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 -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 3.010 -0.041 0.342 1.00 0.00 N ATOM 281 CA LYS A 38 3.474 -1.235 -0.312 1.00 0.00 C ATOM 282 C LYS A 38 3.784 -0.931 -1.741 1.00 0.00 C ATOM 283 O LYS A 38 4.689 -1.499 -2.332 1.00 0.00 O ATOM 284 CB LYS A 38 2.405 -2.304 -0.234 1.00 0.00 C ATOM 285 CG LYS A 38 2.740 -3.565 -1.008 1.00 0.00 C ATOM 286 CD LYS A 38 1.540 -4.493 -1.103 1.00 0.00 C ATOM 287 CE LYS A 38 1.761 -5.778 -0.321 1.00 0.00 C ATOM 288 NZ LYS A 38 0.490 -6.524 -0.107 1.00 0.00 N ATOM 0 HA LYS A 38 4.376 -1.595 0.183 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.240 -2.564 0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.468 -1.895 -0.612 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.077 -3.300 -2.010 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.566 -4.084 -0.521 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.655 -3.983 -0.723 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.346 -4.732 -2.149 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.468 -6.412 -0.856 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.211 -5.543 0.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.684 -7.393 0.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.176 -5.929 0.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.073 -6.771 -1.027 1.00 0.00 H new ATOM 302 N ASP A 39 3.047 0.010 -2.271 1.00 0.00 N ATOM 303 CA ASP A 39 3.271 0.441 -3.636 1.00 0.00 C ATOM 304 C ASP A 39 4.445 1.401 -3.656 1.00 0.00 C ATOM 305 O ASP A 39 4.741 2.036 -4.669 1.00 0.00 O ATOM 306 CB ASP A 39 2.032 1.103 -4.213 1.00 0.00 C ATOM 307 CG ASP A 39 1.877 0.851 -5.700 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.344 -0.205 -6.176 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.288 1.711 -6.389 1.00 0.00 O ATOM 0 H ASP A 39 2.290 0.493 -1.787 1.00 0.00 H new ATOM 0 HA ASP A 39 3.492 -0.429 -4.255 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.150 0.732 -3.691 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.081 2.177 -4.033 1.00 0.00 H new ATOM 314 N GLN A 40 5.100 1.503 -2.504 1.00 0.00 N ATOM 315 CA GLN A 40 6.231 2.378 -2.337 1.00 0.00 C ATOM 316 C GLN A 40 7.420 1.664 -1.691 1.00 0.00 C ATOM 317 O GLN A 40 8.570 2.043 -1.910 1.00 0.00 O ATOM 318 CB GLN A 40 5.806 3.594 -1.516 1.00 0.00 C ATOM 319 CG GLN A 40 5.765 3.364 -0.012 1.00 0.00 C ATOM 320 CD GLN A 40 6.284 4.552 0.774 1.00 0.00 C ATOM 321 OE1 GLN A 40 5.511 5.396 1.228 1.00 0.00 O ATOM 322 NE2 GLN A 40 7.599 4.624 0.939 1.00 0.00 N ATOM 0 H GLN A 40 4.853 0.977 -1.666 1.00 0.00 H new ATOM 0 HA GLN A 40 6.566 2.703 -3.322 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.492 4.415 -1.726 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.818 3.912 -1.848 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.740 3.152 0.292 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.359 2.483 0.233 1.00 0.00 H new ATOM 0 HE21 GLN A 40 8.203 3.902 0.545 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.006 5.401 1.459 1.00 0.00 H new ATOM 331 N VAL A 41 7.144 0.635 -0.891 1.00 0.00 N ATOM 332 CA VAL A 41 8.207 -0.109 -0.225 1.00 0.00 C ATOM 333 C VAL A 41 8.938 -1.005 -1.207 1.00 0.00 C ATOM 334 O VAL A 41 10.165 -0.992 -1.271 1.00 0.00 O ATOM 335 CB VAL A 41 7.671 -0.933 0.959 1.00 0.00 C ATOM 336 CG1 VAL A 41 8.589 -2.103 1.292 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.475 -0.044 2.178 1.00 0.00 C ATOM 0 H VAL A 41 6.201 0.301 -0.691 1.00 0.00 H new ATOM 0 HA VAL A 41 8.913 0.621 0.172 1.00 0.00 H new ATOM 0 HB VAL A 41 6.706 -1.346 0.665 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.177 -2.661 2.133 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.670 -2.760 0.426 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.577 -1.726 1.556 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.096 -0.642 3.007 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.428 0.403 2.460 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.760 0.745 1.942 1.00 0.00 H new ATOM 347 N GLU A 42 8.178 -1.774 -1.976 1.00 0.00 N ATOM 348 CA GLU A 42 8.767 -2.672 -2.981 1.00 0.00 C ATOM 349 C GLU A 42 9.937 -1.974 -3.673 1.00 0.00 C ATOM 350 O GLU A 42 10.938 -2.599 -4.023 1.00 0.00 O ATOM 351 CB GLU A 42 7.745 -3.129 -4.043 1.00 0.00 C ATOM 352 CG GLU A 42 6.345 -2.538 -3.915 1.00 0.00 C ATOM 353 CD GLU A 42 5.548 -2.657 -5.198 1.00 0.00 C ATOM 354 OE1 GLU A 42 6.134 -2.458 -6.283 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.336 -2.951 -5.119 1.00 0.00 O ATOM 0 H GLU A 42 7.159 -1.800 -1.930 1.00 0.00 H new ATOM 0 HA GLU A 42 9.110 -3.562 -2.453 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.136 -2.877 -5.029 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.666 -4.215 -4.000 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.812 -3.045 -3.111 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.421 -1.488 -3.634 1.00 0.00 H new ATOM 362 N ASP A 43 9.796 -0.661 -3.840 1.00 0.00 N ATOM 363 CA ASP A 43 10.825 0.162 -4.459 1.00 0.00 C ATOM 364 C ASP A 43 12.112 0.074 -3.681 1.00 0.00 C ATOM 365 O ASP A 43 13.188 -0.135 -4.237 1.00 0.00 O ATOM 366 CB ASP A 43 10.370 1.617 -4.496 1.00 0.00 C ATOM 367 CG ASP A 43 10.015 2.085 -5.894 1.00 0.00 C ATOM 368 OD1 ASP A 43 9.649 1.232 -6.730 1.00 0.00 O ATOM 369 OD2 ASP A 43 10.104 3.303 -6.153 1.00 0.00 O ATOM 0 H ASP A 43 8.967 -0.142 -3.550 1.00 0.00 H new ATOM 0 HA ASP A 43 10.992 -0.203 -5.472 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.504 1.739 -3.846 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.161 2.251 -4.095 1.00 0.00 H new ATOM 374 N LEU A 44 11.993 0.250 -2.389 1.00 0.00 N ATOM 375 CA LEU A 44 13.140 0.213 -1.522 1.00 0.00 C ATOM 376 C LEU A 44 13.741 -1.181 -1.414 1.00 0.00 C ATOM 377 O LEU A 44 14.519 -1.476 -0.508 1.00 0.00 O ATOM 378 CB LEU A 44 12.805 0.795 -0.159 1.00 0.00 C ATOM 379 CG LEU A 44 12.872 2.317 -0.138 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.513 2.914 0.199 1.00 0.00 C ATOM 381 CD2 LEU A 44 13.931 2.799 0.842 1.00 0.00 C ATOM 0 H LEU A 44 11.107 0.421 -1.914 1.00 0.00 H new ATOM 0 HA LEU A 44 13.910 0.839 -1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 44 11.805 0.475 0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.496 0.395 0.583 1.00 0.00 H new ATOM 0 HG LEU A 44 13.154 2.656 -1.135 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.586 4.002 0.208 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.784 2.605 -0.550 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.195 2.563 1.181 1.00 0.00 H new ATOM 0 HD21 LEU A 44 13.960 3.889 0.839 1.00 0.00 H new ATOM 0 HD22 LEU A 44 13.688 2.445 1.844 1.00 0.00 H new ATOM 0 HD23 LEU A 44 14.905 2.409 0.546 1.00 0.00 H new ATOM 393 N ASN A 45 13.402 -2.008 -2.382 1.00 0.00 N ATOM 394 CA ASN A 45 13.916 -3.360 -2.475 1.00 0.00 C ATOM 395 C ASN A 45 14.318 -3.633 -3.922 1.00 0.00 C ATOM 396 O ASN A 45 15.293 -4.332 -4.194 1.00 0.00 O ATOM 397 CB ASN A 45 12.869 -4.368 -2.000 1.00 0.00 C ATOM 398 CG ASN A 45 13.298 -5.100 -0.743 1.00 0.00 C ATOM 399 OD1 ASN A 45 13.064 -4.633 0.371 1.00 0.00 O ATOM 400 ND2 ASN A 45 13.931 -6.254 -0.918 1.00 0.00 N ATOM 0 H ASN A 45 12.757 -1.759 -3.132 1.00 0.00 H new ATOM 0 HA ASN A 45 14.789 -3.466 -1.831 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.929 -3.850 -1.812 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.681 -5.092 -2.792 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.245 -6.791 -0.110 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.104 -6.603 -1.861 1.00 0.00 H new ATOM 407 N LEU A 46 13.566 -3.032 -4.841 1.00 0.00 N ATOM 408 CA LEU A 46 13.826 -3.145 -6.266 1.00 0.00 C ATOM 409 C LEU A 46 13.903 -1.747 -6.856 1.00 0.00 C ATOM 410 O LEU A 46 13.327 -1.454 -7.903 1.00 0.00 O ATOM 411 CB LEU A 46 12.728 -3.952 -6.951 1.00 0.00 C ATOM 412 CG LEU A 46 12.984 -5.457 -7.037 1.00 0.00 C ATOM 413 CD1 LEU A 46 12.440 -6.163 -5.805 1.00 0.00 C ATOM 414 CD2 LEU A 46 12.362 -6.032 -8.301 1.00 0.00 C ATOM 0 H LEU A 46 12.758 -2.452 -4.613 1.00 0.00 H new ATOM 0 HA LEU A 46 14.770 -3.667 -6.425 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.792 -3.789 -6.417 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.590 -3.565 -7.961 1.00 0.00 H new ATOM 0 HG LEU A 46 14.061 -5.621 -7.078 1.00 0.00 H new ATOM 0 HD11 LEU A 46 12.632 -7.233 -5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 46 12.932 -5.772 -4.914 1.00 0.00 H new ATOM 0 HD13 LEU A 46 11.366 -5.991 -5.732 1.00 0.00 H new ATOM 0 HD21 LEU A 46 12.554 -7.104 -8.346 1.00 0.00 H new ATOM 0 HD22 LEU A 46 11.286 -5.856 -8.290 1.00 0.00 H new ATOM 0 HD23 LEU A 46 12.799 -5.548 -9.174 1.00 0.00 H new ATOM 426 N ASP A 47 14.621 -0.896 -6.142 1.00 0.00 N ATOM 427 CA ASP A 47 14.813 0.494 -6.517 1.00 0.00 C ATOM 428 C ASP A 47 15.681 1.225 -5.493 1.00 0.00 C ATOM 429 O ASP A 47 16.339 2.208 -5.816 1.00 0.00 O ATOM 430 CB ASP A 47 13.473 1.215 -6.637 1.00 0.00 C ATOM 431 CG ASP A 47 12.927 1.219 -8.050 1.00 0.00 C ATOM 432 OD1 ASP A 47 13.507 1.914 -8.909 1.00 0.00 O ATOM 433 OD2 ASP A 47 11.915 0.530 -8.298 1.00 0.00 O ATOM 0 H ASP A 47 15.092 -1.155 -5.275 1.00 0.00 H new ATOM 0 HA ASP A 47 15.316 0.501 -7.484 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.750 0.738 -5.975 1.00 0.00 H new ATOM 0 HB3 ASP A 47 13.588 2.244 -6.295 1.00 0.00 H new ATOM 438 N SER A 48 15.680 0.757 -4.254 1.00 0.00 N ATOM 439 CA SER A 48 16.491 1.394 -3.228 1.00 0.00 C ATOM 440 C SER A 48 17.916 0.871 -3.305 1.00 0.00 C ATOM 441 O SER A 48 18.864 1.566 -2.946 1.00 0.00 O ATOM 442 CB SER A 48 15.946 1.136 -1.826 1.00 0.00 C ATOM 443 OG SER A 48 16.936 1.376 -0.840 1.00 0.00 O ATOM 0 H SER A 48 15.137 -0.047 -3.938 1.00 0.00 H new ATOM 0 HA SER A 48 16.465 2.468 -3.412 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.084 1.778 -1.644 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.597 0.106 -1.752 1.00 0.00 H new ATOM 0 HG SER A 48 16.617 1.055 0.029 1.00 0.00 H new ATOM 449 N LEU A 49 18.058 -0.369 -3.769 1.00 0.00 N ATOM 450 CA LEU A 49 19.375 -0.982 -3.885 1.00 0.00 C ATOM 451 C LEU A 49 19.844 -1.003 -5.332 1.00 0.00 C ATOM 452 O LEU A 49 20.801 -1.691 -5.687 1.00 0.00 O ATOM 453 CB LEU A 49 19.364 -2.395 -3.301 1.00 0.00 C ATOM 454 CG LEU A 49 18.719 -3.457 -4.194 1.00 0.00 C ATOM 455 CD1 LEU A 49 19.780 -4.203 -4.988 1.00 0.00 C ATOM 456 CD2 LEU A 49 17.893 -4.427 -3.362 1.00 0.00 C ATOM 0 H LEU A 49 17.284 -0.962 -4.068 1.00 0.00 H new ATOM 0 HA LEU A 49 20.079 -0.378 -3.313 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.391 -2.693 -3.091 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.836 -2.374 -2.347 1.00 0.00 H new ATOM 0 HG LEU A 49 18.053 -2.956 -4.897 1.00 0.00 H new ATOM 0 HD11 LEU A 49 19.303 -4.954 -5.617 1.00 0.00 H new ATOM 0 HD12 LEU A 49 20.327 -3.499 -5.615 1.00 0.00 H new ATOM 0 HD13 LEU A 49 20.472 -4.691 -4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 49 17.443 -5.174 -4.015 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.536 -4.921 -2.634 1.00 0.00 H new ATOM 0 HD23 LEU A 49 17.107 -3.881 -2.840 1.00 0.00 H new ATOM 468 N TRP A 50 19.175 -0.212 -6.142 1.00 0.00 N ATOM 469 CA TRP A 50 19.503 -0.072 -7.552 1.00 0.00 C ATOM 470 C TRP A 50 19.972 1.362 -7.804 1.00 0.00 C ATOM 471 O TRP A 50 20.400 1.727 -8.899 1.00 0.00 O ATOM 472 CB TRP A 50 18.266 -0.413 -8.403 1.00 0.00 C ATOM 473 CG TRP A 50 17.446 0.779 -8.755 1.00 0.00 C ATOM 474 CD1 TRP A 50 17.325 1.882 -7.999 1.00 0.00 C ATOM 475 CD2 TRP A 50 16.642 0.987 -9.918 1.00 0.00 C ATOM 476 NE1 TRP A 50 16.506 2.799 -8.613 1.00 0.00 N ATOM 477 CE2 TRP A 50 16.070 2.268 -9.800 1.00 0.00 C ATOM 478 CE3 TRP A 50 16.355 0.222 -11.046 1.00 0.00 C ATOM 479 CZ2 TRP A 50 15.228 2.799 -10.774 1.00 0.00 C ATOM 480 CZ3 TRP A 50 15.517 0.747 -12.013 1.00 0.00 C ATOM 481 CH2 TRP A 50 14.964 2.027 -11.872 1.00 0.00 C ATOM 0 H TRP A 50 18.383 0.357 -5.843 1.00 0.00 H new ATOM 0 HA TRP A 50 20.303 -0.758 -7.831 1.00 0.00 H new ATOM 0 HB2 TRP A 50 18.589 -0.907 -9.320 1.00 0.00 H new ATOM 0 HB3 TRP A 50 17.645 -1.125 -7.860 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.804 2.028 -7.042 1.00 0.00 H new ATOM 0 HE1 TRP A 50 16.263 3.720 -8.247 1.00 0.00 H new ATOM 0 HE3 TRP A 50 16.779 -0.764 -11.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 14.799 3.784 -10.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 15.285 0.161 -12.890 1.00 0.00 H new ATOM 0 HH2 TRP A 50 14.316 2.412 -12.646 1.00 0.00 H new ATOM 492 N GLU A 51 19.831 2.163 -6.752 1.00 0.00 N ATOM 493 CA GLU A 51 20.161 3.570 -6.750 1.00 0.00 C ATOM 494 C GLU A 51 21.665 3.792 -6.602 1.00 0.00 C ATOM 495 O GLU A 51 22.281 3.115 -5.753 1.00 0.00 O ATOM 496 CB GLU A 51 19.398 4.202 -5.585 1.00 0.00 C ATOM 497 CG GLU A 51 19.864 3.694 -4.235 1.00 0.00 C ATOM 498 CD GLU A 51 21.024 4.494 -3.673 1.00 0.00 C ATOM 499 OE1 GLU A 51 21.522 5.396 -4.379 1.00 0.00 O ATOM 500 OE2 GLU A 51 21.433 4.220 -2.525 1.00 0.00 O ATOM 501 OXT GLU A 51 22.212 4.641 -7.338 1.00 0.00 O ATOM 0 H GLU A 51 19.473 1.834 -5.855 1.00 0.00 H new ATOM 0 HA GLU A 51 19.877 4.028 -7.697 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.518 5.285 -5.622 1.00 0.00 H new ATOM 0 HB3 GLU A 51 18.334 3.995 -5.699 1.00 0.00 H new ATOM 0 HG2 GLU A 51 19.031 3.728 -3.532 1.00 0.00 H new ATOM 0 HG3 GLU A 51 20.161 2.649 -4.328 1.00 0.00 H new