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+ 148:sc= -0.253 (180deg=-1.09) USER MOD Single : A 40 GLN : amide:sc= -0.18 K(o=-0.18,f=-1.4!) USER MOD Single : A 45 ASN : amide:sc= -0.0211 X(o=-0.021,f=0) USER MOD Single : A 48 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 3.474 0.794 1.889 1.00 0.00 N ATOM 281 CA LYS A 38 4.160 -0.452 1.661 1.00 0.00 C ATOM 282 C LYS A 38 4.404 -0.639 0.198 1.00 0.00 C ATOM 283 O LYS A 38 5.395 -1.221 -0.208 1.00 0.00 O ATOM 284 CB LYS A 38 3.313 -1.590 2.184 1.00 0.00 C ATOM 285 CG LYS A 38 3.885 -2.963 1.896 1.00 0.00 C ATOM 286 CD LYS A 38 2.894 -4.057 2.250 1.00 0.00 C ATOM 287 CE LYS A 38 3.584 -5.249 2.892 1.00 0.00 C ATOM 288 NZ LYS A 38 4.368 -4.856 4.095 1.00 0.00 N ATOM 0 HA LYS A 38 5.118 -0.438 2.181 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.193 -1.476 3.261 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.318 -1.522 1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.149 -3.036 0.841 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.804 -3.103 2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.141 -3.661 2.932 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.370 -4.380 1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.838 -5.993 3.172 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.246 -5.720 2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.364 -5.637 4.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.348 -4.644 3.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.941 -4.012 4.527 1.00 0.00 H new ATOM 302 N ASP A 39 3.506 -0.097 -0.582 1.00 0.00 N ATOM 303 CA ASP A 39 3.630 -0.162 -2.022 1.00 0.00 C ATOM 304 C ASP A 39 4.623 0.889 -2.471 1.00 0.00 C ATOM 305 O ASP A 39 4.772 1.167 -3.661 1.00 0.00 O ATOM 306 CB ASP A 39 2.280 0.057 -2.684 1.00 0.00 C ATOM 307 CG ASP A 39 2.095 -0.793 -3.926 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.744 -1.856 -4.020 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.302 -0.395 -4.805 1.00 0.00 O ATOM 0 H ASP A 39 2.678 0.396 -0.248 1.00 0.00 H new ATOM 0 HA ASP A 39 3.986 -1.149 -2.316 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.488 -0.172 -1.971 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.176 1.109 -2.949 1.00 0.00 H new ATOM 314 N GLN A 40 5.289 1.482 -1.487 1.00 0.00 N ATOM 315 CA GLN A 40 6.256 2.516 -1.734 1.00 0.00 C ATOM 316 C GLN A 40 7.630 2.170 -1.157 1.00 0.00 C ATOM 317 O GLN A 40 8.653 2.631 -1.662 1.00 0.00 O ATOM 318 CB GLN A 40 5.739 3.829 -1.160 1.00 0.00 C ATOM 319 CG GLN A 40 5.784 3.904 0.357 1.00 0.00 C ATOM 320 CD GLN A 40 6.456 5.166 0.860 1.00 0.00 C ATOM 321 OE1 GLN A 40 6.513 6.175 0.158 1.00 0.00 O ATOM 322 NE2 GLN A 40 6.972 5.114 2.083 1.00 0.00 N ATOM 0 H GLN A 40 5.166 1.252 -0.501 1.00 0.00 H new ATOM 0 HA GLN A 40 6.389 2.613 -2.811 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.327 4.649 -1.571 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.711 3.977 -1.490 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.768 3.857 0.749 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.316 3.035 0.744 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.902 4.256 2.630 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.438 5.932 2.475 1.00 0.00 H new ATOM 331 N VAL A 41 7.654 1.360 -0.099 1.00 0.00 N ATOM 332 CA VAL A 41 8.912 0.972 0.525 1.00 0.00 C ATOM 333 C VAL A 41 9.558 -0.187 -0.211 1.00 0.00 C ATOM 334 O VAL A 41 10.746 -0.140 -0.529 1.00 0.00 O ATOM 335 CB VAL A 41 8.729 0.615 2.006 1.00 0.00 C ATOM 336 CG1 VAL A 41 10.054 0.209 2.636 1.00 0.00 C ATOM 337 CG2 VAL A 41 8.104 1.777 2.763 1.00 0.00 C ATOM 0 H VAL A 41 6.822 0.964 0.339 1.00 0.00 H new ATOM 0 HA VAL A 41 9.572 1.837 0.464 1.00 0.00 H new ATOM 0 HB VAL A 41 8.053 -0.238 2.069 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.897 -0.039 3.686 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.454 -0.660 2.114 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.761 1.035 2.560 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.982 1.505 3.811 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.752 2.651 2.688 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.130 2.009 2.333 1.00 0.00 H new ATOM 347 N GLU A 42 8.772 -1.218 -0.497 1.00 0.00 N ATOM 348 CA GLU A 42 9.287 -2.383 -1.230 1.00 0.00 C ATOM 349 C GLU A 42 10.159 -1.905 -2.387 1.00 0.00 C ATOM 350 O GLU A 42 11.147 -2.543 -2.751 1.00 0.00 O ATOM 351 CB GLU A 42 8.167 -3.296 -1.776 1.00 0.00 C ATOM 352 CG GLU A 42 6.740 -2.847 -1.483 1.00 0.00 C ATOM 353 CD GLU A 42 5.718 -3.586 -2.324 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.735 -3.420 -3.561 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.901 -4.333 -1.745 1.00 0.00 O ATOM 0 H GLU A 42 7.787 -1.278 -0.239 1.00 0.00 H new ATOM 0 HA GLU A 42 9.868 -2.976 -0.524 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.287 -3.379 -2.856 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.305 -4.295 -1.362 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.521 -3.006 -0.427 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.653 -1.776 -1.668 1.00 0.00 H new ATOM 362 N ASP A 43 9.786 -0.752 -2.938 1.00 0.00 N ATOM 363 CA ASP A 43 10.521 -0.136 -4.031 1.00 0.00 C ATOM 364 C ASP A 43 11.947 0.130 -3.621 1.00 0.00 C ATOM 365 O ASP A 43 12.896 -0.222 -4.317 1.00 0.00 O ATOM 366 CB ASP A 43 9.859 1.183 -4.418 1.00 0.00 C ATOM 367 CG ASP A 43 9.101 1.096 -5.728 1.00 0.00 C ATOM 368 OD1 ASP A 43 8.339 0.124 -5.910 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.270 2.002 -6.572 1.00 0.00 O ATOM 0 H ASP A 43 8.967 -0.223 -2.638 1.00 0.00 H new ATOM 0 HA ASP A 43 10.514 -0.818 -4.881 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.174 1.487 -3.626 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.621 1.958 -4.495 1.00 0.00 H new ATOM 374 N LEU A 44 12.086 0.772 -2.486 1.00 0.00 N ATOM 375 CA LEU A 44 13.387 1.114 -1.977 1.00 0.00 C ATOM 376 C LEU A 44 14.176 -0.109 -1.525 1.00 0.00 C ATOM 377 O LEU A 44 15.188 0.002 -0.832 1.00 0.00 O ATOM 378 CB LEU A 44 13.275 2.159 -0.881 1.00 0.00 C ATOM 379 CG LEU A 44 13.181 3.575 -1.434 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.882 4.240 -1.005 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.381 4.407 -1.003 1.00 0.00 C ATOM 0 H LEU A 44 11.308 1.068 -1.897 1.00 0.00 H new ATOM 0 HA LEU A 44 13.956 1.549 -2.798 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.395 1.950 -0.273 1.00 0.00 H new ATOM 0 HB3 LEU A 44 14.141 2.086 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 44 13.186 3.512 -2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.839 5.250 -1.412 1.00 0.00 H new ATOM 0 HD12 LEU A 44 11.037 3.662 -1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.839 4.286 0.083 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.291 5.414 -1.410 1.00 0.00 H new ATOM 0 HD22 LEU A 44 14.417 4.458 0.085 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.296 3.946 -1.375 1.00 0.00 H new ATOM 393 N ASN A 45 13.724 -1.262 -1.974 1.00 0.00 N ATOM 394 CA ASN A 45 14.377 -2.525 -1.694 1.00 0.00 C ATOM 395 C ASN A 45 14.466 -3.327 -2.989 1.00 0.00 C ATOM 396 O ASN A 45 15.430 -4.054 -3.227 1.00 0.00 O ATOM 397 CB ASN A 45 13.610 -3.305 -0.627 1.00 0.00 C ATOM 398 CG ASN A 45 14.422 -4.447 -0.047 1.00 0.00 C ATOM 399 OD1 ASN A 45 15.048 -4.307 1.004 1.00 0.00 O ATOM 400 ND2 ASN A 45 14.416 -5.585 -0.731 1.00 0.00 N ATOM 0 H ASN A 45 12.886 -1.350 -2.549 1.00 0.00 H new ATOM 0 HA ASN A 45 15.380 -2.341 -1.309 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.318 -2.627 0.175 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.691 -3.700 -1.060 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.944 -6.388 -0.390 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.883 -5.656 -1.598 1.00 0.00 H new ATOM 407 N LEU A 46 13.454 -3.147 -3.836 1.00 0.00 N ATOM 408 CA LEU A 46 13.390 -3.797 -5.134 1.00 0.00 C ATOM 409 C LEU A 46 13.165 -2.733 -6.196 1.00 0.00 C ATOM 410 O LEU A 46 12.320 -2.870 -7.080 1.00 0.00 O ATOM 411 CB LEU A 46 12.264 -4.826 -5.167 1.00 0.00 C ATOM 412 CG LEU A 46 12.666 -6.244 -4.757 1.00 0.00 C ATOM 413 CD1 LEU A 46 11.530 -6.927 -4.011 1.00 0.00 C ATOM 414 CD2 LEU A 46 13.069 -7.057 -5.978 1.00 0.00 C ATOM 0 H LEU A 46 12.656 -2.544 -3.636 1.00 0.00 H new ATOM 0 HA LEU A 46 14.325 -4.322 -5.326 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.464 -4.487 -4.508 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.853 -4.859 -6.176 1.00 0.00 H new ATOM 0 HG LEU A 46 13.524 -6.179 -4.088 1.00 0.00 H new ATOM 0 HD11 LEU A 46 11.835 -7.934 -3.728 1.00 0.00 H new ATOM 0 HD12 LEU A 46 11.288 -6.356 -3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.652 -6.981 -4.655 1.00 0.00 H new ATOM 0 HD21 LEU A 46 13.352 -8.063 -5.668 1.00 0.00 H new ATOM 0 HD22 LEU A 46 12.229 -7.113 -6.671 1.00 0.00 H new ATOM 0 HD23 LEU A 46 13.915 -6.578 -6.471 1.00 0.00 H new ATOM 426 N ASP A 47 13.939 -1.666 -6.071 1.00 0.00 N ATOM 427 CA ASP A 47 13.874 -0.529 -6.973 1.00 0.00 C ATOM 428 C ASP A 47 14.845 0.571 -6.548 1.00 0.00 C ATOM 429 O ASP A 47 15.283 1.374 -7.365 1.00 0.00 O ATOM 430 CB ASP A 47 12.463 0.046 -7.024 1.00 0.00 C ATOM 431 CG ASP A 47 11.650 -0.491 -8.186 1.00 0.00 C ATOM 432 OD1 ASP A 47 12.213 -1.245 -9.008 1.00 0.00 O ATOM 433 OD2 ASP A 47 10.450 -0.158 -8.275 1.00 0.00 O ATOM 0 H ASP A 47 14.636 -1.565 -5.333 1.00 0.00 H new ATOM 0 HA ASP A 47 14.154 -0.889 -7.963 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.949 -0.183 -6.091 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.521 1.132 -7.098 1.00 0.00 H new ATOM 438 N SER A 48 15.178 0.619 -5.269 1.00 0.00 N ATOM 439 CA SER A 48 16.107 1.630 -4.789 1.00 0.00 C ATOM 440 C SER A 48 17.535 1.166 -5.025 1.00 0.00 C ATOM 441 O SER A 48 18.442 1.976 -5.204 1.00 0.00 O ATOM 442 CB SER A 48 15.924 1.920 -3.302 1.00 0.00 C ATOM 443 OG SER A 48 17.072 2.548 -2.759 1.00 0.00 O ATOM 0 H SER A 48 14.826 -0.018 -4.554 1.00 0.00 H new ATOM 0 HA SER A 48 15.902 2.547 -5.342 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.053 2.560 -3.158 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.728 0.990 -2.768 1.00 0.00 H new ATOM 0 HG SER A 48 16.996 2.580 -1.782 1.00 0.00 H new ATOM 449 N LEU A 49 17.728 -0.151 -5.013 1.00 0.00 N ATOM 450 CA LEU A 49 19.054 -0.721 -5.220 1.00 0.00 C ATOM 451 C LEU A 49 19.193 -1.294 -6.623 1.00 0.00 C ATOM 452 O LEU A 49 20.121 -2.047 -6.920 1.00 0.00 O ATOM 453 CB LEU A 49 19.347 -1.793 -4.170 1.00 0.00 C ATOM 454 CG LEU A 49 18.650 -3.134 -4.407 1.00 0.00 C ATOM 455 CD1 LEU A 49 19.594 -4.113 -5.087 1.00 0.00 C ATOM 456 CD2 LEU A 49 18.136 -3.710 -3.096 1.00 0.00 C ATOM 0 H LEU A 49 16.989 -0.837 -4.863 1.00 0.00 H new ATOM 0 HA LEU A 49 19.785 0.080 -5.111 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.423 -1.961 -4.134 1.00 0.00 H new ATOM 0 HB3 LEU A 49 19.051 -1.414 -3.192 1.00 0.00 H new ATOM 0 HG LEU A 49 17.797 -2.966 -5.065 1.00 0.00 H new ATOM 0 HD11 LEU A 49 19.081 -5.061 -5.248 1.00 0.00 H new ATOM 0 HD12 LEU A 49 19.912 -3.705 -6.047 1.00 0.00 H new ATOM 0 HD13 LEU A 49 20.467 -4.275 -4.455 1.00 0.00 H new ATOM 0 HD21 LEU A 49 17.644 -4.664 -3.286 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.972 -3.863 -2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 49 17.424 -3.017 -2.648 1.00 0.00 H new ATOM 468 N TRP A 50 18.274 -0.898 -7.477 1.00 0.00 N ATOM 469 CA TRP A 50 18.263 -1.315 -8.871 1.00 0.00 C ATOM 470 C TRP A 50 18.450 -0.080 -9.753 1.00 0.00 C ATOM 471 O TRP A 50 18.554 -0.162 -10.977 1.00 0.00 O ATOM 472 CB TRP A 50 16.935 -2.028 -9.180 1.00 0.00 C ATOM 473 CG TRP A 50 15.878 -1.114 -9.695 1.00 0.00 C ATOM 474 CD1 TRP A 50 15.778 0.192 -9.399 1.00 0.00 C ATOM 475 CD2 TRP A 50 14.785 -1.425 -10.563 1.00 0.00 C ATOM 476 NE1 TRP A 50 14.695 0.748 -10.036 1.00 0.00 N ATOM 477 CE2 TRP A 50 14.065 -0.231 -10.761 1.00 0.00 C ATOM 478 CE3 TRP A 50 14.347 -2.589 -11.195 1.00 0.00 C ATOM 479 CZ2 TRP A 50 12.931 -0.170 -11.566 1.00 0.00 C ATOM 480 CZ3 TRP A 50 13.221 -2.529 -11.994 1.00 0.00 C ATOM 481 CH2 TRP A 50 12.524 -1.327 -12.175 1.00 0.00 C ATOM 0 H TRP A 50 17.507 -0.274 -7.227 1.00 0.00 H new ATOM 0 HA TRP A 50 19.075 -2.014 -9.071 1.00 0.00 H new ATOM 0 HB2 TRP A 50 17.115 -2.813 -9.914 1.00 0.00 H new ATOM 0 HB3 TRP A 50 16.574 -2.515 -8.274 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.454 0.730 -8.751 1.00 0.00 H new ATOM 0 HE1 TRP A 50 14.408 1.725 -9.979 1.00 0.00 H new ATOM 0 HE3 TRP A 50 14.878 -3.520 -11.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 12.392 0.756 -11.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 12.872 -3.424 -12.487 1.00 0.00 H new ATOM 0 HH2 TRP A 50 11.649 -1.313 -12.807 1.00 0.00 H new ATOM 492 N GLU A 51 18.446 1.065 -9.079 1.00 0.00 N ATOM 493 CA GLU A 51 18.564 2.370 -9.690 1.00 0.00 C ATOM 494 C GLU A 51 20.013 2.694 -10.045 1.00 0.00 C ATOM 495 O GLU A 51 20.920 2.116 -9.410 1.00 0.00 O ATOM 496 CB GLU A 51 18.008 3.381 -8.687 1.00 0.00 C ATOM 497 CG GLU A 51 18.829 3.457 -7.415 1.00 0.00 C ATOM 498 CD GLU A 51 19.982 4.438 -7.516 1.00 0.00 C ATOM 499 OE1 GLU A 51 20.173 5.022 -8.603 1.00 0.00 O ATOM 500 OE2 GLU A 51 20.695 4.621 -6.507 1.00 0.00 O ATOM 501 OXT GLU A 51 20.228 3.522 -10.955 1.00 0.00 O ATOM 0 H GLU A 51 18.358 1.104 -8.064 1.00 0.00 H new ATOM 0 HA GLU A 51 18.007 2.402 -10.626 1.00 0.00 H new ATOM 0 HB2 GLU A 51 17.974 4.366 -9.152 1.00 0.00 H new ATOM 0 HB3 GLU A 51 16.982 3.111 -8.437 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.182 3.748 -6.587 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.220 2.467 -7.181 1.00 0.00 H new