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 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 3.384 0.552 1.482 1.00 0.00 N ATOM 281 CA LYS A 38 4.049 -0.714 1.312 1.00 0.00 C ATOM 282 C LYS A 38 4.284 -0.970 -0.141 1.00 0.00 C ATOM 283 O LYS A 38 5.266 -1.583 -0.527 1.00 0.00 O ATOM 284 CB LYS A 38 3.190 -1.814 1.895 1.00 0.00 C ATOM 285 CG LYS A 38 3.731 -3.210 1.658 1.00 0.00 C ATOM 286 CD LYS A 38 2.694 -4.268 1.991 1.00 0.00 C ATOM 287 CE LYS A 38 2.938 -4.877 3.362 1.00 0.00 C ATOM 288 NZ LYS A 38 1.666 -5.268 4.030 1.00 0.00 N ATOM 0 HA LYS A 38 5.009 -0.693 1.828 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.089 -1.652 2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.190 -1.745 1.467 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.036 -3.312 0.617 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.621 -3.366 2.268 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.699 -3.825 1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.717 -5.052 1.234 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.579 -5.753 3.261 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.472 -4.161 3.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.875 -5.679 4.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.064 -4.428 4.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.169 -5.970 3.446 1.00 0.00 H new ATOM 302 N ASP A 39 3.391 -0.451 -0.939 1.00 0.00 N ATOM 303 CA ASP A 39 3.511 -0.579 -2.374 1.00 0.00 C ATOM 304 C ASP A 39 4.512 0.445 -2.871 1.00 0.00 C ATOM 305 O ASP A 39 4.658 0.671 -4.072 1.00 0.00 O ATOM 306 CB ASP A 39 2.161 -0.379 -3.043 1.00 0.00 C ATOM 307 CG ASP A 39 1.966 -1.284 -4.245 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.945 -1.500 -4.990 1.00 0.00 O ATOM 309 OD2 ASP A 39 0.835 -1.776 -4.440 1.00 0.00 O ATOM 0 H ASP A 39 2.570 0.066 -0.624 1.00 0.00 H new ATOM 0 HA ASP A 39 3.859 -1.581 -2.625 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.369 -0.568 -2.318 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.065 0.661 -3.356 1.00 0.00 H new ATOM 314 N GLN A 40 5.187 1.076 -1.914 1.00 0.00 N ATOM 315 CA GLN A 40 6.162 2.093 -2.208 1.00 0.00 C ATOM 316 C GLN A 40 7.513 1.811 -1.544 1.00 0.00 C ATOM 317 O GLN A 40 8.555 2.220 -2.054 1.00 0.00 O ATOM 318 CB GLN A 40 5.615 3.452 -1.781 1.00 0.00 C ATOM 319 CG GLN A 40 5.669 3.713 -0.283 1.00 0.00 C ATOM 320 CD GLN A 40 6.166 5.107 0.049 1.00 0.00 C ATOM 321 OE1 GLN A 40 5.424 6.084 -0.054 1.00 0.00 O ATOM 322 NE2 GLN A 40 7.428 5.206 0.449 1.00 0.00 N ATOM 0 H GLN A 40 5.066 0.889 -0.919 1.00 0.00 H new ATOM 0 HA GLN A 40 6.342 2.093 -3.283 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.177 4.233 -2.293 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.580 3.534 -2.114 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.675 3.575 0.142 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.322 2.977 0.187 1.00 0.00 H new ATOM 0 HE21 GLN A 40 8.008 4.370 0.520 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.818 6.118 0.685 1.00 0.00 H new ATOM 331 N VAL A 41 7.494 1.118 -0.407 1.00 0.00 N ATOM 332 CA VAL A 41 8.729 0.802 0.304 1.00 0.00 C ATOM 333 C VAL A 41 9.458 -0.355 -0.351 1.00 0.00 C ATOM 334 O VAL A 41 10.658 -0.275 -0.601 1.00 0.00 O ATOM 335 CB VAL A 41 8.474 0.492 1.784 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.749 0.033 2.477 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.886 1.705 2.488 1.00 0.00 C ATOM 0 H VAL A 41 6.645 0.768 0.037 1.00 0.00 H new ATOM 0 HA VAL A 41 9.359 1.690 0.249 1.00 0.00 H new ATOM 0 HB VAL A 41 7.753 -0.324 1.839 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.537 -0.179 3.525 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.122 -0.869 1.992 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.502 0.818 2.411 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.711 1.467 3.537 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.582 2.540 2.416 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.942 1.978 2.016 1.00 0.00 H new ATOM 347 N GLU A 42 8.728 -1.423 -0.639 1.00 0.00 N ATOM 348 CA GLU A 42 9.322 -2.596 -1.295 1.00 0.00 C ATOM 349 C GLU A 42 10.267 -2.136 -2.404 1.00 0.00 C ATOM 350 O GLU A 42 11.292 -2.764 -2.672 1.00 0.00 O ATOM 351 CB GLU A 42 8.263 -3.552 -1.888 1.00 0.00 C ATOM 352 CG GLU A 42 6.811 -3.113 -1.734 1.00 0.00 C ATOM 353 CD GLU A 42 5.878 -3.866 -2.662 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.871 -5.113 -2.612 1.00 0.00 O ATOM 355 OE2 GLU A 42 5.156 -3.207 -3.440 1.00 0.00 O ATOM 0 H GLU A 42 7.732 -1.509 -0.434 1.00 0.00 H new ATOM 0 HA GLU A 42 9.866 -3.150 -0.530 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.473 -3.682 -2.950 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.379 -4.529 -1.418 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.495 -3.267 -0.702 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.734 -2.044 -1.935 1.00 0.00 H new ATOM 362 N ASP A 43 9.912 -1.012 -3.023 1.00 0.00 N ATOM 363 CA ASP A 43 10.713 -0.418 -4.084 1.00 0.00 C ATOM 364 C ASP A 43 12.095 -0.089 -3.580 1.00 0.00 C ATOM 365 O ASP A 43 13.101 -0.364 -4.231 1.00 0.00 O ATOM 366 CB ASP A 43 10.047 0.864 -4.575 1.00 0.00 C ATOM 367 CG ASP A 43 9.383 0.699 -5.928 1.00 0.00 C ATOM 368 OD1 ASP A 43 9.135 -0.457 -6.331 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.110 1.726 -6.585 1.00 0.00 O ATOM 0 H ASP A 43 9.063 -0.491 -2.802 1.00 0.00 H new ATOM 0 HA ASP A 43 10.790 -1.135 -4.901 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.302 1.183 -3.846 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.794 1.656 -4.636 1.00 0.00 H new ATOM 374 N LEU A 44 12.129 0.512 -2.412 1.00 0.00 N ATOM 375 CA LEU A 44 13.373 0.903 -1.798 1.00 0.00 C ATOM 376 C LEU A 44 14.171 -0.300 -1.311 1.00 0.00 C ATOM 377 O LEU A 44 15.074 -0.180 -0.484 1.00 0.00 O ATOM 378 CB LEU A 44 13.124 1.899 -0.676 1.00 0.00 C ATOM 379 CG LEU A 44 12.917 3.324 -1.179 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.537 3.837 -0.795 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.003 4.249 -0.649 1.00 0.00 C ATOM 0 H LEU A 44 11.299 0.741 -1.865 1.00 0.00 H new ATOM 0 HA LEU A 44 13.980 1.393 -2.560 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.246 1.588 -0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.969 1.882 0.012 1.00 0.00 H new ATOM 0 HG LEU A 44 12.984 3.311 -2.267 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.412 4.855 -1.164 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.774 3.195 -1.236 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.435 3.829 0.290 1.00 0.00 H new ATOM 0 HD21 LEU A 44 13.834 5.259 -1.021 1.00 0.00 H new ATOM 0 HD22 LEU A 44 13.976 4.255 0.441 1.00 0.00 H new ATOM 0 HD23 LEU A 44 14.978 3.896 -0.986 1.00 0.00 H new ATOM 393 N ASN A 45 13.841 -1.449 -1.870 1.00 0.00 N ATOM 394 CA ASN A 45 14.513 -2.699 -1.568 1.00 0.00 C ATOM 395 C ASN A 45 14.651 -3.502 -2.855 1.00 0.00 C ATOM 396 O ASN A 45 15.667 -4.154 -3.096 1.00 0.00 O ATOM 397 CB ASN A 45 13.730 -3.487 -0.517 1.00 0.00 C ATOM 398 CG ASN A 45 14.459 -3.564 0.810 1.00 0.00 C ATOM 399 OD1 ASN A 45 14.244 -2.740 1.699 1.00 0.00 O ATOM 400 ND2 ASN A 45 15.328 -4.559 0.951 1.00 0.00 N ATOM 0 H ASN A 45 13.090 -1.542 -2.554 1.00 0.00 H new ATOM 0 HA ASN A 45 15.503 -2.497 -1.159 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.757 -3.020 -0.367 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.546 -4.496 -0.886 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.848 -4.662 1.822 1.00 0.00 H new ATOM 0 HD22 ASN A 45 15.475 -5.220 0.188 1.00 0.00 H new ATOM 407 N LEU A 46 13.625 -3.407 -3.695 1.00 0.00 N ATOM 408 CA LEU A 46 13.613 -4.071 -4.985 1.00 0.00 C ATOM 409 C LEU A 46 13.490 -3.017 -6.072 1.00 0.00 C ATOM 410 O LEU A 46 12.708 -3.145 -7.015 1.00 0.00 O ATOM 411 CB LEU A 46 12.463 -5.073 -5.074 1.00 0.00 C ATOM 412 CG LEU A 46 12.762 -6.455 -4.492 1.00 0.00 C ATOM 413 CD1 LEU A 46 11.473 -7.157 -4.093 1.00 0.00 C ATOM 414 CD2 LEU A 46 13.542 -7.296 -5.492 1.00 0.00 C ATOM 0 H LEU A 46 12.782 -2.868 -3.497 1.00 0.00 H new ATOM 0 HA LEU A 46 14.541 -4.628 -5.115 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.598 -4.657 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.183 -5.189 -6.121 1.00 0.00 H new ATOM 0 HG LEU A 46 13.373 -6.328 -3.598 1.00 0.00 H new ATOM 0 HD11 LEU A 46 11.706 -8.139 -3.681 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.952 -6.563 -3.342 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.836 -7.273 -4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 46 13.746 -8.276 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 46 12.956 -7.415 -6.403 1.00 0.00 H new ATOM 0 HD23 LEU A 46 14.483 -6.800 -5.728 1.00 0.00 H new ATOM 426 N ASP A 47 14.284 -1.971 -5.907 1.00 0.00 N ATOM 427 CA ASP A 47 14.321 -0.851 -6.826 1.00 0.00 C ATOM 428 C ASP A 47 15.267 0.237 -6.320 1.00 0.00 C ATOM 429 O ASP A 47 15.857 0.975 -7.107 1.00 0.00 O ATOM 430 CB ASP A 47 12.925 -0.264 -7.025 1.00 0.00 C ATOM 431 CG ASP A 47 12.259 -0.761 -8.293 1.00 0.00 C ATOM 432 OD1 ASP A 47 12.803 -0.506 -9.388 1.00 0.00 O ATOM 433 OD2 ASP A 47 11.194 -1.405 -8.191 1.00 0.00 O ATOM 0 H ASP A 47 14.927 -1.877 -5.121 1.00 0.00 H new ATOM 0 HA ASP A 47 14.688 -1.222 -7.783 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.302 -0.519 -6.168 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.993 0.823 -7.057 1.00 0.00 H new ATOM 438 N SER A 48 15.406 0.331 -5.000 1.00 0.00 N ATOM 439 CA SER A 48 16.285 1.332 -4.399 1.00 0.00 C ATOM 440 C SER A 48 17.715 1.077 -4.822 1.00 0.00 C ATOM 441 O SER A 48 18.462 2.000 -5.143 1.00 0.00 O ATOM 442 CB SER A 48 16.205 1.305 -2.873 1.00 0.00 C ATOM 443 OG SER A 48 17.449 1.646 -2.283 1.00 0.00 O ATOM 0 H SER A 48 14.925 -0.269 -4.330 1.00 0.00 H new ATOM 0 HA SER A 48 15.957 2.312 -4.745 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.437 2.001 -2.535 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.903 0.312 -2.541 1.00 0.00 H new ATOM 0 HG SER A 48 17.366 1.622 -1.307 1.00 0.00 H new ATOM 449 N LEU A 49 18.081 -0.197 -4.832 1.00 0.00 N ATOM 450 CA LEU A 49 19.422 -0.598 -5.235 1.00 0.00 C ATOM 451 C LEU A 49 19.494 -0.713 -6.755 1.00 0.00 C ATOM 452 O LEU A 49 20.405 -1.321 -7.316 1.00 0.00 O ATOM 453 CB LEU A 49 19.790 -1.922 -4.559 1.00 0.00 C ATOM 454 CG LEU A 49 19.509 -3.185 -5.381 1.00 0.00 C ATOM 455 CD1 LEU A 49 20.803 -3.765 -5.932 1.00 0.00 C ATOM 456 CD2 LEU A 49 18.773 -4.219 -4.540 1.00 0.00 C ATOM 0 H LEU A 49 17.470 -0.969 -4.566 1.00 0.00 H new ATOM 0 HA LEU A 49 20.142 0.157 -4.919 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.851 -1.900 -4.311 1.00 0.00 H new ATOM 0 HB3 LEU A 49 19.244 -1.993 -3.618 1.00 0.00 H new ATOM 0 HG LEU A 49 18.872 -2.911 -6.222 1.00 0.00 H new ATOM 0 HD11 LEU A 49 20.582 -4.661 -6.512 1.00 0.00 H new ATOM 0 HD12 LEU A 49 21.288 -3.028 -6.572 1.00 0.00 H new ATOM 0 HD13 LEU A 49 21.467 -4.022 -5.107 1.00 0.00 H new ATOM 0 HD21 LEU A 49 18.583 -5.108 -5.141 1.00 0.00 H new ATOM 0 HD22 LEU A 49 19.383 -4.488 -3.678 1.00 0.00 H new ATOM 0 HD23 LEU A 49 17.825 -3.802 -4.198 1.00 0.00 H new ATOM 468 N TRP A 50 18.499 -0.123 -7.394 1.00 0.00 N ATOM 469 CA TRP A 50 18.364 -0.123 -8.838 1.00 0.00 C ATOM 470 C TRP A 50 18.386 1.307 -9.367 1.00 0.00 C ATOM 471 O TRP A 50 18.517 1.544 -10.568 1.00 0.00 O ATOM 472 CB TRP A 50 17.034 -0.775 -9.213 1.00 0.00 C ATOM 473 CG TRP A 50 16.762 -2.058 -8.487 1.00 0.00 C ATOM 474 CD1 TRP A 50 16.814 -2.263 -7.141 1.00 0.00 C ATOM 475 CD2 TRP A 50 16.374 -3.304 -9.067 1.00 0.00 C ATOM 476 NE1 TRP A 50 16.503 -3.570 -6.849 1.00 0.00 N ATOM 477 CE2 TRP A 50 16.228 -4.229 -8.017 1.00 0.00 C ATOM 478 CE3 TRP A 50 16.143 -3.726 -10.373 1.00 0.00 C ATOM 479 CZ2 TRP A 50 15.861 -5.554 -8.239 1.00 0.00 C ATOM 480 CZ3 TRP A 50 15.776 -5.040 -10.596 1.00 0.00 C ATOM 481 CH2 TRP A 50 15.640 -5.942 -9.533 1.00 0.00 C ATOM 0 H TRP A 50 17.750 0.378 -6.915 1.00 0.00 H new ATOM 0 HA TRP A 50 19.193 -0.678 -9.276 1.00 0.00 H new ATOM 0 HB2 TRP A 50 16.226 -0.074 -9.007 1.00 0.00 H new ATOM 0 HB3 TRP A 50 17.024 -0.967 -10.286 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.063 -1.508 -6.410 1.00 0.00 H new ATOM 0 HE1 TRP A 50 16.481 -3.981 -5.916 1.00 0.00 H new ATOM 0 HE3 TRP A 50 16.249 -3.038 -11.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 15.755 -6.250 -7.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 15.591 -5.376 -11.606 1.00 0.00 H new ATOM 0 HH2 TRP A 50 15.355 -6.963 -9.738 1.00 0.00 H new ATOM 492 N GLU A 51 18.234 2.247 -8.446 1.00 0.00 N ATOM 493 CA GLU A 51 18.206 3.661 -8.761 1.00 0.00 C ATOM 494 C GLU A 51 19.595 4.174 -9.137 1.00 0.00 C ATOM 495 O GLU A 51 20.530 3.349 -9.210 1.00 0.00 O ATOM 496 CB GLU A 51 17.655 4.411 -7.547 1.00 0.00 C ATOM 497 CG GLU A 51 18.681 4.624 -6.449 1.00 0.00 C ATOM 498 CD GLU A 51 18.056 5.077 -5.144 1.00 0.00 C ATOM 499 OE1 GLU A 51 17.440 6.164 -5.126 1.00 0.00 O ATOM 500 OE2 GLU A 51 18.181 4.345 -4.140 1.00 0.00 O ATOM 501 OXT GLU A 51 19.735 5.396 -9.355 1.00 0.00 O ATOM 0 H GLU A 51 18.126 2.045 -7.452 1.00 0.00 H new ATOM 0 HA GLU A 51 17.564 3.830 -9.625 1.00 0.00 H new ATOM 0 HB2 GLU A 51 17.275 5.380 -7.871 1.00 0.00 H new ATOM 0 HB3 GLU A 51 16.809 3.856 -7.140 1.00 0.00 H new ATOM 0 HG2 GLU A 51 19.227 3.695 -6.283 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.408 5.367 -6.776 1.00 0.00 H new