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+ -111:sc= 0.188 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 45 ASN : amide:sc= -0.253 X(o=-0.25,f=-0.064) USER MOD Single : A 48 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 3.031 1.273 1.904 1.00 0.00 N ATOM 281 CA LYS A 38 3.564 0.160 1.166 1.00 0.00 C ATOM 282 C LYS A 38 3.861 0.583 -0.238 1.00 0.00 C ATOM 283 O LYS A 38 4.819 0.135 -0.847 1.00 0.00 O ATOM 284 CB LYS A 38 2.557 -0.973 1.158 1.00 0.00 C ATOM 285 CG LYS A 38 2.974 -2.159 0.312 1.00 0.00 C ATOM 286 CD LYS A 38 1.841 -3.160 0.172 1.00 0.00 C ATOM 287 CE LYS A 38 1.891 -3.877 -1.167 1.00 0.00 C ATOM 288 NZ LYS A 38 1.355 -3.032 -2.270 1.00 0.00 N ATOM 0 HA LYS A 38 4.485 -0.180 1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.395 -1.309 2.182 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.603 -0.595 0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.282 -1.814 -0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.838 -2.645 0.764 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.898 -3.890 0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.885 -2.646 0.275 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.921 -4.156 -1.391 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.316 -4.801 -1.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.455 -3.431 -2.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.196 -2.065 -1.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.039 -3.009 -3.053 1.00 0.00 H new ATOM 302 N ASP A 39 3.056 1.497 -0.720 1.00 0.00 N ATOM 303 CA ASP A 39 3.244 2.037 -2.050 1.00 0.00 C ATOM 304 C ASP A 39 4.424 2.987 -2.027 1.00 0.00 C ATOM 305 O ASP A 39 4.679 3.722 -2.981 1.00 0.00 O ATOM 306 CB ASP A 39 1.988 2.754 -2.517 1.00 0.00 C ATOM 307 CG ASP A 39 1.725 2.567 -3.998 1.00 0.00 C ATOM 308 OD1 ASP A 39 1.268 1.471 -4.386 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.977 3.515 -4.770 1.00 0.00 O ATOM 0 H ASP A 39 2.261 1.886 -0.212 1.00 0.00 H new ATOM 0 HA ASP A 39 3.442 1.226 -2.750 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.132 2.386 -1.951 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.080 3.818 -2.300 1.00 0.00 H new ATOM 314 N GLN A 40 5.126 2.967 -0.902 1.00 0.00 N ATOM 315 CA GLN A 40 6.264 3.811 -0.690 1.00 0.00 C ATOM 316 C GLN A 40 7.491 3.015 -0.234 1.00 0.00 C ATOM 317 O GLN A 40 8.558 3.589 -0.014 1.00 0.00 O ATOM 318 CB GLN A 40 5.889 4.877 0.335 1.00 0.00 C ATOM 319 CG GLN A 40 5.841 4.373 1.770 1.00 0.00 C ATOM 320 CD GLN A 40 6.571 5.287 2.735 1.00 0.00 C ATOM 321 OE1 GLN A 40 7.768 5.533 2.590 1.00 0.00 O ATOM 322 NE2 GLN A 40 5.851 5.795 3.729 1.00 0.00 N ATOM 0 H GLN A 40 4.910 2.356 -0.114 1.00 0.00 H new ATOM 0 HA GLN A 40 6.539 4.282 -1.634 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.608 5.694 0.273 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.914 5.289 0.074 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.801 4.277 2.083 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.281 3.377 1.816 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.861 5.564 3.811 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.288 6.416 4.410 1.00 0.00 H new ATOM 331 N VAL A 41 7.339 1.697 -0.081 1.00 0.00 N ATOM 332 CA VAL A 41 8.441 0.855 0.362 1.00 0.00 C ATOM 333 C VAL A 41 8.752 -0.256 -0.629 1.00 0.00 C ATOM 334 O VAL A 41 9.918 -0.505 -0.932 1.00 0.00 O ATOM 335 CB VAL A 41 8.148 0.256 1.741 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.191 -0.785 2.128 1.00 0.00 C ATOM 337 CG2 VAL A 41 8.064 1.353 2.793 1.00 0.00 C ATOM 0 H VAL A 41 6.468 1.197 -0.257 1.00 0.00 H new ATOM 0 HA VAL A 41 9.320 1.497 0.428 1.00 0.00 H new ATOM 0 HB VAL A 41 7.183 -0.248 1.688 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.953 -1.190 3.112 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.191 -1.591 1.394 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.176 -0.320 2.156 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.855 0.909 3.766 1.00 0.00 H new ATOM 0 HG22 VAL A 41 9.012 1.890 2.835 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.265 2.047 2.532 1.00 0.00 H new ATOM 347 N GLU A 42 7.719 -0.926 -1.131 1.00 0.00 N ATOM 348 CA GLU A 42 7.923 -2.016 -2.101 1.00 0.00 C ATOM 349 C GLU A 42 8.996 -1.614 -3.108 1.00 0.00 C ATOM 350 O GLU A 42 9.770 -2.446 -3.583 1.00 0.00 O ATOM 351 CB GLU A 42 6.634 -2.407 -2.854 1.00 0.00 C ATOM 352 CG GLU A 42 5.408 -1.565 -2.541 1.00 0.00 C ATOM 353 CD GLU A 42 4.312 -1.729 -3.577 1.00 0.00 C ATOM 354 OE1 GLU A 42 4.008 -2.884 -3.941 1.00 0.00 O ATOM 355 OE2 GLU A 42 3.758 -0.702 -4.023 1.00 0.00 O ATOM 0 H GLU A 42 6.744 -0.744 -0.892 1.00 0.00 H new ATOM 0 HA GLU A 42 8.238 -2.890 -1.530 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.829 -2.349 -3.925 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.405 -3.448 -2.628 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.021 -1.842 -1.560 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.697 -0.515 -2.485 1.00 0.00 H new ATOM 362 N ASP A 43 9.043 -0.318 -3.402 1.00 0.00 N ATOM 363 CA ASP A 43 10.025 0.235 -4.321 1.00 0.00 C ATOM 364 C ASP A 43 11.422 -0.042 -3.827 1.00 0.00 C ATOM 365 O ASP A 43 12.280 -0.533 -4.556 1.00 0.00 O ATOM 366 CB ASP A 43 9.828 1.743 -4.440 1.00 0.00 C ATOM 367 CG ASP A 43 9.177 2.148 -5.749 1.00 0.00 C ATOM 368 OD1 ASP A 43 8.024 1.733 -5.992 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.820 2.880 -6.530 1.00 0.00 O ATOM 0 H ASP A 43 8.403 0.373 -3.010 1.00 0.00 H new ATOM 0 HA ASP A 43 9.890 -0.234 -5.296 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.213 2.091 -3.610 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.794 2.239 -4.351 1.00 0.00 H new ATOM 374 N LEU A 44 11.643 0.292 -2.579 1.00 0.00 N ATOM 375 CA LEU A 44 12.932 0.105 -1.971 1.00 0.00 C ATOM 376 C LEU A 44 13.254 -1.363 -1.724 1.00 0.00 C ATOM 377 O LEU A 44 14.153 -1.703 -0.956 1.00 0.00 O ATOM 378 CB LEU A 44 13.049 0.935 -0.705 1.00 0.00 C ATOM 379 CG LEU A 44 13.429 2.382 -0.992 1.00 0.00 C ATOM 380 CD1 LEU A 44 12.353 3.334 -0.491 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.779 2.721 -0.375 1.00 0.00 C ATOM 0 H LEU A 44 10.939 0.698 -1.963 1.00 0.00 H new ATOM 0 HA LEU A 44 13.682 0.459 -2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.100 0.911 -0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.797 0.489 -0.049 1.00 0.00 H new ATOM 0 HG LEU A 44 13.511 2.501 -2.072 1.00 0.00 H new ATOM 0 HD11 LEU A 44 12.647 4.361 -0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 44 11.410 3.113 -0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 44 12.230 3.211 0.585 1.00 0.00 H new ATOM 0 HD21 LEU A 44 15.028 3.759 -0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 44 14.732 2.579 0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.545 2.068 -0.794 1.00 0.00 H new ATOM 393 N ASN A 45 12.536 -2.216 -2.429 1.00 0.00 N ATOM 394 CA ASN A 45 12.738 -3.652 -2.367 1.00 0.00 C ATOM 395 C ASN A 45 12.687 -4.215 -3.784 1.00 0.00 C ATOM 396 O ASN A 45 13.400 -5.159 -4.124 1.00 0.00 O ATOM 397 CB ASN A 45 11.679 -4.312 -1.481 1.00 0.00 C ATOM 398 CG ASN A 45 12.289 -5.104 -0.342 1.00 0.00 C ATOM 399 OD1 ASN A 45 11.836 -5.022 0.799 1.00 0.00 O ATOM 400 ND2 ASN A 45 13.324 -5.878 -0.648 1.00 0.00 N ATOM 0 H ASN A 45 11.791 -1.931 -3.065 1.00 0.00 H new ATOM 0 HA ASN A 45 13.711 -3.865 -1.925 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.020 -3.545 -1.074 1.00 0.00 H new ATOM 0 HB3 ASN A 45 11.061 -4.973 -2.089 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.776 -6.435 0.077 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.667 -5.915 -1.608 1.00 0.00 H new ATOM 407 N LEU A 46 11.856 -3.587 -4.613 1.00 0.00 N ATOM 408 CA LEU A 46 11.709 -3.960 -6.009 1.00 0.00 C ATOM 409 C LEU A 46 11.916 -2.719 -6.865 1.00 0.00 C ATOM 410 O LEU A 46 11.161 -2.440 -7.797 1.00 0.00 O ATOM 411 CB LEU A 46 10.329 -4.567 -6.261 1.00 0.00 C ATOM 412 CG LEU A 46 10.336 -6.017 -6.753 1.00 0.00 C ATOM 413 CD1 LEU A 46 9.945 -6.966 -5.630 1.00 0.00 C ATOM 414 CD2 LEU A 46 9.401 -6.183 -7.942 1.00 0.00 C ATOM 0 H LEU A 46 11.266 -2.804 -4.330 1.00 0.00 H new ATOM 0 HA LEU A 46 12.452 -4.714 -6.270 1.00 0.00 H new ATOM 0 HB2 LEU A 46 9.753 -4.516 -5.337 1.00 0.00 H new ATOM 0 HB3 LEU A 46 9.808 -3.953 -6.996 1.00 0.00 H new ATOM 0 HG LEU A 46 11.348 -6.264 -7.074 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.956 -7.991 -6.000 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.654 -6.869 -4.808 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.944 -6.718 -5.276 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.420 -7.220 -8.277 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.386 -5.915 -7.647 1.00 0.00 H new ATOM 0 HD23 LEU A 46 9.726 -5.533 -8.754 1.00 0.00 H new ATOM 426 N ASP A 47 12.956 -1.982 -6.511 1.00 0.00 N ATOM 427 CA ASP A 47 13.324 -0.750 -7.189 1.00 0.00 C ATOM 428 C ASP A 47 14.542 -0.099 -6.537 1.00 0.00 C ATOM 429 O ASP A 47 15.274 0.649 -7.177 1.00 0.00 O ATOM 430 CB ASP A 47 12.167 0.241 -7.181 1.00 0.00 C ATOM 431 CG ASP A 47 11.334 0.185 -8.448 1.00 0.00 C ATOM 432 OD1 ASP A 47 11.697 -0.581 -9.365 1.00 0.00 O ATOM 433 OD2 ASP A 47 10.320 0.910 -8.523 1.00 0.00 O ATOM 0 H ASP A 47 13.575 -2.225 -5.737 1.00 0.00 H new ATOM 0 HA ASP A 47 13.570 -1.012 -8.218 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.527 0.038 -6.322 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.560 1.250 -7.055 1.00 0.00 H new ATOM 438 N SER A 48 14.759 -0.369 -5.261 1.00 0.00 N ATOM 439 CA SER A 48 15.906 0.205 -4.574 1.00 0.00 C ATOM 440 C SER A 48 17.142 -0.637 -4.844 1.00 0.00 C ATOM 441 O SER A 48 18.264 -0.134 -4.840 1.00 0.00 O ATOM 442 CB SER A 48 15.689 0.287 -3.066 1.00 0.00 C ATOM 443 OG SER A 48 16.921 0.427 -2.378 1.00 0.00 O ATOM 0 H SER A 48 14.169 -0.971 -4.687 1.00 0.00 H new ATOM 0 HA SER A 48 16.039 1.217 -4.957 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.042 1.133 -2.834 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.176 -0.611 -2.720 1.00 0.00 H new ATOM 0 HG SER A 48 16.772 0.319 -1.415 1.00 0.00 H new ATOM 449 N LEU A 49 16.925 -1.931 -5.070 1.00 0.00 N ATOM 450 CA LEU A 49 18.028 -2.845 -5.335 1.00 0.00 C ATOM 451 C LEU A 49 18.106 -3.197 -6.813 1.00 0.00 C ATOM 452 O LEU A 49 18.786 -4.142 -7.214 1.00 0.00 O ATOM 453 CB LEU A 49 17.890 -4.110 -4.488 1.00 0.00 C ATOM 454 CG LEU A 49 16.843 -5.110 -4.986 1.00 0.00 C ATOM 455 CD1 LEU A 49 17.503 -6.218 -5.791 1.00 0.00 C ATOM 456 CD2 LEU A 49 16.060 -5.691 -3.818 1.00 0.00 C ATOM 0 H LEU A 49 16.002 -2.365 -5.075 1.00 0.00 H new ATOM 0 HA LEU A 49 18.955 -2.342 -5.061 1.00 0.00 H new ATOM 0 HB2 LEU A 49 18.858 -4.610 -4.448 1.00 0.00 H new ATOM 0 HB3 LEU A 49 17.638 -3.821 -3.468 1.00 0.00 H new ATOM 0 HG LEU A 49 16.146 -4.582 -5.637 1.00 0.00 H new ATOM 0 HD11 LEU A 49 16.743 -6.919 -6.136 1.00 0.00 H new ATOM 0 HD12 LEU A 49 18.017 -5.787 -6.650 1.00 0.00 H new ATOM 0 HD13 LEU A 49 18.223 -6.744 -5.164 1.00 0.00 H new ATOM 0 HD21 LEU A 49 15.321 -6.399 -4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 49 16.743 -6.203 -3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 49 15.554 -4.887 -3.283 1.00 0.00 H new ATOM 468 N TRP A 50 17.426 -2.400 -7.609 1.00 0.00 N ATOM 469 CA TRP A 50 17.409 -2.561 -9.055 1.00 0.00 C ATOM 470 C TRP A 50 18.040 -1.321 -9.692 1.00 0.00 C ATOM 471 O TRP A 50 18.229 -1.235 -10.906 1.00 0.00 O ATOM 472 CB TRP A 50 15.959 -2.761 -9.531 1.00 0.00 C ATOM 473 CG TRP A 50 15.276 -1.492 -9.904 1.00 0.00 C ATOM 474 CD1 TRP A 50 15.550 -0.286 -9.380 1.00 0.00 C ATOM 475 CD2 TRP A 50 14.219 -1.301 -10.847 1.00 0.00 C ATOM 476 NE1 TRP A 50 14.744 0.676 -9.939 1.00 0.00 N ATOM 477 CE2 TRP A 50 13.912 0.073 -10.848 1.00 0.00 C ATOM 478 CE3 TRP A 50 13.507 -2.151 -11.693 1.00 0.00 C ATOM 479 CZ2 TRP A 50 12.923 0.615 -11.664 1.00 0.00 C ATOM 480 CZ3 TRP A 50 12.524 -1.614 -12.503 1.00 0.00 C ATOM 481 CH2 TRP A 50 12.240 -0.242 -12.484 1.00 0.00 C ATOM 0 H TRP A 50 16.865 -1.617 -7.274 1.00 0.00 H new ATOM 0 HA TRP A 50 17.983 -3.438 -9.352 1.00 0.00 H new ATOM 0 HB2 TRP A 50 15.956 -3.432 -10.390 1.00 0.00 H new ATOM 0 HB3 TRP A 50 15.390 -3.252 -8.741 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.299 -0.099 -8.625 1.00 0.00 H new ATOM 0 HE1 TRP A 50 14.761 1.671 -9.716 1.00 0.00 H new ATOM 0 HE3 TRP A 50 13.720 -3.210 -11.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 12.703 1.672 -11.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 11.966 -2.263 -13.162 1.00 0.00 H new ATOM 0 HH2 TRP A 50 11.466 0.147 -13.129 1.00 0.00 H new ATOM 492 N GLU A 51 18.318 -0.356 -8.822 1.00 0.00 N ATOM 493 CA GLU A 51 18.881 0.927 -9.181 1.00 0.00 C ATOM 494 C GLU A 51 20.385 0.830 -9.424 1.00 0.00 C ATOM 495 O GLU A 51 20.921 -0.296 -9.364 1.00 0.00 O ATOM 496 CB GLU A 51 18.575 1.883 -8.027 1.00 0.00 C ATOM 497 CG GLU A 51 19.269 1.487 -6.739 1.00 0.00 C ATOM 498 CD GLU A 51 20.670 2.056 -6.630 1.00 0.00 C ATOM 499 OE1 GLU A 51 20.885 3.197 -7.090 1.00 0.00 O ATOM 500 OE2 GLU A 51 21.553 1.360 -6.085 1.00 0.00 O ATOM 501 OXT GLU A 51 21.012 1.881 -9.672 1.00 0.00 O ATOM 0 H GLU A 51 18.151 -0.454 -7.821 1.00 0.00 H new ATOM 0 HA GLU A 51 18.444 1.287 -10.113 1.00 0.00 H new ATOM 0 HB2 GLU A 51 18.882 2.891 -8.305 1.00 0.00 H new ATOM 0 HB3 GLU A 51 17.498 1.912 -7.861 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.675 1.829 -5.891 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.317 0.400 -6.676 1.00 0.00 H new