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+ 178:sc= 0 (180deg=-0.00717) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot -60:sc= -4.19! USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 3.404 0.494 1.456 1.00 0.00 N ATOM 281 CA LYS A 38 4.076 -0.774 1.337 1.00 0.00 C ATOM 282 C LYS A 38 4.263 -1.109 -0.106 1.00 0.00 C ATOM 283 O LYS A 38 5.240 -1.731 -0.493 1.00 0.00 O ATOM 284 CB LYS A 38 3.250 -1.848 2.010 1.00 0.00 C ATOM 285 CG LYS A 38 3.812 -3.245 1.846 1.00 0.00 C ATOM 286 CD LYS A 38 2.845 -4.292 2.369 1.00 0.00 C ATOM 287 CE LYS A 38 2.895 -5.562 1.537 1.00 0.00 C ATOM 288 NZ LYS A 38 4.228 -6.221 1.608 1.00 0.00 N ATOM 0 HA LYS A 38 5.052 -0.715 1.820 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.172 -1.620 3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.239 -1.823 1.604 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.022 -3.434 0.793 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.760 -3.323 2.379 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.086 -4.526 3.406 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.832 -3.890 2.360 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.129 -6.255 1.886 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.662 -5.325 0.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.210 -7.101 1.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.952 -5.583 1.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.455 -6.440 2.599 1.00 0.00 H new ATOM 302 N ASP A 39 3.335 -0.646 -0.900 1.00 0.00 N ATOM 303 CA ASP A 39 3.408 -0.852 -2.329 1.00 0.00 C ATOM 304 C ASP A 39 4.376 0.158 -2.916 1.00 0.00 C ATOM 305 O ASP A 39 4.480 0.318 -4.132 1.00 0.00 O ATOM 306 CB ASP A 39 2.034 -0.708 -2.960 1.00 0.00 C ATOM 307 CG ASP A 39 1.813 -1.677 -4.105 1.00 0.00 C ATOM 308 OD1 ASP A 39 1.796 -2.900 -3.852 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.657 -1.214 -5.254 1.00 0.00 O ATOM 0 H ASP A 39 2.518 -0.123 -0.585 1.00 0.00 H new ATOM 0 HA ASP A 39 3.763 -1.862 -2.537 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.270 -0.870 -2.199 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.910 0.312 -3.323 1.00 0.00 H new ATOM 314 N GLN A 40 5.073 0.851 -2.018 1.00 0.00 N ATOM 315 CA GLN A 40 6.023 1.863 -2.401 1.00 0.00 C ATOM 316 C GLN A 40 7.379 1.676 -1.715 1.00 0.00 C ATOM 317 O GLN A 40 8.409 2.081 -2.252 1.00 0.00 O ATOM 318 CB GLN A 40 5.438 3.240 -2.095 1.00 0.00 C ATOM 319 CG GLN A 40 5.531 3.659 -0.634 1.00 0.00 C ATOM 320 CD GLN A 40 5.911 5.117 -0.470 1.00 0.00 C ATOM 321 OE1 GLN A 40 6.955 5.557 -0.953 1.00 0.00 O ATOM 322 NE2 GLN A 40 5.062 5.877 0.213 1.00 0.00 N ATOM 0 H GLN A 40 4.987 0.719 -1.010 1.00 0.00 H new ATOM 0 HA GLN A 40 6.207 1.773 -3.472 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.952 3.982 -2.705 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.390 3.250 -2.396 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.573 3.480 -0.147 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.268 3.036 -0.127 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.208 5.471 0.596 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.264 6.867 0.354 1.00 0.00 H new ATOM 331 N VAL A 41 7.380 1.070 -0.528 1.00 0.00 N ATOM 332 CA VAL A 41 8.623 0.851 0.203 1.00 0.00 C ATOM 333 C VAL A 41 9.400 -0.313 -0.381 1.00 0.00 C ATOM 334 O VAL A 41 10.604 -0.212 -0.602 1.00 0.00 O ATOM 335 CB VAL A 41 8.374 0.623 1.702 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.621 0.090 2.398 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.900 1.908 2.364 1.00 0.00 C ATOM 0 H VAL A 41 6.543 0.726 -0.058 1.00 0.00 H new ATOM 0 HA VAL A 41 9.218 1.758 0.097 1.00 0.00 H new ATOM 0 HB VAL A 41 7.592 -0.130 1.800 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.411 -0.060 3.457 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.911 -0.859 1.948 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.434 0.808 2.288 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.728 1.729 3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.660 2.680 2.245 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.972 2.237 1.897 1.00 0.00 H new ATOM 347 N GLU A 42 8.706 -1.412 -0.641 1.00 0.00 N ATOM 348 CA GLU A 42 9.347 -2.596 -1.231 1.00 0.00 C ATOM 349 C GLU A 42 10.290 -2.158 -2.350 1.00 0.00 C ATOM 350 O GLU A 42 11.340 -2.761 -2.573 1.00 0.00 O ATOM 351 CB GLU A 42 8.329 -3.615 -1.789 1.00 0.00 C ATOM 352 CG GLU A 42 6.860 -3.223 -1.672 1.00 0.00 C ATOM 353 CD GLU A 42 5.969 -4.050 -2.579 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.650 -5.200 -2.210 1.00 0.00 O ATOM 355 OE2 GLU A 42 5.590 -3.547 -3.658 1.00 0.00 O ATOM 0 H GLU A 42 7.708 -1.516 -0.458 1.00 0.00 H new ATOM 0 HA GLU A 42 9.898 -3.094 -0.433 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.556 -3.787 -2.841 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.474 -4.564 -1.272 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.535 -3.344 -0.639 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.747 -2.168 -1.920 1.00 0.00 H new ATOM 362 N ASP A 43 9.905 -1.081 -3.029 1.00 0.00 N ATOM 363 CA ASP A 43 10.700 -0.514 -4.110 1.00 0.00 C ATOM 364 C ASP A 43 12.063 -0.115 -3.604 1.00 0.00 C ATOM 365 O ASP A 43 13.081 -0.338 -4.254 1.00 0.00 O ATOM 366 CB ASP A 43 10.001 0.718 -4.673 1.00 0.00 C ATOM 367 CG ASP A 43 9.364 0.465 -6.026 1.00 0.00 C ATOM 368 OD1 ASP A 43 10.092 0.493 -7.040 1.00 0.00 O ATOM 369 OD2 ASP A 43 8.136 0.239 -6.071 1.00 0.00 O ATOM 0 H ASP A 43 9.036 -0.579 -2.845 1.00 0.00 H new ATOM 0 HA ASP A 43 10.810 -1.267 -4.890 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.235 1.048 -3.972 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.722 1.530 -4.762 1.00 0.00 H new ATOM 374 N LEU A 44 12.063 0.485 -2.436 1.00 0.00 N ATOM 375 CA LEU A 44 13.284 0.938 -1.820 1.00 0.00 C ATOM 376 C LEU A 44 14.113 -0.224 -1.287 1.00 0.00 C ATOM 377 O LEU A 44 14.974 -0.057 -0.423 1.00 0.00 O ATOM 378 CB LEU A 44 12.984 1.960 -0.736 1.00 0.00 C ATOM 379 CG LEU A 44 12.726 3.355 -1.293 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.324 3.829 -0.938 1.00 0.00 C ATOM 381 CD2 LEU A 44 13.772 4.340 -0.792 1.00 0.00 C ATOM 0 H LEU A 44 11.221 0.671 -1.891 1.00 0.00 H new ATOM 0 HA LEU A 44 13.887 1.425 -2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.113 1.634 -0.167 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.822 2.001 -0.040 1.00 0.00 H new ATOM 0 HG LEU A 44 12.801 3.304 -2.379 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.163 4.827 -1.346 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.590 3.142 -1.359 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.213 3.858 0.146 1.00 0.00 H new ATOM 0 HD21 LEU A 44 13.567 5.329 -1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 44 13.737 4.385 0.297 1.00 0.00 H new ATOM 0 HD23 LEU A 44 14.762 4.013 -1.110 1.00 0.00 H new ATOM 393 N ASN A 45 13.860 -1.391 -1.851 1.00 0.00 N ATOM 394 CA ASN A 45 14.575 -2.607 -1.509 1.00 0.00 C ATOM 395 C ASN A 45 14.761 -3.437 -2.773 1.00 0.00 C ATOM 396 O ASN A 45 15.803 -4.056 -2.983 1.00 0.00 O ATOM 397 CB ASN A 45 13.809 -3.397 -0.449 1.00 0.00 C ATOM 398 CG ASN A 45 14.471 -3.332 0.914 1.00 0.00 C ATOM 399 OD1 ASN A 45 14.284 -2.373 1.663 1.00 0.00 O ATOM 400 ND2 ASN A 45 15.251 -4.355 1.242 1.00 0.00 N ATOM 0 H ASN A 45 13.145 -1.523 -2.567 1.00 0.00 H new ATOM 0 HA ASN A 45 15.551 -2.356 -1.093 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.793 -3.009 -0.375 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.731 -4.438 -0.762 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.724 -4.367 2.146 1.00 0.00 H new ATOM 0 HD22 ASN A 45 15.378 -5.129 0.590 1.00 0.00 H new ATOM 407 N LEU A 46 13.744 -3.402 -3.629 1.00 0.00 N ATOM 408 CA LEU A 46 13.777 -4.101 -4.900 1.00 0.00 C ATOM 409 C LEU A 46 13.619 -3.085 -6.018 1.00 0.00 C ATOM 410 O LEU A 46 12.864 -3.279 -6.971 1.00 0.00 O ATOM 411 CB LEU A 46 12.676 -5.161 -4.969 1.00 0.00 C ATOM 412 CG LEU A 46 13.151 -6.563 -5.352 1.00 0.00 C ATOM 413 CD1 LEU A 46 12.094 -7.599 -5.001 1.00 0.00 C ATOM 414 CD2 LEU A 46 13.489 -6.625 -6.834 1.00 0.00 C ATOM 0 H LEU A 46 12.879 -2.889 -3.458 1.00 0.00 H new ATOM 0 HA LEU A 46 14.731 -4.617 -5.007 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.182 -5.214 -3.999 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.926 -4.838 -5.691 1.00 0.00 H new ATOM 0 HG LEU A 46 14.054 -6.788 -4.784 1.00 0.00 H new ATOM 0 HD11 LEU A 46 12.450 -8.591 -5.281 1.00 0.00 H new ATOM 0 HD12 LEU A 46 11.900 -7.572 -3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 46 11.174 -7.378 -5.542 1.00 0.00 H new ATOM 0 HD21 LEU A 46 13.825 -7.630 -7.089 1.00 0.00 H new ATOM 0 HD22 LEU A 46 12.603 -6.379 -7.420 1.00 0.00 H new ATOM 0 HD23 LEU A 46 14.281 -5.910 -7.057 1.00 0.00 H new ATOM 426 N ASP A 47 14.355 -1.995 -5.868 1.00 0.00 N ATOM 427 CA ASP A 47 14.350 -0.902 -6.818 1.00 0.00 C ATOM 428 C ASP A 47 15.245 0.239 -6.340 1.00 0.00 C ATOM 429 O ASP A 47 15.808 0.978 -7.146 1.00 0.00 O ATOM 430 CB ASP A 47 12.932 -0.382 -7.042 1.00 0.00 C ATOM 431 CG ASP A 47 12.295 -0.950 -8.296 1.00 0.00 C ATOM 432 OD1 ASP A 47 12.830 -0.703 -9.397 1.00 0.00 O ATOM 433 OD2 ASP A 47 11.263 -1.642 -8.176 1.00 0.00 O ATOM 0 H ASP A 47 14.978 -1.846 -5.074 1.00 0.00 H new ATOM 0 HA ASP A 47 14.739 -1.284 -7.762 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.316 -0.635 -6.179 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.954 0.706 -7.111 1.00 0.00 H new ATOM 438 N SER A 48 15.374 0.379 -5.024 1.00 0.00 N ATOM 439 CA SER A 48 16.207 1.435 -4.455 1.00 0.00 C ATOM 440 C SER A 48 17.649 1.230 -4.867 1.00 0.00 C ATOM 441 O SER A 48 18.353 2.173 -5.227 1.00 0.00 O ATOM 442 CB SER A 48 16.131 1.451 -2.931 1.00 0.00 C ATOM 443 OG SER A 48 15.479 2.620 -2.462 1.00 0.00 O ATOM 0 H SER A 48 14.917 -0.220 -4.336 1.00 0.00 H new ATOM 0 HA SER A 48 15.834 2.387 -4.833 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.596 0.568 -2.582 1.00 0.00 H new ATOM 0 HB3 SER A 48 17.137 1.400 -2.514 1.00 0.00 H new ATOM 0 HG SER A 48 15.975 3.412 -2.757 1.00 0.00 H new ATOM 449 N LEU A 49 18.072 -0.027 -4.823 1.00 0.00 N ATOM 450 CA LEU A 49 19.432 -0.385 -5.206 1.00 0.00 C ATOM 451 C LEU A 49 19.520 -0.540 -6.722 1.00 0.00 C ATOM 452 O LEU A 49 20.467 -1.113 -7.260 1.00 0.00 O ATOM 453 CB LEU A 49 19.853 -1.671 -4.489 1.00 0.00 C ATOM 454 CG LEU A 49 19.654 -2.966 -5.283 1.00 0.00 C ATOM 455 CD1 LEU A 49 20.977 -3.453 -5.853 1.00 0.00 C ATOM 456 CD2 LEU A 49 19.020 -4.038 -4.408 1.00 0.00 C ATOM 0 H LEU A 49 17.495 -0.814 -4.527 1.00 0.00 H new ATOM 0 HA LEU A 49 20.117 0.408 -4.907 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.906 -1.588 -4.221 1.00 0.00 H new ATOM 0 HB3 LEU A 49 19.292 -1.747 -3.558 1.00 0.00 H new ATOM 0 HG LEU A 49 18.979 -2.759 -6.114 1.00 0.00 H new ATOM 0 HD11 LEU A 49 20.815 -4.374 -6.413 1.00 0.00 H new ATOM 0 HD12 LEU A 49 21.390 -2.692 -6.516 1.00 0.00 H new ATOM 0 HD13 LEU A 49 21.676 -3.642 -5.039 1.00 0.00 H new ATOM 0 HD21 LEU A 49 18.887 -4.950 -4.989 1.00 0.00 H new ATOM 0 HD22 LEU A 49 19.668 -4.242 -3.556 1.00 0.00 H new ATOM 0 HD23 LEU A 49 18.051 -3.690 -4.051 1.00 0.00 H new ATOM 468 N TRP A 50 18.501 -0.021 -7.382 1.00 0.00 N ATOM 469 CA TRP A 50 18.376 -0.063 -8.825 1.00 0.00 C ATOM 470 C TRP A 50 18.355 1.353 -9.387 1.00 0.00 C ATOM 471 O TRP A 50 18.469 1.567 -10.594 1.00 0.00 O ATOM 472 CB TRP A 50 17.073 -0.773 -9.190 1.00 0.00 C ATOM 473 CG TRP A 50 16.848 -2.047 -8.434 1.00 0.00 C ATOM 474 CD1 TRP A 50 16.903 -2.218 -7.082 1.00 0.00 C ATOM 475 CD2 TRP A 50 16.510 -3.321 -8.985 1.00 0.00 C ATOM 476 NE1 TRP A 50 16.643 -3.528 -6.761 1.00 0.00 N ATOM 477 CE2 TRP A 50 16.398 -4.226 -7.914 1.00 0.00 C ATOM 478 CE3 TRP A 50 16.300 -3.781 -10.282 1.00 0.00 C ATOM 479 CZ2 TRP A 50 16.083 -5.569 -8.106 1.00 0.00 C ATOM 480 CZ3 TRP A 50 15.986 -5.114 -10.474 1.00 0.00 C ATOM 481 CH2 TRP A 50 15.881 -5.995 -9.390 1.00 0.00 C ATOM 0 H TRP A 50 17.723 0.450 -6.920 1.00 0.00 H new ATOM 0 HA TRP A 50 19.225 -0.600 -9.247 1.00 0.00 H new ATOM 0 HB2 TRP A 50 16.238 -0.098 -9.004 1.00 0.00 H new ATOM 0 HB3 TRP A 50 17.075 -0.990 -10.258 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.119 -1.437 -6.368 1.00 0.00 H new ATOM 0 HE1 TRP A 50 16.634 -3.917 -5.818 1.00 0.00 H new ATOM 0 HE3 TRP A 50 16.381 -3.109 -11.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 16.001 -6.249 -7.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 15.819 -5.482 -11.476 1.00 0.00 H new ATOM 0 HH2 TRP A 50 15.636 -7.031 -9.572 1.00 0.00 H new ATOM 492 N GLU A 51 18.185 2.310 -8.485 1.00 0.00 N ATOM 493 CA GLU A 51 18.116 3.716 -8.831 1.00 0.00 C ATOM 494 C GLU A 51 19.504 4.284 -9.122 1.00 0.00 C ATOM 495 O GLU A 51 20.498 3.677 -8.672 1.00 0.00 O ATOM 496 CB GLU A 51 17.450 4.462 -7.673 1.00 0.00 C ATOM 497 CG GLU A 51 18.389 4.774 -6.520 1.00 0.00 C ATOM 498 CD GLU A 51 18.810 6.231 -6.487 1.00 0.00 C ATOM 499 OE1 GLU A 51 19.594 6.643 -7.368 1.00 0.00 O ATOM 500 OE2 GLU A 51 18.357 6.959 -5.579 1.00 0.00 O ATOM 501 OXT GLU A 51 19.583 5.332 -9.798 1.00 0.00 O ATOM 0 H GLU A 51 18.091 2.127 -7.486 1.00 0.00 H new ATOM 0 HA GLU A 51 17.528 3.841 -9.740 1.00 0.00 H new ATOM 0 HB2 GLU A 51 17.029 5.395 -8.049 1.00 0.00 H new ATOM 0 HB3 GLU A 51 16.618 3.865 -7.300 1.00 0.00 H new ATOM 0 HG2 GLU A 51 17.900 4.520 -5.580 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.276 4.145 -6.599 1.00 0.00 H new