USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 56 hydrogens (4 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 NoAdj-H: A 3 DAL HB1 : A 3 DAL CB : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 3 DAL H2 : A 3 DAL N : A 2 SER C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 12.543 1.867 5.667 1.00 0.00 N1+ ATOM 2 CA PHE A 1 11.654 2.352 4.574 1.00 0.00 C ATOM 3 C PHE A 1 11.169 3.760 4.899 1.00 0.00 C ATOM 4 O PHE A 1 10.783 4.048 6.032 1.00 0.00 O ATOM 5 CB PHE A 1 10.457 1.410 4.434 1.00 0.00 C ATOM 6 CG PHE A 1 10.164 1.184 2.971 1.00 0.00 C ATOM 7 CD1 PHE A 1 9.602 2.210 2.203 1.00 0.00 C ATOM 8 CD2 PHE A 1 10.455 -0.052 2.384 1.00 0.00 C ATOM 9 CE1 PHE A 1 9.333 2.000 0.845 1.00 0.00 C ATOM 10 CE2 PHE A 1 10.184 -0.263 1.026 1.00 0.00 C ATOM 11 CZ PHE A 1 9.623 0.763 0.256 1.00 0.00 C ATOM 0 H1 PHE A 1 12.874 0.906 5.445 1.00 0.00 H new ATOM 0 H2 PHE A 1 13.361 2.503 5.757 1.00 0.00 H new ATOM 0 H3 PHE A 1 12.015 1.853 6.563 1.00 0.00 H new ATOM 0 HA PHE A 1 12.207 2.371 3.635 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.669 0.460 4.925 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.585 1.837 4.929 1.00 0.00 H new ATOM 0 HD1 PHE A 1 9.376 3.163 2.657 1.00 0.00 H new ATOM 0 HD2 PHE A 1 10.888 -0.843 2.978 1.00 0.00 H new ATOM 0 HE1 PHE A 1 8.902 2.792 0.251 1.00 0.00 H new ATOM 0 HE2 PHE A 1 10.408 -1.217 0.573 1.00 0.00 H new ATOM 0 HZ PHE A 1 9.414 0.601 -0.791 1.00 0.00 H new ATOM 23 N SER A 2 11.187 4.631 3.896 1.00 0.00 N ATOM 24 CA SER A 2 10.740 6.005 4.086 1.00 0.00 C ATOM 25 C SER A 2 9.400 6.225 3.396 1.00 0.00 C ATOM 26 O SER A 2 9.327 6.300 2.170 1.00 0.00 O ATOM 27 CB SER A 2 11.769 6.974 3.516 1.00 0.00 C ATOM 28 OG SER A 2 11.631 8.236 4.155 1.00 0.00 O ATOM 0 H SER A 2 11.503 4.412 2.951 1.00 0.00 H new ATOM 0 HA SER A 2 10.626 6.186 5.155 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.776 6.585 3.668 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.628 7.081 2.440 1.00 0.00 H new ATOM 0 HG SER A 2 12.293 8.861 3.792 1.00 0.00 H new HETATM 34 N DAL A 3 8.345 6.328 4.191 1.00 0.00 N HETATM 35 CA DAL A 3 7.009 6.538 3.648 1.00 0.00 C HETATM 36 CB DAL A 3 5.976 6.508 4.775 1.00 0.00 C HETATM 37 C DAL A 3 6.678 5.465 2.614 1.00 0.00 C HETATM 38 O DAL A 3 7.549 5.030 1.860 1.00 0.00 O HETATM 0 HB3 DAL A 3 6.011 5.540 5.275 1.00 0.00 H new HETATM 0 HB2 DAL A 3 6.199 7.297 5.494 1.00 0.00 H new HETATM 0 HA DAL A 3 6.982 7.513 3.162 1.00 0.00 H new HETATM 0 H DAL A 3 8.472 6.190 5.194 1.00 0.00 H new ATOM 43 N LEU A 4 5.418 5.041 2.576 1.00 0.00 N ATOM 44 CA LEU A 4 5.006 4.019 1.620 1.00 0.00 C ATOM 45 C LEU A 4 3.509 3.767 1.708 1.00 0.00 C ATOM 46 O LEU A 4 2.777 4.000 0.746 1.00 0.00 O ATOM 47 CB LEU A 4 5.790 2.722 1.864 1.00 0.00 C ATOM 48 CG LEU A 4 4.939 1.509 1.472 1.00 0.00 C ATOM 49 CD1 LEU A 4 4.429 1.686 0.041 1.00 0.00 C ATOM 50 CD2 LEU A 4 5.793 0.239 1.553 1.00 0.00 C ATOM 0 H LEU A 4 4.675 5.383 3.186 1.00 0.00 H new ATOM 0 HA LEU A 4 5.227 4.377 0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.713 2.731 1.284 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.074 2.652 2.914 1.00 0.00 H new ATOM 0 HG LEU A 4 4.092 1.424 2.153 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.824 0.824 -0.239 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.823 2.590 -0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.276 1.771 -0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.189 -0.624 1.274 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.639 0.325 0.871 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.160 0.112 2.571 1.00 0.00 H new ATOM 62 N ALA A 5 3.056 3.285 2.851 1.00 0.00 N ATOM 63 CA ALA A 5 1.645 3.005 3.024 1.00 0.00 C ATOM 64 C ALA A 5 1.201 3.341 4.442 1.00 0.00 C ATOM 65 O ALA A 5 0.068 3.063 4.833 1.00 0.00 O ATOM 66 CB ALA A 5 1.391 1.534 2.716 1.00 0.00 C ATOM 0 H ALA A 5 3.638 3.082 3.664 1.00 0.00 H new ATOM 0 HA ALA A 5 1.066 3.624 2.339 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.331 1.313 2.843 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.685 1.321 1.688 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.975 0.914 3.396 1.00 0.00 H new ATOM 72 N LEU A 6 2.105 3.949 5.204 1.00 0.00 N ATOM 73 CA LEU A 6 1.805 4.330 6.576 1.00 0.00 C ATOM 74 C LEU A 6 2.296 5.746 6.854 1.00 0.00 C ATOM 75 O LEU A 6 2.844 6.029 7.919 1.00 0.00 O ATOM 76 CB LEU A 6 2.471 3.355 7.549 1.00 0.00 C ATOM 77 CG LEU A 6 1.872 1.961 7.364 1.00 0.00 C ATOM 78 CD1 LEU A 6 2.719 1.167 6.368 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.856 1.232 8.709 1.00 0.00 C ATOM 0 H LEU A 6 3.047 4.187 4.894 1.00 0.00 H new ATOM 0 HA LEU A 6 0.724 4.296 6.716 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.546 3.327 7.373 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.325 3.692 8.575 1.00 0.00 H new ATOM 0 HG LEU A 6 0.854 2.052 6.984 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.291 0.173 6.237 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.734 1.685 5.409 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.737 1.076 6.747 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.429 0.238 8.579 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.875 1.143 9.087 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.253 1.795 9.421 1.00 0.00 H new ATOM 91 N CYS A 7 2.096 6.632 5.883 1.00 0.00 N ATOM 92 CA CYS A 7 2.523 8.019 6.022 1.00 0.00 C ATOM 93 C CYS A 7 1.805 8.903 5.006 1.00 0.00 C ATOM 94 O CYS A 7 1.032 9.788 5.374 1.00 0.00 O ATOM 95 CB CYS A 7 4.034 8.119 5.813 1.00 0.00 C ATOM 96 SG CYS A 7 4.471 7.351 4.232 1.00 0.00 S ATOM 0 H CYS A 7 1.643 6.415 4.995 1.00 0.00 H new ATOM 0 HA CYS A 7 2.271 8.362 7.026 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.346 9.163 5.822 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.559 7.623 6.629 1.00 0.00 H new ATOM 101 N ALA A 8 2.067 8.658 3.726 1.00 0.00 N ATOM 102 CA ALA A 8 1.442 9.435 2.662 1.00 0.00 C ATOM 103 C ALA A 8 0.015 8.956 2.419 1.00 0.00 C ATOM 104 O ALA A 8 -0.463 8.155 3.205 1.00 0.00 O ATOM 105 CB ALA A 8 2.255 9.299 1.374 1.00 0.00 C ATOM 106 OXT ALA A 8 -0.580 9.398 1.449 1.00 0.00 O ATOM 0 H ALA A 8 2.705 7.931 3.402 1.00 0.00 H new ATOM 0 HA ALA A 8 1.415 10.481 2.966 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.783 9.882 0.583 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.267 9.668 1.542 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.295 8.251 1.078 1.00 0.00 H new TER 112 ALA A 8