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= -0.751 X(o=-0.75,f=-0.53) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N PHE A 19 12.994 -10.284 -21.511 1.00 52.41 N ATOM 310 CA PHE A 19 13.281 -9.166 -22.402 1.00 43.41 C ATOM 311 C PHE A 19 12.056 -8.270 -22.564 1.00 63.44 C ATOM 312 O PHE A 19 10.923 -8.710 -22.376 1.00 30.40 O ATOM 313 CB PHE A 19 13.736 -9.680 -23.770 1.00 0.33 C ATOM 314 CG PHE A 19 12.623 -10.267 -24.590 1.00 1.03 C ATOM 315 CD1 PHE A 19 11.859 -9.464 -25.421 1.00 0.11 C ATOM 316 CD2 PHE A 19 12.341 -11.622 -24.529 1.00 34.13 C ATOM 317 CE1 PHE A 19 10.834 -10.001 -26.177 1.00 63.22 C ATOM 318 CE2 PHE A 19 11.318 -12.165 -25.283 1.00 34.02 C ATOM 319 CZ PHE A 19 10.563 -11.354 -26.107 1.00 53.51 C ATOM 0 HA PHE A 19 14.083 -8.577 -21.958 1.00 43.41 H new ATOM 0 HB2 PHE A 19 14.191 -8.859 -24.324 1.00 0.33 H new ATOM 0 HB3 PHE A 19 14.509 -10.435 -23.627 1.00 0.33 H new ATOM 0 HD1 PHE A 19 12.067 -8.406 -25.479 1.00 0.11 H new ATOM 0 HD2 PHE A 19 12.927 -12.261 -23.885 1.00 34.13 H new ATOM 0 HE1 PHE A 19 10.246 -9.364 -26.821 1.00 63.22 H new ATOM 0 HE2 PHE A 19 11.109 -13.223 -25.228 1.00 34.02 H new ATOM 0 HZ PHE A 19 9.762 -11.777 -26.696 1.00 53.51 H new ATOM 329 N GLY A 20 12.294 -7.010 -22.915 1.00 51.00 N ATOM 330 CA GLY A 20 11.201 -6.072 -23.096 1.00 45.12 C ATOM 331 C GLY A 20 11.021 -5.155 -21.903 1.00 0.31 C ATOM 332 O GLY A 20 9.914 -5.008 -21.385 1.00 10.15 O ATOM 0 H GLY A 20 13.223 -6.622 -23.077 1.00 51.00 H new ATOM 0 HA2 GLY A 20 11.385 -5.472 -23.987 1.00 45.12 H new ATOM 0 HA3 GLY A 20 10.277 -6.624 -23.269 1.00 45.12 H new ATOM 336 N LYS A 21 12.112 -4.536 -21.464 1.00 30.33 N ATOM 337 CA LYS A 21 12.071 -3.629 -20.323 1.00 52.54 C ATOM 338 C LYS A 21 13.438 -2.998 -20.080 1.00 64.31 C ATOM 339 O LYS A 21 13.536 -1.837 -19.687 1.00 2.23 O ATOM 340 CB LYS A 21 11.610 -4.374 -19.069 1.00 3.44 C ATOM 341 CG LYS A 21 12.455 -5.593 -18.741 1.00 13.12 C ATOM 342 CD LYS A 21 13.600 -5.243 -17.805 1.00 51.05 C ATOM 343 CE LYS A 21 13.482 -5.980 -16.480 1.00 11.50 C ATOM 344 NZ LYS A 21 14.809 -6.425 -15.973 1.00 3.02 N ATOM 0 H LYS A 21 13.036 -4.646 -21.882 1.00 30.33 H new ATOM 0 HA LYS A 21 11.359 -2.835 -20.548 1.00 52.54 H new ATOM 0 HB2 LYS A 21 11.631 -3.689 -18.221 1.00 3.44 H new ATOM 0 HB3 LYS A 21 10.574 -4.685 -19.202 1.00 3.44 H new ATOM 0 HG2 LYS A 21 11.829 -6.358 -18.281 1.00 13.12 H new ATOM 0 HG3 LYS A 21 12.854 -6.019 -19.662 1.00 13.12 H new ATOM 0 HD2 LYS A 21 14.549 -5.494 -18.279 1.00 51.05 H new ATOM 0 HD3 LYS A 21 13.609 -4.168 -17.625 1.00 51.05 H new ATOM 0 HE2 LYS A 21 13.011 -5.329 -15.743 1.00 11.50 H new ATOM 0 HE3 LYS A 21 12.831 -6.846 -16.603 1.00 11.50 H new ATOM 0 HZ1 LYS A 21 14.686 -6.923 -15.068 1.00 3.02 H new ATOM 0 HZ2 LYS A 21 15.248 -7.066 -16.664 1.00 3.02 H new ATOM 0 HZ3 LYS A 21 15.422 -5.597 -15.831 1.00 3.02 H new ATOM 358 N GLY A 22 14.493 -3.772 -20.318 1.00 71.54 N ATOM 359 CA GLY A 22 15.841 -3.272 -20.121 1.00 14.32 C ATOM 360 C GLY A 22 16.898 -4.285 -20.511 1.00 5.21 C ATOM 361 O GLY A 22 17.972 -3.919 -20.988 1.00 1.51 O ATOM 0 H GLY A 22 14.438 -4.737 -20.644 1.00 71.54 H new ATOM 0 HA2 GLY A 22 15.978 -2.364 -20.709 1.00 14.32 H new ATOM 0 HA3 GLY A 22 15.974 -2.997 -19.075 1.00 14.32 H new ATOM 365 N ALA A 23 16.596 -5.563 -20.306 1.00 51.43 N ATOM 366 CA ALA A 23 17.529 -6.631 -20.640 1.00 71.53 C ATOM 367 C ALA A 23 17.977 -6.535 -22.095 1.00 15.11 C ATOM 368 O ALA A 23 19.156 -6.326 -22.378 1.00 44.33 O ATOM 369 CB ALA A 23 16.896 -7.988 -20.370 1.00 32.31 C ATOM 0 H ALA A 23 15.712 -5.883 -19.910 1.00 51.43 H new ATOM 0 HA ALA A 23 18.410 -6.520 -20.008 1.00 71.53 H new ATOM 0 HB1 ALA A 23 17.604 -8.777 -20.624 1.00 32.31 H new ATOM 0 HB2 ALA A 23 16.632 -8.063 -19.315 1.00 32.31 H new ATOM 0 HB3 ALA A 23 15.998 -8.098 -20.977 1.00 32.31 H new ATOM 375 N ILE A 24 17.028 -6.689 -23.012 1.00 71.14 N ATOM 376 CA ILE A 24 17.326 -6.619 -24.438 1.00 14.35 C ATOM 377 C ILE A 24 17.534 -5.176 -24.885 1.00 3.11 C ATOM 378 O ILE A 24 18.282 -4.908 -25.826 1.00 1.45 O ATOM 379 CB ILE A 24 16.200 -7.248 -25.280 1.00 12.34 C ATOM 380 CG1 ILE A 24 16.647 -7.402 -26.735 1.00 30.03 C ATOM 381 CG2 ILE A 24 14.939 -6.401 -25.194 1.00 75.23 C ATOM 382 CD1 ILE A 24 17.770 -8.399 -26.919 1.00 52.32 C ATOM 0 H ILE A 24 16.047 -6.863 -22.794 1.00 71.14 H new ATOM 0 HA ILE A 24 18.245 -7.183 -24.597 1.00 14.35 H new ATOM 0 HB ILE A 24 15.977 -8.238 -24.882 1.00 12.34 H new ATOM 0 HG12 ILE A 24 15.794 -7.712 -27.338 1.00 30.03 H new ATOM 0 HG13 ILE A 24 16.968 -6.431 -27.113 1.00 30.03 H new ATOM 0 HG21 ILE A 24 14.152 -6.858 -25.794 1.00 75.23 H new ATOM 0 HG22 ILE A 24 14.613 -6.338 -24.156 1.00 75.23 H new ATOM 0 HG23 ILE A 24 15.147 -5.399 -25.571 1.00 75.23 H new ATOM 0 HD11 ILE A 24 18.036 -8.457 -27.975 1.00 52.32 H new ATOM 0 HD12 ILE A 24 18.638 -8.079 -26.343 1.00 52.32 H new ATOM 0 HD13 ILE A 24 17.446 -9.380 -26.572 1.00 52.32 H new ATOM 394 N LYS A 25 16.870 -4.249 -24.203 1.00 74.04 N ATOM 395 CA LYS A 25 16.984 -2.832 -24.527 1.00 55.12 C ATOM 396 C LYS A 25 18.419 -2.347 -24.352 1.00 62.40 C ATOM 397 O LYS A 25 18.990 -1.732 -25.252 1.00 14.32 O ATOM 398 CB LYS A 25 16.045 -2.009 -23.643 1.00 13.55 C ATOM 399 CG LYS A 25 14.827 -1.477 -24.378 1.00 12.51 C ATOM 400 CD LYS A 25 14.166 -0.342 -23.614 1.00 13.42 C ATOM 401 CE LYS A 25 13.133 -0.862 -22.626 1.00 31.10 C ATOM 402 NZ LYS A 25 11.742 -0.606 -23.091 1.00 53.24 N ATOM 0 H LYS A 25 16.247 -4.454 -23.422 1.00 74.04 H new ATOM 0 HA LYS A 25 16.700 -2.700 -25.571 1.00 55.12 H new ATOM 0 HB2 LYS A 25 15.714 -2.625 -22.807 1.00 13.55 H new ATOM 0 HB3 LYS A 25 16.599 -1.171 -23.221 1.00 13.55 H new ATOM 0 HG2 LYS A 25 15.122 -1.127 -25.367 1.00 12.51 H new ATOM 0 HG3 LYS A 25 14.109 -2.284 -24.526 1.00 12.51 H new ATOM 0 HD2 LYS A 25 14.925 0.230 -23.081 1.00 13.42 H new ATOM 0 HD3 LYS A 25 13.688 0.341 -24.316 1.00 13.42 H new ATOM 0 HE2 LYS A 25 13.276 -1.933 -22.481 1.00 31.10 H new ATOM 0 HE3 LYS A 25 13.285 -0.386 -21.657 1.00 31.10 H new ATOM 0 HZ1 LYS A 25 11.068 -0.975 -22.390 1.00 53.24 H new ATOM 0 HZ2 LYS A 25 11.597 0.417 -23.205 1.00 53.24 H new ATOM 0 HZ3 LYS A 25 11.588 -1.081 -24.003 1.00 53.24 H new ATOM 416 N GLU A 26 18.997 -2.631 -23.189 1.00 21.11 N ATOM 417 CA GLU A 26 20.367 -2.224 -22.898 1.00 32.12 C ATOM 418 C GLU A 26 21.366 -3.116 -23.628 1.00 64.32 C ATOM 419 O GLU A 26 22.572 -2.872 -23.596 1.00 32.50 O ATOM 420 CB GLU A 26 20.628 -2.274 -21.391 1.00 71.10 C ATOM 421 CG GLU A 26 20.855 -3.679 -20.859 1.00 32.11 C ATOM 422 CD GLU A 26 22.326 -4.030 -20.746 1.00 13.31 C ATOM 423 OE1 GLU A 26 23.121 -3.139 -20.381 1.00 10.43 O ATOM 424 OE2 GLU A 26 22.682 -5.194 -21.023 1.00 33.02 O ATOM 0 H GLU A 26 18.539 -3.141 -22.434 1.00 21.11 H new ATOM 0 HA GLU A 26 20.497 -1.200 -23.248 1.00 32.12 H new ATOM 0 HB2 GLU A 26 21.500 -1.662 -21.161 1.00 71.10 H new ATOM 0 HB3 GLU A 26 19.781 -1.829 -20.869 1.00 71.10 H new ATOM 0 HG2 GLU A 26 20.387 -3.772 -19.879 1.00 32.11 H new ATOM 0 HG3 GLU A 26 20.364 -4.396 -21.517 1.00 32.11 H new ATOM 431 N GLY A 27 20.855 -4.152 -24.286 1.00 64.45 N ATOM 432 CA GLY A 27 21.716 -5.066 -25.015 1.00 20.11 C ATOM 433 C GLY A 27 21.828 -4.710 -26.484 1.00 75.52 C ATOM 434 O GLY A 27 22.926 -4.663 -27.036 1.00 72.25 O ATOM 0 H GLY A 27 19.861 -4.375 -24.327 1.00 64.45 H new ATOM 0 HA2 GLY A 27 22.709 -5.060 -24.566 1.00 20.11 H new ATOM 0 HA3 GLY A 27 21.328 -6.080 -24.919 1.00 20.11 H new ATOM 438 N ASN A 28 20.687 -4.461 -27.119 1.00 71.24 N ATOM 439 CA ASN A 28 20.661 -4.110 -28.535 1.00 21.33 C ATOM 440 C ASN A 28 21.195 -2.698 -28.755 1.00 24.30 C ATOM 441 O ASN A 28 21.833 -2.415 -29.769 1.00 52.34 O ATOM 442 CB ASN A 28 19.237 -4.220 -29.083 1.00 31.02 C ATOM 443 CG ASN A 28 18.431 -2.956 -28.855 1.00 13.02 C ATOM 444 OD1 ASN A 28 18.162 -2.201 -29.789 1.00 45.52 O ATOM 445 ND2 ASN A 28 18.040 -2.720 -27.608 1.00 24.34 N ATOM 0 H ASN A 28 19.769 -4.496 -26.676 1.00 71.24 H new ATOM 0 HA ASN A 28 21.304 -4.810 -29.069 1.00 21.33 H new ATOM 0 HB2 ASN A 28 19.277 -4.434 -30.151 1.00 31.02 H new ATOM 0 HB3 ASN A 28 18.732 -5.061 -28.608 1.00 31.02 H new ATOM 0 HD21 ASN A 28 17.494 -1.885 -27.394 1.00 24.34 H new ATOM 0 HD22 ASN A 28 18.286 -3.373 -26.864 1.00 24.34 H new ATOM 452 N LYS A 29 20.932 -1.816 -27.797 1.00 53.13 N ATOM 453 CA LYS A 29 21.387 -0.433 -27.884 1.00 33.32 C ATOM 454 C LYS A 29 22.871 -0.327 -27.549 1.00 11.03 C ATOM 455 O LYS A 29 23.464 0.747 -27.648 1.00 41.24 O ATOM 456 CB LYS A 29 20.574 0.453 -26.937 1.00 24.23 C ATOM 457 CG LYS A 29 20.989 0.327 -25.481 1.00 33.12 C ATOM 458 CD LYS A 29 19.974 0.975 -24.554 1.00 50.32 C ATOM 459 CE LYS A 29 20.655 1.783 -23.460 1.00 13.30 C ATOM 460 NZ LYS A 29 19.748 2.816 -22.887 1.00 53.12 N ATOM 0 H LYS A 29 20.406 -2.034 -26.951 1.00 53.13 H new ATOM 0 HA LYS A 29 21.239 -0.091 -28.908 1.00 33.32 H new ATOM 0 HB2 LYS A 29 20.677 1.493 -27.247 1.00 24.23 H new ATOM 0 HB3 LYS A 29 19.519 0.196 -27.029 1.00 24.23 H new ATOM 0 HG2 LYS A 29 21.099 -0.726 -25.223 1.00 33.12 H new ATOM 0 HG3 LYS A 29 21.964 0.793 -25.338 1.00 33.12 H new ATOM 0 HD2 LYS A 29 19.315 1.624 -25.131 1.00 50.32 H new ATOM 0 HD3 LYS A 29 19.348 0.205 -24.103 1.00 50.32 H new ATOM 0 HE2 LYS A 29 20.988 1.113 -22.668 1.00 13.30 H new ATOM 0 HE3 LYS A 29 21.545 2.265 -23.865 1.00 13.30 H new ATOM 0 HZ1 LYS A 29 20.249 3.345 -22.145 1.00 53.12 H new ATOM 0 HZ2 LYS A 29 19.450 3.471 -23.638 1.00 53.12 H new ATOM 0 HZ3 LYS A 29 18.911 2.354 -22.478 1.00 53.12 H new ATOM 474 N ASP A 30 23.465 -1.447 -27.153 1.00 31.33 N ATOM 475 CA ASP A 30 24.881 -1.480 -26.806 1.00 31.45 C ATOM 476 C ASP A 30 25.737 -0.989 -27.968 1.00 42.24 C ATOM 477 O ASP A 30 26.860 -0.523 -27.773 1.00 41.15 O ATOM 478 CB ASP A 30 25.298 -2.898 -26.412 1.00 65.21 C ATOM 479 CG ASP A 30 26.735 -2.966 -25.931 1.00 35.30 C ATOM 480 OD1 ASP A 30 27.165 -2.039 -25.213 1.00 34.43 O ATOM 481 OD2 ASP A 30 27.428 -3.947 -26.272 1.00 1.00 O ATOM 0 H ASP A 30 22.988 -2.344 -27.064 1.00 31.33 H new ATOM 0 HA ASP A 30 25.037 -0.814 -25.957 1.00 31.45 H new ATOM 0 HB2 ASP A 30 24.637 -3.263 -25.626 1.00 65.21 H new ATOM 0 HB3 ASP A 30 25.172 -3.562 -27.268 1.00 65.21 H new