USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 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 6 HIS : no HD1:sc= -2.05! C(o=-2!,f=-6.1!) USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= -0.0133 (180deg=-0.677) USER MOD Single : A 14 MET CE :methyl 159:sc= -2.7! (180deg=-4.11!) USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 8.411 -29.546 17.787 1.00 0.40 N ATOM 63 CA GLY A 5 8.193 -28.552 18.831 1.00 0.42 C ATOM 64 C GLY A 5 9.367 -27.582 18.913 1.00 0.39 C ATOM 65 O GLY A 5 9.186 -26.366 18.853 1.00 0.46 O ATOM 0 HA2 GLY A 5 7.275 -28.001 18.628 1.00 0.42 H new ATOM 0 HA3 GLY A 5 8.060 -29.050 19.791 1.00 0.42 H new ATOM 69 N HIS A 6 10.571 -28.128 19.050 1.00 0.34 N ATOM 70 CA HIS A 6 11.769 -27.301 19.139 1.00 0.32 C ATOM 71 C HIS A 6 12.466 -27.220 17.785 1.00 0.28 C ATOM 72 O HIS A 6 13.602 -26.756 17.688 1.00 0.35 O ATOM 73 CB HIS A 6 12.730 -27.884 20.176 1.00 0.33 C ATOM 74 CG HIS A 6 12.362 -29.316 20.453 1.00 0.40 C ATOM 75 ND1 HIS A 6 11.080 -29.690 20.822 1.00 0.43 N ATOM 76 CD2 HIS A 6 13.096 -30.475 20.420 1.00 0.55 C ATOM 77 CE1 HIS A 6 11.080 -31.024 20.993 1.00 0.51 C ATOM 78 NE2 HIS A 6 12.284 -31.553 20.761 1.00 0.60 N ATOM 0 H HIS A 6 10.743 -29.132 19.102 1.00 0.34 H new ATOM 0 HA HIS A 6 11.473 -26.297 19.443 1.00 0.32 H new ATOM 0 HB2 HIS A 6 13.755 -27.825 19.811 1.00 0.33 H new ATOM 0 HB3 HIS A 6 12.686 -27.302 21.096 1.00 0.33 H new ATOM 0 HD2 HIS A 6 14.144 -30.541 20.168 1.00 0.55 H new ATOM 0 HE1 HIS A 6 10.212 -31.598 21.283 1.00 0.51 H new ATOM 0 HE2 HIS A 6 12.551 -32.536 20.821 1.00 0.60 H new ATOM 86 N LEU A 7 11.779 -27.674 16.742 1.00 0.23 N ATOM 87 CA LEU A 7 12.343 -27.648 15.398 1.00 0.20 C ATOM 88 C LEU A 7 11.998 -26.337 14.698 1.00 0.21 C ATOM 89 O LEU A 7 11.172 -25.563 15.181 1.00 0.26 O ATOM 90 CB LEU A 7 11.802 -28.823 14.582 1.00 0.22 C ATOM 91 CG LEU A 7 12.608 -30.083 14.903 1.00 0.27 C ATOM 92 CD1 LEU A 7 12.531 -30.371 16.404 1.00 0.34 C ATOM 93 CD2 LEU A 7 12.033 -31.269 14.127 1.00 0.36 C ATOM 0 H LEU A 7 10.837 -28.062 16.801 1.00 0.23 H new ATOM 0 HA LEU A 7 13.427 -27.730 15.477 1.00 0.20 H new ATOM 0 HB2 LEU A 7 10.749 -28.984 14.812 1.00 0.22 H new ATOM 0 HB3 LEU A 7 11.866 -28.600 13.517 1.00 0.22 H new ATOM 0 HG LEU A 7 13.648 -29.930 14.615 1.00 0.27 H new ATOM 0 HD11 LEU A 7 13.105 -31.269 16.632 1.00 0.34 H new ATOM 0 HD12 LEU A 7 12.942 -29.527 16.958 1.00 0.34 H new ATOM 0 HD13 LEU A 7 11.491 -30.523 16.692 1.00 0.34 H new ATOM 0 HD21 LEU A 7 12.608 -32.167 14.356 1.00 0.36 H new ATOM 0 HD22 LEU A 7 10.992 -31.421 14.414 1.00 0.36 H new ATOM 0 HD23 LEU A 7 12.089 -31.066 13.058 1.00 0.36 H new ATOM 105 N LYS A 8 12.637 -26.094 13.558 1.00 0.27 N ATOM 106 CA LYS A 8 12.390 -24.873 12.801 1.00 0.31 C ATOM 107 C LYS A 8 12.583 -25.119 11.308 1.00 0.33 C ATOM 108 O LYS A 8 13.635 -25.592 10.877 1.00 0.39 O ATOM 109 CB LYS A 8 13.342 -23.769 13.267 1.00 0.35 C ATOM 110 CG LYS A 8 12.755 -22.401 12.910 1.00 0.33 C ATOM 111 CD LYS A 8 12.860 -22.177 11.399 1.00 0.34 C ATOM 112 CE LYS A 8 13.037 -20.685 11.116 1.00 0.29 C ATOM 113 NZ LYS A 8 12.043 -19.906 11.909 1.00 0.38 N ATOM 0 H LYS A 8 13.325 -26.721 13.141 1.00 0.27 H new ATOM 0 HA LYS A 8 11.360 -24.562 12.975 1.00 0.31 H new ATOM 0 HB2 LYS A 8 13.498 -23.840 14.344 1.00 0.35 H new ATOM 0 HB3 LYS A 8 14.317 -23.892 12.795 1.00 0.35 H new ATOM 0 HG2 LYS A 8 11.713 -22.348 13.224 1.00 0.33 H new ATOM 0 HG3 LYS A 8 13.289 -21.614 13.443 1.00 0.33 H new ATOM 0 HD2 LYS A 8 13.703 -22.737 10.995 1.00 0.34 H new ATOM 0 HD3 LYS A 8 11.964 -22.548 10.902 1.00 0.34 H new ATOM 0 HE2 LYS A 8 14.049 -20.373 11.374 1.00 0.29 H new ATOM 0 HE3 LYS A 8 12.904 -20.488 10.052 1.00 0.29 H new ATOM 0 HZ1 LYS A 8 11.847 -19.004 11.430 1.00 0.38 H new ATOM 0 HZ2 LYS A 8 11.162 -20.452 11.993 1.00 0.38 H new ATOM 0 HZ3 LYS A 8 12.426 -19.719 12.858 1.00 0.38 H new ATOM 127 N GLY A 9 11.561 -24.792 10.522 1.00 0.31 N ATOM 128 CA GLY A 9 11.629 -24.982 9.078 1.00 0.31 C ATOM 129 C GLY A 9 10.894 -26.251 8.659 1.00 0.24 C ATOM 130 O GLY A 9 10.418 -27.010 9.502 1.00 0.30 O ATOM 0 H GLY A 9 10.683 -24.397 10.858 1.00 0.31 H new ATOM 0 HA2 GLY A 9 11.192 -24.121 8.573 1.00 0.31 H new ATOM 0 HA3 GLY A 9 12.671 -25.040 8.764 1.00 0.31 H new ATOM 134 N ARG A 10 10.809 -26.475 7.352 1.00 0.18 N ATOM 135 CA ARG A 10 10.130 -27.656 6.832 1.00 0.20 C ATOM 136 C ARG A 10 10.400 -28.864 7.723 1.00 0.25 C ATOM 137 O ARG A 10 9.666 -29.852 7.686 1.00 0.38 O ATOM 138 CB ARG A 10 10.613 -27.952 5.410 1.00 0.23 C ATOM 139 CG ARG A 10 9.998 -26.942 4.440 1.00 0.36 C ATOM 140 CD ARG A 10 10.149 -27.455 3.006 1.00 0.31 C ATOM 141 NE ARG A 10 11.531 -27.313 2.563 1.00 0.40 N ATOM 142 CZ ARG A 10 12.020 -28.072 1.587 1.00 0.58 C ATOM 143 NH1 ARG A 10 11.262 -28.962 1.008 1.00 0.54 N ATOM 144 NH2 ARG A 10 13.261 -27.927 1.208 1.00 0.89 N ATOM 0 H ARG A 10 11.199 -25.859 6.638 1.00 0.18 H new ATOM 0 HA ARG A 10 9.058 -27.460 6.819 1.00 0.20 H new ATOM 0 HB2 ARG A 10 11.701 -27.898 5.366 1.00 0.23 H new ATOM 0 HB3 ARG A 10 10.332 -28.965 5.123 1.00 0.23 H new ATOM 0 HG2 ARG A 10 8.944 -26.791 4.675 1.00 0.36 H new ATOM 0 HG3 ARG A 10 10.489 -25.975 4.545 1.00 0.36 H new ATOM 0 HD2 ARG A 10 9.848 -28.501 2.953 1.00 0.31 H new ATOM 0 HD3 ARG A 10 9.488 -26.899 2.342 1.00 0.31 H new ATOM 0 HE ARG A 10 12.132 -26.620 3.009 1.00 0.40 H new ATOM 0 HH11 ARG A 10 10.293 -29.076 1.304 1.00 0.54 H new ATOM 0 HH12 ARG A 10 11.639 -29.543 0.259 1.00 0.54 H new ATOM 0 HH21 ARG A 10 13.855 -27.232 1.661 1.00 0.89 H new ATOM 0 HH22 ARG A 10 13.637 -28.509 0.459 1.00 0.89 H new ATOM 158 N GLU A 11 11.458 -28.778 8.521 1.00 0.32 N ATOM 159 CA GLU A 11 11.818 -29.870 9.418 1.00 0.37 C ATOM 160 C GLU A 11 10.606 -30.329 10.223 1.00 0.32 C ATOM 161 O GLU A 11 10.370 -31.526 10.377 1.00 0.44 O ATOM 162 CB GLU A 11 12.925 -29.418 10.372 1.00 0.42 C ATOM 163 CG GLU A 11 14.185 -29.081 9.572 1.00 0.74 C ATOM 164 CD GLU A 11 15.427 -29.430 10.384 1.00 0.75 C ATOM 165 OE1 GLU A 11 15.507 -30.552 10.856 1.00 1.02 O ATOM 166 OE2 GLU A 11 16.281 -28.569 10.524 1.00 1.05 O ATOM 0 H GLU A 11 12.078 -27.969 8.566 1.00 0.32 H new ATOM 0 HA GLU A 11 12.175 -30.705 8.816 1.00 0.37 H new ATOM 0 HB2 GLU A 11 12.597 -28.546 10.938 1.00 0.42 H new ATOM 0 HB3 GLU A 11 13.140 -30.205 11.095 1.00 0.42 H new ATOM 0 HG2 GLU A 11 14.188 -29.633 8.632 1.00 0.74 H new ATOM 0 HG3 GLU A 11 14.192 -28.021 9.319 1.00 0.74 H new ATOM 173 N ILE A 12 9.843 -29.369 10.736 1.00 0.22 N ATOM 174 CA ILE A 12 8.659 -29.688 11.527 1.00 0.19 C ATOM 175 C ILE A 12 7.446 -29.889 10.625 1.00 0.18 C ATOM 176 O ILE A 12 6.555 -30.681 10.934 1.00 0.28 O ATOM 177 CB ILE A 12 8.376 -28.561 12.520 1.00 0.20 C ATOM 178 CG1 ILE A 12 7.305 -29.016 13.515 1.00 0.22 C ATOM 179 CG2 ILE A 12 7.876 -27.328 11.765 1.00 0.20 C ATOM 180 CD1 ILE A 12 7.047 -27.906 14.536 1.00 0.27 C ATOM 0 H ILE A 12 10.021 -28.371 10.620 1.00 0.22 H new ATOM 0 HA ILE A 12 8.849 -30.614 12.070 1.00 0.19 H new ATOM 0 HB ILE A 12 9.291 -28.312 13.057 1.00 0.20 H new ATOM 0 HG12 ILE A 12 6.383 -29.259 12.986 1.00 0.22 H new ATOM 0 HG13 ILE A 12 7.629 -29.924 14.024 1.00 0.22 H new ATOM 0 HG21 ILE A 12 7.674 -26.525 12.473 1.00 0.20 H new ATOM 0 HG22 ILE A 12 8.636 -27.003 11.055 1.00 0.20 H new ATOM 0 HG23 ILE A 12 6.961 -27.577 11.228 1.00 0.20 H new ATOM 0 HD11 ILE A 12 6.284 -28.232 15.243 1.00 0.27 H new ATOM 0 HD12 ILE A 12 7.969 -27.684 15.073 1.00 0.27 H new ATOM 0 HD13 ILE A 12 6.704 -27.010 14.020 1.00 0.27 H new ATOM 192 N GLY A 13 7.415 -29.165 9.511 1.00 0.17 N ATOM 193 CA GLY A 13 6.303 -29.271 8.573 1.00 0.18 C ATOM 194 C GLY A 13 6.395 -30.555 7.756 1.00 0.23 C ATOM 195 O GLY A 13 5.462 -30.909 7.035 1.00 0.27 O ATOM 0 H GLY A 13 8.141 -28.503 9.237 1.00 0.17 H new ATOM 0 HA2 GLY A 13 5.360 -29.250 9.119 1.00 0.18 H new ATOM 0 HA3 GLY A 13 6.304 -28.410 7.905 1.00 0.18 H new ATOM 199 N MET A 14 7.523 -31.247 7.871 1.00 0.26 N ATOM 200 CA MET A 14 7.721 -32.489 7.133 1.00 0.32 C ATOM 201 C MET A 14 7.909 -33.663 8.090 1.00 0.35 C ATOM 202 O MET A 14 7.500 -34.787 7.795 1.00 0.44 O ATOM 203 CB MET A 14 8.947 -32.367 6.225 1.00 0.34 C ATOM 204 CG MET A 14 8.595 -31.517 5.004 1.00 0.34 C ATOM 205 SD MET A 14 8.003 -29.895 5.548 1.00 0.33 S ATOM 206 CE MET A 14 6.382 -29.962 4.747 1.00 0.36 C ATOM 0 H MET A 14 8.308 -30.973 8.462 1.00 0.26 H new ATOM 0 HA MET A 14 6.834 -32.671 6.526 1.00 0.32 H new ATOM 0 HB2 MET A 14 9.774 -31.913 6.771 1.00 0.34 H new ATOM 0 HB3 MET A 14 9.279 -33.356 5.909 1.00 0.34 H new ATOM 0 HG2 MET A 14 9.470 -31.401 4.364 1.00 0.34 H new ATOM 0 HG3 MET A 14 7.829 -32.015 4.410 1.00 0.34 H new ATOM 0 HE1 MET A 14 5.707 -29.258 5.233 1.00 0.36 H new ATOM 0 HE2 MET A 14 6.485 -29.698 3.694 1.00 0.36 H new ATOM 0 HE3 MET A 14 5.977 -30.970 4.830 1.00 0.36 H new