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+ -158:sc= -0.0408 (180deg=-0.352) USER MOD Single : A 40 GLN : amide:sc= -0.0801 K(o=-0.08,f=-0.83) 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 2.407 0.389 -1.092 1.00 0.00 N ATOM 281 CA LYS A 38 2.914 -0.608 -1.998 1.00 0.00 C ATOM 282 C LYS A 38 3.369 0.060 -3.256 1.00 0.00 C ATOM 283 O LYS A 38 4.327 -0.354 -3.889 1.00 0.00 O ATOM 284 CB LYS A 38 1.825 -1.613 -2.313 1.00 0.00 C ATOM 285 CG LYS A 38 2.223 -2.639 -3.354 1.00 0.00 C ATOM 286 CD LYS A 38 1.027 -3.455 -3.812 1.00 0.00 C ATOM 287 CE LYS A 38 1.283 -4.115 -5.157 1.00 0.00 C ATOM 288 NZ LYS A 38 1.378 -3.118 -6.259 1.00 0.00 N ATOM 0 HA LYS A 38 3.754 -1.129 -1.538 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.544 -2.130 -1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.941 -1.079 -2.662 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.672 -2.136 -4.210 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.982 -3.303 -2.941 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.801 -4.219 -3.068 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.151 -2.810 -3.883 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.207 -4.691 -5.108 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.480 -4.819 -5.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.180 -3.584 -7.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.685 -2.359 -6.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.336 -2.713 -6.279 1.00 0.00 H new ATOM 302 N ASP A 39 2.695 1.136 -3.576 1.00 0.00 N ATOM 303 CA ASP A 39 3.054 1.920 -4.736 1.00 0.00 C ATOM 304 C ASP A 39 4.273 2.757 -4.391 1.00 0.00 C ATOM 305 O ASP A 39 4.679 3.645 -5.141 1.00 0.00 O ATOM 306 CB ASP A 39 1.896 2.808 -5.160 1.00 0.00 C ATOM 307 CG ASP A 39 1.798 2.960 -6.666 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.853 3.111 -7.316 1.00 0.00 O ATOM 309 OD2 ASP A 39 0.667 2.928 -7.194 1.00 0.00 O ATOM 0 H ASP A 39 1.895 1.491 -3.052 1.00 0.00 H new ATOM 0 HA ASP A 39 3.285 1.260 -5.572 1.00 0.00 H new ATOM 0 HB2 ASP A 39 0.964 2.390 -4.779 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.013 3.792 -4.706 1.00 0.00 H new ATOM 314 N GLN A 40 4.836 2.464 -3.221 1.00 0.00 N ATOM 315 CA GLN A 40 5.983 3.167 -2.719 1.00 0.00 C ATOM 316 C GLN A 40 7.034 2.217 -2.129 1.00 0.00 C ATOM 317 O GLN A 40 8.225 2.524 -2.131 1.00 0.00 O ATOM 318 CB GLN A 40 5.510 4.182 -1.680 1.00 0.00 C ATOM 319 CG GLN A 40 5.277 3.606 -0.291 1.00 0.00 C ATOM 320 CD GLN A 40 5.730 4.544 0.812 1.00 0.00 C ATOM 321 OE1 GLN A 40 5.810 5.757 0.617 1.00 0.00 O ATOM 322 NE2 GLN A 40 6.030 3.985 1.978 1.00 0.00 N ATOM 0 H GLN A 40 4.498 1.727 -2.602 1.00 0.00 H new ATOM 0 HA GLN A 40 6.473 3.681 -3.546 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.249 4.980 -1.609 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.583 4.636 -2.031 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.216 3.388 -0.165 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.810 2.660 -0.200 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.949 2.975 2.095 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.341 4.565 2.757 1.00 0.00 H new ATOM 331 N VAL A 41 6.587 1.070 -1.611 1.00 0.00 N ATOM 332 CA VAL A 41 7.498 0.100 -1.008 1.00 0.00 C ATOM 333 C VAL A 41 8.276 -0.672 -2.060 1.00 0.00 C ATOM 334 O VAL A 41 9.479 -0.873 -1.916 1.00 0.00 O ATOM 335 CB VAL A 41 6.751 -0.871 -0.074 1.00 0.00 C ATOM 336 CG1 VAL A 41 7.472 -2.209 0.043 1.00 0.00 C ATOM 337 CG2 VAL A 41 6.565 -0.243 1.299 1.00 0.00 C ATOM 0 H VAL A 41 5.605 0.793 -1.598 1.00 0.00 H new ATOM 0 HA VAL A 41 8.212 0.668 -0.411 1.00 0.00 H new ATOM 0 HB VAL A 41 5.772 -1.065 -0.511 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.914 -2.866 0.710 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.546 -2.670 -0.942 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.473 -2.049 0.445 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.036 -0.940 1.949 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.540 -0.014 1.729 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.986 0.675 1.204 1.00 0.00 H new ATOM 347 N GLU A 42 7.593 -1.102 -3.114 1.00 0.00 N ATOM 348 CA GLU A 42 8.254 -1.852 -4.196 1.00 0.00 C ATOM 349 C GLU A 42 9.635 -1.258 -4.467 1.00 0.00 C ATOM 350 O GLU A 42 10.586 -1.974 -4.777 1.00 0.00 O ATOM 351 CB GLU A 42 7.441 -1.862 -5.508 1.00 0.00 C ATOM 352 CG GLU A 42 6.132 -1.086 -5.483 1.00 0.00 C ATOM 353 CD GLU A 42 5.635 -0.747 -6.875 1.00 0.00 C ATOM 354 OE1 GLU A 42 6.477 -0.485 -7.759 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.403 -0.743 -7.080 1.00 0.00 O ATOM 0 H GLU A 42 6.593 -0.951 -3.250 1.00 0.00 H new ATOM 0 HA GLU A 42 8.337 -2.885 -3.857 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.066 -1.457 -6.304 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.223 -2.897 -5.770 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.375 -1.672 -4.963 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.269 -0.166 -4.915 1.00 0.00 H new ATOM 362 N ASP A 43 9.727 0.061 -4.321 1.00 0.00 N ATOM 363 CA ASP A 43 10.977 0.781 -4.518 1.00 0.00 C ATOM 364 C ASP A 43 12.046 0.248 -3.595 1.00 0.00 C ATOM 365 O ASP A 43 13.177 -0.010 -4.001 1.00 0.00 O ATOM 366 CB ASP A 43 10.768 2.266 -4.235 1.00 0.00 C ATOM 367 CG ASP A 43 10.674 3.096 -5.500 1.00 0.00 C ATOM 368 OD1 ASP A 43 11.712 3.273 -6.172 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.563 3.569 -5.818 1.00 0.00 O ATOM 0 H ASP A 43 8.940 0.657 -4.064 1.00 0.00 H new ATOM 0 HA ASP A 43 11.295 0.642 -5.551 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.856 2.396 -3.652 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.592 2.635 -3.624 1.00 0.00 H new ATOM 374 N LEU A 44 11.671 0.092 -2.347 1.00 0.00 N ATOM 375 CA LEU A 44 12.577 -0.400 -1.337 1.00 0.00 C ATOM 376 C LEU A 44 12.893 -1.880 -1.525 1.00 0.00 C ATOM 377 O LEU A 44 13.364 -2.556 -0.611 1.00 0.00 O ATOM 378 CB LEU A 44 12.024 -0.116 0.051 1.00 0.00 C ATOM 379 CG LEU A 44 12.319 1.301 0.528 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.031 2.040 0.859 1.00 0.00 C ATOM 381 CD2 LEU A 44 13.255 1.284 1.728 1.00 0.00 C ATOM 0 H LEU A 44 10.733 0.302 -2.005 1.00 0.00 H new ATOM 0 HA LEU A 44 13.521 0.133 -1.445 1.00 0.00 H new ATOM 0 HB2 LEU A 44 10.946 -0.275 0.047 1.00 0.00 H new ATOM 0 HB3 LEU A 44 12.449 -0.828 0.759 1.00 0.00 H new ATOM 0 HG LEU A 44 12.816 1.834 -0.283 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.267 3.049 1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.403 2.093 -0.030 1.00 0.00 H new ATOM 0 HD13 LEU A 44 10.499 1.508 1.648 1.00 0.00 H new ATOM 0 HD21 LEU A 44 13.451 2.306 2.051 1.00 0.00 H new ATOM 0 HD22 LEU A 44 12.791 0.729 2.543 1.00 0.00 H new ATOM 0 HD23 LEU A 44 14.194 0.805 1.450 1.00 0.00 H new ATOM 393 N ASN A 45 12.661 -2.349 -2.737 1.00 0.00 N ATOM 394 CA ASN A 45 12.939 -3.721 -3.123 1.00 0.00 C ATOM 395 C ASN A 45 13.486 -3.726 -4.545 1.00 0.00 C ATOM 396 O ASN A 45 14.398 -4.484 -4.877 1.00 0.00 O ATOM 397 CB ASN A 45 11.674 -4.573 -3.025 1.00 0.00 C ATOM 398 CG ASN A 45 11.782 -5.651 -1.964 1.00 0.00 C ATOM 399 OD1 ASN A 45 11.373 -5.454 -0.820 1.00 0.00 O ATOM 400 ND2 ASN A 45 12.335 -6.798 -2.340 1.00 0.00 N ATOM 0 H ASN A 45 12.270 -1.782 -3.490 1.00 0.00 H new ATOM 0 HA ASN A 45 13.678 -4.151 -2.447 1.00 0.00 H new ATOM 0 HB2 ASN A 45 10.823 -3.930 -2.800 1.00 0.00 H new ATOM 0 HB3 ASN A 45 11.476 -5.037 -3.991 1.00 0.00 H new ATOM 0 HD21 ASN A 45 12.435 -7.560 -1.669 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.660 -6.917 -3.299 1.00 0.00 H new ATOM 407 N LEU A 46 12.939 -2.834 -5.366 1.00 0.00 N ATOM 408 CA LEU A 46 13.374 -2.674 -6.742 1.00 0.00 C ATOM 409 C LEU A 46 13.898 -1.260 -6.922 1.00 0.00 C ATOM 410 O LEU A 46 13.591 -0.572 -7.896 1.00 0.00 O ATOM 411 CB LEU A 46 12.228 -2.952 -7.714 1.00 0.00 C ATOM 412 CG LEU A 46 12.133 -4.397 -8.207 1.00 0.00 C ATOM 413 CD1 LEU A 46 10.752 -4.677 -8.779 1.00 0.00 C ATOM 414 CD2 LEU A 46 13.209 -4.675 -9.246 1.00 0.00 C ATOM 0 H LEU A 46 12.184 -2.205 -5.093 1.00 0.00 H new ATOM 0 HA LEU A 46 14.165 -3.392 -6.959 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.288 -2.687 -7.229 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.337 -2.296 -8.578 1.00 0.00 H new ATOM 0 HG LEU A 46 12.293 -5.062 -7.359 1.00 0.00 H new ATOM 0 HD11 LEU A 46 10.704 -5.710 -9.124 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.999 -4.517 -8.007 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.562 -4.005 -9.616 1.00 0.00 H new ATOM 0 HD21 LEU A 46 13.128 -5.707 -9.587 1.00 0.00 H new ATOM 0 HD22 LEU A 46 13.079 -4.002 -10.093 1.00 0.00 H new ATOM 0 HD23 LEU A 46 14.192 -4.515 -8.803 1.00 0.00 H new ATOM 426 N ASP A 47 14.695 -0.850 -5.948 1.00 0.00 N ATOM 427 CA ASP A 47 15.300 0.466 -5.920 1.00 0.00 C ATOM 428 C ASP A 47 16.101 0.665 -4.635 1.00 0.00 C ATOM 429 O ASP A 47 17.083 1.406 -4.613 1.00 0.00 O ATOM 430 CB ASP A 47 14.238 1.556 -6.038 1.00 0.00 C ATOM 431 CG ASP A 47 14.109 2.093 -7.450 1.00 0.00 C ATOM 432 OD1 ASP A 47 15.103 2.643 -7.969 1.00 0.00 O ATOM 433 OD2 ASP A 47 13.014 1.962 -8.037 1.00 0.00 O ATOM 0 H ASP A 47 14.941 -1.431 -5.147 1.00 0.00 H new ATOM 0 HA ASP A 47 15.975 0.539 -6.773 1.00 0.00 H new ATOM 0 HB2 ASP A 47 13.276 1.158 -5.715 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.486 2.375 -5.363 1.00 0.00 H new ATOM 438 N SER A 48 15.676 0.000 -3.563 1.00 0.00 N ATOM 439 CA SER A 48 16.362 0.110 -2.280 1.00 0.00 C ATOM 440 C SER A 48 17.778 -0.415 -2.406 1.00 0.00 C ATOM 441 O SER A 48 18.727 0.170 -1.884 1.00 0.00 O ATOM 442 CB SER A 48 15.637 -0.678 -1.188 1.00 0.00 C ATOM 443 OG SER A 48 16.546 -1.186 -0.226 1.00 0.00 O ATOM 0 H SER A 48 14.864 -0.617 -3.558 1.00 0.00 H new ATOM 0 HA SER A 48 16.373 1.164 -2.001 1.00 0.00 H new ATOM 0 HB2 SER A 48 14.907 -0.035 -0.697 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.084 -1.502 -1.638 1.00 0.00 H new ATOM 0 HG SER A 48 16.053 -1.683 0.459 1.00 0.00 H new ATOM 449 N LEU A 49 17.905 -1.523 -3.123 1.00 0.00 N ATOM 450 CA LEU A 49 19.205 -2.141 -3.350 1.00 0.00 C ATOM 451 C LEU A 49 19.901 -1.468 -4.529 1.00 0.00 C ATOM 452 O LEU A 49 20.863 -1.986 -5.095 1.00 0.00 O ATOM 453 CB LEU A 49 19.029 -3.644 -3.590 1.00 0.00 C ATOM 454 CG LEU A 49 18.934 -4.074 -5.058 1.00 0.00 C ATOM 455 CD1 LEU A 49 20.232 -4.726 -5.511 1.00 0.00 C ATOM 456 CD2 LEU A 49 17.759 -5.018 -5.264 1.00 0.00 C ATOM 0 H LEU A 49 17.123 -2.013 -3.558 1.00 0.00 H new ATOM 0 HA LEU A 49 19.832 -2.009 -2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 49 19.867 -4.168 -3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.126 -3.973 -3.075 1.00 0.00 H new ATOM 0 HG LEU A 49 18.769 -3.184 -5.666 1.00 0.00 H new ATOM 0 HD11 LEU A 49 20.144 -5.024 -6.556 1.00 0.00 H new ATOM 0 HD12 LEU A 49 21.052 -4.016 -5.404 1.00 0.00 H new ATOM 0 HD13 LEU A 49 20.431 -5.605 -4.898 1.00 0.00 H new ATOM 0 HD21 LEU A 49 17.708 -5.312 -6.312 1.00 0.00 H new ATOM 0 HD22 LEU A 49 17.892 -5.905 -4.644 1.00 0.00 H new ATOM 0 HD23 LEU A 49 16.834 -4.514 -4.983 1.00 0.00 H new ATOM 468 N TRP A 50 19.376 -0.309 -4.880 1.00 0.00 N ATOM 469 CA TRP A 50 19.874 0.495 -5.978 1.00 0.00 C ATOM 470 C TRP A 50 20.358 1.843 -5.455 1.00 0.00 C ATOM 471 O TRP A 50 21.018 2.606 -6.160 1.00 0.00 O ATOM 472 CB TRP A 50 18.744 0.714 -6.984 1.00 0.00 C ATOM 473 CG TRP A 50 17.983 -0.534 -7.318 1.00 0.00 C ATOM 474 CD1 TRP A 50 17.422 -1.411 -6.437 1.00 0.00 C ATOM 475 CD2 TRP A 50 17.681 -1.030 -8.623 1.00 0.00 C ATOM 476 NE1 TRP A 50 16.808 -2.436 -7.115 1.00 0.00 N ATOM 477 CE2 TRP A 50 16.953 -2.224 -8.461 1.00 0.00 C ATOM 478 CE3 TRP A 50 17.963 -0.583 -9.911 1.00 0.00 C ATOM 479 CZ2 TRP A 50 16.504 -2.974 -9.545 1.00 0.00 C ATOM 480 CZ3 TRP A 50 17.516 -1.325 -10.988 1.00 0.00 C ATOM 481 CH2 TRP A 50 16.795 -2.511 -10.799 1.00 0.00 C ATOM 0 H TRP A 50 18.577 0.107 -4.401 1.00 0.00 H new ATOM 0 HA TRP A 50 20.706 -0.019 -6.459 1.00 0.00 H new ATOM 0 HB2 TRP A 50 18.052 1.455 -6.584 1.00 0.00 H new ATOM 0 HB3 TRP A 50 19.161 1.131 -7.901 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.456 -1.314 -5.362 1.00 0.00 H new ATOM 0 HE1 TRP A 50 16.324 -3.225 -6.687 1.00 0.00 H new ATOM 0 HE3 TRP A 50 18.522 0.328 -10.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 15.946 -3.888 -9.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 17.726 -0.985 -11.991 1.00 0.00 H new ATOM 0 HH2 TRP A 50 16.462 -3.071 -11.660 1.00 0.00 H new ATOM 492 N GLU A 51 19.997 2.120 -4.210 1.00 0.00 N ATOM 493 CA GLU A 51 20.346 3.359 -3.544 1.00 0.00 C ATOM 494 C GLU A 51 21.819 3.377 -3.139 1.00 0.00 C ATOM 495 O GLU A 51 22.289 2.366 -2.576 1.00 0.00 O ATOM 496 CB GLU A 51 19.440 3.519 -2.321 1.00 0.00 C ATOM 497 CG GLU A 51 19.881 2.700 -1.120 1.00 0.00 C ATOM 498 CD GLU A 51 20.922 3.411 -0.277 1.00 0.00 C ATOM 499 OE1 GLU A 51 20.747 4.619 -0.013 1.00 0.00 O ATOM 500 OE2 GLU A 51 21.911 2.759 0.119 1.00 0.00 O ATOM 501 OXT GLU A 51 22.488 4.401 -3.388 1.00 0.00 O ATOM 0 H GLU A 51 19.449 1.483 -3.632 1.00 0.00 H new ATOM 0 HA GLU A 51 20.197 4.195 -4.228 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.408 4.571 -2.039 1.00 0.00 H new ATOM 0 HB3 GLU A 51 18.424 3.231 -2.593 1.00 0.00 H new ATOM 0 HG2 GLU A 51 19.013 2.473 -0.502 1.00 0.00 H new ATOM 0 HG3 GLU A 51 20.286 1.748 -1.463 1.00 0.00 H new