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+ 170:sc= 0 (180deg=-0.0833) USER MOD Single : A 40 GLN : amide:sc= -0.354 X(o=-0.35,f=-0.086) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 3.151 0.519 0.844 1.00 0.00 N ATOM 281 CA LYS A 38 3.699 -0.687 0.283 1.00 0.00 C ATOM 282 C LYS A 38 4.014 -0.469 -1.161 1.00 0.00 C ATOM 283 O LYS A 38 4.960 -1.025 -1.694 1.00 0.00 O ATOM 284 CB LYS A 38 2.698 -1.813 0.424 1.00 0.00 C ATOM 285 CG LYS A 38 3.127 -3.101 -0.249 1.00 0.00 C ATOM 286 CD LYS A 38 2.002 -4.121 -0.256 1.00 0.00 C ATOM 287 CE LYS A 38 2.051 -4.996 -1.497 1.00 0.00 C ATOM 288 NZ LYS A 38 3.376 -5.654 -1.662 1.00 0.00 N ATOM 0 HA LYS A 38 4.613 -0.951 0.814 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.530 -2.006 1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.745 -1.494 0.003 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.438 -2.893 -1.273 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.992 -3.514 0.270 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.071 -4.746 0.634 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.042 -3.606 -0.210 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.273 -5.757 -1.435 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.835 -4.390 -2.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.318 -6.368 -2.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.089 -4.940 -1.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.648 -6.114 -0.770 1.00 0.00 H new ATOM 302 N ASP A 39 3.234 0.386 -1.771 1.00 0.00 N ATOM 303 CA ASP A 39 3.457 0.727 -3.163 1.00 0.00 C ATOM 304 C ASP A 39 4.596 1.722 -3.243 1.00 0.00 C ATOM 305 O ASP A 39 4.868 2.307 -4.291 1.00 0.00 O ATOM 306 CB ASP A 39 2.200 1.306 -3.790 1.00 0.00 C ATOM 307 CG ASP A 39 2.058 0.935 -5.254 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.192 -0.263 -5.579 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.813 1.844 -6.075 1.00 0.00 O ATOM 0 H ASP A 39 2.443 0.859 -1.334 1.00 0.00 H new ATOM 0 HA ASP A 39 3.714 -0.175 -3.718 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.327 0.950 -3.242 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.216 2.392 -3.693 1.00 0.00 H new ATOM 314 N GLN A 40 5.246 1.916 -2.101 1.00 0.00 N ATOM 315 CA GLN A 40 6.341 2.843 -1.991 1.00 0.00 C ATOM 316 C GLN A 40 7.593 2.198 -1.385 1.00 0.00 C ATOM 317 O GLN A 40 8.709 2.654 -1.632 1.00 0.00 O ATOM 318 CB GLN A 40 5.891 4.045 -1.167 1.00 0.00 C ATOM 319 CG GLN A 40 5.831 3.791 0.331 1.00 0.00 C ATOM 320 CD GLN A 40 6.471 4.903 1.139 1.00 0.00 C ATOM 321 OE1 GLN A 40 5.890 5.398 2.105 1.00 0.00 O ATOM 322 NE2 GLN A 40 7.675 5.303 0.746 1.00 0.00 N ATOM 0 H GLN A 40 5.021 1.431 -1.233 1.00 0.00 H new ATOM 0 HA GLN A 40 6.621 3.166 -2.994 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.572 4.875 -1.356 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.905 4.357 -1.510 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.790 3.679 0.635 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.332 2.849 0.556 1.00 0.00 H new ATOM 0 HE21 GLN A 40 8.120 4.865 -0.060 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.155 6.048 1.251 1.00 0.00 H new ATOM 331 N VAL A 41 7.409 1.145 -0.589 1.00 0.00 N ATOM 332 CA VAL A 41 8.538 0.467 0.041 1.00 0.00 C ATOM 333 C VAL A 41 9.178 -0.542 -0.895 1.00 0.00 C ATOM 334 O VAL A 41 10.398 -0.571 -1.037 1.00 0.00 O ATOM 335 CB VAL A 41 8.135 -0.220 1.353 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.284 -1.044 1.919 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.661 0.808 2.369 1.00 0.00 C ATOM 0 H VAL A 41 6.497 0.747 -0.367 1.00 0.00 H new ATOM 0 HA VAL A 41 9.271 1.240 0.272 1.00 0.00 H new ATOM 0 HB VAL A 41 7.311 -0.900 1.137 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.968 -1.518 2.848 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.571 -1.811 1.199 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.136 -0.393 2.115 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.379 0.303 3.293 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.465 1.516 2.573 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.799 1.343 1.970 1.00 0.00 H new ATOM 347 N GLU A 42 8.355 -1.366 -1.534 1.00 0.00 N ATOM 348 CA GLU A 42 8.869 -2.373 -2.476 1.00 0.00 C ATOM 349 C GLU A 42 9.997 -1.768 -3.308 1.00 0.00 C ATOM 350 O GLU A 42 10.966 -2.442 -3.657 1.00 0.00 O ATOM 351 CB GLU A 42 7.780 -2.927 -3.420 1.00 0.00 C ATOM 352 CG GLU A 42 6.389 -2.332 -3.251 1.00 0.00 C ATOM 353 CD GLU A 42 5.500 -2.593 -4.450 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.429 -3.759 -4.894 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.874 -1.633 -4.946 1.00 0.00 O ATOM 0 H GLU A 42 7.341 -1.364 -1.424 1.00 0.00 H new ATOM 0 HA GLU A 42 9.234 -3.208 -1.879 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.101 -2.764 -4.449 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.713 -4.005 -3.273 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.923 -2.751 -2.359 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.473 -1.257 -3.092 1.00 0.00 H new ATOM 362 N ASP A 43 9.861 -0.476 -3.596 1.00 0.00 N ATOM 363 CA ASP A 43 10.857 0.262 -4.357 1.00 0.00 C ATOM 364 C ASP A 43 12.200 0.193 -3.672 1.00 0.00 C ATOM 365 O ASP A 43 13.225 -0.088 -4.287 1.00 0.00 O ATOM 366 CB ASP A 43 10.435 1.723 -4.481 1.00 0.00 C ATOM 367 CG ASP A 43 9.919 2.069 -5.864 1.00 0.00 C ATOM 368 OD1 ASP A 43 9.198 1.237 -6.454 1.00 0.00 O ATOM 369 OD2 ASP A 43 10.236 3.172 -6.357 1.00 0.00 O ATOM 0 H ASP A 43 9.059 0.084 -3.308 1.00 0.00 H new ATOM 0 HA ASP A 43 10.936 -0.185 -5.348 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.660 1.937 -3.745 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.285 2.363 -4.244 1.00 0.00 H new ATOM 374 N LEU A 44 12.182 0.467 -2.391 1.00 0.00 N ATOM 375 CA LEU A 44 13.387 0.458 -1.606 1.00 0.00 C ATOM 376 C LEU A 44 13.937 -0.947 -1.401 1.00 0.00 C ATOM 377 O LEU A 44 14.767 -1.190 -0.525 1.00 0.00 O ATOM 378 CB LEU A 44 13.172 1.186 -0.291 1.00 0.00 C ATOM 379 CG LEU A 44 13.334 2.694 -0.429 1.00 0.00 C ATOM 380 CD1 LEU A 44 12.054 3.414 -0.028 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.514 3.190 0.394 1.00 0.00 C ATOM 0 H LEU A 44 11.338 0.701 -1.868 1.00 0.00 H new ATOM 0 HA LEU A 44 14.150 0.997 -2.167 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.173 0.964 0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.881 0.813 0.448 1.00 0.00 H new ATOM 0 HG LEU A 44 13.535 2.918 -1.477 1.00 0.00 H new ATOM 0 HD11 LEU A 44 12.193 4.490 -0.135 1.00 0.00 H new ATOM 0 HD12 LEU A 44 11.237 3.088 -0.671 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.815 3.180 1.009 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.609 4.270 0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 44 14.351 2.950 1.445 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.428 2.706 0.048 1.00 0.00 H new ATOM 393 N ASN A 45 13.496 -1.847 -2.257 1.00 0.00 N ATOM 394 CA ASN A 45 13.949 -3.225 -2.253 1.00 0.00 C ATOM 395 C ASN A 45 14.198 -3.662 -3.693 1.00 0.00 C ATOM 396 O ASN A 45 15.114 -4.433 -3.979 1.00 0.00 O ATOM 397 CB ASN A 45 12.920 -4.134 -1.579 1.00 0.00 C ATOM 398 CG ASN A 45 13.491 -4.867 -0.381 1.00 0.00 C ATOM 399 OD1 ASN A 45 13.547 -4.326 0.723 1.00 0.00 O ATOM 400 ND2 ASN A 45 13.921 -6.106 -0.595 1.00 0.00 N ATOM 0 H ASN A 45 12.808 -1.642 -2.981 1.00 0.00 H new ATOM 0 HA ASN A 45 14.875 -3.303 -1.683 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.065 -3.537 -1.262 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.551 -4.860 -2.304 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.317 -6.648 0.173 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.855 -6.515 -1.527 1.00 0.00 H new ATOM 407 N LEU A 46 13.385 -3.121 -4.596 1.00 0.00 N ATOM 408 CA LEU A 46 13.501 -3.388 -6.019 1.00 0.00 C ATOM 409 C LEU A 46 13.589 -2.058 -6.752 1.00 0.00 C ATOM 410 O LEU A 46 12.925 -1.830 -7.763 1.00 0.00 O ATOM 411 CB LEU A 46 12.303 -4.198 -6.512 1.00 0.00 C ATOM 412 CG LEU A 46 12.650 -5.512 -7.214 1.00 0.00 C ATOM 413 CD1 LEU A 46 11.480 -6.480 -7.142 1.00 0.00 C ATOM 414 CD2 LEU A 46 13.044 -5.255 -8.661 1.00 0.00 C ATOM 0 H LEU A 46 12.626 -2.483 -4.356 1.00 0.00 H new ATOM 0 HA LEU A 46 14.398 -3.976 -6.214 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.659 -4.418 -5.661 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.724 -3.580 -7.198 1.00 0.00 H new ATOM 0 HG LEU A 46 13.500 -5.963 -6.702 1.00 0.00 H new ATOM 0 HD11 LEU A 46 11.745 -7.409 -7.647 1.00 0.00 H new ATOM 0 HD12 LEU A 46 11.244 -6.688 -6.098 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.611 -6.038 -7.629 1.00 0.00 H new ATOM 0 HD21 LEU A 46 13.288 -6.201 -9.145 1.00 0.00 H new ATOM 0 HD22 LEU A 46 12.214 -4.782 -9.186 1.00 0.00 H new ATOM 0 HD23 LEU A 46 13.913 -4.598 -8.690 1.00 0.00 H new ATOM 426 N ASP A 47 14.421 -1.188 -6.202 1.00 0.00 N ATOM 427 CA ASP A 47 14.644 0.145 -6.734 1.00 0.00 C ATOM 428 C ASP A 47 15.622 0.935 -5.865 1.00 0.00 C ATOM 429 O ASP A 47 16.282 1.855 -6.338 1.00 0.00 O ATOM 430 CB ASP A 47 13.333 0.917 -6.832 1.00 0.00 C ATOM 431 CG ASP A 47 12.698 0.830 -8.207 1.00 0.00 C ATOM 432 OD1 ASP A 47 13.316 0.228 -9.110 1.00 0.00 O ATOM 433 OD2 ASP A 47 11.583 1.366 -8.380 1.00 0.00 O ATOM 0 H ASP A 47 14.966 -1.391 -5.364 1.00 0.00 H new ATOM 0 HA ASP A 47 15.071 0.024 -7.730 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.634 0.532 -6.090 1.00 0.00 H new ATOM 0 HB3 ASP A 47 13.514 1.963 -6.587 1.00 0.00 H new ATOM 438 N SER A 48 15.711 0.590 -4.590 1.00 0.00 N ATOM 439 CA SER A 48 16.627 1.290 -3.700 1.00 0.00 C ATOM 440 C SER A 48 18.019 0.693 -3.815 1.00 0.00 C ATOM 441 O SER A 48 19.017 1.368 -3.575 1.00 0.00 O ATOM 442 CB SER A 48 16.182 1.215 -2.242 1.00 0.00 C ATOM 443 OG SER A 48 17.253 1.523 -1.366 1.00 0.00 O ATOM 0 H SER A 48 15.171 -0.157 -4.153 1.00 0.00 H new ATOM 0 HA SER A 48 16.632 2.337 -4.005 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.359 1.909 -2.073 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.806 0.216 -2.024 1.00 0.00 H new ATOM 0 HG SER A 48 17.056 1.172 -0.473 1.00 0.00 H new ATOM 449 N LEU A 49 18.080 -0.587 -4.174 1.00 0.00 N ATOM 450 CA LEU A 49 19.361 -1.268 -4.314 1.00 0.00 C ATOM 451 C LEU A 49 19.713 -1.471 -5.780 1.00 0.00 C ATOM 452 O LEU A 49 20.612 -2.238 -6.125 1.00 0.00 O ATOM 453 CB LEU A 49 19.345 -2.605 -3.571 1.00 0.00 C ATOM 454 CG LEU A 49 18.598 -3.735 -4.284 1.00 0.00 C ATOM 455 CD1 LEU A 49 19.575 -4.652 -5.006 1.00 0.00 C ATOM 456 CD2 LEU A 49 17.753 -4.524 -3.295 1.00 0.00 C ATOM 0 H LEU A 49 17.265 -1.168 -4.371 1.00 0.00 H new ATOM 0 HA LEU A 49 20.130 -0.637 -3.868 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.374 -2.921 -3.401 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.893 -2.453 -2.591 1.00 0.00 H new ATOM 0 HG LEU A 49 17.934 -3.292 -5.026 1.00 0.00 H new ATOM 0 HD11 LEU A 49 19.024 -5.449 -5.506 1.00 0.00 H new ATOM 0 HD12 LEU A 49 20.135 -4.078 -5.745 1.00 0.00 H new ATOM 0 HD13 LEU A 49 20.267 -5.087 -4.285 1.00 0.00 H new ATOM 0 HD21 LEU A 49 17.229 -5.323 -3.820 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.397 -4.955 -2.529 1.00 0.00 H new ATOM 0 HD23 LEU A 49 17.026 -3.860 -2.827 1.00 0.00 H new ATOM 468 N TRP A 50 19.008 -0.747 -6.625 1.00 0.00 N ATOM 469 CA TRP A 50 19.222 -0.783 -8.063 1.00 0.00 C ATOM 470 C TRP A 50 19.684 0.598 -8.531 1.00 0.00 C ATOM 471 O TRP A 50 20.007 0.816 -9.699 1.00 0.00 O ATOM 472 CB TRP A 50 17.914 -1.196 -8.758 1.00 0.00 C ATOM 473 CG TRP A 50 17.062 -0.039 -9.154 1.00 0.00 C ATOM 474 CD1 TRP A 50 17.031 1.146 -8.524 1.00 0.00 C ATOM 475 CD2 TRP A 50 16.126 0.043 -10.231 1.00 0.00 C ATOM 476 NE1 TRP A 50 16.144 1.995 -9.139 1.00 0.00 N ATOM 477 CE2 TRP A 50 15.572 1.336 -10.197 1.00 0.00 C ATOM 478 CE3 TRP A 50 15.708 -0.844 -11.222 1.00 0.00 C ATOM 479 CZ2 TRP A 50 14.619 1.763 -11.118 1.00 0.00 C ATOM 480 CZ3 TRP A 50 14.760 -0.421 -12.137 1.00 0.00 C ATOM 481 CH2 TRP A 50 14.226 0.873 -12.080 1.00 0.00 C ATOM 0 H TRP A 50 18.265 -0.112 -6.334 1.00 0.00 H new ATOM 0 HA TRP A 50 19.991 -1.512 -8.318 1.00 0.00 H new ATOM 0 HB2 TRP A 50 18.152 -1.782 -9.645 1.00 0.00 H new ATOM 0 HB3 TRP A 50 17.346 -1.844 -8.091 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.621 1.397 -7.655 1.00 0.00 H new ATOM 0 HE1 TRP A 50 15.944 2.954 -8.856 1.00 0.00 H new ATOM 0 HE3 TRP A 50 16.116 -1.842 -11.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 14.205 2.760 -11.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 14.426 -1.100 -12.908 1.00 0.00 H new ATOM 0 HH2 TRP A 50 13.489 1.174 -12.810 1.00 0.00 H new ATOM 492 N GLU A 51 19.656 1.525 -7.580 1.00 0.00 N ATOM 493 CA GLU A 51 20.002 2.913 -7.790 1.00 0.00 C ATOM 494 C GLU A 51 21.512 3.129 -7.732 1.00 0.00 C ATOM 495 O GLU A 51 21.991 4.117 -8.328 1.00 0.00 O ATOM 496 CB GLU A 51 19.292 3.717 -6.699 1.00 0.00 C ATOM 497 CG GLU A 51 19.815 3.411 -5.311 1.00 0.00 C ATOM 498 CD GLU A 51 18.951 4.005 -4.216 1.00 0.00 C ATOM 499 OE1 GLU A 51 17.749 4.234 -4.466 1.00 0.00 O ATOM 500 OE2 GLU A 51 19.477 4.242 -3.108 1.00 0.00 O ATOM 501 OXT GLU A 51 22.202 2.309 -7.091 1.00 0.00 O ATOM 0 H GLU A 51 19.384 1.319 -6.619 1.00 0.00 H new ATOM 0 HA GLU A 51 19.686 3.237 -8.782 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.413 4.781 -6.901 1.00 0.00 H new ATOM 0 HB3 GLU A 51 18.223 3.505 -6.735 1.00 0.00 H new ATOM 0 HG2 GLU A 51 19.871 2.331 -5.178 1.00 0.00 H new ATOM 0 HG3 GLU A 51 20.830 3.797 -5.217 1.00 0.00 H new