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+ -142:sc=-0.00149 (180deg=-0.112) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) 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 3.288 0.652 1.205 1.00 0.00 N ATOM 281 CA LYS A 38 3.956 -0.573 0.856 1.00 0.00 C ATOM 282 C LYS A 38 4.140 -0.643 -0.627 1.00 0.00 C ATOM 283 O LYS A 38 5.116 -1.181 -1.121 1.00 0.00 O ATOM 284 CB LYS A 38 3.128 -1.751 1.323 1.00 0.00 C ATOM 285 CG LYS A 38 3.686 -3.096 0.905 1.00 0.00 C ATOM 286 CD LYS A 38 2.710 -4.217 1.218 1.00 0.00 C ATOM 287 CE LYS A 38 2.920 -5.412 0.301 1.00 0.00 C ATOM 288 NZ LYS A 38 2.431 -5.146 -1.079 1.00 0.00 N ATOM 0 HA LYS A 38 4.932 -0.602 1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.052 -1.722 2.410 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.116 -1.650 0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.903 -3.087 -0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.629 -3.277 1.420 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.832 -4.528 2.256 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.689 -3.851 1.113 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.980 -5.662 0.268 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.400 -6.279 0.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.990 -6.006 -1.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.730 -4.378 -1.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.231 -4.868 -1.683 1.00 0.00 H new ATOM 302 N ASP A 39 3.207 -0.048 -1.324 1.00 0.00 N ATOM 303 CA ASP A 39 3.276 0.004 -2.768 1.00 0.00 C ATOM 304 C ASP A 39 4.261 1.084 -3.170 1.00 0.00 C ATOM 305 O ASP A 39 4.357 1.465 -4.337 1.00 0.00 O ATOM 306 CB ASP A 39 1.904 0.284 -3.358 1.00 0.00 C ATOM 307 CG ASP A 39 1.663 -0.462 -4.655 1.00 0.00 C ATOM 308 OD1 ASP A 39 1.802 -1.703 -4.661 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.338 0.195 -5.666 1.00 0.00 O ATOM 0 H ASP A 39 2.390 0.408 -0.919 1.00 0.00 H new ATOM 0 HA ASP A 39 3.612 -0.958 -3.153 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.138 0.004 -2.635 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.800 1.355 -3.534 1.00 0.00 H new ATOM 314 N GLN A 40 4.976 1.588 -2.168 1.00 0.00 N ATOM 315 CA GLN A 40 5.939 2.637 -2.368 1.00 0.00 C ATOM 316 C GLN A 40 7.308 2.300 -1.766 1.00 0.00 C ATOM 317 O GLN A 40 8.327 2.838 -2.198 1.00 0.00 O ATOM 318 CB GLN A 40 5.387 3.932 -1.778 1.00 0.00 C ATOM 319 CG GLN A 40 5.485 4.023 -0.262 1.00 0.00 C ATOM 320 CD GLN A 40 5.975 5.378 0.211 1.00 0.00 C ATOM 321 OE1 GLN A 40 7.177 5.638 0.247 1.00 0.00 O ATOM 322 NE2 GLN A 40 5.042 6.249 0.578 1.00 0.00 N ATOM 0 H GLN A 40 4.896 1.273 -1.201 1.00 0.00 H new ATOM 0 HA GLN A 40 6.100 2.755 -3.440 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.923 4.774 -2.216 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.342 4.033 -2.069 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.506 3.822 0.174 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.161 3.249 0.102 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.056 5.990 0.532 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.311 7.177 0.906 1.00 0.00 H new ATOM 331 N VAL A 41 7.331 1.421 -0.764 1.00 0.00 N ATOM 332 CA VAL A 41 8.585 1.045 -0.117 1.00 0.00 C ATOM 333 C VAL A 41 9.278 -0.097 -0.840 1.00 0.00 C ATOM 334 O VAL A 41 10.476 -0.025 -1.104 1.00 0.00 O ATOM 335 CB VAL A 41 8.379 0.678 1.359 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.669 0.164 1.984 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.844 1.869 2.138 1.00 0.00 C ATOM 0 H VAL A 41 6.503 0.960 -0.386 1.00 0.00 H new ATOM 0 HA VAL A 41 9.228 1.924 -0.168 1.00 0.00 H new ATOM 0 HB VAL A 41 7.642 -0.124 1.405 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.492 -0.088 3.030 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.004 -0.724 1.449 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.436 0.936 1.922 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.705 1.588 3.182 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.554 2.693 2.076 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.889 2.181 1.716 1.00 0.00 H new ATOM 347 N GLU A 42 8.529 -1.147 -1.156 1.00 0.00 N ATOM 348 CA GLU A 42 9.099 -2.307 -1.864 1.00 0.00 C ATOM 349 C GLU A 42 10.114 -1.833 -2.903 1.00 0.00 C ATOM 350 O GLU A 42 11.139 -2.474 -3.132 1.00 0.00 O ATOM 351 CB GLU A 42 8.027 -3.172 -2.559 1.00 0.00 C ATOM 352 CG GLU A 42 6.596 -2.666 -2.448 1.00 0.00 C ATOM 353 CD GLU A 42 5.688 -3.263 -3.505 1.00 0.00 C ATOM 354 OE1 GLU A 42 5.719 -2.780 -4.656 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.945 -4.214 -3.181 1.00 0.00 O ATOM 0 H GLU A 42 7.535 -1.228 -0.940 1.00 0.00 H new ATOM 0 HA GLU A 42 9.583 -2.929 -1.111 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.282 -3.255 -3.615 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.071 -4.178 -2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.205 -2.906 -1.459 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.590 -1.580 -2.539 1.00 0.00 H new ATOM 362 N ASP A 43 9.816 -0.687 -3.505 1.00 0.00 N ATOM 363 CA ASP A 43 10.686 -0.079 -4.502 1.00 0.00 C ATOM 364 C ASP A 43 12.049 0.194 -3.920 1.00 0.00 C ATOM 365 O ASP A 43 13.075 -0.195 -4.471 1.00 0.00 O ATOM 366 CB ASP A 43 10.078 1.235 -4.984 1.00 0.00 C ATOM 367 CG ASP A 43 9.493 1.134 -6.378 1.00 0.00 C ATOM 368 OD1 ASP A 43 8.734 0.175 -6.636 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.793 2.012 -7.214 1.00 0.00 O ATOM 0 H ASP A 43 8.966 -0.155 -3.316 1.00 0.00 H new ATOM 0 HA ASP A 43 10.787 -0.771 -5.338 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.298 1.546 -4.289 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.844 2.011 -4.971 1.00 0.00 H new ATOM 374 N LEU A 44 12.049 0.880 -2.805 1.00 0.00 N ATOM 375 CA LEU A 44 13.277 1.232 -2.145 1.00 0.00 C ATOM 376 C LEU A 44 13.994 0.022 -1.566 1.00 0.00 C ATOM 377 O LEU A 44 14.890 0.146 -0.731 1.00 0.00 O ATOM 378 CB LEU A 44 13.036 2.306 -1.097 1.00 0.00 C ATOM 379 CG LEU A 44 12.991 3.707 -1.694 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.632 4.351 -1.462 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.105 4.575 -1.124 1.00 0.00 C ATOM 0 H LEU A 44 11.205 1.207 -2.334 1.00 0.00 H new ATOM 0 HA LEU A 44 13.946 1.644 -2.900 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.096 2.103 -0.584 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.825 2.260 -0.347 1.00 0.00 H new ATOM 0 HG LEU A 44 13.146 3.621 -2.770 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.624 5.350 -1.897 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.857 3.745 -1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.440 4.420 -0.391 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.053 5.570 -1.565 1.00 0.00 H new ATOM 0 HD22 LEU A 44 13.990 4.651 -0.043 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.071 4.126 -1.356 1.00 0.00 H new ATOM 393 N ASN A 45 13.619 -1.139 -2.063 1.00 0.00 N ATOM 394 CA ASN A 45 14.232 -2.394 -1.671 1.00 0.00 C ATOM 395 C ASN A 45 14.524 -3.212 -2.926 1.00 0.00 C ATOM 396 O ASN A 45 15.518 -3.933 -3.001 1.00 0.00 O ATOM 397 CB ASN A 45 13.322 -3.168 -0.715 1.00 0.00 C ATOM 398 CG ASN A 45 14.012 -3.508 0.592 1.00 0.00 C ATOM 399 OD1 ASN A 45 14.976 -4.274 0.618 1.00 0.00 O ATOM 400 ND2 ASN A 45 13.521 -2.939 1.686 1.00 0.00 N ATOM 0 H ASN A 45 12.876 -1.240 -2.754 1.00 0.00 H new ATOM 0 HA ASN A 45 15.164 -2.195 -1.143 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.430 -2.577 -0.509 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.991 -4.087 -1.198 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.944 -3.130 2.594 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.721 -2.310 1.619 1.00 0.00 H new ATOM 407 N LEU A 46 13.655 -3.054 -3.922 1.00 0.00 N ATOM 408 CA LEU A 46 13.802 -3.725 -5.203 1.00 0.00 C ATOM 409 C LEU A 46 13.738 -2.683 -6.308 1.00 0.00 C ATOM 410 O LEU A 46 13.094 -2.868 -7.340 1.00 0.00 O ATOM 411 CB LEU A 46 12.711 -4.777 -5.388 1.00 0.00 C ATOM 412 CG LEU A 46 13.209 -6.222 -5.480 1.00 0.00 C ATOM 413 CD1 LEU A 46 13.103 -6.911 -4.129 1.00 0.00 C ATOM 414 CD2 LEU A 46 12.425 -6.990 -6.535 1.00 0.00 C ATOM 0 H LEU A 46 12.831 -2.456 -3.860 1.00 0.00 H new ATOM 0 HA LEU A 46 14.763 -4.238 -5.240 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.012 -4.703 -4.555 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.153 -4.543 -6.295 1.00 0.00 H new ATOM 0 HG LEU A 46 14.258 -6.206 -5.775 1.00 0.00 H new ATOM 0 HD11 LEU A 46 13.461 -7.937 -4.215 1.00 0.00 H new ATOM 0 HD12 LEU A 46 13.709 -6.375 -3.399 1.00 0.00 H new ATOM 0 HD13 LEU A 46 12.063 -6.916 -3.804 1.00 0.00 H new ATOM 0 HD21 LEU A 46 12.792 -8.015 -6.587 1.00 0.00 H new ATOM 0 HD22 LEU A 46 11.368 -6.996 -6.270 1.00 0.00 H new ATOM 0 HD23 LEU A 46 12.553 -6.509 -7.505 1.00 0.00 H new ATOM 426 N ASP A 47 14.423 -1.583 -6.050 1.00 0.00 N ATOM 427 CA ASP A 47 14.493 -0.456 -6.962 1.00 0.00 C ATOM 428 C ASP A 47 15.399 0.647 -6.411 1.00 0.00 C ATOM 429 O ASP A 47 15.959 1.434 -7.167 1.00 0.00 O ATOM 430 CB ASP A 47 13.105 0.125 -7.218 1.00 0.00 C ATOM 431 CG ASP A 47 12.431 -0.470 -8.438 1.00 0.00 C ATOM 432 OD1 ASP A 47 12.856 -0.149 -9.566 1.00 0.00 O ATOM 433 OD2 ASP A 47 11.474 -1.253 -8.264 1.00 0.00 O ATOM 0 H ASP A 47 14.953 -1.446 -5.189 1.00 0.00 H new ATOM 0 HA ASP A 47 14.910 -0.827 -7.898 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.478 -0.047 -6.343 1.00 0.00 H new ATOM 0 HB3 ASP A 47 13.187 1.205 -7.345 1.00 0.00 H new ATOM 438 N SER A 48 15.536 0.718 -5.094 1.00 0.00 N ATOM 439 CA SER A 48 16.388 1.736 -4.497 1.00 0.00 C ATOM 440 C SER A 48 17.832 1.263 -4.481 1.00 0.00 C ATOM 441 O SER A 48 18.759 2.069 -4.484 1.00 0.00 O ATOM 442 CB SER A 48 15.966 2.071 -3.069 1.00 0.00 C ATOM 443 OG SER A 48 16.999 2.750 -2.377 1.00 0.00 O ATOM 0 H SER A 48 15.077 0.095 -4.429 1.00 0.00 H new ATOM 0 HA SER A 48 16.288 2.635 -5.106 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.069 2.690 -3.088 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.710 1.154 -2.538 1.00 0.00 H new ATOM 0 HG SER A 48 16.850 2.675 -1.411 1.00 0.00 H new ATOM 449 N LEU A 49 18.017 -0.054 -4.455 1.00 0.00 N ATOM 450 CA LEU A 49 19.359 -0.623 -4.437 1.00 0.00 C ATOM 451 C LEU A 49 19.711 -1.227 -5.787 1.00 0.00 C ATOM 452 O LEU A 49 20.685 -1.966 -5.927 1.00 0.00 O ATOM 453 CB LEU A 49 19.489 -1.665 -3.325 1.00 0.00 C ATOM 454 CG LEU A 49 18.845 -3.021 -3.628 1.00 0.00 C ATOM 455 CD1 LEU A 49 19.887 -4.008 -4.137 1.00 0.00 C ATOM 456 CD2 LEU A 49 18.147 -3.568 -2.391 1.00 0.00 C ATOM 0 H LEU A 49 17.262 -0.740 -4.446 1.00 0.00 H new ATOM 0 HA LEU A 49 20.065 0.182 -4.234 1.00 0.00 H new ATOM 0 HB2 LEU A 49 20.547 -1.821 -3.116 1.00 0.00 H new ATOM 0 HB3 LEU A 49 19.041 -1.262 -2.417 1.00 0.00 H new ATOM 0 HG LEU A 49 18.098 -2.880 -4.409 1.00 0.00 H new ATOM 0 HD11 LEU A 49 19.410 -4.965 -4.347 1.00 0.00 H new ATOM 0 HD12 LEU A 49 20.340 -3.621 -5.050 1.00 0.00 H new ATOM 0 HD13 LEU A 49 20.659 -4.145 -3.379 1.00 0.00 H new ATOM 0 HD21 LEU A 49 17.695 -4.532 -2.625 1.00 0.00 H new ATOM 0 HD22 LEU A 49 18.874 -3.693 -1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 49 17.371 -2.871 -2.073 1.00 0.00 H new ATOM 468 N TRP A 50 18.918 -0.870 -6.775 1.00 0.00 N ATOM 469 CA TRP A 50 19.116 -1.318 -8.144 1.00 0.00 C ATOM 470 C TRP A 50 19.461 -0.108 -9.013 1.00 0.00 C ATOM 471 O TRP A 50 19.767 -0.222 -10.200 1.00 0.00 O ATOM 472 CB TRP A 50 17.838 -2.015 -8.640 1.00 0.00 C ATOM 473 CG TRP A 50 16.908 -1.102 -9.361 1.00 0.00 C ATOM 474 CD1 TRP A 50 16.779 0.213 -9.122 1.00 0.00 C ATOM 475 CD2 TRP A 50 15.989 -1.422 -10.407 1.00 0.00 C ATOM 476 NE1 TRP A 50 15.847 0.767 -9.968 1.00 0.00 N ATOM 477 CE2 TRP A 50 15.343 -0.226 -10.770 1.00 0.00 C ATOM 478 CE3 TRP A 50 15.655 -2.598 -11.075 1.00 0.00 C ATOM 479 CZ2 TRP A 50 14.381 -0.174 -11.776 1.00 0.00 C ATOM 480 CZ3 TRP A 50 14.699 -2.549 -12.073 1.00 0.00 C ATOM 481 CH2 TRP A 50 14.073 -1.344 -12.416 1.00 0.00 C ATOM 0 H TRP A 50 18.112 -0.257 -6.654 1.00 0.00 H new ATOM 0 HA TRP A 50 19.937 -2.033 -8.200 1.00 0.00 H new ATOM 0 HB2 TRP A 50 18.114 -2.836 -9.301 1.00 0.00 H new ATOM 0 HB3 TRP A 50 17.318 -2.453 -7.788 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.330 0.759 -8.371 1.00 0.00 H new ATOM 0 HE1 TRP A 50 15.576 1.750 -9.995 1.00 0.00 H new ATOM 0 HE3 TRP A 50 16.134 -3.531 -10.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 13.897 0.754 -12.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 14.431 -3.455 -12.596 1.00 0.00 H new ATOM 0 HH2 TRP A 50 13.332 -1.338 -13.202 1.00 0.00 H new ATOM 492 N GLU A 51 19.355 1.055 -8.378 1.00 0.00 N ATOM 493 CA GLU A 51 19.584 2.343 -8.995 1.00 0.00 C ATOM 494 C GLU A 51 21.073 2.675 -9.063 1.00 0.00 C ATOM 495 O GLU A 51 21.464 3.460 -9.951 1.00 0.00 O ATOM 496 CB GLU A 51 18.831 3.375 -8.155 1.00 0.00 C ATOM 497 CG GLU A 51 19.408 3.532 -6.764 1.00 0.00 C ATOM 498 CD GLU A 51 18.547 4.399 -5.866 1.00 0.00 C ATOM 499 OE1 GLU A 51 17.347 4.563 -6.171 1.00 0.00 O ATOM 500 OE2 GLU A 51 19.072 4.915 -4.857 1.00 0.00 O ATOM 501 OXT GLU A 51 21.835 2.146 -8.226 1.00 0.00 O ATOM 0 H GLU A 51 19.100 1.122 -7.393 1.00 0.00 H new ATOM 0 HA GLU A 51 19.226 2.341 -10.024 1.00 0.00 H new ATOM 0 HB2 GLU A 51 18.855 4.338 -8.664 1.00 0.00 H new ATOM 0 HB3 GLU A 51 17.784 3.081 -8.078 1.00 0.00 H new ATOM 0 HG2 GLU A 51 19.523 2.548 -6.310 1.00 0.00 H new ATOM 0 HG3 GLU A 51 20.404 3.968 -6.836 1.00 0.00 H new