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+ -149:sc= -0.126 (180deg=-0.663) USER MOD Single : A 40 GLN : amide:sc= -0.0271 X(o=-0.027,f=-0.53) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 48 SER OG : rot 38:sc= 0.0454 USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 3.015 -1.013 -0.141 1.00 0.00 N ATOM 281 CA LYS A 38 3.704 -2.265 -0.318 1.00 0.00 C ATOM 282 C LYS A 38 3.952 -2.486 -1.774 1.00 0.00 C ATOM 283 O LYS A 38 4.955 -3.059 -2.175 1.00 0.00 O ATOM 284 CB LYS A 38 2.864 -3.395 0.240 1.00 0.00 C ATOM 285 CG LYS A 38 3.451 -4.770 -0.006 1.00 0.00 C ATOM 286 CD LYS A 38 2.471 -5.868 0.375 1.00 0.00 C ATOM 287 CE LYS A 38 3.023 -6.751 1.483 1.00 0.00 C ATOM 288 NZ LYS A 38 4.338 -7.346 1.116 1.00 0.00 N ATOM 0 HA LYS A 38 4.656 -2.238 0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.741 -3.249 1.313 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.869 -3.350 -0.204 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.720 -4.869 -1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.369 -4.884 0.570 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.531 -5.421 0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.249 -6.478 -0.501 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.132 -6.164 2.395 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.312 -7.548 1.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.439 -8.275 1.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.391 -7.461 0.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.104 -6.718 1.434 1.00 0.00 H new ATOM 302 N ASP A 39 3.042 -1.973 -2.561 1.00 0.00 N ATOM 303 CA ASP A 39 3.172 -2.058 -3.997 1.00 0.00 C ATOM 304 C ASP A 39 4.137 -0.979 -4.456 1.00 0.00 C ATOM 305 O ASP A 39 4.306 -0.732 -5.650 1.00 0.00 O ATOM 306 CB ASP A 39 1.819 -1.893 -4.668 1.00 0.00 C ATOM 307 CG ASP A 39 1.673 -2.754 -5.907 1.00 0.00 C ATOM 308 OD1 ASP A 39 1.230 -3.914 -5.775 1.00 0.00 O ATOM 309 OD2 ASP A 39 2.003 -2.269 -7.010 1.00 0.00 O ATOM 0 H ASP A 39 2.203 -1.492 -2.235 1.00 0.00 H new ATOM 0 HA ASP A 39 3.557 -3.039 -4.277 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.032 -2.148 -3.958 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.677 -0.847 -4.939 1.00 0.00 H new ATOM 314 N GLN A 40 4.756 -0.330 -3.472 1.00 0.00 N ATOM 315 CA GLN A 40 5.691 0.733 -3.718 1.00 0.00 C ATOM 316 C GLN A 40 6.944 0.606 -2.846 1.00 0.00 C ATOM 317 O GLN A 40 8.030 1.017 -3.250 1.00 0.00 O ATOM 318 CB GLN A 40 4.991 2.069 -3.489 1.00 0.00 C ATOM 319 CG GLN A 40 4.925 2.513 -2.034 1.00 0.00 C ATOM 320 CD GLN A 40 5.122 4.007 -1.871 1.00 0.00 C ATOM 321 OE1 GLN A 40 4.797 4.789 -2.765 1.00 0.00 O ATOM 322 NE2 GLN A 40 5.657 4.412 -0.725 1.00 0.00 N ATOM 0 H GLN A 40 4.614 -0.537 -2.483 1.00 0.00 H new ATOM 0 HA GLN A 40 6.030 0.671 -4.752 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.506 2.837 -4.066 1.00 0.00 H new ATOM 0 HB3 GLN A 40 3.976 2.003 -3.881 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.959 2.230 -1.615 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.688 1.985 -1.462 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.911 3.729 -0.011 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.813 5.406 -0.558 1.00 0.00 H new ATOM 331 N VAL A 41 6.792 0.042 -1.646 1.00 0.00 N ATOM 332 CA VAL A 41 7.926 -0.120 -0.744 1.00 0.00 C ATOM 333 C VAL A 41 8.933 -1.092 -1.326 1.00 0.00 C ATOM 334 O VAL A 41 10.126 -0.805 -1.373 1.00 0.00 O ATOM 335 CB VAL A 41 7.481 -0.575 0.662 1.00 0.00 C ATOM 336 CG1 VAL A 41 8.523 -1.471 1.323 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.182 0.632 1.539 1.00 0.00 C ATOM 0 H VAL A 41 5.905 -0.305 -1.282 1.00 0.00 H new ATOM 0 HA VAL A 41 8.401 0.855 -0.636 1.00 0.00 H new ATOM 0 HB VAL A 41 6.570 -1.163 0.546 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.172 -1.770 2.311 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.681 -2.359 0.710 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.462 -0.926 1.421 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.869 0.295 2.527 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.078 1.246 1.631 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.384 1.221 1.087 1.00 0.00 H new ATOM 347 N GLU A 42 8.440 -2.236 -1.781 1.00 0.00 N ATOM 348 CA GLU A 42 9.305 -3.253 -2.393 1.00 0.00 C ATOM 349 C GLU A 42 10.358 -2.569 -3.261 1.00 0.00 C ATOM 350 O GLU A 42 11.510 -2.999 -3.329 1.00 0.00 O ATOM 351 CB GLU A 42 8.514 -4.264 -3.249 1.00 0.00 C ATOM 352 CG GLU A 42 7.020 -3.989 -3.383 1.00 0.00 C ATOM 353 CD GLU A 42 6.410 -4.685 -4.584 1.00 0.00 C ATOM 354 OE1 GLU A 42 6.979 -5.701 -5.034 1.00 0.00 O ATOM 355 OE2 GLU A 42 5.362 -4.214 -5.074 1.00 0.00 O ATOM 0 H GLU A 42 7.453 -2.488 -1.741 1.00 0.00 H new ATOM 0 HA GLU A 42 9.777 -3.809 -1.583 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.951 -4.288 -4.247 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.645 -5.257 -2.819 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.510 -4.318 -2.478 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.857 -2.915 -3.468 1.00 0.00 H new ATOM 362 N ASP A 43 9.943 -1.477 -3.898 1.00 0.00 N ATOM 363 CA ASP A 43 10.822 -0.684 -4.742 1.00 0.00 C ATOM 364 C ASP A 43 11.880 -0.020 -3.908 1.00 0.00 C ATOM 365 O ASP A 43 13.071 -0.099 -4.195 1.00 0.00 O ATOM 366 CB ASP A 43 10.020 0.394 -5.463 1.00 0.00 C ATOM 367 CG ASP A 43 9.937 0.164 -6.959 1.00 0.00 C ATOM 368 OD1 ASP A 43 10.195 -0.976 -7.400 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.613 1.124 -7.690 1.00 0.00 O ATOM 0 H ASP A 43 8.989 -1.120 -3.842 1.00 0.00 H new ATOM 0 HA ASP A 43 11.290 -1.347 -5.470 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.012 0.428 -5.049 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.475 1.366 -5.274 1.00 0.00 H new ATOM 374 N LEU A 44 11.430 0.645 -2.873 1.00 0.00 N ATOM 375 CA LEU A 44 12.321 1.345 -1.990 1.00 0.00 C ATOM 376 C LEU A 44 13.237 0.398 -1.230 1.00 0.00 C ATOM 377 O LEU A 44 13.850 0.762 -0.226 1.00 0.00 O ATOM 378 CB LEU A 44 11.549 2.260 -1.053 1.00 0.00 C ATOM 379 CG LEU A 44 11.189 3.597 -1.692 1.00 0.00 C ATOM 380 CD1 LEU A 44 9.679 3.763 -1.784 1.00 0.00 C ATOM 381 CD2 LEU A 44 11.813 4.751 -0.920 1.00 0.00 C ATOM 0 H LEU A 44 10.444 0.715 -2.623 1.00 0.00 H new ATOM 0 HA LEU A 44 12.968 1.970 -2.606 1.00 0.00 H new ATOM 0 HB2 LEU A 44 10.636 1.758 -0.734 1.00 0.00 H new ATOM 0 HB3 LEU A 44 12.144 2.440 -0.157 1.00 0.00 H new ATOM 0 HG LEU A 44 11.594 3.608 -2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 44 9.446 4.724 -2.243 1.00 0.00 H new ATOM 0 HD12 LEU A 44 9.261 2.960 -2.391 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.247 3.724 -0.784 1.00 0.00 H new ATOM 0 HD21 LEU A 44 11.543 5.694 -1.394 1.00 0.00 H new ATOM 0 HD22 LEU A 44 11.446 4.743 0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 44 12.898 4.643 -0.919 1.00 0.00 H new ATOM 393 N ASN A 45 13.351 -0.803 -1.757 1.00 0.00 N ATOM 394 CA ASN A 45 14.216 -1.821 -1.205 1.00 0.00 C ATOM 395 C ASN A 45 15.043 -2.424 -2.338 1.00 0.00 C ATOM 396 O ASN A 45 16.202 -2.795 -2.156 1.00 0.00 O ATOM 397 CB ASN A 45 13.394 -2.897 -0.496 1.00 0.00 C ATOM 398 CG ASN A 45 13.635 -2.917 1.001 1.00 0.00 C ATOM 399 OD1 ASN A 45 13.448 -1.911 1.685 1.00 0.00 O ATOM 400 ND2 ASN A 45 14.054 -4.067 1.518 1.00 0.00 N ATOM 0 H ASN A 45 12.841 -1.101 -2.588 1.00 0.00 H new ATOM 0 HA ASN A 45 14.883 -1.379 -0.465 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.335 -2.727 -0.688 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.641 -3.873 -0.914 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.234 -4.141 2.519 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.196 -4.876 0.914 1.00 0.00 H new ATOM 407 N LEU A 46 14.432 -2.480 -3.521 1.00 0.00 N ATOM 408 CA LEU A 46 15.085 -2.987 -4.717 1.00 0.00 C ATOM 409 C LEU A 46 14.958 -1.953 -5.824 1.00 0.00 C ATOM 410 O LEU A 46 14.721 -2.273 -6.989 1.00 0.00 O ATOM 411 CB LEU A 46 14.465 -4.312 -5.150 1.00 0.00 C ATOM 412 CG LEU A 46 15.461 -5.375 -5.616 1.00 0.00 C ATOM 413 CD1 LEU A 46 15.809 -6.318 -4.475 1.00 0.00 C ATOM 414 CD2 LEU A 46 14.899 -6.151 -6.798 1.00 0.00 C ATOM 0 H LEU A 46 13.471 -2.174 -3.672 1.00 0.00 H new ATOM 0 HA LEU A 46 16.139 -3.167 -4.504 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.891 -4.716 -4.316 1.00 0.00 H new ATOM 0 HB3 LEU A 46 13.760 -4.118 -5.958 1.00 0.00 H new ATOM 0 HG LEU A 46 16.374 -4.873 -5.937 1.00 0.00 H new ATOM 0 HD11 LEU A 46 16.519 -7.067 -4.826 1.00 0.00 H new ATOM 0 HD12 LEU A 46 16.254 -5.751 -3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 46 14.904 -6.813 -4.123 1.00 0.00 H new ATOM 0 HD21 LEU A 46 15.621 -6.903 -7.116 1.00 0.00 H new ATOM 0 HD22 LEU A 46 13.971 -6.641 -6.503 1.00 0.00 H new ATOM 0 HD23 LEU A 46 14.702 -5.466 -7.622 1.00 0.00 H new ATOM 426 N ASP A 47 15.121 -0.709 -5.415 1.00 0.00 N ATOM 427 CA ASP A 47 15.037 0.442 -6.296 1.00 0.00 C ATOM 428 C ASP A 47 15.402 1.734 -5.563 1.00 0.00 C ATOM 429 O ASP A 47 15.826 2.706 -6.180 1.00 0.00 O ATOM 430 CB ASP A 47 13.635 0.587 -6.879 1.00 0.00 C ATOM 431 CG ASP A 47 13.446 -0.188 -8.168 1.00 0.00 C ATOM 432 OD1 ASP A 47 13.956 0.265 -9.212 1.00 0.00 O ATOM 433 OD2 ASP A 47 12.784 -1.246 -8.132 1.00 0.00 O ATOM 0 H ASP A 47 15.319 -0.465 -4.445 1.00 0.00 H new ATOM 0 HA ASP A 47 15.751 0.274 -7.103 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.905 0.244 -6.145 1.00 0.00 H new ATOM 0 HB3 ASP A 47 13.431 1.642 -7.063 1.00 0.00 H new ATOM 438 N SER A 48 15.226 1.760 -4.248 1.00 0.00 N ATOM 439 CA SER A 48 15.556 2.954 -3.485 1.00 0.00 C ATOM 440 C SER A 48 17.028 2.940 -3.102 1.00 0.00 C ATOM 441 O SER A 48 17.632 3.988 -2.878 1.00 0.00 O ATOM 442 CB SER A 48 14.720 3.067 -2.214 1.00 0.00 C ATOM 443 OG SER A 48 15.281 4.008 -1.315 1.00 0.00 O ATOM 0 H SER A 48 14.863 0.982 -3.697 1.00 0.00 H new ATOM 0 HA SER A 48 15.337 3.812 -4.121 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.703 3.365 -2.469 1.00 0.00 H new ATOM 0 HB3 SER A 48 14.654 2.092 -1.731 1.00 0.00 H new ATOM 0 HG SER A 48 15.647 4.764 -1.819 1.00 0.00 H new ATOM 449 N LEU A 49 17.603 1.743 -3.020 1.00 0.00 N ATOM 450 CA LEU A 49 19.009 1.608 -2.663 1.00 0.00 C ATOM 451 C LEU A 49 19.842 1.233 -3.880 1.00 0.00 C ATOM 452 O LEU A 49 21.001 0.834 -3.769 1.00 0.00 O ATOM 453 CB LEU A 49 19.188 0.576 -1.549 1.00 0.00 C ATOM 454 CG LEU A 49 19.051 -0.882 -1.992 1.00 0.00 C ATOM 455 CD1 LEU A 49 20.413 -1.469 -2.335 1.00 0.00 C ATOM 456 CD2 LEU A 49 18.368 -1.705 -0.909 1.00 0.00 C ATOM 0 H LEU A 49 17.121 0.861 -3.194 1.00 0.00 H new ATOM 0 HA LEU A 49 19.359 2.572 -2.295 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.172 0.713 -1.101 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.453 0.774 -0.769 1.00 0.00 H new ATOM 0 HG LEU A 49 18.432 -0.913 -2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 49 20.294 -2.506 -2.648 1.00 0.00 H new ATOM 0 HD12 LEU A 49 20.863 -0.895 -3.145 1.00 0.00 H new ATOM 0 HD13 LEU A 49 21.059 -1.426 -1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 49 18.278 -2.740 -1.240 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.960 -1.667 0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 49 17.375 -1.299 -0.715 1.00 0.00 H new ATOM 468 N TRP A 50 19.233 1.397 -5.037 1.00 0.00 N ATOM 469 CA TRP A 50 19.875 1.120 -6.312 1.00 0.00 C ATOM 470 C TRP A 50 20.005 2.426 -7.097 1.00 0.00 C ATOM 471 O TRP A 50 20.574 2.475 -8.187 1.00 0.00 O ATOM 472 CB TRP A 50 19.033 0.092 -7.087 1.00 0.00 C ATOM 473 CG TRP A 50 18.037 0.715 -8.003 1.00 0.00 C ATOM 474 CD1 TRP A 50 17.444 1.904 -7.804 1.00 0.00 C ATOM 475 CD2 TRP A 50 17.518 0.197 -9.229 1.00 0.00 C ATOM 476 NE1 TRP A 50 16.587 2.193 -8.838 1.00 0.00 N ATOM 477 CE2 TRP A 50 16.614 1.152 -9.731 1.00 0.00 C ATOM 478 CE3 TRP A 50 17.731 -0.974 -9.953 1.00 0.00 C ATOM 479 CZ2 TRP A 50 15.926 0.969 -10.927 1.00 0.00 C ATOM 480 CZ3 TRP A 50 17.048 -1.158 -11.141 1.00 0.00 C ATOM 481 CH2 TRP A 50 16.155 -0.189 -11.619 1.00 0.00 C ATOM 0 H TRP A 50 18.272 1.728 -5.123 1.00 0.00 H new ATOM 0 HA TRP A 50 20.871 0.705 -6.157 1.00 0.00 H new ATOM 0 HB2 TRP A 50 19.698 -0.549 -7.666 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.511 -0.549 -6.377 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.617 2.543 -6.951 1.00 0.00 H new ATOM 0 HE1 TRP A 50 16.025 3.040 -8.927 1.00 0.00 H new ATOM 0 HE3 TRP A 50 18.418 -1.725 -9.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 15.236 1.714 -11.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 17.205 -2.063 -11.710 1.00 0.00 H new ATOM 0 HH2 TRP A 50 15.638 -0.360 -12.552 1.00 0.00 H new ATOM 492 N GLU A 51 19.411 3.466 -6.520 1.00 0.00 N ATOM 493 CA GLU A 51 19.357 4.790 -7.099 1.00 0.00 C ATOM 494 C GLU A 51 20.587 5.615 -6.727 1.00 0.00 C ATOM 495 O GLU A 51 20.529 6.855 -6.862 1.00 0.00 O ATOM 496 CB GLU A 51 18.077 5.447 -6.580 1.00 0.00 C ATOM 497 CG GLU A 51 18.125 5.740 -5.095 1.00 0.00 C ATOM 498 CD GLU A 51 16.862 6.407 -4.588 1.00 0.00 C ATOM 499 OE1 GLU A 51 16.532 7.507 -5.081 1.00 0.00 O ATOM 500 OE2 GLU A 51 16.201 5.831 -3.698 1.00 0.00 O ATOM 501 OXT GLU A 51 21.596 5.014 -6.302 1.00 0.00 O ATOM 0 H GLU A 51 18.945 3.402 -5.615 1.00 0.00 H new ATOM 0 HA GLU A 51 19.350 4.730 -8.187 1.00 0.00 H new ATOM 0 HB2 GLU A 51 17.906 6.376 -7.123 1.00 0.00 H new ATOM 0 HB3 GLU A 51 17.229 4.795 -6.789 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.283 4.809 -4.550 1.00 0.00 H new ATOM 0 HG3 GLU A 51 18.980 6.382 -4.883 1.00 0.00 H new