USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 89 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 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.957 X(o=-0.96,f=-0.47) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N PHE A 19 13.156 -12.943 -24.502 1.00 50.14 N ATOM 310 CA PHE A 19 13.535 -11.602 -24.934 1.00 32.44 C ATOM 311 C PHE A 19 13.037 -11.326 -26.349 1.00 43.43 C ATOM 312 O PHE A 19 12.602 -12.235 -27.055 1.00 44.51 O ATOM 313 CB PHE A 19 15.054 -11.435 -24.873 1.00 5.40 C ATOM 314 CG PHE A 19 15.808 -12.562 -25.519 1.00 43.42 C ATOM 315 CD1 PHE A 19 15.932 -12.629 -26.898 1.00 33.44 C ATOM 316 CD2 PHE A 19 16.394 -13.553 -24.748 1.00 52.23 C ATOM 317 CE1 PHE A 19 16.624 -13.666 -27.495 1.00 1.13 C ATOM 318 CE2 PHE A 19 17.088 -14.592 -25.340 1.00 11.42 C ATOM 319 CZ PHE A 19 17.204 -14.647 -26.715 1.00 30.42 C ATOM 0 HA PHE A 19 13.070 -10.884 -24.258 1.00 32.44 H new ATOM 0 HB2 PHE A 19 15.328 -10.499 -25.360 1.00 5.40 H new ATOM 0 HB3 PHE A 19 15.361 -11.354 -23.830 1.00 5.40 H new ATOM 0 HD1 PHE A 19 15.483 -11.863 -27.513 1.00 33.44 H new ATOM 0 HD2 PHE A 19 16.308 -13.513 -23.672 1.00 52.23 H new ATOM 0 HE1 PHE A 19 16.711 -13.709 -28.571 1.00 1.13 H new ATOM 0 HE2 PHE A 19 17.539 -15.359 -24.728 1.00 11.42 H new ATOM 0 HZ PHE A 19 17.748 -15.456 -27.180 1.00 30.42 H new ATOM 329 N GLY A 20 13.105 -10.062 -26.757 1.00 54.15 N ATOM 330 CA GLY A 20 12.657 -9.687 -28.086 1.00 45.31 C ATOM 331 C GLY A 20 11.560 -8.642 -28.055 1.00 13.11 C ATOM 332 O GLY A 20 10.751 -8.551 -28.979 1.00 63.51 O ATOM 0 H GLY A 20 13.462 -9.292 -26.192 1.00 54.15 H new ATOM 0 HA2 GLY A 20 13.503 -9.304 -28.657 1.00 45.31 H new ATOM 0 HA3 GLY A 20 12.296 -10.573 -28.608 1.00 45.31 H new ATOM 336 N LYS A 21 11.528 -7.851 -26.988 1.00 4.41 N ATOM 337 CA LYS A 21 10.522 -6.807 -26.838 1.00 54.43 C ATOM 338 C LYS A 21 10.936 -5.801 -25.769 1.00 52.41 C ATOM 339 O LYS A 21 10.717 -4.599 -25.916 1.00 1.13 O ATOM 340 CB LYS A 21 9.168 -7.423 -26.477 1.00 2.30 C ATOM 341 CG LYS A 21 9.260 -8.522 -25.432 1.00 55.44 C ATOM 342 CD LYS A 21 9.514 -9.877 -26.070 1.00 32.21 C ATOM 343 CE LYS A 21 8.551 -10.930 -25.543 1.00 73.25 C ATOM 344 NZ LYS A 21 8.189 -11.925 -26.591 1.00 43.33 N ATOM 0 H LYS A 21 12.189 -7.914 -26.213 1.00 4.41 H new ATOM 0 HA LYS A 21 10.434 -6.283 -27.790 1.00 54.43 H new ATOM 0 HB2 LYS A 21 8.507 -6.638 -26.109 1.00 2.30 H new ATOM 0 HB3 LYS A 21 8.710 -7.828 -27.379 1.00 2.30 H new ATOM 0 HG2 LYS A 21 10.062 -8.293 -24.731 1.00 55.44 H new ATOM 0 HG3 LYS A 21 8.335 -8.557 -24.857 1.00 55.44 H new ATOM 0 HD2 LYS A 21 9.410 -9.796 -27.152 1.00 32.21 H new ATOM 0 HD3 LYS A 21 10.540 -10.188 -25.871 1.00 32.21 H new ATOM 0 HE2 LYS A 21 9.004 -11.444 -24.695 1.00 73.25 H new ATOM 0 HE3 LYS A 21 7.647 -10.444 -25.176 1.00 73.25 H new ATOM 0 HZ1 LYS A 21 7.532 -12.625 -26.192 1.00 43.33 H new ATOM 0 HZ2 LYS A 21 7.734 -11.438 -27.390 1.00 43.33 H new ATOM 0 HZ3 LYS A 21 9.048 -12.407 -26.924 1.00 43.33 H new ATOM 358 N GLY A 22 11.537 -6.300 -24.693 1.00 73.44 N ATOM 359 CA GLY A 22 11.973 -5.431 -23.616 1.00 60.23 C ATOM 360 C GLY A 22 13.308 -5.853 -23.036 1.00 21.15 C ATOM 361 O GLY A 22 14.139 -5.011 -22.696 1.00 72.02 O ATOM 0 H GLY A 22 11.730 -7.291 -24.548 1.00 73.44 H new ATOM 0 HA2 GLY A 22 12.048 -4.408 -23.986 1.00 60.23 H new ATOM 0 HA3 GLY A 22 11.221 -5.430 -22.827 1.00 60.23 H new ATOM 365 N ALA A 23 13.514 -7.161 -22.919 1.00 43.22 N ATOM 366 CA ALA A 23 14.758 -7.693 -22.376 1.00 12.34 C ATOM 367 C ALA A 23 15.937 -7.374 -23.289 1.00 33.40 C ATOM 368 O ALA A 23 16.959 -6.855 -22.840 1.00 61.20 O ATOM 369 CB ALA A 23 14.642 -9.195 -22.165 1.00 33.03 C ATOM 0 H ALA A 23 12.835 -7.872 -23.193 1.00 43.22 H new ATOM 0 HA ALA A 23 14.939 -7.215 -21.413 1.00 12.34 H new ATOM 0 HB1 ALA A 23 15.578 -9.579 -21.759 1.00 33.03 H new ATOM 0 HB2 ALA A 23 13.831 -9.403 -21.466 1.00 33.03 H new ATOM 0 HB3 ALA A 23 14.433 -9.681 -23.118 1.00 33.03 H new ATOM 375 N ILE A 24 15.788 -7.689 -24.571 1.00 74.41 N ATOM 376 CA ILE A 24 16.840 -7.436 -25.547 1.00 25.11 C ATOM 377 C ILE A 24 16.828 -5.981 -26.004 1.00 24.35 C ATOM 378 O ILE A 24 17.870 -5.413 -26.332 1.00 61.11 O ATOM 379 CB ILE A 24 16.699 -8.350 -26.778 1.00 75.23 C ATOM 380 CG1 ILE A 24 17.960 -8.280 -27.641 1.00 25.34 C ATOM 381 CG2 ILE A 24 15.473 -7.958 -27.590 1.00 62.23 C ATOM 382 CD1 ILE A 24 18.724 -9.585 -27.700 1.00 45.53 C ATOM 0 H ILE A 24 14.948 -8.120 -24.958 1.00 74.41 H new ATOM 0 HA ILE A 24 17.787 -7.651 -25.052 1.00 25.11 H new ATOM 0 HB ILE A 24 16.573 -9.377 -26.436 1.00 75.23 H new ATOM 0 HG12 ILE A 24 17.682 -7.985 -28.653 1.00 25.34 H new ATOM 0 HG13 ILE A 24 18.615 -7.502 -27.250 1.00 25.34 H new ATOM 0 HG21 ILE A 24 15.386 -8.613 -28.457 1.00 62.23 H new ATOM 0 HG22 ILE A 24 14.581 -8.055 -26.971 1.00 62.23 H new ATOM 0 HG23 ILE A 24 15.573 -6.925 -27.924 1.00 62.23 H new ATOM 0 HD11 ILE A 24 19.606 -9.462 -28.329 1.00 45.53 H new ATOM 0 HD12 ILE A 24 19.032 -9.872 -26.695 1.00 45.53 H new ATOM 0 HD13 ILE A 24 18.085 -10.362 -28.119 1.00 45.53 H new ATOM 394 N LYS A 25 15.643 -5.382 -26.020 1.00 74.03 N ATOM 395 CA LYS A 25 15.493 -3.992 -26.433 1.00 42.32 C ATOM 396 C LYS A 25 16.223 -3.058 -25.473 1.00 53.52 C ATOM 397 O LYS A 25 16.983 -2.188 -25.897 1.00 51.15 O ATOM 398 CB LYS A 25 14.012 -3.615 -26.501 1.00 55.22 C ATOM 399 CG LYS A 25 13.768 -2.118 -26.593 1.00 22.35 C ATOM 400 CD LYS A 25 12.755 -1.783 -27.674 1.00 71.11 C ATOM 401 CE LYS A 25 13.274 -2.148 -29.057 1.00 1.15 C ATOM 402 NZ LYS A 25 13.675 -0.943 -29.834 1.00 44.10 N ATOM 0 H LYS A 25 14.771 -5.838 -25.751 1.00 74.03 H new ATOM 0 HA LYS A 25 15.934 -3.884 -27.424 1.00 42.32 H new ATOM 0 HB2 LYS A 25 13.561 -4.102 -27.366 1.00 55.22 H new ATOM 0 HB3 LYS A 25 13.506 -4.003 -25.617 1.00 55.22 H new ATOM 0 HG2 LYS A 25 13.412 -1.747 -25.632 1.00 22.35 H new ATOM 0 HG3 LYS A 25 14.708 -1.608 -26.803 1.00 22.35 H new ATOM 0 HD2 LYS A 25 11.825 -2.317 -27.481 1.00 71.11 H new ATOM 0 HD3 LYS A 25 12.524 -0.718 -27.640 1.00 71.11 H new ATOM 0 HE2 LYS A 25 14.128 -2.818 -28.959 1.00 1.15 H new ATOM 0 HE3 LYS A 25 12.503 -2.692 -29.603 1.00 1.15 H new ATOM 0 HZ1 LYS A 25 14.023 -1.233 -30.770 1.00 44.10 H new ATOM 0 HZ2 LYS A 25 12.854 -0.315 -29.949 1.00 44.10 H new ATOM 0 HZ3 LYS A 25 14.429 -0.437 -29.326 1.00 44.10 H new ATOM 416 N GLU A 26 15.987 -3.245 -24.178 1.00 52.24 N ATOM 417 CA GLU A 26 16.623 -2.418 -23.159 1.00 71.33 C ATOM 418 C GLU A 26 18.078 -2.829 -22.956 1.00 65.12 C ATOM 419 O GLU A 26 18.815 -2.194 -22.202 1.00 74.41 O ATOM 420 CB GLU A 26 15.862 -2.525 -21.836 1.00 60.31 C ATOM 421 CG GLU A 26 16.181 -3.787 -21.051 1.00 13.50 C ATOM 422 CD GLU A 26 17.299 -3.582 -20.047 1.00 53.02 C ATOM 423 OE1 GLU A 26 17.204 -2.634 -19.240 1.00 11.14 O ATOM 424 OE2 GLU A 26 18.268 -4.369 -20.069 1.00 51.11 O ATOM 0 H GLU A 26 15.361 -3.961 -23.810 1.00 52.24 H new ATOM 0 HA GLU A 26 16.600 -1.383 -23.500 1.00 71.33 H new ATOM 0 HB2 GLU A 26 16.095 -1.656 -21.221 1.00 60.31 H new ATOM 0 HB3 GLU A 26 14.791 -2.494 -22.039 1.00 60.31 H new ATOM 0 HG2 GLU A 26 15.285 -4.122 -20.528 1.00 13.50 H new ATOM 0 HG3 GLU A 26 16.461 -4.581 -21.744 1.00 13.50 H new ATOM 431 N GLY A 27 18.486 -3.897 -23.635 1.00 63.23 N ATOM 432 CA GLY A 27 19.851 -4.376 -23.516 1.00 2.52 C ATOM 433 C GLY A 27 20.745 -3.863 -24.628 1.00 13.33 C ATOM 434 O GLY A 27 21.850 -3.385 -24.374 1.00 53.14 O ATOM 0 H GLY A 27 17.895 -4.439 -24.266 1.00 63.23 H new ATOM 0 HA2 GLY A 27 20.259 -4.066 -22.554 1.00 2.52 H new ATOM 0 HA3 GLY A 27 19.852 -5.466 -23.527 1.00 2.52 H new ATOM 438 N ASN A 28 20.266 -3.963 -25.863 1.00 70.45 N ATOM 439 CA ASN A 28 21.031 -3.508 -27.019 1.00 14.22 C ATOM 440 C ASN A 28 21.066 -1.984 -27.081 1.00 40.20 C ATOM 441 O ASN A 28 22.054 -1.392 -27.517 1.00 13.34 O ATOM 442 CB ASN A 28 20.428 -4.068 -28.309 1.00 31.24 C ATOM 443 CG ASN A 28 19.289 -3.215 -28.833 1.00 21.00 C ATOM 444 OD1 ASN A 28 19.419 -2.551 -29.861 1.00 51.42 O ATOM 445 ND2 ASN A 28 18.165 -3.230 -28.126 1.00 50.31 N ATOM 0 H ASN A 28 19.352 -4.355 -26.090 1.00 70.45 H new ATOM 0 HA ASN A 28 22.052 -3.874 -26.915 1.00 14.22 H new ATOM 0 HB2 ASN A 28 21.206 -4.138 -29.070 1.00 31.24 H new ATOM 0 HB3 ASN A 28 20.067 -5.080 -28.128 1.00 31.24 H new ATOM 0 HD21 ASN A 28 17.364 -2.676 -28.429 1.00 50.31 H new ATOM 0 HD22 ASN A 28 18.102 -3.796 -27.280 1.00 50.31 H new ATOM 452 N LYS A 29 19.982 -1.354 -26.642 1.00 13.12 N ATOM 453 CA LYS A 29 19.887 0.101 -26.645 1.00 5.10 C ATOM 454 C LYS A 29 20.689 0.701 -25.494 1.00 64.33 C ATOM 455 O LYS A 29 21.101 1.860 -25.550 1.00 21.32 O ATOM 456 CB LYS A 29 18.424 0.538 -26.543 1.00 44.22 C ATOM 457 CG LYS A 29 17.856 0.438 -25.138 1.00 40.22 C ATOM 458 CD LYS A 29 16.346 0.604 -25.135 1.00 34.14 C ATOM 459 CE LYS A 29 15.882 1.466 -23.971 1.00 3.53 C ATOM 460 NZ LYS A 29 14.397 1.559 -23.906 1.00 5.42 N ATOM 0 H LYS A 29 19.156 -1.829 -26.279 1.00 13.12 H new ATOM 0 HA LYS A 29 20.304 0.465 -27.584 1.00 5.10 H new ATOM 0 HB2 LYS A 29 18.336 1.568 -26.889 1.00 44.22 H new ATOM 0 HB3 LYS A 29 17.823 -0.076 -27.214 1.00 44.22 H new ATOM 0 HG2 LYS A 29 18.118 -0.528 -24.706 1.00 40.22 H new ATOM 0 HG3 LYS A 29 18.308 1.202 -24.506 1.00 40.22 H new ATOM 0 HD2 LYS A 29 16.027 1.056 -26.074 1.00 34.14 H new ATOM 0 HD3 LYS A 29 15.871 -0.375 -25.076 1.00 34.14 H new ATOM 0 HE2 LYS A 29 16.261 1.050 -23.038 1.00 3.53 H new ATOM 0 HE3 LYS A 29 16.304 2.466 -24.069 1.00 3.53 H new ATOM 0 HZ1 LYS A 29 14.121 2.155 -23.099 1.00 5.42 H new ATOM 0 HZ2 LYS A 29 14.037 1.980 -24.786 1.00 5.42 H new ATOM 0 HZ3 LYS A 29 13.994 0.607 -23.787 1.00 5.42 H new ATOM 474 N ASP A 30 20.909 -0.096 -24.454 1.00 14.20 N ATOM 475 CA ASP A 30 21.664 0.356 -23.291 1.00 71.20 C ATOM 476 C ASP A 30 23.159 0.127 -23.492 1.00 13.24 C ATOM 477 O ASP A 30 23.957 0.330 -22.577 1.00 3.51 O ATOM 478 CB ASP A 30 21.188 -0.373 -22.033 1.00 41.41 C ATOM 479 CG ASP A 30 19.941 0.252 -21.440 1.00 34.45 C ATOM 480 OD1 ASP A 30 18.985 0.509 -22.202 1.00 20.42 O ATOM 481 OD2 ASP A 30 19.919 0.482 -20.213 1.00 3.44 O ATOM 0 H ASP A 30 20.575 -1.058 -24.393 1.00 14.20 H new ATOM 0 HA ASP A 30 21.492 1.425 -23.169 1.00 71.20 H new ATOM 0 HB2 ASP A 30 20.988 -1.417 -22.275 1.00 41.41 H new ATOM 0 HB3 ASP A 30 21.984 -0.365 -21.289 1.00 41.41 H new