USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 52 hydrogens (3 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 2 THR OG1 : rot -80:sc= -0.0902 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -5.371 -4.968 -2.084 1.00 0.00 C HETATM 2 O ACE A 0 -6.446 -5.130 -1.540 1.00 0.00 O HETATM 3 CH3 ACE A 0 -5.178 -5.344 -3.535 1.00 0.00 C HETATM 0 H1 ACE A 0 -4.890 -4.460 -4.105 1.00 0.00 H new HETATM 0 H2 ACE A 0 -4.395 -6.098 -3.614 1.00 0.00 H new HETATM 0 H3 ACE A 0 -6.110 -5.745 -3.934 1.00 0.00 H new ATOM 7 N PHE A 1 -4.314 -4.463 -1.507 1.00 0.00 N ATOM 8 CA PHE A 1 -4.354 -4.058 -0.093 1.00 0.00 C ATOM 9 C PHE A 1 -3.884 -2.629 0.083 1.00 0.00 C ATOM 10 O PHE A 1 -4.676 -1.709 0.046 1.00 0.00 O ATOM 11 CB PHE A 1 -3.495 -5.096 0.708 1.00 0.00 C ATOM 12 CG PHE A 1 -2.068 -5.329 0.187 1.00 0.00 C ATOM 13 CD1 PHE A 1 -1.854 -5.767 -1.093 1.00 0.00 C ATOM 14 CD2 PHE A 1 -0.978 -5.105 1.001 1.00 0.00 C ATOM 15 CE1 PHE A 1 -0.584 -5.986 -1.567 1.00 0.00 C ATOM 16 CE2 PHE A 1 0.303 -5.320 0.538 1.00 0.00 C ATOM 17 CZ PHE A 1 0.504 -5.764 -0.751 1.00 0.00 C ATOM 0 H PHE A 1 -3.417 -4.316 -1.971 1.00 0.00 H new ATOM 0 HA PHE A 1 -5.374 -4.065 0.291 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.433 -4.765 1.745 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.021 -6.051 0.709 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.700 -5.943 -1.741 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.129 -4.757 2.012 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.438 -6.332 -2.579 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.149 -5.140 1.185 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.505 -5.936 -1.118 1.00 0.00 H new ATOM 27 N THR A 2 -2.610 -2.490 0.263 1.00 0.00 N ATOM 28 CA THR A 2 -1.981 -1.169 0.453 1.00 0.00 C ATOM 29 C THR A 2 -1.120 -0.818 -0.734 1.00 0.00 C ATOM 30 O THR A 2 0.072 -0.593 -0.635 1.00 0.00 O ATOM 31 CB THR A 2 -1.179 -1.253 1.720 1.00 0.00 C ATOM 32 OG1 THR A 2 -0.364 -2.409 1.556 1.00 0.00 O ATOM 33 CG2 THR A 2 -2.142 -1.634 2.824 1.00 0.00 C ATOM 0 H THR A 2 -1.954 -3.271 0.287 1.00 0.00 H new ATOM 0 HA THR A 2 -2.727 -0.379 0.533 1.00 0.00 H new ATOM 0 HB THR A 2 -0.633 -0.333 1.930 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.891 -3.212 1.751 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.602 -1.707 3.768 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.919 -0.874 2.908 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.600 -2.596 2.592 1.00 0.00 H new ATOM 41 N LEU A 3 -1.785 -0.783 -1.853 1.00 0.00 N ATOM 42 CA LEU A 3 -1.078 -0.445 -3.122 1.00 0.00 C ATOM 43 C LEU A 3 -1.076 1.087 -3.244 1.00 0.00 C ATOM 44 O LEU A 3 -1.219 1.657 -4.308 1.00 0.00 O ATOM 45 CB LEU A 3 -1.842 -1.104 -4.288 1.00 0.00 C ATOM 46 CG LEU A 3 -2.307 -2.545 -3.906 1.00 0.00 C ATOM 47 CD1 LEU A 3 -2.750 -3.299 -5.163 1.00 0.00 C ATOM 48 CD2 LEU A 3 -1.231 -3.342 -3.137 1.00 0.00 C ATOM 0 H LEU A 3 -2.783 -0.973 -1.946 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.051 -0.809 -3.138 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.708 -0.496 -4.551 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.202 -1.146 -5.170 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.152 -2.442 -3.226 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.073 -4.304 -4.890 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.577 -2.767 -5.634 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.916 -3.364 -5.861 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.614 -4.335 -2.900 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.337 -3.435 -3.754 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.982 -2.819 -2.214 1.00 0.00 H new ATOM 60 N ASP A 4 -0.905 1.676 -2.090 1.00 0.00 N ATOM 61 CA ASP A 4 -0.859 3.146 -1.905 1.00 0.00 C ATOM 62 C ASP A 4 0.345 3.460 -1.022 1.00 0.00 C ATOM 63 O ASP A 4 1.172 4.281 -1.366 1.00 0.00 O ATOM 64 CB ASP A 4 -2.175 3.639 -1.230 1.00 0.00 C ATOM 65 CG ASP A 4 -2.330 3.074 0.191 1.00 0.00 C ATOM 66 OD1 ASP A 4 -2.408 1.863 0.287 1.00 0.00 O ATOM 67 OD2 ASP A 4 -2.353 3.879 1.105 1.00 0.00 O ATOM 0 H ASP A 4 -0.789 1.157 -1.219 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.766 3.654 -2.865 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.178 4.728 -1.191 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.030 3.339 -1.836 1.00 0.00 H new ATOM 72 N ALA A 5 0.393 2.781 0.096 1.00 0.00 N ATOM 73 CA ALA A 5 1.511 2.981 1.066 1.00 0.00 C ATOM 74 C ALA A 5 2.231 1.706 1.480 1.00 0.00 C ATOM 75 O ALA A 5 3.340 1.467 1.051 1.00 0.00 O ATOM 76 CB ALA A 5 0.967 3.671 2.331 1.00 0.00 C ATOM 0 H ALA A 5 -0.302 2.090 0.380 1.00 0.00 H new ATOM 0 HA ALA A 5 2.247 3.594 0.546 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.779 3.819 3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.539 4.637 2.063 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.198 3.046 2.784 1.00 0.00 H new ATOM 82 N ASP A 6 1.528 0.972 2.304 1.00 0.00 N ATOM 83 CA ASP A 6 1.929 -0.340 2.922 1.00 0.00 C ATOM 84 C ASP A 6 1.984 -0.084 4.429 1.00 0.00 C ATOM 85 O ASP A 6 1.831 -0.979 5.237 1.00 0.00 O ATOM 86 CB ASP A 6 3.328 -0.827 2.464 1.00 0.00 C ATOM 87 CG ASP A 6 3.588 -2.225 3.044 1.00 0.00 C ATOM 88 OD1 ASP A 6 2.842 -3.111 2.655 1.00 0.00 O ATOM 89 OD2 ASP A 6 4.510 -2.326 3.836 1.00 0.00 O ATOM 0 H ASP A 6 0.597 1.261 2.603 1.00 0.00 H new ATOM 0 HA ASP A 6 1.216 -1.110 2.626 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.378 -0.856 1.376 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.097 -0.131 2.800 1.00 0.00 H new ATOM 94 N PHE A 7 2.201 1.169 4.729 1.00 0.00 N ATOM 95 CA PHE A 7 2.300 1.669 6.125 1.00 0.00 C ATOM 96 C PHE A 7 1.231 2.746 6.396 1.00 0.00 C ATOM 97 O PHE A 7 0.538 3.086 5.451 1.00 0.00 O ATOM 98 CB PHE A 7 3.715 2.251 6.354 1.00 0.00 C ATOM 99 CG PHE A 7 3.918 3.500 5.488 1.00 0.00 C ATOM 100 CD1 PHE A 7 3.959 3.399 4.116 1.00 0.00 C ATOM 101 CD2 PHE A 7 4.052 4.739 6.075 1.00 0.00 C ATOM 102 CE1 PHE A 7 4.130 4.518 3.334 1.00 0.00 C ATOM 103 CE2 PHE A 7 4.225 5.866 5.298 1.00 0.00 C ATOM 104 CZ PHE A 7 4.265 5.757 3.924 1.00 0.00 C ATOM 105 OXT PHE A 7 1.171 3.173 7.537 1.00 0.00 O ATOM 0 H PHE A 7 2.319 1.898 4.025 1.00 0.00 H new ATOM 0 HA PHE A 7 2.127 0.842 6.814 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.847 2.503 7.406 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.469 1.503 6.109 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.856 2.431 3.648 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.021 4.829 7.151 1.00 0.00 H new ATOM 0 HE1 PHE A 7 4.158 4.426 2.258 1.00 0.00 H new ATOM 0 HE2 PHE A 7 4.329 6.834 5.766 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.401 6.637 3.313 1.00 0.00 H new TER 115 PHE A 7