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+ -168:sc= -0.146 (180deg=-0.338) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.145 X(o=-0.14,f=-0.51) USER MOD Single : A 48 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 3.106 0.778 1.664 1.00 0.00 N ATOM 281 CA LYS A 38 3.628 -0.430 1.079 1.00 0.00 C ATOM 282 C LYS A 38 3.904 -0.210 -0.373 1.00 0.00 C ATOM 283 O LYS A 38 4.836 -0.765 -0.931 1.00 0.00 O ATOM 284 CB LYS A 38 2.623 -1.552 1.239 1.00 0.00 C ATOM 285 CG LYS A 38 3.051 -2.849 0.580 1.00 0.00 C ATOM 286 CD LYS A 38 4.269 -3.447 1.263 1.00 0.00 C ATOM 287 CE LYS A 38 5.035 -4.372 0.330 1.00 0.00 C ATOM 288 NZ LYS A 38 6.497 -4.091 0.346 1.00 0.00 N ATOM 0 HA LYS A 38 4.555 -0.700 1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.457 -1.731 2.301 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.669 -1.237 0.816 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.228 -3.563 0.612 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.275 -2.667 -0.471 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.926 -2.647 1.603 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.956 -4.000 2.148 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.861 -5.408 0.622 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.655 -4.259 -0.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.956 -4.593 -0.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.655 -3.068 0.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.903 -4.415 1.247 1.00 0.00 H new ATOM 302 N ASP A 39 3.108 0.644 -0.963 1.00 0.00 N ATOM 303 CA ASP A 39 3.285 0.985 -2.359 1.00 0.00 C ATOM 304 C ASP A 39 4.437 1.961 -2.480 1.00 0.00 C ATOM 305 O ASP A 39 4.674 2.550 -3.534 1.00 0.00 O ATOM 306 CB ASP A 39 2.012 1.585 -2.929 1.00 0.00 C ATOM 307 CG ASP A 39 1.773 1.183 -4.371 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.119 0.039 -4.733 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.240 2.012 -5.139 1.00 0.00 O ATOM 0 H ASP A 39 2.331 1.118 -0.503 1.00 0.00 H new ATOM 0 HA ASP A 39 3.509 0.084 -2.929 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.163 1.270 -2.322 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.065 2.672 -2.863 1.00 0.00 H new ATOM 314 N GLN A 40 5.136 2.135 -1.365 1.00 0.00 N ATOM 315 CA GLN A 40 6.249 3.041 -1.292 1.00 0.00 C ATOM 316 C GLN A 40 7.519 2.359 -0.772 1.00 0.00 C ATOM 317 O GLN A 40 8.621 2.882 -0.942 1.00 0.00 O ATOM 318 CB GLN A 40 5.865 4.224 -0.411 1.00 0.00 C ATOM 319 CG GLN A 40 5.851 3.914 1.076 1.00 0.00 C ATOM 320 CD GLN A 40 6.592 4.952 1.897 1.00 0.00 C ATOM 321 OE1 GLN A 40 7.794 4.830 2.134 1.00 0.00 O ATOM 322 NE2 GLN A 40 5.876 5.980 2.336 1.00 0.00 N ATOM 0 H GLN A 40 4.938 1.646 -0.492 1.00 0.00 H new ATOM 0 HA GLN A 40 6.479 3.389 -2.299 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.563 5.041 -0.594 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.877 4.577 -0.706 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.819 3.853 1.421 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.301 2.935 1.243 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.882 6.040 2.115 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.320 6.709 2.894 1.00 0.00 H new ATOM 331 N VAL A 41 7.368 1.197 -0.135 1.00 0.00 N ATOM 332 CA VAL A 41 8.516 0.475 0.402 1.00 0.00 C ATOM 333 C VAL A 41 9.004 -0.598 -0.557 1.00 0.00 C ATOM 334 O VAL A 41 10.198 -0.687 -0.834 1.00 0.00 O ATOM 335 CB VAL A 41 8.209 -0.152 1.768 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.398 -0.951 2.285 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.803 0.918 2.771 1.00 0.00 C ATOM 0 H VAL A 41 6.469 0.741 0.020 1.00 0.00 H new ATOM 0 HA VAL A 41 9.308 1.212 0.531 1.00 0.00 H new ATOM 0 HB VAL A 41 7.373 -0.840 1.641 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.152 -1.384 3.255 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.634 -1.749 1.581 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.261 -0.293 2.390 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.590 0.453 3.733 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.616 1.635 2.887 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.912 1.434 2.412 1.00 0.00 H new ATOM 347 N GLU A 42 8.081 -1.406 -1.066 1.00 0.00 N ATOM 348 CA GLU A 42 8.444 -2.471 -2.015 1.00 0.00 C ATOM 349 C GLU A 42 9.479 -1.945 -3.005 1.00 0.00 C ATOM 350 O GLU A 42 10.367 -2.673 -3.451 1.00 0.00 O ATOM 351 CB GLU A 42 7.229 -3.023 -2.789 1.00 0.00 C ATOM 352 CG GLU A 42 5.902 -2.330 -2.515 1.00 0.00 C ATOM 353 CD GLU A 42 4.867 -2.615 -3.585 1.00 0.00 C ATOM 354 OE1 GLU A 42 4.318 -3.737 -3.596 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.605 -1.717 -4.413 1.00 0.00 O ATOM 0 H GLU A 42 7.086 -1.352 -0.846 1.00 0.00 H new ATOM 0 HA GLU A 42 8.856 -3.293 -1.430 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.440 -2.955 -3.856 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.121 -4.081 -2.552 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.519 -2.655 -1.548 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.064 -1.254 -2.448 1.00 0.00 H new ATOM 362 N ASP A 43 9.360 -0.658 -3.319 1.00 0.00 N ATOM 363 CA ASP A 43 10.277 0.012 -4.227 1.00 0.00 C ATOM 364 C ASP A 43 11.689 -0.061 -3.704 1.00 0.00 C ATOM 365 O ASP A 43 12.621 -0.433 -4.412 1.00 0.00 O ATOM 366 CB ASP A 43 9.876 1.477 -4.372 1.00 0.00 C ATOM 367 CG ASP A 43 9.229 1.779 -5.709 1.00 0.00 C ATOM 368 OD1 ASP A 43 8.521 0.897 -6.239 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.430 2.898 -6.227 1.00 0.00 O ATOM 0 H ASP A 43 8.626 -0.054 -2.950 1.00 0.00 H new ATOM 0 HA ASP A 43 10.229 -0.486 -5.195 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.185 1.741 -3.571 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.759 2.104 -4.251 1.00 0.00 H new ATOM 374 N LEU A 44 11.837 0.315 -2.458 1.00 0.00 N ATOM 375 CA LEU A 44 13.129 0.321 -1.824 1.00 0.00 C ATOM 376 C LEU A 44 13.657 -1.083 -1.565 1.00 0.00 C ATOM 377 O LEU A 44 14.581 -1.285 -0.776 1.00 0.00 O ATOM 378 CB LEU A 44 13.100 1.161 -0.560 1.00 0.00 C ATOM 379 CG LEU A 44 13.266 2.649 -0.845 1.00 0.00 C ATOM 380 CD1 LEU A 44 12.045 3.429 -0.380 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.532 3.187 -0.194 1.00 0.00 C ATOM 0 H LEU A 44 11.071 0.623 -1.860 1.00 0.00 H new ATOM 0 HA LEU A 44 13.832 0.781 -2.518 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.156 0.997 -0.040 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.894 0.832 0.110 1.00 0.00 H new ATOM 0 HG LEU A 44 13.359 2.778 -1.923 1.00 0.00 H new ATOM 0 HD11 LEU A 44 12.187 4.488 -0.594 1.00 0.00 H new ATOM 0 HD12 LEU A 44 11.161 3.068 -0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.912 3.290 0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.629 4.251 -0.411 1.00 0.00 H new ATOM 0 HD22 LEU A 44 14.477 3.041 0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.398 2.656 -0.589 1.00 0.00 H new ATOM 393 N ASN A 45 13.088 -2.033 -2.279 1.00 0.00 N ATOM 394 CA ASN A 45 13.496 -3.423 -2.206 1.00 0.00 C ATOM 395 C ASN A 45 13.550 -3.993 -3.621 1.00 0.00 C ATOM 396 O ASN A 45 14.397 -4.826 -3.943 1.00 0.00 O ATOM 397 CB ASN A 45 12.532 -4.227 -1.331 1.00 0.00 C ATOM 398 CG ASN A 45 13.219 -4.845 -0.129 1.00 0.00 C ATOM 399 OD1 ASN A 45 14.358 -5.303 -0.217 1.00 0.00 O ATOM 400 ND2 ASN A 45 12.526 -4.860 1.004 1.00 0.00 N ATOM 0 H ASN A 45 12.323 -1.862 -2.932 1.00 0.00 H new ATOM 0 HA ASN A 45 14.483 -3.490 -1.749 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.726 -3.576 -0.991 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.074 -5.015 -1.929 1.00 0.00 H new ATOM 0 HD21 ASN A 45 12.935 -5.263 1.847 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.584 -4.469 1.031 1.00 0.00 H new ATOM 407 N LEU A 46 12.651 -3.496 -4.465 1.00 0.00 N ATOM 408 CA LEU A 46 12.582 -3.891 -5.861 1.00 0.00 C ATOM 409 C LEU A 46 12.614 -2.637 -6.720 1.00 0.00 C ATOM 410 O LEU A 46 11.834 -2.476 -7.658 1.00 0.00 O ATOM 411 CB LEU A 46 11.312 -4.693 -6.133 1.00 0.00 C ATOM 412 CG LEU A 46 11.477 -5.859 -7.110 1.00 0.00 C ATOM 413 CD1 LEU A 46 10.740 -7.090 -6.605 1.00 0.00 C ATOM 414 CD2 LEU A 46 10.981 -5.470 -8.495 1.00 0.00 C ATOM 0 H LEU A 46 11.949 -2.806 -4.196 1.00 0.00 H new ATOM 0 HA LEU A 46 13.433 -4.528 -6.104 1.00 0.00 H new ATOM 0 HB2 LEU A 46 10.937 -5.083 -5.186 1.00 0.00 H new ATOM 0 HB3 LEU A 46 10.551 -4.017 -6.523 1.00 0.00 H new ATOM 0 HG LEU A 46 12.538 -6.100 -7.180 1.00 0.00 H new ATOM 0 HD11 LEU A 46 10.870 -7.908 -7.314 1.00 0.00 H new ATOM 0 HD12 LEU A 46 11.143 -7.383 -5.635 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.679 -6.863 -6.504 1.00 0.00 H new ATOM 0 HD21 LEU A 46 11.106 -6.312 -9.176 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.926 -5.201 -8.441 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.555 -4.619 -8.861 1.00 0.00 H new ATOM 426 N ASP A 47 13.532 -1.754 -6.359 1.00 0.00 N ATOM 427 CA ASP A 47 13.722 -0.484 -7.039 1.00 0.00 C ATOM 428 C ASP A 47 14.818 0.345 -6.371 1.00 0.00 C ATOM 429 O ASP A 47 15.437 1.193 -7.004 1.00 0.00 O ATOM 430 CB ASP A 47 12.429 0.323 -7.053 1.00 0.00 C ATOM 431 CG ASP A 47 11.630 0.133 -8.329 1.00 0.00 C ATOM 432 OD1 ASP A 47 12.118 -0.572 -9.237 1.00 0.00 O ATOM 433 OD2 ASP A 47 10.515 0.690 -8.419 1.00 0.00 O ATOM 0 H ASP A 47 14.172 -1.901 -5.578 1.00 0.00 H new ATOM 0 HA ASP A 47 14.021 -0.710 -8.062 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.816 0.033 -6.200 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.665 1.380 -6.932 1.00 0.00 H new ATOM 438 N SER A 48 15.055 0.113 -5.091 1.00 0.00 N ATOM 439 CA SER A 48 16.092 0.855 -4.390 1.00 0.00 C ATOM 440 C SER A 48 17.444 0.213 -4.646 1.00 0.00 C ATOM 441 O SER A 48 18.475 0.883 -4.634 1.00 0.00 O ATOM 442 CB SER A 48 15.846 0.902 -2.885 1.00 0.00 C ATOM 443 OG SER A 48 17.035 1.221 -2.182 1.00 0.00 O ATOM 0 H SER A 48 14.554 -0.570 -4.523 1.00 0.00 H new ATOM 0 HA SER A 48 16.073 1.876 -4.771 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.078 1.643 -2.662 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.467 -0.062 -2.545 1.00 0.00 H new ATOM 0 HG SER A 48 16.892 1.091 -1.221 1.00 0.00 H new ATOM 449 N LEU A 49 17.433 -1.100 -4.868 1.00 0.00 N ATOM 450 CA LEU A 49 18.668 -1.831 -5.120 1.00 0.00 C ATOM 451 C LEU A 49 18.818 -2.164 -6.597 1.00 0.00 C ATOM 452 O LEU A 49 19.639 -2.993 -6.988 1.00 0.00 O ATOM 453 CB LEU A 49 18.722 -3.103 -4.272 1.00 0.00 C ATOM 454 CG LEU A 49 17.871 -4.265 -4.792 1.00 0.00 C ATOM 455 CD1 LEU A 49 18.740 -5.290 -5.507 1.00 0.00 C ATOM 456 CD2 LEU A 49 17.104 -4.917 -3.651 1.00 0.00 C ATOM 0 H LEU A 49 16.589 -1.673 -4.878 1.00 0.00 H new ATOM 0 HA LEU A 49 19.502 -1.190 -4.835 1.00 0.00 H new ATOM 0 HB2 LEU A 49 19.759 -3.433 -4.205 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.399 -2.861 -3.260 1.00 0.00 H new ATOM 0 HG LEU A 49 17.151 -3.869 -5.508 1.00 0.00 H new ATOM 0 HD11 LEU A 49 18.116 -6.107 -5.869 1.00 0.00 H new ATOM 0 HD12 LEU A 49 19.242 -4.816 -6.351 1.00 0.00 H new ATOM 0 HD13 LEU A 49 19.485 -5.682 -4.815 1.00 0.00 H new ATOM 0 HD21 LEU A 49 16.505 -5.741 -4.039 1.00 0.00 H new ATOM 0 HD22 LEU A 49 17.807 -5.298 -2.910 1.00 0.00 H new ATOM 0 HD23 LEU A 49 16.450 -4.180 -3.185 1.00 0.00 H new ATOM 468 N TRP A 50 18.034 -1.480 -7.402 1.00 0.00 N ATOM 469 CA TRP A 50 18.062 -1.638 -8.848 1.00 0.00 C ATOM 470 C TRP A 50 18.499 -0.315 -9.478 1.00 0.00 C ATOM 471 O TRP A 50 18.687 -0.199 -10.689 1.00 0.00 O ATOM 472 CB TRP A 50 16.668 -2.062 -9.342 1.00 0.00 C ATOM 473 CG TRP A 50 15.801 -0.915 -9.728 1.00 0.00 C ATOM 474 CD1 TRP A 50 15.876 0.319 -9.203 1.00 0.00 C ATOM 475 CD2 TRP A 50 14.740 -0.891 -10.686 1.00 0.00 C ATOM 476 NE1 TRP A 50 14.938 1.143 -9.776 1.00 0.00 N ATOM 477 CE2 TRP A 50 14.223 0.418 -10.695 1.00 0.00 C ATOM 478 CE3 TRP A 50 14.182 -1.842 -11.539 1.00 0.00 C ATOM 479 CZ2 TRP A 50 13.173 0.799 -11.526 1.00 0.00 C ATOM 480 CZ3 TRP A 50 13.138 -1.465 -12.364 1.00 0.00 C ATOM 481 CH2 TRP A 50 12.644 -0.154 -12.354 1.00 0.00 C ATOM 0 H TRP A 50 17.354 -0.794 -7.074 1.00 0.00 H new ATOM 0 HA TRP A 50 18.772 -2.413 -9.137 1.00 0.00 H new ATOM 0 HB2 TRP A 50 16.781 -2.726 -10.199 1.00 0.00 H new ATOM 0 HB3 TRP A 50 16.172 -2.635 -8.558 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.576 0.621 -8.438 1.00 0.00 H new ATOM 0 HE1 TRP A 50 14.797 2.129 -9.555 1.00 0.00 H new ATOM 0 HE3 TRP A 50 14.558 -2.854 -11.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 12.790 1.809 -11.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 12.696 -2.194 -13.027 1.00 0.00 H new ATOM 0 HH2 TRP A 50 11.830 0.110 -13.013 1.00 0.00 H new ATOM 492 N GLU A 51 18.612 0.682 -8.605 1.00 0.00 N ATOM 493 CA GLU A 51 18.971 2.037 -8.960 1.00 0.00 C ATOM 494 C GLU A 51 20.474 2.177 -9.186 1.00 0.00 C ATOM 495 O GLU A 51 20.911 3.275 -9.591 1.00 0.00 O ATOM 496 CB GLU A 51 18.506 2.933 -7.811 1.00 0.00 C ATOM 497 CG GLU A 51 19.240 2.651 -6.514 1.00 0.00 C ATOM 498 CD GLU A 51 20.540 3.422 -6.397 1.00 0.00 C ATOM 499 OE1 GLU A 51 20.494 4.670 -6.408 1.00 0.00 O ATOM 500 OE2 GLU A 51 21.605 2.777 -6.294 1.00 0.00 O ATOM 501 OXT GLU A 51 21.201 1.188 -8.957 1.00 0.00 O ATOM 0 H GLU A 51 18.450 0.558 -7.606 1.00 0.00 H new ATOM 0 HA GLU A 51 18.494 2.324 -9.897 1.00 0.00 H new ATOM 0 HB2 GLU A 51 18.653 3.977 -8.087 1.00 0.00 H new ATOM 0 HB3 GLU A 51 17.436 2.792 -7.656 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.595 2.906 -5.673 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.448 1.583 -6.444 1.00 0.00 H new