USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 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 :FLIP amide:sc= -0.379 F(o=-1.5,f=-0.38) USER MOD Single : A 29 LYS NZ :NH3+ -145:sc= -0.0123 (180deg=-0.179) USER MOD ----------------------------------------------------------------- ATOM 309 N PHE A 19 15.325 -11.659 -22.597 1.00 33.34 N ATOM 310 CA PHE A 19 15.492 -10.810 -23.770 1.00 61.34 C ATOM 311 C PHE A 19 14.150 -10.250 -24.232 1.00 2.51 C ATOM 312 O PHE A 19 13.104 -10.862 -24.023 1.00 61.44 O ATOM 313 CB PHE A 19 16.146 -11.598 -24.907 1.00 64.40 C ATOM 314 CG PHE A 19 15.273 -12.687 -25.462 1.00 53.32 C ATOM 315 CD1 PHE A 19 14.339 -12.409 -26.448 1.00 4.21 C ATOM 316 CD2 PHE A 19 15.385 -13.988 -24.999 1.00 1.40 C ATOM 317 CE1 PHE A 19 13.534 -13.408 -26.960 1.00 32.31 C ATOM 318 CE2 PHE A 19 14.582 -14.991 -25.507 1.00 64.45 C ATOM 319 CZ PHE A 19 13.656 -14.701 -26.490 1.00 62.40 C ATOM 0 HA PHE A 19 16.139 -9.977 -23.495 1.00 61.34 H new ATOM 0 HB2 PHE A 19 16.410 -10.910 -25.710 1.00 64.40 H new ATOM 0 HB3 PHE A 19 17.076 -12.037 -24.546 1.00 64.40 H new ATOM 0 HD1 PHE A 19 14.240 -11.400 -26.820 1.00 4.21 H new ATOM 0 HD2 PHE A 19 16.109 -14.221 -24.232 1.00 1.40 H new ATOM 0 HE1 PHE A 19 12.810 -13.178 -27.727 1.00 32.31 H new ATOM 0 HE2 PHE A 19 14.678 -16.001 -25.136 1.00 64.45 H new ATOM 0 HZ PHE A 19 13.029 -15.484 -26.890 1.00 62.40 H new ATOM 329 N GLY A 20 14.189 -9.078 -24.860 1.00 64.43 N ATOM 330 CA GLY A 20 12.971 -8.453 -25.341 1.00 60.41 C ATOM 331 C GLY A 20 12.426 -7.423 -24.372 1.00 25.12 C ATOM 332 O GLY A 20 11.213 -7.276 -24.227 1.00 53.43 O ATOM 0 H GLY A 20 15.043 -8.551 -25.044 1.00 64.43 H new ATOM 0 HA2 GLY A 20 13.166 -7.976 -26.302 1.00 60.41 H new ATOM 0 HA3 GLY A 20 12.216 -9.220 -25.513 1.00 60.41 H new ATOM 336 N LYS A 21 13.326 -6.708 -23.704 1.00 35.55 N ATOM 337 CA LYS A 21 12.930 -5.686 -22.742 1.00 31.42 C ATOM 338 C LYS A 21 14.094 -4.751 -22.432 1.00 24.45 C ATOM 339 O LYS A 21 14.154 -4.154 -21.358 1.00 0.41 O ATOM 340 CB LYS A 21 12.427 -6.338 -21.452 1.00 25.24 C ATOM 341 CG LYS A 21 13.408 -7.330 -20.849 1.00 73.05 C ATOM 342 CD LYS A 21 14.394 -6.644 -19.918 1.00 74.44 C ATOM 343 CE LYS A 21 14.629 -7.461 -18.657 1.00 1.00 C ATOM 344 NZ LYS A 21 15.938 -7.139 -18.024 1.00 62.12 N ATOM 0 H LYS A 21 14.334 -6.818 -23.811 1.00 35.55 H new ATOM 0 HA LYS A 21 12.124 -5.100 -23.183 1.00 31.42 H new ATOM 0 HB2 LYS A 21 12.215 -5.559 -20.720 1.00 25.24 H new ATOM 0 HB3 LYS A 21 11.486 -6.849 -21.656 1.00 25.24 H new ATOM 0 HG2 LYS A 21 12.861 -8.096 -20.300 1.00 73.05 H new ATOM 0 HG3 LYS A 21 13.951 -7.836 -21.647 1.00 73.05 H new ATOM 0 HD2 LYS A 21 15.341 -6.492 -20.436 1.00 74.44 H new ATOM 0 HD3 LYS A 21 14.016 -5.658 -19.649 1.00 74.44 H new ATOM 0 HE2 LYS A 21 13.825 -7.271 -17.946 1.00 1.00 H new ATOM 0 HE3 LYS A 21 14.595 -8.523 -18.900 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 16.061 -7.716 -17.168 1.00 62.12 H new ATOM 0 HZ2 LYS A 21 16.707 -7.344 -18.693 1.00 62.12 H new ATOM 0 HZ3 LYS A 21 15.961 -6.131 -17.768 1.00 62.12 H new ATOM 358 N GLY A 22 15.018 -4.629 -23.380 1.00 2.20 N ATOM 359 CA GLY A 22 16.168 -3.764 -23.189 1.00 14.34 C ATOM 360 C GLY A 22 17.448 -4.542 -22.963 1.00 63.52 C ATOM 361 O GLY A 22 18.542 -3.981 -23.020 1.00 20.22 O ATOM 0 H GLY A 22 14.991 -5.114 -24.277 1.00 2.20 H new ATOM 0 HA2 GLY A 22 16.286 -3.123 -24.063 1.00 14.34 H new ATOM 0 HA3 GLY A 22 15.989 -3.110 -22.336 1.00 14.34 H new ATOM 365 N ALA A 23 17.313 -5.839 -22.705 1.00 71.24 N ATOM 366 CA ALA A 23 18.468 -6.696 -22.471 1.00 25.11 C ATOM 367 C ALA A 23 19.209 -6.987 -23.772 1.00 20.23 C ATOM 368 O ALA A 23 20.363 -6.593 -23.941 1.00 64.41 O ATOM 369 CB ALA A 23 18.036 -7.994 -21.805 1.00 64.34 C ATOM 0 H ALA A 23 16.414 -6.319 -22.653 1.00 71.24 H new ATOM 0 HA ALA A 23 19.151 -6.169 -21.805 1.00 25.11 H new ATOM 0 HB1 ALA A 23 18.909 -8.624 -21.636 1.00 64.34 H new ATOM 0 HB2 ALA A 23 17.559 -7.772 -20.851 1.00 64.34 H new ATOM 0 HB3 ALA A 23 17.330 -8.517 -22.451 1.00 64.34 H new ATOM 375 N ILE A 24 18.538 -7.679 -24.687 1.00 25.13 N ATOM 376 CA ILE A 24 19.134 -8.022 -25.972 1.00 72.12 C ATOM 377 C ILE A 24 19.072 -6.844 -26.938 1.00 61.15 C ATOM 378 O ILE A 24 19.943 -6.682 -27.794 1.00 55.10 O ATOM 379 CB ILE A 24 18.431 -9.234 -26.612 1.00 64.04 C ATOM 380 CG1 ILE A 24 19.282 -9.801 -27.751 1.00 31.21 C ATOM 381 CG2 ILE A 24 17.052 -8.840 -27.120 1.00 4.22 C ATOM 382 CD1 ILE A 24 20.392 -10.713 -27.279 1.00 24.50 C ATOM 0 H ILE A 24 17.582 -8.013 -24.562 1.00 25.13 H new ATOM 0 HA ILE A 24 20.176 -8.276 -25.779 1.00 72.12 H new ATOM 0 HB ILE A 24 18.310 -10.007 -25.853 1.00 64.04 H new ATOM 0 HG12 ILE A 24 18.637 -10.351 -28.436 1.00 31.21 H new ATOM 0 HG13 ILE A 24 19.716 -8.976 -28.315 1.00 31.21 H new ATOM 0 HG21 ILE A 24 16.568 -9.707 -27.569 1.00 4.22 H new ATOM 0 HG22 ILE A 24 16.448 -8.478 -26.288 1.00 4.22 H new ATOM 0 HG23 ILE A 24 17.151 -8.052 -27.867 1.00 4.22 H new ATOM 0 HD11 ILE A 24 20.954 -11.078 -28.139 1.00 24.50 H new ATOM 0 HD12 ILE A 24 21.060 -10.161 -26.617 1.00 24.50 H new ATOM 0 HD13 ILE A 24 19.964 -11.558 -26.740 1.00 24.50 H new ATOM 394 N LYS A 25 18.038 -6.022 -26.795 1.00 61.12 N ATOM 395 CA LYS A 25 17.863 -4.856 -27.653 1.00 13.25 C ATOM 396 C LYS A 25 19.115 -3.985 -27.649 1.00 13.42 C ATOM 397 O LYS A 25 19.625 -3.612 -28.705 1.00 22.23 O ATOM 398 CB LYS A 25 16.656 -4.035 -27.191 1.00 61.14 C ATOM 399 CG LYS A 25 15.363 -4.405 -27.898 1.00 3.30 C ATOM 400 CD LYS A 25 14.332 -3.293 -27.792 1.00 25.31 C ATOM 401 CE LYS A 25 13.280 -3.608 -26.739 1.00 44.44 C ATOM 402 NZ LYS A 25 12.516 -2.394 -26.340 1.00 12.23 N ATOM 0 H LYS A 25 17.308 -6.142 -26.093 1.00 61.12 H new ATOM 0 HA LYS A 25 17.689 -5.207 -28.670 1.00 13.25 H new ATOM 0 HB2 LYS A 25 16.525 -4.170 -26.117 1.00 61.14 H new ATOM 0 HB3 LYS A 25 16.861 -2.977 -27.357 1.00 61.14 H new ATOM 0 HG2 LYS A 25 15.568 -4.614 -28.948 1.00 3.30 H new ATOM 0 HG3 LYS A 25 14.959 -5.320 -27.464 1.00 3.30 H new ATOM 0 HD2 LYS A 25 14.830 -2.356 -27.542 1.00 25.31 H new ATOM 0 HD3 LYS A 25 13.849 -3.149 -28.759 1.00 25.31 H new ATOM 0 HE2 LYS A 25 12.592 -4.360 -27.126 1.00 44.44 H new ATOM 0 HE3 LYS A 25 13.762 -4.039 -25.861 1.00 44.44 H new ATOM 0 HZ1 LYS A 25 11.809 -2.649 -25.621 1.00 12.23 H new ATOM 0 HZ2 LYS A 25 13.169 -1.686 -25.947 1.00 12.23 H new ATOM 0 HZ3 LYS A 25 12.035 -1.997 -27.173 1.00 12.23 H new ATOM 416 N GLU A 26 19.604 -3.665 -26.455 1.00 4.11 N ATOM 417 CA GLU A 26 20.797 -2.838 -26.316 1.00 24.12 C ATOM 418 C GLU A 26 22.036 -3.584 -26.804 1.00 41.41 C ATOM 419 O GLU A 26 23.107 -2.998 -26.956 1.00 2.44 O ATOM 420 CB GLU A 26 20.985 -2.416 -24.857 1.00 51.41 C ATOM 421 CG GLU A 26 21.573 -3.507 -23.978 1.00 54.12 C ATOM 422 CD GLU A 26 21.731 -3.071 -22.534 1.00 71.14 C ATOM 423 OE1 GLU A 26 21.713 -1.849 -22.278 1.00 24.34 O ATOM 424 OE2 GLU A 26 21.872 -3.953 -21.661 1.00 41.13 O ATOM 0 H GLU A 26 19.193 -3.965 -25.571 1.00 4.11 H new ATOM 0 HA GLU A 26 20.664 -1.948 -26.930 1.00 24.12 H new ATOM 0 HB2 GLU A 26 21.636 -1.542 -24.821 1.00 51.41 H new ATOM 0 HB3 GLU A 26 20.021 -2.112 -24.449 1.00 51.41 H new ATOM 0 HG2 GLU A 26 20.931 -4.387 -24.020 1.00 54.12 H new ATOM 0 HG3 GLU A 26 22.545 -3.802 -24.373 1.00 54.12 H new ATOM 431 N GLY A 27 21.881 -4.881 -27.048 1.00 72.43 N ATOM 432 CA GLY A 27 22.994 -5.687 -27.516 1.00 11.41 C ATOM 433 C GLY A 27 23.284 -5.475 -28.989 1.00 20.24 C ATOM 434 O GLY A 27 24.434 -5.549 -29.418 1.00 64.11 O ATOM 0 H GLY A 27 21.004 -5.389 -26.930 1.00 72.43 H new ATOM 0 HA2 GLY A 27 23.884 -5.445 -26.935 1.00 11.41 H new ATOM 0 HA3 GLY A 27 22.775 -6.740 -27.340 1.00 11.41 H new ATOM 438 N ASN A 28 22.237 -5.213 -29.765 1.00 4.24 N ATOM 439 CA ASN A 28 22.385 -4.992 -31.199 1.00 23.43 C ATOM 440 C ASN A 28 22.804 -3.554 -31.488 1.00 20.04 C ATOM 441 O ASN A 28 23.695 -3.306 -32.300 1.00 24.11 O ATOM 442 CB ASN A 28 21.075 -5.309 -31.922 1.00 70.13 C ATOM 443 CG ASN A 28 20.227 -6.316 -31.169 1.00 43.10 C ATOM 444 OD1 ASN A 28 19.339 -5.820 -30.316 1.00 12.14 O flip ATOM 445 ND2 ASN A 28 20.370 -7.525 -31.353 1.00 33.23 N flip ATOM 0 H ASN A 28 21.277 -5.149 -29.425 1.00 4.24 H new ATOM 0 HA ASN A 28 23.165 -5.659 -31.566 1.00 23.43 H new ATOM 0 HB2 ASN A 28 20.506 -4.389 -32.058 1.00 70.13 H new ATOM 0 HB3 ASN A 28 21.297 -5.696 -32.916 1.00 70.13 H new ATOM 0 HD21 ASN A 28 21.066 -7.861 -32.019 1.00 33.23 H new ATOM 0 HD22 ASN A 28 19.793 -8.191 -30.839 1.00 33.23 H new ATOM 452 N LYS A 29 22.155 -2.609 -30.816 1.00 41.44 N ATOM 453 CA LYS A 29 22.460 -1.194 -30.998 1.00 71.41 C ATOM 454 C LYS A 29 23.716 -0.805 -30.225 1.00 51.22 C ATOM 455 O LYS A 29 24.168 0.338 -30.293 1.00 44.21 O ATOM 456 CB LYS A 29 21.280 -0.334 -30.541 1.00 35.31 C ATOM 457 CG LYS A 29 20.841 -0.613 -29.114 1.00 1.54 C ATOM 458 CD LYS A 29 19.334 -0.777 -29.015 1.00 54.52 C ATOM 459 CE LYS A 29 18.606 0.479 -29.470 1.00 14.35 C ATOM 460 NZ LYS A 29 17.839 0.252 -30.726 1.00 42.20 N ATOM 0 H LYS A 29 21.414 -2.797 -30.140 1.00 41.44 H new ATOM 0 HA LYS A 29 22.639 -1.020 -32.059 1.00 71.41 H new ATOM 0 HB2 LYS A 29 21.552 0.718 -30.630 1.00 35.31 H new ATOM 0 HB3 LYS A 29 20.437 -0.503 -31.211 1.00 35.31 H new ATOM 0 HG2 LYS A 29 21.331 -1.517 -28.752 1.00 1.54 H new ATOM 0 HG3 LYS A 29 21.162 0.204 -28.468 1.00 1.54 H new ATOM 0 HD2 LYS A 29 19.018 -1.623 -29.625 1.00 54.52 H new ATOM 0 HD3 LYS A 29 19.059 -1.006 -27.985 1.00 54.52 H new ATOM 0 HE2 LYS A 29 17.927 0.809 -28.684 1.00 14.35 H new ATOM 0 HE3 LYS A 29 19.328 1.281 -29.625 1.00 14.35 H new ATOM 0 HZ1 LYS A 29 17.862 1.114 -31.307 1.00 42.20 H new ATOM 0 HZ2 LYS A 29 18.266 -0.535 -31.256 1.00 42.20 H new ATOM 0 HZ3 LYS A 29 16.853 0.018 -30.493 1.00 42.20 H new ATOM 474 N ASP A 30 24.275 -1.762 -29.493 1.00 13.34 N ATOM 475 CA ASP A 30 25.480 -1.519 -28.709 1.00 24.01 C ATOM 476 C ASP A 30 26.648 -1.136 -29.613 1.00 22.52 C ATOM 477 O ASP A 30 27.650 -0.588 -29.153 1.00 20.22 O ATOM 478 CB ASP A 30 25.839 -2.759 -27.888 1.00 42.14 C ATOM 479 CG ASP A 30 25.845 -2.485 -26.397 1.00 43.34 C ATOM 480 OD1 ASP A 30 26.188 -1.350 -26.004 1.00 0.21 O ATOM 481 OD2 ASP A 30 25.507 -3.405 -25.624 1.00 53.50 O ATOM 0 H ASP A 30 23.913 -2.713 -29.426 1.00 13.34 H new ATOM 0 HA ASP A 30 25.282 -0.689 -28.031 1.00 24.01 H new ATOM 0 HB2 ASP A 30 25.126 -3.554 -28.105 1.00 42.14 H new ATOM 0 HB3 ASP A 30 26.821 -3.120 -28.192 1.00 42.14 H new