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= -0.795 X(o=-0.8,f=-0.64) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N PHE A 19 14.587 -5.988 -21.597 1.00 43.34 N ATOM 310 CA PHE A 19 15.922 -6.208 -22.143 1.00 33.13 C ATOM 311 C PHE A 19 16.264 -7.695 -22.159 1.00 51.00 C ATOM 312 O PHE A 19 15.709 -8.479 -21.391 1.00 74.51 O ATOM 313 CB PHE A 19 16.963 -5.442 -21.324 1.00 22.41 C ATOM 314 CG PHE A 19 17.229 -6.048 -19.975 1.00 71.14 C ATOM 315 CD1 PHE A 19 16.483 -5.667 -18.871 1.00 63.43 C ATOM 316 CD2 PHE A 19 18.224 -6.998 -19.812 1.00 32.41 C ATOM 317 CE1 PHE A 19 16.726 -6.223 -17.629 1.00 44.42 C ATOM 318 CE2 PHE A 19 18.471 -7.557 -18.572 1.00 61.52 C ATOM 319 CZ PHE A 19 17.721 -7.170 -17.480 1.00 14.43 C ATOM 0 HA PHE A 19 15.934 -5.839 -23.169 1.00 33.13 H new ATOM 0 HB2 PHE A 19 17.896 -5.401 -21.885 1.00 22.41 H new ATOM 0 HB3 PHE A 19 16.625 -4.414 -21.192 1.00 22.41 H new ATOM 0 HD1 PHE A 19 15.703 -4.928 -18.982 1.00 63.43 H new ATOM 0 HD2 PHE A 19 18.813 -7.305 -20.663 1.00 32.41 H new ATOM 0 HE1 PHE A 19 16.139 -5.917 -16.776 1.00 44.42 H new ATOM 0 HE2 PHE A 19 19.250 -8.296 -18.458 1.00 61.52 H new ATOM 0 HZ PHE A 19 17.912 -7.607 -16.511 1.00 14.43 H new ATOM 329 N GLY A 20 17.183 -8.075 -23.042 1.00 31.24 N ATOM 330 CA GLY A 20 17.583 -9.466 -23.143 1.00 24.31 C ATOM 331 C GLY A 20 16.903 -10.183 -24.292 1.00 62.32 C ATOM 332 O GLY A 20 16.323 -11.254 -24.110 1.00 65.22 O ATOM 0 H GLY A 20 17.657 -7.444 -23.689 1.00 31.24 H new ATOM 0 HA2 GLY A 20 18.664 -9.521 -23.273 1.00 24.31 H new ATOM 0 HA3 GLY A 20 17.348 -9.977 -22.210 1.00 24.31 H new ATOM 336 N LYS A 21 16.972 -9.592 -25.480 1.00 14.31 N ATOM 337 CA LYS A 21 16.357 -10.180 -26.665 1.00 4.55 C ATOM 338 C LYS A 21 16.649 -9.338 -27.903 1.00 30.11 C ATOM 339 O LYS A 21 16.828 -9.869 -28.998 1.00 70.21 O ATOM 340 CB LYS A 21 14.845 -10.311 -26.468 1.00 43.34 C ATOM 341 CG LYS A 21 14.163 -9.002 -26.111 1.00 55.23 C ATOM 342 CD LYS A 21 13.685 -8.265 -27.352 1.00 32.54 C ATOM 343 CE LYS A 21 12.168 -8.155 -27.385 1.00 22.12 C ATOM 344 NZ LYS A 21 11.667 -7.117 -26.442 1.00 51.12 N ATOM 0 H LYS A 21 17.448 -8.706 -25.648 1.00 14.31 H new ATOM 0 HA LYS A 21 16.785 -11.172 -26.813 1.00 4.55 H new ATOM 0 HB2 LYS A 21 14.401 -10.705 -27.382 1.00 43.34 H new ATOM 0 HB3 LYS A 21 14.651 -11.039 -25.680 1.00 43.34 H new ATOM 0 HG2 LYS A 21 13.315 -9.200 -25.455 1.00 55.23 H new ATOM 0 HG3 LYS A 21 14.855 -8.370 -25.555 1.00 55.23 H new ATOM 0 HD2 LYS A 21 14.124 -7.268 -27.376 1.00 32.54 H new ATOM 0 HD3 LYS A 21 14.033 -8.787 -28.243 1.00 32.54 H new ATOM 0 HE2 LYS A 21 11.843 -7.913 -28.397 1.00 22.12 H new ATOM 0 HE3 LYS A 21 11.728 -9.119 -27.131 1.00 22.12 H new ATOM 0 HZ1 LYS A 21 10.629 -7.073 -26.494 1.00 51.12 H new ATOM 0 HZ2 LYS A 21 11.955 -7.360 -25.473 1.00 51.12 H new ATOM 0 HZ3 LYS A 21 12.066 -6.192 -26.700 1.00 51.12 H new ATOM 358 N GLY A 22 16.697 -8.022 -27.721 1.00 14.20 N ATOM 359 CA GLY A 22 16.968 -7.129 -28.832 1.00 43.31 C ATOM 360 C GLY A 22 17.068 -5.679 -28.400 1.00 23.21 C ATOM 361 O GLY A 22 17.840 -4.907 -28.968 1.00 54.12 O ATOM 0 H GLY A 22 16.553 -7.558 -26.824 1.00 14.20 H new ATOM 0 HA2 GLY A 22 17.899 -7.426 -29.314 1.00 43.31 H new ATOM 0 HA3 GLY A 22 16.178 -7.230 -29.576 1.00 43.31 H new ATOM 365 N ALA A 23 16.285 -5.309 -27.392 1.00 40.53 N ATOM 366 CA ALA A 23 16.289 -3.942 -26.884 1.00 60.33 C ATOM 367 C ALA A 23 17.696 -3.509 -26.485 1.00 74.04 C ATOM 368 O ALA A 23 18.258 -2.582 -27.069 1.00 3.14 O ATOM 369 CB ALA A 23 15.340 -3.816 -25.701 1.00 64.34 C ATOM 0 H ALA A 23 15.640 -5.936 -26.911 1.00 40.53 H new ATOM 0 HA ALA A 23 15.947 -3.283 -27.682 1.00 60.33 H new ATOM 0 HB1 ALA A 23 15.353 -2.791 -25.332 1.00 64.34 H new ATOM 0 HB2 ALA A 23 14.329 -4.076 -26.016 1.00 64.34 H new ATOM 0 HB3 ALA A 23 15.657 -4.492 -24.907 1.00 64.34 H new ATOM 375 N ILE A 24 18.257 -4.185 -25.489 1.00 4.43 N ATOM 376 CA ILE A 24 19.598 -3.869 -25.013 1.00 4.12 C ATOM 377 C ILE A 24 20.659 -4.355 -25.995 1.00 52.21 C ATOM 378 O ILE A 24 21.731 -3.761 -26.113 1.00 53.43 O ATOM 379 CB ILE A 24 19.868 -4.496 -23.632 1.00 40.31 C ATOM 380 CG1 ILE A 24 21.177 -3.958 -23.051 1.00 22.24 C ATOM 381 CG2 ILE A 24 19.913 -6.013 -23.739 1.00 11.32 C ATOM 382 CD1 ILE A 24 21.160 -2.466 -22.800 1.00 73.43 C ATOM 0 H ILE A 24 17.804 -4.955 -24.996 1.00 4.43 H new ATOM 0 HA ILE A 24 19.655 -2.784 -24.928 1.00 4.12 H new ATOM 0 HB ILE A 24 19.055 -4.223 -22.960 1.00 40.31 H new ATOM 0 HG12 ILE A 24 21.388 -4.473 -22.114 1.00 22.24 H new ATOM 0 HG13 ILE A 24 21.992 -4.194 -23.735 1.00 22.24 H new ATOM 0 HG21 ILE A 24 20.105 -6.442 -22.755 1.00 11.32 H new ATOM 0 HG22 ILE A 24 18.958 -6.380 -24.115 1.00 11.32 H new ATOM 0 HG23 ILE A 24 20.709 -6.306 -24.424 1.00 11.32 H new ATOM 0 HD11 ILE A 24 22.120 -2.155 -22.388 1.00 73.43 H new ATOM 0 HD12 ILE A 24 20.981 -1.941 -23.738 1.00 73.43 H new ATOM 0 HD13 ILE A 24 20.367 -2.225 -22.092 1.00 73.43 H new ATOM 394 N LYS A 25 20.352 -5.439 -26.700 1.00 1.50 N ATOM 395 CA LYS A 25 21.276 -6.004 -27.675 1.00 64.25 C ATOM 396 C LYS A 25 21.574 -5.003 -28.787 1.00 63.11 C ATOM 397 O LYS A 25 22.734 -4.733 -29.096 1.00 62.14 O ATOM 398 CB LYS A 25 20.697 -7.288 -28.273 1.00 73.30 C ATOM 399 CG LYS A 25 21.381 -8.552 -27.780 1.00 40.50 C ATOM 400 CD LYS A 25 21.473 -9.600 -28.876 1.00 32.00 C ATOM 401 CE LYS A 25 20.094 -10.044 -29.340 1.00 12.33 C ATOM 402 NZ LYS A 25 20.083 -11.472 -29.761 1.00 21.15 N ATOM 0 H LYS A 25 19.470 -5.944 -26.614 1.00 1.50 H new ATOM 0 HA LYS A 25 22.208 -6.238 -27.161 1.00 64.25 H new ATOM 0 HB2 LYS A 25 19.635 -7.343 -28.034 1.00 73.30 H new ATOM 0 HB3 LYS A 25 20.778 -7.241 -29.359 1.00 73.30 H new ATOM 0 HG2 LYS A 25 22.382 -8.309 -27.422 1.00 40.50 H new ATOM 0 HG3 LYS A 25 20.829 -8.958 -26.932 1.00 40.50 H new ATOM 0 HD2 LYS A 25 22.030 -9.196 -29.721 1.00 32.00 H new ATOM 0 HD3 LYS A 25 22.030 -10.463 -28.510 1.00 32.00 H new ATOM 0 HE2 LYS A 25 19.375 -9.898 -28.534 1.00 12.33 H new ATOM 0 HE3 LYS A 25 19.772 -9.418 -30.172 1.00 12.33 H new ATOM 0 HZ1 LYS A 25 19.126 -11.735 -30.070 1.00 21.15 H new ATOM 0 HZ2 LYS A 25 20.750 -11.607 -30.547 1.00 21.15 H new ATOM 0 HZ3 LYS A 25 20.366 -12.072 -28.960 1.00 21.15 H new ATOM 416 N GLU A 26 20.519 -4.455 -29.382 1.00 64.34 N ATOM 417 CA GLU A 26 20.670 -3.483 -30.459 1.00 72.40 C ATOM 418 C GLU A 26 21.101 -2.126 -29.911 1.00 20.35 C ATOM 419 O GLU A 26 21.392 -1.202 -30.669 1.00 30.14 O ATOM 420 CB GLU A 26 19.358 -3.339 -31.233 1.00 72.41 C ATOM 421 CG GLU A 26 18.314 -2.503 -30.512 1.00 23.10 C ATOM 422 CD GLU A 26 18.229 -1.087 -31.048 1.00 23.11 C ATOM 423 OE1 GLU A 26 18.121 -0.924 -32.281 1.00 63.31 O ATOM 424 OE2 GLU A 26 18.271 -0.142 -30.233 1.00 13.41 O ATOM 0 H GLU A 26 19.552 -4.667 -29.137 1.00 64.34 H new ATOM 0 HA GLU A 26 21.445 -3.845 -31.135 1.00 72.40 H new ATOM 0 HB2 GLU A 26 19.566 -2.888 -32.203 1.00 72.41 H new ATOM 0 HB3 GLU A 26 18.948 -4.331 -31.424 1.00 72.41 H new ATOM 0 HG2 GLU A 26 17.340 -2.983 -30.608 1.00 23.10 H new ATOM 0 HG3 GLU A 26 18.550 -2.471 -29.448 1.00 23.10 H new ATOM 431 N GLY A 27 21.139 -2.015 -28.586 1.00 51.51 N ATOM 432 CA GLY A 27 21.534 -0.768 -27.958 1.00 5.42 C ATOM 433 C GLY A 27 23.022 -0.710 -27.670 1.00 15.24 C ATOM 434 O GLY A 27 23.666 0.312 -27.900 1.00 52.42 O ATOM 0 H GLY A 27 20.903 -2.766 -27.937 1.00 51.51 H new ATOM 0 HA2 GLY A 27 21.260 0.064 -28.606 1.00 5.42 H new ATOM 0 HA3 GLY A 27 20.982 -0.643 -27.027 1.00 5.42 H new ATOM 438 N ASN A 28 23.568 -1.810 -27.162 1.00 75.21 N ATOM 439 CA ASN A 28 24.988 -1.880 -26.840 1.00 1.34 C ATOM 440 C ASN A 28 25.820 -2.122 -28.095 1.00 71.24 C ATOM 441 O ASN A 28 26.931 -1.609 -28.226 1.00 43.15 O ATOM 442 CB ASN A 28 25.247 -2.991 -25.820 1.00 42.03 C ATOM 443 CG ASN A 28 25.380 -4.354 -26.472 1.00 45.21 C ATOM 444 OD1 ASN A 28 26.487 -4.860 -26.657 1.00 63.12 O ATOM 445 ND2 ASN A 28 24.249 -4.954 -26.824 1.00 25.33 N ATOM 0 H ASN A 28 23.048 -2.665 -26.965 1.00 75.21 H new ATOM 0 HA ASN A 28 25.284 -0.924 -26.409 1.00 1.34 H new ATOM 0 HB2 ASN A 28 26.158 -2.766 -25.265 1.00 42.03 H new ATOM 0 HB3 ASN A 28 24.431 -3.015 -25.097 1.00 42.03 H new ATOM 0 HD21 ASN A 28 24.275 -5.872 -27.267 1.00 25.33 H new ATOM 0 HD22 ASN A 28 23.354 -4.497 -26.651 1.00 25.33 H new ATOM 452 N LYS A 29 25.274 -2.908 -29.018 1.00 13.45 N ATOM 453 CA LYS A 29 25.963 -3.218 -30.265 1.00 13.24 C ATOM 454 C LYS A 29 25.878 -2.047 -31.239 1.00 31.13 C ATOM 455 O LYS A 29 26.713 -1.910 -32.133 1.00 52.10 O ATOM 456 CB LYS A 29 25.363 -4.472 -30.904 1.00 53.13 C ATOM 457 CG LYS A 29 24.044 -4.221 -31.615 1.00 10.21 C ATOM 458 CD LYS A 29 23.283 -5.514 -31.851 1.00 34.41 C ATOM 459 CE LYS A 29 23.991 -6.401 -32.864 1.00 33.12 C ATOM 460 NZ LYS A 29 24.275 -7.755 -32.313 1.00 10.03 N ATOM 0 H LYS A 29 24.356 -3.342 -28.925 1.00 13.45 H new ATOM 0 HA LYS A 29 27.013 -3.401 -30.036 1.00 13.24 H new ATOM 0 HB2 LYS A 29 26.078 -4.884 -31.617 1.00 53.13 H new ATOM 0 HB3 LYS A 29 25.212 -5.226 -30.132 1.00 53.13 H new ATOM 0 HG2 LYS A 29 23.433 -3.541 -31.021 1.00 10.21 H new ATOM 0 HG3 LYS A 29 24.232 -3.729 -32.569 1.00 10.21 H new ATOM 0 HD2 LYS A 29 23.175 -6.051 -30.909 1.00 34.41 H new ATOM 0 HD3 LYS A 29 22.278 -5.286 -32.205 1.00 34.41 H new ATOM 0 HE2 LYS A 29 23.375 -6.495 -33.758 1.00 33.12 H new ATOM 0 HE3 LYS A 29 24.925 -5.930 -33.169 1.00 33.12 H new ATOM 0 HZ1 LYS A 29 24.758 -8.329 -33.034 1.00 10.03 H new ATOM 0 HZ2 LYS A 29 24.884 -7.668 -31.475 1.00 10.03 H new ATOM 0 HZ3 LYS A 29 23.382 -8.215 -32.045 1.00 10.03 H new ATOM 474 N ASP A 30 24.866 -1.206 -31.059 1.00 10.45 N ATOM 475 CA ASP A 30 24.674 -0.045 -31.920 1.00 40.12 C ATOM 476 C ASP A 30 25.911 0.847 -31.914 1.00 3.45 C ATOM 477 O ASP A 30 26.177 1.567 -32.877 1.00 15.14 O ATOM 478 CB ASP A 30 23.451 0.755 -31.469 1.00 73.15 C ATOM 479 CG ASP A 30 22.325 0.713 -32.485 1.00 25.04 C ATOM 480 OD1 ASP A 30 22.166 -0.332 -33.150 1.00 14.43 O ATOM 481 OD2 ASP A 30 21.605 1.725 -32.615 1.00 1.15 O ATOM 0 H ASP A 30 24.166 -1.306 -30.324 1.00 10.45 H new ATOM 0 HA ASP A 30 24.510 -0.401 -32.937 1.00 40.12 H new ATOM 0 HB2 ASP A 30 23.093 0.361 -30.518 1.00 73.15 H new ATOM 0 HB3 ASP A 30 23.742 1.791 -31.296 1.00 73.15 H new