USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 105 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -123:sc= 0.826 (180deg=-0.823!) USER MOD Single : A 5 MET CE :methyl -163:sc= -0.0886 (180deg=-0.535) USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= -0.0406 (180deg=-0.264) USER MOD Single : A 9 SER OG : rot -117:sc= -0.182 USER MOD Single : A 10 LYS NZ :NH3+ -143:sc= -0.031 (180deg=-0.286) USER MOD Single : A 12 LYS NZ :NH3+ -164:sc= -2.98! (180deg=-3.12!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.758 -2.737 -1.974 1.00 0.00 N ATOM 2 CA MET A 1 -6.007 -2.354 -0.752 1.00 0.00 C ATOM 3 C MET A 1 -4.816 -1.476 -1.108 1.00 0.00 C ATOM 4 O MET A 1 -4.630 -1.108 -2.268 1.00 0.00 O ATOM 5 CB MET A 1 -5.509 -3.598 -0.010 1.00 0.00 C ATOM 6 CG MET A 1 -6.546 -4.693 0.147 1.00 0.00 C ATOM 7 SD MET A 1 -6.930 -5.533 -1.404 1.00 0.00 S ATOM 8 CE MET A 1 -8.218 -6.656 -0.870 1.00 0.00 C ATOM 0 H1 MET A 1 -7.749 -2.434 -1.882 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.331 -2.276 -2.803 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.722 -3.769 -2.095 1.00 0.00 H new ATOM 0 HA MET A 1 -6.686 -1.798 -0.106 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.649 -4.003 -0.543 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.160 -3.301 0.979 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.186 -5.425 0.870 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.460 -4.263 0.556 1.00 0.00 H new ATOM 0 HE1 MET A 1 -8.560 -7.247 -1.719 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.825 -7.320 -0.100 1.00 0.00 H new ATOM 0 HE3 MET A 1 -9.054 -6.085 -0.465 1.00 0.00 H new ATOM 20 N ASP A 2 -4.011 -1.145 -0.105 1.00 0.00 N ATOM 21 CA ASP A 2 -2.833 -0.315 -0.316 1.00 0.00 C ATOM 22 C ASP A 2 -1.745 -0.641 0.702 1.00 0.00 C ATOM 23 O ASP A 2 -1.663 -0.020 1.762 1.00 0.00 O ATOM 24 CB ASP A 2 -3.200 1.167 -0.234 1.00 0.00 C ATOM 25 CG ASP A 2 -4.228 1.571 -1.274 1.00 0.00 C ATOM 26 OD1 ASP A 2 -3.824 1.949 -2.393 1.00 0.00 O ATOM 27 OD2 ASP A 2 -5.437 1.508 -0.968 1.00 0.00 O ATOM 0 H ASP A 2 -4.153 -1.439 0.861 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.447 -0.529 -1.313 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.589 1.387 0.760 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.300 1.768 -0.365 1.00 0.00 H new ATOM 32 N VAL A 3 -0.911 -1.616 0.365 1.00 0.00 N ATOM 33 CA VAL A 3 0.177 -2.038 1.236 1.00 0.00 C ATOM 34 C VAL A 3 1.270 -2.731 0.426 1.00 0.00 C ATOM 35 O VAL A 3 2.418 -2.828 0.858 1.00 0.00 O ATOM 36 CB VAL A 3 -0.333 -2.983 2.345 1.00 0.00 C ATOM 37 CG1 VAL A 3 -1.151 -4.116 1.747 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.822 -3.527 3.175 1.00 0.00 C ATOM 0 H VAL A 3 -0.969 -2.133 -0.513 1.00 0.00 H new ATOM 0 HA VAL A 3 0.592 -1.147 1.707 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.978 -2.408 3.009 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.502 -4.772 2.544 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.007 -3.704 1.213 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.531 -4.686 1.055 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.434 -4.190 3.949 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.504 -4.082 2.530 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.357 -2.699 3.641 1.00 0.00 H new ATOM 48 N PHE A 4 0.900 -3.198 -0.763 1.00 0.00 N ATOM 49 CA PHE A 4 1.845 -3.878 -1.645 1.00 0.00 C ATOM 50 C PHE A 4 2.958 -2.922 -2.057 1.00 0.00 C ATOM 51 O PHE A 4 4.134 -3.160 -1.780 1.00 0.00 O ATOM 52 CB PHE A 4 1.142 -4.414 -2.900 1.00 0.00 C ATOM 53 CG PHE A 4 -0.353 -4.498 -2.776 1.00 0.00 C ATOM 54 CD1 PHE A 4 -1.144 -3.394 -3.048 1.00 0.00 C ATOM 55 CD2 PHE A 4 -0.965 -5.680 -2.387 1.00 0.00 C ATOM 56 CE1 PHE A 4 -2.517 -3.465 -2.934 1.00 0.00 C ATOM 57 CE2 PHE A 4 -2.340 -5.756 -2.273 1.00 0.00 C ATOM 58 CZ PHE A 4 -3.117 -4.647 -2.547 1.00 0.00 C ATOM 0 H PHE A 4 -0.045 -3.119 -1.138 1.00 0.00 H new ATOM 0 HA PHE A 4 2.269 -4.720 -1.097 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.390 -3.772 -3.745 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.533 -5.406 -3.127 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.681 -2.467 -3.353 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.361 -6.549 -2.171 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.122 -2.596 -3.147 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.807 -6.682 -1.970 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.192 -4.704 -2.459 1.00 0.00 H new ATOM 68 N MET A 5 2.567 -1.839 -2.719 1.00 0.00 N ATOM 69 CA MET A 5 3.516 -0.833 -3.172 1.00 0.00 C ATOM 70 C MET A 5 3.970 0.041 -2.008 1.00 0.00 C ATOM 71 O MET A 5 3.222 0.265 -1.057 1.00 0.00 O ATOM 72 CB MET A 5 2.879 0.033 -4.261 1.00 0.00 C ATOM 73 CG MET A 5 2.647 -0.708 -5.568 1.00 0.00 C ATOM 74 SD MET A 5 4.165 -1.395 -6.258 1.00 0.00 S ATOM 75 CE MET A 5 5.138 0.092 -6.491 1.00 0.00 C ATOM 0 H MET A 5 1.595 -1.636 -2.954 1.00 0.00 H new ATOM 0 HA MET A 5 4.389 -1.340 -3.583 1.00 0.00 H new ATOM 0 HB2 MET A 5 1.926 0.418 -3.897 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.520 0.894 -4.450 1.00 0.00 H new ATOM 0 HG2 MET A 5 1.931 -1.513 -5.402 1.00 0.00 H new ATOM 0 HG3 MET A 5 2.199 -0.027 -6.292 1.00 0.00 H new ATOM 0 HE1 MET A 5 5.962 -0.116 -7.174 1.00 0.00 H new ATOM 0 HE2 MET A 5 4.508 0.877 -6.910 1.00 0.00 H new ATOM 0 HE3 MET A 5 5.536 0.420 -5.531 1.00 0.00 H new ATOM 85 N LYS A 6 5.204 0.528 -2.089 1.00 0.00 N ATOM 86 CA LYS A 6 5.763 1.371 -1.041 1.00 0.00 C ATOM 87 C LYS A 6 5.413 2.839 -1.271 1.00 0.00 C ATOM 88 O LYS A 6 5.592 3.676 -0.385 1.00 0.00 O ATOM 89 CB LYS A 6 7.284 1.194 -0.979 1.00 0.00 C ATOM 90 CG LYS A 6 7.949 1.939 0.170 1.00 0.00 C ATOM 91 CD LYS A 6 7.398 1.504 1.523 1.00 0.00 C ATOM 92 CE LYS A 6 7.692 0.038 1.805 1.00 0.00 C ATOM 93 NZ LYS A 6 9.153 -0.250 1.792 1.00 0.00 N ATOM 0 H LYS A 6 5.835 0.353 -2.871 1.00 0.00 H new ATOM 0 HA LYS A 6 5.328 1.064 -0.090 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.512 0.132 -0.890 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.718 1.536 -1.919 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.024 1.764 0.142 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.798 3.011 0.044 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.834 2.120 2.309 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.321 1.671 1.548 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.277 -0.235 2.775 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.194 -0.582 1.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.325 -1.191 2.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.503 -0.227 0.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.653 0.467 2.355 1.00 0.00 H new ATOM 107 N GLY A 7 4.909 3.144 -2.463 1.00 0.00 N ATOM 108 CA GLY A 7 4.544 4.511 -2.783 1.00 0.00 C ATOM 109 C GLY A 7 3.265 4.598 -3.594 1.00 0.00 C ATOM 110 O GLY A 7 3.307 4.695 -4.819 1.00 0.00 O ATOM 0 H GLY A 7 4.747 2.470 -3.211 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.423 5.077 -1.859 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.356 4.979 -3.340 1.00 0.00 H new ATOM 114 N LEU A 8 2.125 4.563 -2.909 1.00 0.00 N ATOM 115 CA LEU A 8 0.831 4.641 -3.579 1.00 0.00 C ATOM 116 C LEU A 8 -0.182 5.407 -2.728 1.00 0.00 C ATOM 117 O LEU A 8 -0.939 6.228 -3.246 1.00 0.00 O ATOM 118 CB LEU A 8 0.303 3.236 -3.902 1.00 0.00 C ATOM 119 CG LEU A 8 -0.233 2.433 -2.711 1.00 0.00 C ATOM 120 CD1 LEU A 8 -0.903 1.152 -3.189 1.00 0.00 C ATOM 121 CD2 LEU A 8 0.883 2.112 -1.731 1.00 0.00 C ATOM 0 H LEU A 8 2.071 4.481 -1.894 1.00 0.00 H new ATOM 0 HA LEU A 8 0.970 5.184 -4.514 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.493 3.329 -4.641 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.106 2.665 -4.369 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.976 3.043 -2.197 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.277 0.595 -2.330 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.733 1.400 -3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.179 0.542 -3.729 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.480 1.542 -0.894 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.651 1.524 -2.234 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.320 3.039 -1.361 1.00 0.00 H new ATOM 133 N SER A 9 -0.182 5.140 -1.422 1.00 0.00 N ATOM 134 CA SER A 9 -1.102 5.806 -0.501 1.00 0.00 C ATOM 135 C SER A 9 -0.869 5.352 0.938 1.00 0.00 C ATOM 136 O SER A 9 -1.022 6.137 1.872 1.00 0.00 O ATOM 137 CB SER A 9 -2.553 5.523 -0.903 1.00 0.00 C ATOM 138 OG SER A 9 -2.822 4.134 -0.903 1.00 0.00 O ATOM 0 H SER A 9 0.444 4.468 -0.979 1.00 0.00 H new ATOM 0 HA SER A 9 -0.913 6.878 -0.558 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.229 6.027 -0.213 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.745 5.933 -1.894 1.00 0.00 H new ATOM 0 HG SER A 9 -3.057 3.846 -1.810 1.00 0.00 H new ATOM 144 N LYS A 10 -0.498 4.083 1.109 1.00 0.00 N ATOM 145 CA LYS A 10 -0.249 3.526 2.433 1.00 0.00 C ATOM 146 C LYS A 10 -1.447 3.746 3.354 1.00 0.00 C ATOM 147 O LYS A 10 -1.514 4.742 4.075 1.00 0.00 O ATOM 148 CB LYS A 10 1.010 4.146 3.045 1.00 0.00 C ATOM 149 CG LYS A 10 2.202 4.191 2.093 1.00 0.00 C ATOM 150 CD LYS A 10 2.401 2.874 1.354 1.00 0.00 C ATOM 151 CE LYS A 10 2.489 1.692 2.303 1.00 0.00 C ATOM 152 NZ LYS A 10 3.462 1.931 3.406 1.00 0.00 N ATOM 0 H LYS A 10 -0.364 3.422 0.344 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.096 2.452 2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.781 5.160 3.373 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.288 3.578 3.933 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.056 4.993 1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.105 4.430 2.655 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.575 2.720 0.660 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.312 2.928 0.758 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.504 1.493 2.726 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.783 0.802 1.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.961 1.046 3.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.151 2.653 3.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.954 2.262 4.251 1.00 0.00 H new ATOM 166 N ALA A 11 -2.388 2.806 3.326 1.00 0.00 N ATOM 167 CA ALA A 11 -3.586 2.895 4.153 1.00 0.00 C ATOM 168 C ALA A 11 -3.515 1.926 5.327 1.00 0.00 C ATOM 169 O ALA A 11 -4.047 2.197 6.403 1.00 0.00 O ATOM 170 CB ALA A 11 -4.825 2.625 3.315 1.00 0.00 C ATOM 0 H ALA A 11 -2.343 1.973 2.739 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.647 3.906 4.555 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.712 2.695 3.944 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.890 3.361 2.514 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.763 1.625 2.885 1.00 0.00 H new ATOM 176 N LYS A 12 -2.855 0.792 5.109 1.00 0.00 N ATOM 177 CA LYS A 12 -2.707 -0.223 6.147 1.00 0.00 C ATOM 178 C LYS A 12 -2.004 0.351 7.374 1.00 0.00 C ATOM 179 O LYS A 12 -0.755 0.381 7.380 1.00 0.00 O ATOM 180 CB LYS A 12 -1.921 -1.421 5.610 1.00 0.00 C ATOM 181 CG LYS A 12 -2.786 -2.481 4.937 1.00 0.00 C ATOM 182 CD LYS A 12 -3.413 -1.971 3.648 1.00 0.00 C ATOM 183 CE LYS A 12 -4.844 -1.515 3.873 1.00 0.00 C ATOM 184 NZ LYS A 12 -5.553 -1.260 2.590 1.00 0.00 N ATOM 185 OXT LYS A 12 -2.708 0.767 8.317 1.00 0.00 O ATOM 0 H LYS A 12 -2.414 0.553 4.221 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.703 -0.553 6.442 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.180 -1.065 4.895 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.375 -1.882 6.433 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.179 -3.361 4.722 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.572 -2.796 5.623 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.822 -1.143 3.257 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.394 -2.759 2.895 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.382 -2.274 4.440 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.845 -0.607 4.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.412 -0.703 2.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.929 -0.732 1.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.815 -2.166 2.152 1.00 0.00 H new TER 199 LYS A 12