USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0344 K(o=-0.034,f=-0.57) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 3.123 0.617 0.693 1.00 0.00 N ATOM 281 CA LYS A 38 3.771 -0.580 0.227 1.00 0.00 C ATOM 282 C LYS A 38 4.033 -0.463 -1.239 1.00 0.00 C ATOM 283 O LYS A 38 5.029 -0.948 -1.748 1.00 0.00 O ATOM 284 CB LYS A 38 2.885 -1.778 0.497 1.00 0.00 C ATOM 285 CG LYS A 38 3.427 -3.078 -0.061 1.00 0.00 C ATOM 286 CD LYS A 38 2.406 -4.197 0.056 1.00 0.00 C ATOM 287 CE LYS A 38 2.996 -5.423 0.735 1.00 0.00 C ATOM 288 NZ LYS A 38 2.628 -5.491 2.176 1.00 0.00 N ATOM 0 HA LYS A 38 4.716 -0.711 0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.751 -1.884 1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.900 -1.593 0.070 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.701 -2.941 -1.107 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.336 -3.355 0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.544 -3.846 0.623 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.046 -4.468 -0.937 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.646 -6.322 0.228 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.082 -5.404 0.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.050 -6.341 2.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.984 -4.645 2.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.593 -5.535 2.268 1.00 0.00 H new ATOM 302 N ASP A 39 3.147 0.239 -1.899 1.00 0.00 N ATOM 303 CA ASP A 39 3.296 0.479 -3.317 1.00 0.00 C ATOM 304 C ASP A 39 4.347 1.553 -3.520 1.00 0.00 C ATOM 305 O ASP A 39 4.527 2.079 -4.618 1.00 0.00 O ATOM 306 CB ASP A 39 1.971 0.905 -3.927 1.00 0.00 C ATOM 307 CG ASP A 39 1.770 0.356 -5.326 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.704 0.470 -6.148 1.00 0.00 O ATOM 309 OD2 ASP A 39 0.680 -0.189 -5.599 1.00 0.00 O ATOM 0 H ASP A 39 2.315 0.655 -1.480 1.00 0.00 H new ATOM 0 HA ASP A 39 3.610 -0.439 -3.814 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.156 0.567 -3.287 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.922 1.993 -3.957 1.00 0.00 H new ATOM 314 N GLN A 40 5.023 1.885 -2.424 1.00 0.00 N ATOM 315 CA GLN A 40 6.039 2.902 -2.427 1.00 0.00 C ATOM 316 C GLN A 40 7.323 2.452 -1.716 1.00 0.00 C ATOM 317 O GLN A 40 8.360 3.104 -1.836 1.00 0.00 O ATOM 318 CB GLN A 40 5.467 4.161 -1.781 1.00 0.00 C ATOM 319 CG GLN A 40 5.457 4.143 -0.259 1.00 0.00 C ATOM 320 CD GLN A 40 5.848 5.479 0.342 1.00 0.00 C ATOM 321 OE1 GLN A 40 5.617 6.532 -0.254 1.00 0.00 O ATOM 322 NE2 GLN A 40 6.444 5.444 1.528 1.00 0.00 N ATOM 0 H GLN A 40 4.873 1.449 -1.514 1.00 0.00 H new ATOM 0 HA GLN A 40 6.324 3.106 -3.459 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.046 5.021 -2.117 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.447 4.305 -2.136 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.462 3.869 0.091 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.143 3.374 0.096 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.616 4.549 1.986 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.730 6.312 1.981 1.00 0.00 H new ATOM 331 N VAL A 41 7.255 1.346 -0.971 1.00 0.00 N ATOM 332 CA VAL A 41 8.424 0.848 -0.251 1.00 0.00 C ATOM 333 C VAL A 41 9.099 -0.296 -0.989 1.00 0.00 C ATOM 334 O VAL A 41 10.324 -0.342 -1.072 1.00 0.00 O ATOM 335 CB VAL A 41 8.071 0.412 1.179 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.239 -0.305 1.843 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.636 1.610 2.009 1.00 0.00 C ATOM 0 H VAL A 41 6.411 0.785 -0.853 1.00 0.00 H new ATOM 0 HA VAL A 41 9.125 1.681 -0.194 1.00 0.00 H new ATOM 0 HB VAL A 41 7.240 -0.291 1.120 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.957 -0.601 2.854 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.498 -1.192 1.264 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.099 0.364 1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.390 1.283 3.019 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.447 2.337 2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.759 2.070 1.553 1.00 0.00 H new ATOM 347 N GLU A 42 8.304 -1.214 -1.525 1.00 0.00 N ATOM 348 CA GLU A 42 8.861 -2.355 -2.271 1.00 0.00 C ATOM 349 C GLU A 42 10.007 -1.876 -3.160 1.00 0.00 C ATOM 350 O GLU A 42 10.986 -2.590 -3.379 1.00 0.00 O ATOM 351 CB GLU A 42 7.811 -3.083 -3.139 1.00 0.00 C ATOM 352 CG GLU A 42 6.408 -2.493 -3.118 1.00 0.00 C ATOM 353 CD GLU A 42 5.560 -2.975 -4.279 1.00 0.00 C ATOM 354 OE1 GLU A 42 6.133 -3.281 -5.346 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.323 -3.047 -4.121 1.00 0.00 O ATOM 0 H GLU A 42 7.286 -1.200 -1.464 1.00 0.00 H new ATOM 0 HA GLU A 42 9.218 -3.071 -1.531 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.164 -3.094 -4.170 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.753 -4.121 -2.811 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.919 -2.758 -2.180 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.474 -1.405 -3.147 1.00 0.00 H new ATOM 362 N ASP A 43 9.876 -0.644 -3.645 1.00 0.00 N ATOM 363 CA ASP A 43 10.890 -0.026 -4.487 1.00 0.00 C ATOM 364 C ASP A 43 12.210 0.044 -3.760 1.00 0.00 C ATOM 365 O ASP A 43 13.262 -0.289 -4.302 1.00 0.00 O ATOM 366 CB ASP A 43 10.454 1.385 -4.870 1.00 0.00 C ATOM 367 CG ASP A 43 9.937 1.472 -6.293 1.00 0.00 C ATOM 368 OD1 ASP A 43 8.884 0.865 -6.580 1.00 0.00 O ATOM 369 OD2 ASP A 43 10.586 2.147 -7.120 1.00 0.00 O ATOM 0 H ASP A 43 9.067 -0.050 -3.465 1.00 0.00 H new ATOM 0 HA ASP A 43 11.009 -0.633 -5.385 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.676 1.719 -4.184 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.297 2.066 -4.752 1.00 0.00 H new ATOM 374 N LEU A 44 12.141 0.487 -2.526 1.00 0.00 N ATOM 375 CA LEU A 44 13.317 0.623 -1.700 1.00 0.00 C ATOM 376 C LEU A 44 13.893 -0.730 -1.297 1.00 0.00 C ATOM 377 O LEU A 44 14.698 -0.834 -0.371 1.00 0.00 O ATOM 378 CB LEU A 44 13.015 1.486 -0.486 1.00 0.00 C ATOM 379 CG LEU A 44 13.098 2.978 -0.783 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.774 3.665 -0.483 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.231 3.624 0.003 1.00 0.00 C ATOM 0 H LEU A 44 11.272 0.762 -2.068 1.00 0.00 H new ATOM 0 HA LEU A 44 14.084 1.122 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.017 1.249 -0.118 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.716 1.240 0.312 1.00 0.00 H new ATOM 0 HG LEU A 44 13.309 3.099 -1.845 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.858 4.729 -0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.989 3.228 -1.100 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.525 3.531 0.570 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.271 4.689 -0.225 1.00 0.00 H new ATOM 0 HD22 LEU A 44 14.057 3.488 1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.177 3.158 -0.273 1.00 0.00 H new ATOM 393 N ASN A 45 13.498 -1.749 -2.037 1.00 0.00 N ATOM 394 CA ASN A 45 13.972 -3.107 -1.835 1.00 0.00 C ATOM 395 C ASN A 45 14.206 -3.749 -3.197 1.00 0.00 C ATOM 396 O ASN A 45 15.161 -4.500 -3.395 1.00 0.00 O ATOM 397 CB ASN A 45 12.961 -3.915 -1.022 1.00 0.00 C ATOM 398 CG ASN A 45 13.377 -5.363 -0.846 1.00 0.00 C ATOM 399 OD1 ASN A 45 13.067 -6.216 -1.678 1.00 0.00 O ATOM 400 ND2 ASN A 45 14.084 -5.647 0.242 1.00 0.00 N ATOM 0 H ASN A 45 12.832 -1.657 -2.804 1.00 0.00 H new ATOM 0 HA ASN A 45 14.906 -3.090 -1.274 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.838 -3.455 -0.042 1.00 0.00 H new ATOM 0 HB3 ASN A 45 11.990 -3.877 -1.516 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.393 -6.604 0.414 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.318 -4.908 0.905 1.00 0.00 H new ATOM 407 N LEU A 46 13.336 -3.404 -4.144 1.00 0.00 N ATOM 408 CA LEU A 46 13.441 -3.890 -5.508 1.00 0.00 C ATOM 409 C LEU A 46 13.614 -2.699 -6.434 1.00 0.00 C ATOM 410 O LEU A 46 12.979 -2.593 -7.483 1.00 0.00 O ATOM 411 CB LEU A 46 12.204 -4.702 -5.895 1.00 0.00 C ATOM 412 CG LEU A 46 12.496 -6.051 -6.554 1.00 0.00 C ATOM 413 CD1 LEU A 46 12.462 -7.167 -5.522 1.00 0.00 C ATOM 414 CD2 LEU A 46 11.501 -6.326 -7.671 1.00 0.00 C ATOM 0 H LEU A 46 12.544 -2.782 -3.983 1.00 0.00 H new ATOM 0 HA LEU A 46 14.303 -4.551 -5.594 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.606 -4.874 -5.000 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.595 -4.106 -6.575 1.00 0.00 H new ATOM 0 HG LEU A 46 13.496 -6.013 -6.986 1.00 0.00 H new ATOM 0 HD11 LEU A 46 12.672 -8.119 -6.009 1.00 0.00 H new ATOM 0 HD12 LEU A 46 13.214 -6.977 -4.756 1.00 0.00 H new ATOM 0 HD13 LEU A 46 11.476 -7.205 -5.060 1.00 0.00 H new ATOM 0 HD21 LEU A 46 11.724 -7.290 -8.128 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.491 -6.344 -7.262 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.574 -5.542 -8.424 1.00 0.00 H new ATOM 426 N ASP A 47 14.492 -1.805 -6.009 1.00 0.00 N ATOM 427 CA ASP A 47 14.805 -0.592 -6.737 1.00 0.00 C ATOM 428 C ASP A 47 15.794 0.269 -5.954 1.00 0.00 C ATOM 429 O ASP A 47 16.588 1.007 -6.538 1.00 0.00 O ATOM 430 CB ASP A 47 13.539 0.212 -7.024 1.00 0.00 C ATOM 431 CG ASP A 47 13.020 -0.004 -8.432 1.00 0.00 C ATOM 432 OD1 ASP A 47 13.776 0.262 -9.391 1.00 0.00 O ATOM 433 OD2 ASP A 47 11.858 -0.439 -8.577 1.00 0.00 O ATOM 0 H ASP A 47 15.012 -1.905 -5.137 1.00 0.00 H new ATOM 0 HA ASP A 47 15.260 -0.882 -7.684 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.765 -0.067 -6.308 1.00 0.00 H new ATOM 0 HB3 ASP A 47 13.744 1.272 -6.875 1.00 0.00 H new ATOM 438 N SER A 48 15.743 0.171 -4.628 1.00 0.00 N ATOM 439 CA SER A 48 16.641 0.943 -3.773 1.00 0.00 C ATOM 440 C SER A 48 18.075 0.538 -4.039 1.00 0.00 C ATOM 441 O SER A 48 18.972 1.375 -4.114 1.00 0.00 O ATOM 442 CB SER A 48 16.328 0.724 -2.293 1.00 0.00 C ATOM 443 OG SER A 48 17.500 0.813 -1.498 1.00 0.00 O ATOM 0 H SER A 48 15.093 -0.432 -4.124 1.00 0.00 H new ATOM 0 HA SER A 48 16.497 1.998 -4.006 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.603 1.466 -1.959 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.868 -0.255 -2.158 1.00 0.00 H new ATOM 0 HG SER A 48 17.268 0.670 -0.557 1.00 0.00 H new ATOM 449 N LEU A 49 18.274 -0.763 -4.198 1.00 0.00 N ATOM 450 CA LEU A 49 19.597 -1.301 -4.479 1.00 0.00 C ATOM 451 C LEU A 49 19.880 -1.222 -5.976 1.00 0.00 C ATOM 452 O LEU A 49 20.782 -1.876 -6.500 1.00 0.00 O ATOM 453 CB LEU A 49 19.689 -2.742 -3.968 1.00 0.00 C ATOM 454 CG LEU A 49 19.372 -3.831 -5.000 1.00 0.00 C ATOM 455 CD1 LEU A 49 20.645 -4.539 -5.441 1.00 0.00 C ATOM 456 CD2 LEU A 49 18.373 -4.830 -4.433 1.00 0.00 C ATOM 0 H LEU A 49 17.536 -1.465 -4.137 1.00 0.00 H new ATOM 0 HA LEU A 49 20.352 -0.710 -3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.696 -2.910 -3.586 1.00 0.00 H new ATOM 0 HB3 LEU A 49 19.006 -2.854 -3.126 1.00 0.00 H new ATOM 0 HG LEU A 49 18.925 -3.356 -5.873 1.00 0.00 H new ATOM 0 HD11 LEU A 49 20.399 -5.308 -6.173 1.00 0.00 H new ATOM 0 HD12 LEU A 49 21.327 -3.816 -5.889 1.00 0.00 H new ATOM 0 HD13 LEU A 49 21.123 -5.001 -4.577 1.00 0.00 H new ATOM 0 HD21 LEU A 49 18.160 -5.595 -5.179 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.792 -5.298 -3.543 1.00 0.00 H new ATOM 0 HD23 LEU A 49 17.450 -4.313 -4.170 1.00 0.00 H new ATOM 468 N TRP A 50 19.074 -0.415 -6.642 1.00 0.00 N ATOM 469 CA TRP A 50 19.157 -0.201 -8.074 1.00 0.00 C ATOM 470 C TRP A 50 19.441 1.267 -8.369 1.00 0.00 C ATOM 471 O TRP A 50 19.781 1.641 -9.492 1.00 0.00 O ATOM 472 CB TRP A 50 17.826 -0.594 -8.713 1.00 0.00 C ATOM 473 CG TRP A 50 17.290 -1.910 -8.235 1.00 0.00 C ATOM 474 CD1 TRP A 50 17.115 -2.300 -6.940 1.00 0.00 C ATOM 475 CD2 TRP A 50 16.837 -2.995 -9.045 1.00 0.00 C ATOM 476 NE1 TRP A 50 16.603 -3.574 -6.896 1.00 0.00 N ATOM 477 CE2 TRP A 50 16.422 -4.022 -8.178 1.00 0.00 C ATOM 478 CE3 TRP A 50 16.749 -3.197 -10.420 1.00 0.00 C ATOM 479 CZ2 TRP A 50 15.926 -5.236 -8.646 1.00 0.00 C ATOM 480 CZ3 TRP A 50 16.257 -4.401 -10.887 1.00 0.00 C ATOM 481 CH2 TRP A 50 15.851 -5.408 -10.002 1.00 0.00 C ATOM 0 H TRP A 50 18.330 0.120 -6.194 1.00 0.00 H new ATOM 0 HA TRP A 50 19.964 -0.809 -8.483 1.00 0.00 H new ATOM 0 HB2 TRP A 50 17.091 0.184 -8.506 1.00 0.00 H new ATOM 0 HB3 TRP A 50 17.951 -0.635 -9.795 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.345 -1.695 -6.075 1.00 0.00 H new ATOM 0 HE1 TRP A 50 16.392 -4.100 -6.048 1.00 0.00 H new ATOM 0 HE3 TRP A 50 17.060 -2.426 -11.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 15.612 -6.013 -7.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 16.184 -4.568 -11.951 1.00 0.00 H new ATOM 0 HH2 TRP A 50 15.471 -6.339 -10.397 1.00 0.00 H new ATOM 492 N GLU A 51 19.274 2.086 -7.342 1.00 0.00 N ATOM 493 CA GLU A 51 19.477 3.518 -7.434 1.00 0.00 C ATOM 494 C GLU A 51 20.950 3.858 -7.653 1.00 0.00 C ATOM 495 O GLU A 51 21.749 2.920 -7.859 1.00 0.00 O ATOM 496 CB GLU A 51 18.952 4.158 -6.148 1.00 0.00 C ATOM 497 CG GLU A 51 19.899 4.015 -4.970 1.00 0.00 C ATOM 498 CD GLU A 51 19.268 4.435 -3.657 1.00 0.00 C ATOM 499 OE1 GLU A 51 18.054 4.204 -3.482 1.00 0.00 O ATOM 500 OE2 GLU A 51 19.989 4.995 -2.804 1.00 0.00 O ATOM 501 OXT GLU A 51 21.291 5.059 -7.616 1.00 0.00 O ATOM 0 H GLU A 51 18.991 1.770 -6.414 1.00 0.00 H new ATOM 0 HA GLU A 51 18.934 3.910 -8.294 1.00 0.00 H new ATOM 0 HB2 GLU A 51 18.766 5.217 -6.328 1.00 0.00 H new ATOM 0 HB3 GLU A 51 17.994 3.705 -5.891 1.00 0.00 H new ATOM 0 HG2 GLU A 51 20.226 2.978 -4.896 1.00 0.00 H new ATOM 0 HG3 GLU A 51 20.789 4.618 -5.150 1.00 0.00 H new