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= -0.291 K(o=-0.29,f=-2.2!) USER MOD Single : A 45 ASN : amide:sc=0.000663 X(o=0.00066,f=0) USER MOD Single : A 48 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 3.150 0.595 1.733 1.00 0.00 N ATOM 281 CA LYS A 38 3.691 -0.604 1.152 1.00 0.00 C ATOM 282 C LYS A 38 3.992 -0.376 -0.294 1.00 0.00 C ATOM 283 O LYS A 38 4.937 -0.922 -0.837 1.00 0.00 O ATOM 284 CB LYS A 38 2.689 -1.729 1.292 1.00 0.00 C ATOM 285 CG LYS A 38 3.119 -3.017 0.621 1.00 0.00 C ATOM 286 CD LYS A 38 1.984 -4.029 0.585 1.00 0.00 C ATOM 287 CE LYS A 38 2.333 -5.293 1.356 1.00 0.00 C ATOM 288 NZ LYS A 38 1.585 -5.384 2.640 1.00 0.00 N ATOM 0 HA LYS A 38 4.612 -0.871 1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.518 -1.921 2.351 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.737 -1.410 0.868 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.453 -2.806 -0.395 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.970 -3.441 1.155 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.084 -3.582 1.007 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.757 -4.285 -0.450 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.109 -6.166 0.743 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.404 -5.311 1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.851 -6.259 3.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.818 -4.564 3.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.563 -5.392 2.447 1.00 0.00 H new ATOM 302 N ASP A 39 3.200 0.473 -0.894 1.00 0.00 N ATOM 303 CA ASP A 39 3.397 0.820 -2.286 1.00 0.00 C ATOM 304 C ASP A 39 4.535 1.814 -2.385 1.00 0.00 C ATOM 305 O ASP A 39 4.780 2.410 -3.434 1.00 0.00 O ATOM 306 CB ASP A 39 2.124 1.401 -2.878 1.00 0.00 C ATOM 307 CG ASP A 39 1.917 0.998 -4.325 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.065 -0.203 -4.633 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.607 1.884 -5.149 1.00 0.00 O ATOM 0 H ASP A 39 2.412 0.939 -0.445 1.00 0.00 H new ATOM 0 HA ASP A 39 3.646 -0.076 -2.854 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.269 1.071 -2.287 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.159 2.488 -2.809 1.00 0.00 H new ATOM 314 N GLN A 40 5.214 1.995 -1.259 1.00 0.00 N ATOM 315 CA GLN A 40 6.312 2.918 -1.168 1.00 0.00 C ATOM 316 C GLN A 40 7.593 2.248 -0.661 1.00 0.00 C ATOM 317 O GLN A 40 8.688 2.777 -0.850 1.00 0.00 O ATOM 318 CB GLN A 40 5.909 4.077 -0.264 1.00 0.00 C ATOM 319 CG GLN A 40 5.880 3.730 1.215 1.00 0.00 C ATOM 320 CD GLN A 40 6.627 4.737 2.067 1.00 0.00 C ATOM 321 OE1 GLN A 40 6.966 5.827 1.607 1.00 0.00 O ATOM 322 NE2 GLN A 40 6.889 4.375 3.318 1.00 0.00 N ATOM 0 H GLN A 40 5.010 1.501 -0.390 1.00 0.00 H new ATOM 0 HA GLN A 40 6.535 3.289 -2.168 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.603 4.903 -0.419 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.922 4.430 -0.563 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.844 3.674 1.550 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.317 2.742 1.361 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.589 3.461 3.658 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.390 5.011 3.939 1.00 0.00 H new ATOM 331 N VAL A 41 7.457 1.090 -0.016 1.00 0.00 N ATOM 332 CA VAL A 41 8.618 0.379 0.508 1.00 0.00 C ATOM 333 C VAL A 41 9.119 -0.673 -0.465 1.00 0.00 C ATOM 334 O VAL A 41 10.314 -0.738 -0.748 1.00 0.00 O ATOM 335 CB VAL A 41 8.323 -0.268 1.868 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.536 -1.030 2.385 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.874 0.780 2.876 1.00 0.00 C ATOM 0 H VAL A 41 6.563 0.629 0.154 1.00 0.00 H new ATOM 0 HA VAL A 41 9.401 1.125 0.644 1.00 0.00 H new ATOM 0 HB VAL A 41 7.511 -0.982 1.733 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.300 -1.479 3.350 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.803 -1.814 1.676 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.375 -0.344 2.500 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.670 0.300 3.833 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.661 1.523 3.003 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.969 1.268 2.515 1.00 0.00 H new ATOM 347 N GLU A 42 8.208 -1.489 -0.982 1.00 0.00 N ATOM 348 CA GLU A 42 8.586 -2.533 -1.947 1.00 0.00 C ATOM 349 C GLU A 42 9.597 -1.968 -2.941 1.00 0.00 C ATOM 350 O GLU A 42 10.496 -2.668 -3.407 1.00 0.00 O ATOM 351 CB GLU A 42 7.378 -3.107 -2.717 1.00 0.00 C ATOM 352 CG GLU A 42 6.037 -2.450 -2.425 1.00 0.00 C ATOM 353 CD GLU A 42 5.000 -2.751 -3.489 1.00 0.00 C ATOM 354 OE1 GLU A 42 4.768 -3.945 -3.771 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.421 -1.792 -4.041 1.00 0.00 O ATOM 0 H GLU A 42 7.214 -1.455 -0.758 1.00 0.00 H new ATOM 0 HA GLU A 42 9.022 -3.352 -1.375 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.578 -3.023 -3.785 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.298 -4.170 -2.490 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.671 -2.793 -1.458 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.173 -1.371 -2.350 1.00 0.00 H new ATOM 362 N ASP A 43 9.443 -0.680 -3.234 1.00 0.00 N ATOM 363 CA ASP A 43 10.333 0.026 -4.142 1.00 0.00 C ATOM 364 C ASP A 43 11.752 -0.023 -3.635 1.00 0.00 C ATOM 365 O ASP A 43 12.684 -0.366 -4.359 1.00 0.00 O ATOM 366 CB ASP A 43 9.898 1.484 -4.258 1.00 0.00 C ATOM 367 CG ASP A 43 9.225 1.791 -5.582 1.00 0.00 C ATOM 368 OD1 ASP A 43 8.131 1.244 -5.833 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.793 2.579 -6.367 1.00 0.00 O ATOM 0 H ASP A 43 8.698 -0.100 -2.848 1.00 0.00 H new ATOM 0 HA ASP A 43 10.284 -0.457 -5.118 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.213 1.720 -3.444 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.769 2.129 -4.140 1.00 0.00 H new ATOM 374 N LEU A 44 11.907 0.341 -2.386 1.00 0.00 N ATOM 375 CA LEU A 44 13.206 0.367 -1.768 1.00 0.00 C ATOM 376 C LEU A 44 13.769 -1.028 -1.537 1.00 0.00 C ATOM 377 O LEU A 44 14.710 -1.220 -0.766 1.00 0.00 O ATOM 378 CB LEU A 44 13.174 1.189 -0.492 1.00 0.00 C ATOM 379 CG LEU A 44 13.303 2.684 -0.758 1.00 0.00 C ATOM 380 CD1 LEU A 44 12.071 3.430 -0.269 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.564 3.243 -0.114 1.00 0.00 C ATOM 0 H LEU A 44 11.142 0.625 -1.775 1.00 0.00 H new ATOM 0 HA LEU A 44 13.891 0.853 -2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.241 0.997 0.037 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.984 0.869 0.163 1.00 0.00 H new ATOM 0 HG LEU A 44 13.381 2.829 -1.836 1.00 0.00 H new ATOM 0 HD11 LEU A 44 12.187 4.495 -0.470 1.00 0.00 H new ATOM 0 HD12 LEU A 44 11.189 3.056 -0.789 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.953 3.274 0.803 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.634 4.311 -0.318 1.00 0.00 H new ATOM 0 HD22 LEU A 44 14.525 3.081 0.963 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.438 2.737 -0.526 1.00 0.00 H new ATOM 393 N ASN A 45 13.210 -1.980 -2.256 1.00 0.00 N ATOM 394 CA ASN A 45 13.652 -3.361 -2.211 1.00 0.00 C ATOM 395 C ASN A 45 13.698 -3.907 -3.635 1.00 0.00 C ATOM 396 O ASN A 45 14.560 -4.714 -3.983 1.00 0.00 O ATOM 397 CB ASN A 45 12.719 -4.201 -1.335 1.00 0.00 C ATOM 398 CG ASN A 45 13.440 -4.823 -0.155 1.00 0.00 C ATOM 399 OD1 ASN A 45 13.523 -6.046 -0.038 1.00 0.00 O ATOM 400 ND2 ASN A 45 13.965 -3.982 0.728 1.00 0.00 N ATOM 0 H ASN A 45 12.430 -1.817 -2.893 1.00 0.00 H new ATOM 0 HA ASN A 45 14.647 -3.412 -1.770 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.905 -3.574 -0.971 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.269 -4.989 -1.939 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.461 -4.342 1.543 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.872 -2.975 0.591 1.00 0.00 H new ATOM 407 N LEU A 46 12.775 -3.416 -4.458 1.00 0.00 N ATOM 408 CA LEU A 46 12.693 -3.789 -5.860 1.00 0.00 C ATOM 409 C LEU A 46 12.685 -2.521 -6.698 1.00 0.00 C ATOM 410 O LEU A 46 11.883 -2.360 -7.617 1.00 0.00 O ATOM 411 CB LEU A 46 11.435 -4.610 -6.126 1.00 0.00 C ATOM 412 CG LEU A 46 11.508 -5.539 -7.340 1.00 0.00 C ATOM 413 CD1 LEU A 46 11.738 -6.977 -6.901 1.00 0.00 C ATOM 414 CD2 LEU A 46 10.238 -5.432 -8.172 1.00 0.00 C ATOM 0 H LEU A 46 12.063 -2.747 -4.167 1.00 0.00 H new ATOM 0 HA LEU A 46 13.553 -4.404 -6.126 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.218 -5.210 -5.242 1.00 0.00 H new ATOM 0 HB3 LEU A 46 10.596 -3.927 -6.261 1.00 0.00 H new ATOM 0 HG LEU A 46 12.351 -5.230 -7.958 1.00 0.00 H new ATOM 0 HD11 LEU A 46 11.787 -7.622 -7.778 1.00 0.00 H new ATOM 0 HD12 LEU A 46 12.676 -7.043 -6.349 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.916 -7.298 -6.260 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.308 -6.100 -9.031 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.379 -5.714 -7.563 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.116 -4.406 -8.519 1.00 0.00 H new ATOM 426 N ASP A 47 13.593 -1.627 -6.342 1.00 0.00 N ATOM 427 CA ASP A 47 13.745 -0.342 -7.005 1.00 0.00 C ATOM 428 C ASP A 47 14.832 0.500 -6.340 1.00 0.00 C ATOM 429 O ASP A 47 15.424 1.372 -6.968 1.00 0.00 O ATOM 430 CB ASP A 47 12.435 0.436 -6.989 1.00 0.00 C ATOM 431 CG ASP A 47 11.624 0.251 -8.258 1.00 0.00 C ATOM 432 OD1 ASP A 47 12.111 -0.436 -9.181 1.00 0.00 O ATOM 433 OD2 ASP A 47 10.501 0.793 -8.329 1.00 0.00 O ATOM 0 H ASP A 47 14.252 -1.774 -5.577 1.00 0.00 H new ATOM 0 HA ASP A 47 14.034 -0.546 -8.036 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.839 0.118 -6.133 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.649 1.496 -6.852 1.00 0.00 H new ATOM 438 N SER A 48 15.091 0.254 -5.067 1.00 0.00 N ATOM 439 CA SER A 48 16.121 1.007 -4.368 1.00 0.00 C ATOM 440 C SER A 48 17.483 0.393 -4.647 1.00 0.00 C ATOM 441 O SER A 48 18.502 1.081 -4.637 1.00 0.00 O ATOM 442 CB SER A 48 15.892 1.027 -2.860 1.00 0.00 C ATOM 443 OG SER A 48 17.082 1.362 -2.166 1.00 0.00 O ATOM 0 H SER A 48 14.612 -0.449 -4.503 1.00 0.00 H new ATOM 0 HA SER A 48 16.078 2.033 -4.734 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.111 1.748 -2.617 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.538 0.050 -2.530 1.00 0.00 H new ATOM 0 HG SER A 48 16.953 1.215 -1.206 1.00 0.00 H new ATOM 449 N LEU A 49 17.493 -0.917 -4.887 1.00 0.00 N ATOM 450 CA LEU A 49 18.737 -1.623 -5.162 1.00 0.00 C ATOM 451 C LEU A 49 18.877 -1.935 -6.644 1.00 0.00 C ATOM 452 O LEU A 49 19.708 -2.744 -7.055 1.00 0.00 O ATOM 453 CB LEU A 49 18.821 -2.905 -4.332 1.00 0.00 C ATOM 454 CG LEU A 49 17.967 -4.066 -4.850 1.00 0.00 C ATOM 455 CD1 LEU A 49 18.818 -5.042 -5.647 1.00 0.00 C ATOM 456 CD2 LEU A 49 17.277 -4.777 -3.696 1.00 0.00 C ATOM 0 H LEU A 49 16.659 -1.505 -4.896 1.00 0.00 H new ATOM 0 HA LEU A 49 19.563 -0.971 -4.878 1.00 0.00 H new ATOM 0 HB2 LEU A 49 19.861 -3.228 -4.293 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.519 -2.679 -3.309 1.00 0.00 H new ATOM 0 HG LEU A 49 17.201 -3.661 -5.511 1.00 0.00 H new ATOM 0 HD11 LEU A 49 18.193 -5.860 -6.007 1.00 0.00 H new ATOM 0 HD12 LEU A 49 19.264 -4.526 -6.497 1.00 0.00 H new ATOM 0 HD13 LEU A 49 19.607 -5.441 -5.010 1.00 0.00 H new ATOM 0 HD21 LEU A 49 16.675 -5.599 -4.083 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.027 -5.169 -3.009 1.00 0.00 H new ATOM 0 HD23 LEU A 49 16.634 -4.073 -3.168 1.00 0.00 H new ATOM 468 N TRP A 50 18.071 -1.254 -7.432 1.00 0.00 N ATOM 469 CA TRP A 50 18.084 -1.395 -8.880 1.00 0.00 C ATOM 470 C TRP A 50 18.487 -0.055 -9.498 1.00 0.00 C ATOM 471 O TRP A 50 18.653 0.081 -10.710 1.00 0.00 O ATOM 472 CB TRP A 50 16.692 -1.840 -9.362 1.00 0.00 C ATOM 473 CG TRP A 50 15.798 -0.705 -9.720 1.00 0.00 C ATOM 474 CD1 TRP A 50 15.857 0.523 -9.180 1.00 0.00 C ATOM 475 CD2 TRP A 50 14.724 -0.689 -10.663 1.00 0.00 C ATOM 476 NE1 TRP A 50 14.895 1.336 -9.728 1.00 0.00 N ATOM 477 CE2 TRP A 50 14.182 0.610 -10.647 1.00 0.00 C ATOM 478 CE3 TRP A 50 14.173 -1.639 -11.521 1.00 0.00 C ATOM 479 CZ2 TRP A 50 13.113 0.980 -11.458 1.00 0.00 C ATOM 480 CZ3 TRP A 50 13.110 -1.273 -12.327 1.00 0.00 C ATOM 481 CH2 TRP A 50 12.591 0.028 -12.291 1.00 0.00 C ATOM 0 H TRP A 50 17.384 -0.583 -7.088 1.00 0.00 H new ATOM 0 HA TRP A 50 18.804 -2.153 -9.188 1.00 0.00 H new ATOM 0 HB2 TRP A 50 16.807 -2.490 -10.230 1.00 0.00 H new ATOM 0 HB3 TRP A 50 16.218 -2.433 -8.580 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.562 0.829 -8.421 1.00 0.00 H new ATOM 0 HE1 TRP A 50 14.737 2.316 -9.491 1.00 0.00 H new ATOM 0 HE3 TRP A 50 14.569 -2.643 -11.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 12.710 1.982 -11.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 12.673 -2.001 -12.994 1.00 0.00 H new ATOM 0 HH2 TRP A 50 11.762 0.285 -12.934 1.00 0.00 H new ATOM 492 N GLU A 51 18.594 0.932 -8.614 1.00 0.00 N ATOM 493 CA GLU A 51 18.922 2.298 -8.956 1.00 0.00 C ATOM 494 C GLU A 51 20.419 2.469 -9.203 1.00 0.00 C ATOM 495 O GLU A 51 20.835 3.593 -9.553 1.00 0.00 O ATOM 496 CB GLU A 51 18.459 3.170 -7.789 1.00 0.00 C ATOM 497 CG GLU A 51 19.213 2.883 -6.505 1.00 0.00 C ATOM 498 CD GLU A 51 20.498 3.678 -6.390 1.00 0.00 C ATOM 499 OE1 GLU A 51 20.440 4.837 -5.926 1.00 0.00 O ATOM 500 OE2 GLU A 51 21.563 3.143 -6.763 1.00 0.00 O ATOM 501 OXT GLU A 51 21.161 1.477 -9.043 1.00 0.00 O ATOM 0 H GLU A 51 18.450 0.792 -7.614 1.00 0.00 H new ATOM 0 HA GLU A 51 18.424 2.588 -9.882 1.00 0.00 H new ATOM 0 HB2 GLU A 51 18.587 4.220 -8.053 1.00 0.00 H new ATOM 0 HB3 GLU A 51 17.394 3.011 -7.623 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.572 3.111 -5.654 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.443 1.819 -6.454 1.00 0.00 H new