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+ -164:sc= -0.114 (180deg=-0.476) USER MOD Single : A 40 GLN : amide:sc= -0.284 K(o=-0.28,f=-2.6!) 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 3.202 0.285 1.447 1.00 0.00 N ATOM 281 CA LYS A 38 3.804 -0.956 1.035 1.00 0.00 C ATOM 282 C LYS A 38 4.096 -0.916 -0.429 1.00 0.00 C ATOM 283 O LYS A 38 5.061 -1.495 -0.900 1.00 0.00 O ATOM 284 CB LYS A 38 2.857 -2.096 1.336 1.00 0.00 C ATOM 285 CG LYS A 38 3.340 -3.442 0.841 1.00 0.00 C ATOM 286 CD LYS A 38 2.250 -4.492 0.955 1.00 0.00 C ATOM 287 CE LYS A 38 2.715 -5.841 0.430 1.00 0.00 C ATOM 288 NZ LYS A 38 3.430 -5.715 -0.870 1.00 0.00 N ATOM 0 HA LYS A 38 4.737 -1.104 1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.701 -2.151 2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.889 -1.880 0.884 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.660 -3.357 -0.198 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.211 -3.754 1.418 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.947 -4.591 1.997 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.371 -4.167 0.398 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.373 -6.308 1.162 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.855 -6.499 0.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.491 -6.648 -1.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.910 -5.061 -1.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.389 -5.347 -0.705 1.00 0.00 H new ATOM 302 N ASP A 39 3.269 -0.188 -1.133 1.00 0.00 N ATOM 303 CA ASP A 39 3.450 -0.021 -2.557 1.00 0.00 C ATOM 304 C ASP A 39 4.536 1.009 -2.792 1.00 0.00 C ATOM 305 O ASP A 39 4.753 1.472 -3.911 1.00 0.00 O ATOM 306 CB ASP A 39 2.149 0.413 -3.211 1.00 0.00 C ATOM 307 CG ASP A 39 1.952 -0.203 -4.583 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.550 0.307 -5.554 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.200 -1.195 -4.686 1.00 0.00 O ATOM 0 H ASP A 39 2.462 0.301 -0.746 1.00 0.00 H new ATOM 0 HA ASP A 39 3.746 -0.970 -3.004 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.313 0.135 -2.569 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.136 1.499 -3.299 1.00 0.00 H new ATOM 314 N GLN A 40 5.203 1.373 -1.701 1.00 0.00 N ATOM 315 CA GLN A 40 6.253 2.355 -1.740 1.00 0.00 C ATOM 316 C GLN A 40 7.561 1.829 -1.145 1.00 0.00 C ATOM 317 O GLN A 40 8.644 2.262 -1.539 1.00 0.00 O ATOM 318 CB GLN A 40 5.787 3.612 -1.013 1.00 0.00 C ATOM 319 CG GLN A 40 5.773 3.491 0.502 1.00 0.00 C ATOM 320 CD GLN A 40 6.431 4.672 1.190 1.00 0.00 C ATOM 321 OE1 GLN A 40 6.768 5.669 0.551 1.00 0.00 O ATOM 322 NE2 GLN A 40 6.618 4.565 2.500 1.00 0.00 N ATOM 0 H GLN A 40 5.023 0.990 -0.773 1.00 0.00 H new ATOM 0 HA GLN A 40 6.464 2.591 -2.783 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.437 4.441 -1.293 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.783 3.864 -1.355 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.742 3.404 0.846 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.285 2.574 0.794 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.323 3.720 2.990 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.056 5.327 3.017 1.00 0.00 H new ATOM 331 N VAL A 41 7.464 0.899 -0.195 1.00 0.00 N ATOM 332 CA VAL A 41 8.653 0.337 0.435 1.00 0.00 C ATOM 333 C VAL A 41 9.296 -0.716 -0.446 1.00 0.00 C ATOM 334 O VAL A 41 10.505 -0.694 -0.665 1.00 0.00 O ATOM 335 CB VAL A 41 8.344 -0.255 1.816 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.596 -0.849 2.448 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.728 0.797 2.727 1.00 0.00 C ATOM 0 H VAL A 41 6.581 0.523 0.151 1.00 0.00 H new ATOM 0 HA VAL A 41 9.355 1.160 0.569 1.00 0.00 H new ATOM 0 HB VAL A 41 7.620 -1.059 1.683 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.349 -1.262 3.426 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.986 -1.640 1.808 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.350 -0.070 2.563 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.517 0.356 3.701 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.425 1.627 2.848 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.801 1.163 2.286 1.00 0.00 H new ATOM 347 N GLU A 42 8.483 -1.630 -0.962 1.00 0.00 N ATOM 348 CA GLU A 42 8.993 -2.685 -1.850 1.00 0.00 C ATOM 349 C GLU A 42 9.981 -2.077 -2.843 1.00 0.00 C ATOM 350 O GLU A 42 10.956 -2.711 -3.243 1.00 0.00 O ATOM 351 CB GLU A 42 7.872 -3.415 -2.622 1.00 0.00 C ATOM 352 CG GLU A 42 6.454 -2.915 -2.371 1.00 0.00 C ATOM 353 CD GLU A 42 5.475 -3.405 -3.420 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.310 -4.636 -3.549 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.874 -2.558 -4.113 1.00 0.00 O ATOM 0 H GLU A 42 7.479 -1.669 -0.788 1.00 0.00 H new ATOM 0 HA GLU A 42 9.484 -3.427 -1.220 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.081 -3.335 -3.689 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.913 -4.474 -2.368 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.124 -3.246 -1.387 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.453 -1.825 -2.358 1.00 0.00 H new ATOM 362 N ASP A 43 9.719 -0.825 -3.209 1.00 0.00 N ATOM 363 CA ASP A 43 10.573 -0.085 -4.126 1.00 0.00 C ATOM 364 C ASP A 43 11.973 0.013 -3.576 1.00 0.00 C ATOM 365 O ASP A 43 12.958 -0.228 -4.271 1.00 0.00 O ATOM 366 CB ASP A 43 10.017 1.323 -4.324 1.00 0.00 C ATOM 367 CG ASP A 43 9.363 1.509 -5.679 1.00 0.00 C ATOM 368 OD1 ASP A 43 8.470 0.705 -6.022 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.744 2.457 -6.397 1.00 0.00 O ATOM 0 H ASP A 43 8.911 -0.299 -2.878 1.00 0.00 H new ATOM 0 HA ASP A 43 10.598 -0.613 -5.080 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.288 1.535 -3.541 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.824 2.047 -4.212 1.00 0.00 H new ATOM 374 N LEU A 44 12.051 0.383 -2.322 1.00 0.00 N ATOM 375 CA LEU A 44 13.320 0.537 -1.665 1.00 0.00 C ATOM 376 C LEU A 44 14.013 -0.797 -1.422 1.00 0.00 C ATOM 377 O LEU A 44 14.936 -0.904 -0.615 1.00 0.00 O ATOM 378 CB LEU A 44 13.164 1.341 -0.386 1.00 0.00 C ATOM 379 CG LEU A 44 13.165 2.843 -0.639 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.861 3.472 -0.169 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.357 3.506 0.034 1.00 0.00 C ATOM 0 H LEU A 44 11.242 0.584 -1.734 1.00 0.00 H new ATOM 0 HA LEU A 44 13.973 1.096 -2.335 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.233 1.059 0.106 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.974 1.090 0.298 1.00 0.00 H new ATOM 0 HG LEU A 44 13.251 3.003 -1.714 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.885 4.545 -0.360 1.00 0.00 H new ATOM 0 HD12 LEU A 44 11.026 3.026 -0.710 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.737 3.296 0.900 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.335 4.578 -0.161 1.00 0.00 H new ATOM 0 HD22 LEU A 44 14.311 3.332 1.109 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.280 3.084 -0.363 1.00 0.00 H new ATOM 393 N ASN A 45 13.581 -1.792 -2.173 1.00 0.00 N ATOM 394 CA ASN A 45 14.156 -3.123 -2.120 1.00 0.00 C ATOM 395 C ASN A 45 14.322 -3.642 -3.546 1.00 0.00 C ATOM 396 O ASN A 45 15.277 -4.350 -3.862 1.00 0.00 O ATOM 397 CB ASN A 45 13.274 -4.063 -1.296 1.00 0.00 C ATOM 398 CG ASN A 45 13.997 -4.622 -0.087 1.00 0.00 C ATOM 399 OD1 ASN A 45 14.845 -5.507 -0.210 1.00 0.00 O ATOM 400 ND2 ASN A 45 13.665 -4.109 1.092 1.00 0.00 N ATOM 0 H ASN A 45 12.816 -1.699 -2.841 1.00 0.00 H new ATOM 0 HA ASN A 45 15.130 -3.081 -1.633 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.384 -3.527 -0.968 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.936 -4.886 -1.926 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.118 -4.447 1.941 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.957 -3.377 1.149 1.00 0.00 H new ATOM 407 N LEU A 46 13.389 -3.243 -4.406 1.00 0.00 N ATOM 408 CA LEU A 46 13.411 -3.606 -5.813 1.00 0.00 C ATOM 409 C LEU A 46 13.300 -2.337 -6.642 1.00 0.00 C ATOM 410 O LEU A 46 12.536 -2.257 -7.603 1.00 0.00 O ATOM 411 CB LEU A 46 12.266 -4.560 -6.141 1.00 0.00 C ATOM 412 CG LEU A 46 12.601 -5.655 -7.155 1.00 0.00 C ATOM 413 CD1 LEU A 46 11.878 -6.947 -6.806 1.00 0.00 C ATOM 414 CD2 LEU A 46 12.242 -5.204 -8.563 1.00 0.00 C ATOM 0 H LEU A 46 12.596 -2.658 -4.143 1.00 0.00 H new ATOM 0 HA LEU A 46 14.345 -4.118 -6.044 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.932 -5.032 -5.217 1.00 0.00 H new ATOM 0 HB3 LEU A 46 11.427 -3.978 -6.523 1.00 0.00 H new ATOM 0 HG LEU A 46 13.674 -5.843 -7.117 1.00 0.00 H new ATOM 0 HD11 LEU A 46 12.129 -7.714 -7.539 1.00 0.00 H new ATOM 0 HD12 LEU A 46 12.184 -7.279 -5.814 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.802 -6.775 -6.815 1.00 0.00 H new ATOM 0 HD21 LEU A 46 12.487 -5.995 -9.272 1.00 0.00 H new ATOM 0 HD22 LEU A 46 11.175 -4.988 -8.615 1.00 0.00 H new ATOM 0 HD23 LEU A 46 12.807 -4.306 -8.812 1.00 0.00 H new ATOM 426 N ASP A 47 14.079 -1.350 -6.230 1.00 0.00 N ATOM 427 CA ASP A 47 14.119 -0.048 -6.871 1.00 0.00 C ATOM 428 C ASP A 47 15.098 0.885 -6.159 1.00 0.00 C ATOM 429 O ASP A 47 15.633 1.811 -6.759 1.00 0.00 O ATOM 430 CB ASP A 47 12.736 0.596 -6.880 1.00 0.00 C ATOM 431 CG ASP A 47 11.970 0.336 -8.162 1.00 0.00 C ATOM 432 OD1 ASP A 47 12.361 0.890 -9.209 1.00 0.00 O ATOM 433 OD2 ASP A 47 10.976 -0.419 -8.118 1.00 0.00 O ATOM 0 H ASP A 47 14.708 -1.433 -5.432 1.00 0.00 H new ATOM 0 HA ASP A 47 14.453 -0.203 -7.897 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.160 0.218 -6.036 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.841 1.672 -6.738 1.00 0.00 H new ATOM 438 N SER A 48 15.329 0.654 -4.875 1.00 0.00 N ATOM 439 CA SER A 48 16.257 1.494 -4.134 1.00 0.00 C ATOM 440 C SER A 48 17.680 1.015 -4.368 1.00 0.00 C ATOM 441 O SER A 48 18.627 1.796 -4.308 1.00 0.00 O ATOM 442 CB SER A 48 15.974 1.475 -2.634 1.00 0.00 C ATOM 443 OG SER A 48 17.100 1.917 -1.895 1.00 0.00 O ATOM 0 H SER A 48 14.896 -0.094 -4.333 1.00 0.00 H new ATOM 0 HA SER A 48 16.129 2.515 -4.494 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.118 2.113 -2.414 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.706 0.465 -2.324 1.00 0.00 H new ATOM 0 HG SER A 48 16.952 1.748 -0.941 1.00 0.00 H new ATOM 449 N LEU A 49 17.824 -0.283 -4.628 1.00 0.00 N ATOM 450 CA LEU A 49 19.141 -0.861 -4.865 1.00 0.00 C ATOM 451 C LEU A 49 19.364 -1.129 -6.345 1.00 0.00 C ATOM 452 O LEU A 49 20.291 -1.838 -6.737 1.00 0.00 O ATOM 453 CB LEU A 49 19.322 -2.142 -4.050 1.00 0.00 C ATOM 454 CG LEU A 49 18.623 -3.377 -4.623 1.00 0.00 C ATOM 455 CD1 LEU A 49 19.608 -4.237 -5.404 1.00 0.00 C ATOM 456 CD2 LEU A 49 17.971 -4.186 -3.511 1.00 0.00 C ATOM 0 H LEU A 49 17.052 -0.947 -4.679 1.00 0.00 H new ATOM 0 HA LEU A 49 19.889 -0.138 -4.540 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.388 -2.353 -3.965 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.950 -1.968 -3.040 1.00 0.00 H new ATOM 0 HG LEU A 49 17.843 -3.043 -5.307 1.00 0.00 H new ATOM 0 HD11 LEU A 49 19.092 -5.110 -5.803 1.00 0.00 H new ATOM 0 HD12 LEU A 49 20.027 -3.656 -6.226 1.00 0.00 H new ATOM 0 HD13 LEU A 49 20.411 -4.562 -4.743 1.00 0.00 H new ATOM 0 HD21 LEU A 49 17.479 -5.060 -3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.733 -4.509 -2.801 1.00 0.00 H new ATOM 0 HD23 LEU A 49 17.234 -3.569 -2.997 1.00 0.00 H new ATOM 468 N TRP A 50 18.519 -0.523 -7.152 1.00 0.00 N ATOM 469 CA TRP A 50 18.600 -0.631 -8.600 1.00 0.00 C ATOM 470 C TRP A 50 18.930 0.747 -9.173 1.00 0.00 C ATOM 471 O TRP A 50 19.148 0.921 -10.372 1.00 0.00 O ATOM 472 CB TRP A 50 17.263 -1.162 -9.149 1.00 0.00 C ATOM 473 CG TRP A 50 16.324 -0.081 -9.558 1.00 0.00 C ATOM 474 CD1 TRP A 50 16.261 1.138 -9.000 1.00 0.00 C ATOM 475 CD2 TRP A 50 15.327 -0.117 -10.582 1.00 0.00 C ATOM 476 NE1 TRP A 50 15.298 1.900 -9.616 1.00 0.00 N ATOM 477 CE2 TRP A 50 14.705 1.145 -10.595 1.00 0.00 C ATOM 478 CE3 TRP A 50 14.906 -1.086 -11.489 1.00 0.00 C ATOM 479 CZ2 TRP A 50 13.682 1.461 -11.486 1.00 0.00 C ATOM 480 CZ3 TRP A 50 13.889 -0.775 -12.373 1.00 0.00 C ATOM 481 CH2 TRP A 50 13.288 0.491 -12.367 1.00 0.00 C ATOM 0 H TRP A 50 17.751 0.063 -6.824 1.00 0.00 H new ATOM 0 HA TRP A 50 19.384 -1.330 -8.893 1.00 0.00 H new ATOM 0 HB2 TRP A 50 17.460 -1.806 -10.006 1.00 0.00 H new ATOM 0 HB3 TRP A 50 16.786 -1.780 -8.389 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.881 1.473 -8.181 1.00 0.00 H new ATOM 0 HE1 TRP A 50 15.064 2.865 -9.384 1.00 0.00 H new ATOM 0 HE3 TRP A 50 15.366 -2.063 -11.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 13.217 2.436 -11.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 13.553 -1.520 -13.079 1.00 0.00 H new ATOM 0 HH2 TRP A 50 12.498 0.705 -13.072 1.00 0.00 H new ATOM 492 N GLU A 51 18.914 1.720 -8.268 1.00 0.00 N ATOM 493 CA GLU A 51 19.151 3.115 -8.566 1.00 0.00 C ATOM 494 C GLU A 51 20.641 3.410 -8.718 1.00 0.00 C ATOM 495 O GLU A 51 21.429 2.445 -8.808 1.00 0.00 O ATOM 496 CB GLU A 51 18.549 3.921 -7.415 1.00 0.00 C ATOM 497 CG GLU A 51 19.260 3.684 -6.098 1.00 0.00 C ATOM 498 CD GLU A 51 20.444 4.609 -5.896 1.00 0.00 C ATOM 499 OE1 GLU A 51 20.228 5.835 -5.789 1.00 0.00 O ATOM 500 OE2 GLU A 51 21.587 4.108 -5.844 1.00 0.00 O ATOM 501 OXT GLU A 51 21.007 4.604 -8.747 1.00 0.00 O ATOM 0 H GLU A 51 18.730 1.547 -7.280 1.00 0.00 H new ATOM 0 HA GLU A 51 18.689 3.385 -9.516 1.00 0.00 H new ATOM 0 HB2 GLU A 51 18.591 4.982 -7.660 1.00 0.00 H new ATOM 0 HB3 GLU A 51 17.496 3.660 -7.306 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.554 3.821 -5.279 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.601 2.650 -6.055 1.00 0.00 H new