 0.00 H new ATOM 0 HG LEU A 46 13.076 -3.167 -9.614 1.00 0.00 H new ATOM 0 HD11 LEU A 46 12.392 -5.353 -10.521 1.00 0.00 H new ATOM 0 HD12 LEU A 46 12.901 -5.474 -8.820 1.00 0.00 H new ATOM 0 HD13 LEU A 46 11.170 -5.500 -9.236 1.00 0.00 H new ATOM 0 HD21 LEU A 46 11.348 -3.286 -11.369 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.086 -3.351 -10.116 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.096 -1.895 -10.287 1.00 0.00 H new ATOM 426 N ASP A 47 14.230 -1.034 -6.225 1.00 0.00 N ATOM 427 CA ASP A 47 14.765 0.311 -6.157 1.00 0.00 C ATOM 428 C ASP A 47 15.650 0.482 -4.924 1.00 0.00 C ATOM 429 O ASP A 47 16.590 1.276 -4.928 1.00 0.00 O ATOM 430 CB ASP A 47 13.641 1.344 -6.127 1.00 0.00 C ATOM 431 CG ASP A 47 13.376 1.957 -7.488 1.00 0.00 C ATOM 432 OD1 ASP A 47 14.351 2.345 -8.165 1.00 0.00 O ATOM 433 OD2 ASP A 47 12.193 2.049 -7.877 1.00 0.00 O ATOM 0 H ASP A 47 14.574 -1.650 -5.488 1.00 0.00 H new ATOM 0 HA ASP A 47 15.368 0.471 -7.051 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.729 0.872 -5.761 1.00 0.00 H new ATOM 0 HB3 ASP A 47 13.897 2.134 -5.421 1.00 0.00 H new ATOM 438 N SER A 48 15.345 -0.268 -3.868 1.00 0.00 N ATOM 439 CA SER A 48 16.123 -0.189 -2.635 1.00 0.00 C ATOM 440 C SER A 48 17.546 -0.630 -2.900 1.00 0.00 C ATOM 441 O SER A 48 18.503 -0.024 -2.423 1.00 0.00 O ATOM 442 CB SER A 48 15.532 -1.070 -1.538 1.00 0.00 C ATOM 443 OG SER A 48 14.993 -0.287 -0.486 1.00 0.00 O ATOM 0 H SER A 48 14.571 -0.932 -3.841 1.00 0.00 H new ATOM 0 HA SER A 48 16.100 0.847 -2.297 1.00 0.00 H new ATOM 0 HB2 SER A 48 14.752 -1.705 -1.959 1.00 0.00 H new ATOM 0 HB3 SER A 48 16.304 -1.731 -1.144 1.00 0.00 H new ATOM 0 HG SER A 48 15.717 0.012 0.103 1.00 0.00 H new ATOM 449 N LEU A 49 17.669 -1.691 -3.686 1.00 0.00 N ATOM 450 CA LEU A 49 18.977 -2.221 -4.047 1.00 0.00 C ATOM 451 C LEU A 49 19.544 -1.441 -5.230 1.00 0.00 C ATOM 452 O LEU A 49 20.476 -1.876 -5.906 1.00 0.00 O ATOM 453 CB LEU A 49 18.862 -3.714 -4.371 1.00 0.00 C ATOM 454 CG LEU A 49 18.681 -4.054 -5.854 1.00 0.00 C ATOM 455 CD1 LEU A 49 19.981 -4.577 -6.446 1.00 0.00 C ATOM 456 CD2 LEU A 49 17.562 -5.069 -6.038 1.00 0.00 C ATOM 0 H LEU A 49 16.881 -2.201 -4.085 1.00 0.00 H new ATOM 0 HA LEU A 49 19.661 -2.108 -3.206 1.00 0.00 H new ATOM 0 HB2 LEU A 49 19.758 -4.217 -4.007 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.018 -4.125 -3.816 1.00 0.00 H new ATOM 0 HG LEU A 49 18.406 -3.142 -6.383 1.00 0.00 H new ATOM 0 HD11 LEU A 49 19.832 -4.813 -7.500 1.00 0.00 H new ATOM 0 HD12 LEU A 49 20.756 -3.817 -6.350 1.00 0.00 H new ATOM 0 HD13 LEU A 49 20.288 -5.477 -5.913 1.00 0.00 H new ATOM 0 HD21 LEU A 49 17.449 -5.298 -7.098 1.00 0.00 H new ATOM 0 HD22 LEU A 49 17.805 -5.982 -5.494 1.00 0.00 H new ATOM 0 HD23 LEU A 49 16.629 -4.656 -5.654 1.00 0.00 H new ATOM 468 N TRP A 50 18.943 -0.287 -5.461 1.00 0.00 N ATOM 469 CA TRP A 50 19.313 0.605 -6.543 1.00 0.00 C ATOM 470 C TRP A 50 19.759 1.951 -5.983 1.00 0.00 C ATOM 471 O TRP A 50 20.333 2.781 -6.688 1.00 0.00 O ATOM 472 CB TRP A 50 18.102 0.815 -7.450 1.00 0.00 C ATOM 473 CG TRP A 50 17.386 -0.453 -7.806 1.00 0.00 C ATOM 474 CD1 TRP A 50 16.939 -1.410 -6.945 1.00 0.00 C ATOM 475 CD2 TRP A 50 17.016 -0.888 -9.115 1.00 0.00 C ATOM 476 NE1 TRP A 50 16.332 -2.428 -7.642 1.00 0.00 N ATOM 477 CE2 TRP A 50 16.366 -2.128 -8.978 1.00 0.00 C ATOM 478 CE3 TRP A 50 17.178 -0.349 -10.388 1.00 0.00 C ATOM 479 CZ2 TRP A 50 15.880 -2.838 -10.074 1.00 0.00 C ATOM 480 CZ3 TRP A 50 16.695 -1.050 -11.476 1.00 0.00 C ATOM 481 CH2 TRP A 50 16.053 -2.285 -11.313 1.00 0.00 C ATOM 0 H TRP A 50 18.172 0.061 -4.892 1.00 0.00 H new ATOM 0 HA TRP A 50 20.134 0.164 -7.108 1.00 0.00 H new ATOM 0 HB2 TRP A 50 17.403 1.490 -6.956 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.427 1.307 -8.366 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.046 -1.374 -5.871 1.00 0.00 H new ATOM 0 HE1 TRP A 50 15.924 -3.268 -7.232 1.00 0.00 H new ATOM 0 HE3 TRP A 50 17.673 0.601 -10.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 15.385 -3.790 -9.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 16.814 -0.640 -12.468 1.00 0.00 H new ATOM 0 HH2 TRP A 50 15.688 -2.811 -12.183 1.00 0.00 H new ATOM 492 N GLU A 51 19.464 2.151 -4.707 1.00 0.00 N ATOM 493 CA GLU A 51 19.790 3.377 -4.006 1.00 0.00 C ATOM 494 C GLU A 51 21.296 3.509 -3.788 1.00 0.00 C ATOM 495 O GLU A 51 21.707 4.425 -3.044 1.00 0.00 O ATOM 496 CB GLU A 51 19.041 3.377 -2.673 1.00 0.00 C ATOM 497 CG GLU A 51 19.689 2.502 -1.614 1.00 0.00 C ATOM 498 CD GLU A 51 18.775 2.242 -0.432 1.00 0.00 C ATOM 499 OE1 GLU A 51 17.690 1.659 -0.637 1.00 0.00 O ATOM 500 OE2 GLU A 51 19.145 2.620 0.699 1.00 0.00 O ATOM 501 OXT GLU A 51 22.050 2.696 -4.362 1.00 0.00 O ATOM 0 H GLU A 51 18.988 1.460 -4.127 1.00 0.00 H new ATOM 0 HA GLU A 51 19.484 4.234 -4.605 1.00 0.00 H new ATOM 0 HB2 GLU A 51 18.979 4.399 -2.300 1.00 0.00 H new ATOM 0 HB3 GLU A 51 18.019 3.036 -2.839 1.00 0.00 H new ATOM 0 HG2 GLU A 51 19.978 1.551 -2.061 1.00 0.00 H new ATOM 0 HG3 GLU A 51 20.604 2.980 -1.263 1.00 0.00 H new