USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 112 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.422 (180deg=-0.422) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.785 -3.122 -1.213 1.00 0.00 N ATOM 2 CA GLY A 1 1.698 -2.725 -0.156 1.00 0.00 C ATOM 3 C GLY A 1 1.226 -3.162 1.217 1.00 0.00 C ATOM 4 O GLY A 1 0.130 -3.705 1.354 1.00 0.00 O ATOM 0 H3 GLY A 1 1.154 -2.799 -2.130 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.682 -3.152 -0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.813 -1.641 -0.169 1.00 0.00 H new ATOM 8 N PRO A 2 2.040 -2.939 2.264 1.00 0.00 N ATOM 9 CA PRO A 2 1.683 -3.322 3.631 1.00 0.00 C ATOM 10 C PRO A 2 0.599 -2.416 4.224 1.00 0.00 C ATOM 11 O PRO A 2 -0.590 -2.695 4.078 1.00 0.00 O ATOM 12 CB PRO A 2 3.005 -3.189 4.393 1.00 0.00 C ATOM 13 CG PRO A 2 3.792 -2.178 3.629 1.00 0.00 C ATOM 14 CD PRO A 2 3.368 -2.302 2.190 1.00 0.00 C ATOM 0 HA PRO A 2 1.257 -4.324 3.684 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.837 -2.865 5.420 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.530 -4.143 4.442 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.600 -1.173 4.004 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.862 -2.359 3.735 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.317 -1.328 1.703 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.070 -2.908 1.618 1.00 0.00 H new ATOM 22 N LYS A 3 1.006 -1.335 4.888 1.00 0.00 N ATOM 23 CA LYS A 3 0.054 -0.407 5.489 1.00 0.00 C ATOM 24 C LYS A 3 -0.328 0.697 4.508 1.00 0.00 C ATOM 25 O LYS A 3 0.254 1.782 4.524 1.00 0.00 O ATOM 26 CB LYS A 3 0.640 0.206 6.761 1.00 0.00 C ATOM 27 CG LYS A 3 -0.388 0.930 7.616 1.00 0.00 C ATOM 28 CD LYS A 3 -0.167 0.669 9.097 1.00 0.00 C ATOM 29 CE LYS A 3 1.042 1.425 9.622 1.00 0.00 C ATOM 30 NZ LYS A 3 0.816 1.947 10.998 1.00 0.00 N ATOM 0 H LYS A 3 1.985 -1.082 5.022 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.846 -0.967 5.744 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.104 -0.582 7.354 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.430 0.905 6.487 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.333 2.001 7.423 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.390 0.606 7.334 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.054 0.966 9.656 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.029 -0.400 9.263 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.910 0.766 9.622 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.271 2.254 8.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.664 2.456 11.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.003 2.596 10.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.623 1.154 11.643 1.00 0.00 H new ATOM 44 N GLY A 4 -1.307 0.415 3.655 1.00 0.00 N ATOM 45 CA GLY A 4 -1.746 1.397 2.682 1.00 0.00 C ATOM 46 C GLY A 4 -3.229 1.297 2.380 1.00 0.00 C ATOM 47 O GLY A 4 -3.997 0.761 3.178 1.00 0.00 O ATOM 0 H GLY A 4 -1.804 -0.475 3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.521 2.397 3.054 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.181 1.266 1.759 1.00 0.00 H new ATOM 51 N ASP A 5 -3.632 1.819 1.225 1.00 0.00 N ATOM 52 CA ASP A 5 -5.033 1.790 0.819 1.00 0.00 C ATOM 53 C ASP A 5 -5.237 0.909 -0.413 1.00 0.00 C ATOM 54 O ASP A 5 -6.362 0.516 -0.722 1.00 0.00 O ATOM 55 CB ASP A 5 -5.529 3.208 0.532 1.00 0.00 C ATOM 56 CG ASP A 5 -5.174 4.180 1.640 1.00 0.00 C ATOM 57 OD1 ASP A 5 -6.098 4.812 2.194 1.00 0.00 O ATOM 58 OD2 ASP A 5 -3.972 4.309 1.954 1.00 0.00 O ATOM 0 H ASP A 5 -3.008 2.267 0.554 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.610 1.365 1.640 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.098 3.558 -0.406 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.611 3.192 0.399 1.00 0.00 H new ATOM 63 N PHE A 6 -4.149 0.603 -1.115 1.00 0.00 N ATOM 64 CA PHE A 6 -4.220 -0.229 -2.312 1.00 0.00 C ATOM 65 C PHE A 6 -3.601 -1.602 -2.056 1.00 0.00 C ATOM 66 O PHE A 6 -2.400 -1.794 -2.243 1.00 0.00 O ATOM 67 CB PHE A 6 -3.504 0.456 -3.480 1.00 0.00 C ATOM 68 CG PHE A 6 -3.742 1.939 -3.548 1.00 0.00 C ATOM 69 CD1 PHE A 6 -5.006 2.463 -3.329 1.00 0.00 C ATOM 70 CD2 PHE A 6 -2.700 2.808 -3.830 1.00 0.00 C ATOM 71 CE1 PHE A 6 -5.227 3.826 -3.389 1.00 0.00 C ATOM 72 CE2 PHE A 6 -2.915 4.172 -3.892 1.00 0.00 C ATOM 73 CZ PHE A 6 -4.179 4.682 -3.671 1.00 0.00 C ATOM 0 H PHE A 6 -3.209 0.918 -0.876 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.271 -0.364 -2.569 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.433 0.272 -3.396 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.833 0.001 -4.414 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.828 1.798 -3.109 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.709 2.415 -4.003 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.217 4.222 -3.216 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.095 4.839 -4.113 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.348 5.748 -3.718 1.00 0.00 H new ATOM 83 N PRO A 7 -4.418 -2.581 -1.623 1.00 0.00 N ATOM 84 CA PRO A 7 -3.949 -3.940 -1.339 1.00 0.00 C ATOM 85 C PRO A 7 -2.988 -4.469 -2.400 1.00 0.00 C ATOM 86 O PRO A 7 -3.371 -4.675 -3.552 1.00 0.00 O ATOM 87 CB PRO A 7 -5.241 -4.753 -1.334 1.00 0.00 C ATOM 88 CG PRO A 7 -6.283 -3.796 -0.869 1.00 0.00 C ATOM 89 CD PRO A 7 -5.867 -2.437 -1.374 1.00 0.00 C ATOM 0 HA PRO A 7 -3.385 -3.991 -0.408 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.471 -5.138 -2.327 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.166 -5.613 -0.668 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.264 -4.071 -1.257 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.357 -3.800 0.218 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.404 -2.167 -2.283 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.071 -1.658 -0.640 1.00 0.00 H new ATOM 97 N ASP A 8 -1.740 -4.692 -2.000 1.00 0.00 N ATOM 98 CA ASP A 8 -0.724 -5.203 -2.914 1.00 0.00 C ATOM 99 C ASP A 8 0.075 -6.332 -2.263 1.00 0.00 C ATOM 100 O ASP A 8 0.323 -7.367 -2.881 1.00 0.00 O ATOM 101 CB ASP A 8 0.208 -4.071 -3.366 1.00 0.00 C ATOM 102 CG ASP A 8 1.244 -3.695 -2.321 1.00 0.00 C ATOM 103 OD1 ASP A 8 2.440 -3.915 -2.511 1.00 0.00 O ATOM 0 H ASP A 8 -1.408 -4.527 -1.050 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.227 -5.608 -3.792 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.718 -4.372 -4.281 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.390 -3.192 -3.608 1.00 0.00 H new ATOM 108 N VAL A 9 0.470 -6.124 -1.011 1.00 0.00 N ATOM 109 CA VAL A 9 1.234 -7.120 -0.270 1.00 0.00 C ATOM 110 C VAL A 9 0.852 -7.106 1.208 1.00 0.00 C ATOM 111 O VAL A 9 1.706 -6.957 2.083 1.00 0.00 O ATOM 112 CB VAL A 9 2.753 -6.884 -0.407 1.00 0.00 C ATOM 113 CG1 VAL A 9 3.535 -7.967 0.323 1.00 0.00 C ATOM 114 CG2 VAL A 9 3.157 -6.829 -1.873 1.00 0.00 C ATOM 0 H VAL A 9 0.272 -5.271 -0.487 1.00 0.00 H new ATOM 0 HA VAL A 9 0.992 -8.093 -0.697 1.00 0.00 H new ATOM 0 HB VAL A 9 2.991 -5.924 0.051 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.603 -7.781 0.213 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.271 -7.956 1.381 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.291 -8.941 -0.101 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.231 -6.662 -1.948 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.902 -7.772 -2.356 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.628 -6.014 -2.366 1.00 0.00 H new ATOM 124 N GLY A 10 -0.441 -7.258 1.478 1.00 0.00 N ATOM 125 CA GLY A 10 -0.919 -7.257 2.848 1.00 0.00 C ATOM 126 C GLY A 10 -2.198 -6.459 3.011 1.00 0.00 C ATOM 127 O GLY A 10 -3.295 -6.988 2.831 1.00 0.00 O ATOM 0 H GLY A 10 -1.166 -7.382 0.772 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.090 -8.284 3.171 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.149 -6.842 3.499 1.00 0.00 H new ATOM 131 N ASP A 11 -2.057 -5.181 3.350 1.00 0.00 N ATOM 132 CA ASP A 11 -3.210 -4.308 3.533 1.00 0.00 C ATOM 133 C ASP A 11 -3.351 -3.347 2.356 1.00 0.00 C ATOM 134 O ASP A 11 -4.457 -3.092 1.879 1.00 0.00 O ATOM 135 CB ASP A 11 -3.083 -3.522 4.839 1.00 0.00 C ATOM 136 CG ASP A 11 -4.396 -3.437 5.593 1.00 0.00 C ATOM 137 OD1 ASP A 11 -4.361 -3.234 6.825 1.00 0.00 O ATOM 138 OD2 ASP A 11 -5.458 -3.571 4.951 1.00 0.00 O ATOM 0 H ASP A 11 -1.156 -4.728 3.503 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.103 -4.931 3.582 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.333 -3.995 5.473 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.727 -2.515 4.621 1.00 0.00 H new ATOM 143 N GLY A 12 -2.223 -2.820 1.891 1.00 0.00 N ATOM 144 CA GLY A 12 -2.242 -1.898 0.771 1.00 0.00 C ATOM 145 C GLY A 12 -1.024 -0.995 0.736 1.00 0.00 C ATOM 146 O GLY A 12 -0.268 -0.921 1.704 1.00 0.00 O ATOM 0 H GLY A 12 -1.296 -3.015 2.270 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.297 -2.464 -0.159 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.142 -1.285 0.825 1.00 0.00 H new ATOM 150 N ARG A 13 -0.835 -0.304 -0.385 1.00 0.00 N ATOM 151 CA ARG A 13 0.298 0.601 -0.546 1.00 0.00 C ATOM 152 C ARG A 13 -0.158 2.056 -0.480 1.00 0.00 C ATOM 153 O ARG A 13 -1.312 2.368 -0.774 1.00 0.00 O ATOM 154 CB ARG A 13 1.007 0.338 -1.877 1.00 0.00 C ATOM 155 CG ARG A 13 0.056 0.161 -3.049 1.00 0.00 C ATOM 156 CD ARG A 13 0.810 -0.026 -4.356 1.00 0.00 C ATOM 157 NE ARG A 13 0.058 0.483 -5.500 1.00 0.00 N ATOM 158 CZ ARG A 13 -1.056 -0.078 -5.964 1.00 0.00 C ATOM 159 NH1 ARG A 13 -1.549 -1.167 -5.387 1.00 0.00 N ATOM 160 NH2 ARG A 13 -1.679 0.451 -7.008 1.00 0.00 N ATOM 0 H ARG A 13 -1.452 -0.354 -1.195 1.00 0.00 H new ATOM 0 HA ARG A 13 0.996 0.417 0.271 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.682 1.167 -2.090 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.622 -0.557 -1.781 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.585 -0.702 -2.871 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.595 1.032 -3.125 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.770 0.486 -4.297 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.022 -1.085 -4.504 1.00 0.00 H new ATOM 0 HE ARG A 13 0.407 1.318 -5.971 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.074 -1.578 -4.584 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.403 -1.593 -5.747 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.304 1.288 -7.455 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.533 0.021 -7.364 1.00 0.00 H new ATOM 174 N ILE A 14 0.754 2.941 -0.093 1.00 0.00 N ATOM 175 CA ILE A 14 0.443 4.361 0.011 1.00 0.00 C ATOM 176 C ILE A 14 0.798 5.099 -1.276 1.00 0.00 C ATOM 177 O ILE A 14 0.157 6.087 -1.634 1.00 0.00 O ATOM 178 CB ILE A 14 1.189 5.014 1.193 1.00 0.00 C ATOM 179 CG1 ILE A 14 0.762 6.475 1.353 1.00 0.00 C ATOM 180 CG2 ILE A 14 2.694 4.915 0.995 1.00 0.00 C ATOM 181 CD1 ILE A 14 -0.727 6.650 1.563 1.00 0.00 C ATOM 0 H ILE A 14 1.714 2.700 0.154 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.631 4.439 0.183 1.00 0.00 H new ATOM 0 HB ILE A 14 0.928 4.477 2.105 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.294 6.910 2.199 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.064 7.033 0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.203 5.381 1.839 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.984 3.866 0.930 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.974 5.427 0.074 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.957 7.710 1.669 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.265 6.245 0.706 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.032 6.121 2.466 1.00 0.00 H new ATOM 193 N LEU A 15 1.824 4.613 -1.968 1.00 0.00 N ATOM 194 CA LEU A 15 2.263 5.227 -3.216 1.00 0.00 C ATOM 195 C LEU A 15 1.909 4.347 -4.410 1.00 0.00 C ATOM 196 O LEU A 15 2.009 3.122 -4.343 1.00 0.00 O ATOM 197 CB LEU A 15 3.773 5.480 -3.180 1.00 0.00 C ATOM 198 CG LEU A 15 4.183 6.881 -2.724 1.00 0.00 C ATOM 199 CD1 LEU A 15 5.681 6.940 -2.465 1.00 0.00 C ATOM 200 CD2 LEU A 15 3.778 7.918 -3.761 1.00 0.00 C ATOM 0 H LEU A 15 2.366 3.797 -1.686 1.00 0.00 H new ATOM 0 HA LEU A 15 1.745 6.180 -3.326 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.233 4.749 -2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.179 5.305 -4.176 1.00 0.00 H new ATOM 0 HG LEU A 15 3.665 7.106 -1.792 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.955 7.944 -2.141 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.944 6.224 -1.687 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.219 6.695 -3.381 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.077 8.909 -3.420 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.269 7.696 -4.708 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.697 7.893 -3.898 1.00 0.00 H new ATOM 212 N ALA A 16 1.495 4.980 -5.503 1.00 0.00 N ATOM 213 CA ALA A 16 1.125 4.256 -6.713 1.00 0.00 C ATOM 214 C ALA A 16 1.401 5.091 -7.958 1.00 0.00 C ATOM 215 O ALA A 16 0.499 5.728 -8.502 1.00 0.00 O ATOM 216 CB ALA A 16 -0.341 3.853 -6.659 1.00 0.00 C ATOM 0 H ALA A 16 1.407 5.994 -5.575 1.00 0.00 H new ATOM 0 HA ALA A 16 1.736 3.355 -6.769 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.604 3.313 -7.569 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.510 3.211 -5.794 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.961 4.746 -6.575 1.00 0.00 H new ATOM 222 N GLY A 17 2.653 5.085 -8.404 1.00 0.00 N ATOM 223 CA GLY A 17 3.024 5.846 -9.582 1.00 0.00 C ATOM 224 C GLY A 17 4.389 6.492 -9.449 1.00 0.00 C ATOM 225 O GLY A 17 5.256 6.229 -10.308 1.00 0.00 O ATOM 226 OXT GLY A 17 4.590 7.263 -8.487 1.00 0.00 O ATOM 0 H GLY A 17 3.417 4.567 -7.970 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.020 5.189 -10.452 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.276 6.618 -9.762 1.00 0.00 H new TER 230 GLY A 17