USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 110 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 165:sc= -0.0589 (180deg=-0.212) USER MOD Single : A 4 THR OG1 : rot 106:sc= 0.288 USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= -0.0105 (180deg=-0.135) USER MOD Single : A 6 SER OG : rot 180:sc= -0.951 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.989 0.594 3.190 1.00 0.00 N ATOM 2 CA GLY A 1 -8.310 0.367 4.448 1.00 0.00 C ATOM 3 C GLY A 1 -7.194 -0.637 4.329 1.00 0.00 C ATOM 4 O GLY A 1 -6.922 -1.402 5.263 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.890 1.083 3.365 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.907 1.311 4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.030 0.018 5.188 1.00 0.00 H new ATOM 8 N ARG A 2 -6.540 -0.645 3.200 1.00 0.00 N ATOM 9 CA ARG A 2 -5.450 -1.558 2.948 1.00 0.00 C ATOM 10 C ARG A 2 -4.258 -0.836 2.377 1.00 0.00 C ATOM 11 O ARG A 2 -4.393 0.009 1.504 1.00 0.00 O ATOM 12 CB ARG A 2 -5.896 -2.702 2.051 1.00 0.00 C ATOM 13 CG ARG A 2 -6.655 -3.799 2.789 1.00 0.00 C ATOM 14 CD ARG A 2 -7.385 -4.715 1.829 1.00 0.00 C ATOM 15 NE ARG A 2 -6.535 -5.198 0.742 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.772 -4.963 -0.551 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.765 -4.149 -0.909 1.00 0.00 N ATOM 18 NH2 ARG A 2 -5.999 -5.512 -1.477 1.00 0.00 N ATOM 0 H ARG A 2 -6.746 -0.017 2.423 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.142 -1.989 3.901 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.529 -2.305 1.258 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.020 -3.138 1.571 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.958 -4.383 3.391 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.370 -3.348 3.477 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.781 -5.568 2.380 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.238 -4.184 1.407 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.711 -5.748 0.986 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.344 -3.706 -0.195 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.946 -3.969 -1.897 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.223 -6.114 -1.202 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.180 -5.332 -2.465 1.00 0.00 H new ATOM 32 N ALA A 3 -3.109 -1.171 2.890 1.00 0.00 N ATOM 33 CA ALA A 3 -1.847 -0.570 2.524 1.00 0.00 C ATOM 34 C ALA A 3 -0.855 -1.650 2.162 1.00 0.00 C ATOM 35 O ALA A 3 -0.953 -2.782 2.660 1.00 0.00 O ATOM 36 CB ALA A 3 -1.319 0.267 3.701 1.00 0.00 C ATOM 0 H ALA A 3 -3.016 -1.896 3.601 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.987 0.080 1.661 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.367 0.721 3.426 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.038 1.050 3.942 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.177 -0.376 4.570 1.00 0.00 H new ATOM 41 N THR A 4 0.053 -1.345 1.281 1.00 0.00 N ATOM 42 CA THR A 4 1.072 -2.285 0.921 1.00 0.00 C ATOM 43 C THR A 4 2.228 -2.172 1.901 1.00 0.00 C ATOM 44 O THR A 4 2.524 -1.074 2.409 1.00 0.00 O ATOM 45 CB THR A 4 1.589 -2.051 -0.530 1.00 0.00 C ATOM 46 OG1 THR A 4 2.146 -0.729 -0.658 1.00 0.00 O ATOM 47 CG2 THR A 4 0.465 -2.227 -1.543 1.00 0.00 C ATOM 0 H THR A 4 0.108 -0.449 0.797 1.00 0.00 H new ATOM 0 HA THR A 4 0.639 -3.285 0.961 1.00 0.00 H new ATOM 0 HB THR A 4 2.364 -2.791 -0.731 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.123 -0.789 -0.702 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.851 -2.058 -2.548 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.067 -3.239 -1.472 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.329 -1.509 -1.334 1.00 0.00 H new ATOM 55 N LYS A 5 2.840 -3.285 2.221 1.00 0.00 N ATOM 56 CA LYS A 5 4.023 -3.270 3.054 1.00 0.00 C ATOM 57 C LYS A 5 5.232 -3.111 2.158 1.00 0.00 C ATOM 58 O LYS A 5 6.337 -2.806 2.608 1.00 0.00 O ATOM 59 CB LYS A 5 4.134 -4.535 3.915 1.00 0.00 C ATOM 60 CG LYS A 5 3.004 -4.685 4.933 1.00 0.00 C ATOM 61 CD LYS A 5 3.197 -5.885 5.863 1.00 0.00 C ATOM 62 CE LYS A 5 4.420 -5.736 6.776 1.00 0.00 C ATOM 63 NZ LYS A 5 4.356 -4.528 7.637 1.00 0.00 N ATOM 0 H LYS A 5 2.542 -4.213 1.919 1.00 0.00 H new ATOM 0 HA LYS A 5 3.961 -2.433 3.750 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.142 -5.408 3.263 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.088 -4.522 4.443 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.937 -3.776 5.530 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.057 -4.790 4.404 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.305 -6.012 6.476 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.304 -6.790 5.265 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.506 -6.621 7.407 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.321 -5.692 6.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.105 -4.575 8.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.490 -3.678 7.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.428 -4.484 8.105 1.00 0.00 H new ATOM 77 N SER A 6 4.999 -3.295 0.884 1.00 0.00 N ATOM 78 CA SER A 6 5.991 -3.137 -0.117 1.00 0.00 C ATOM 79 C SER A 6 6.171 -1.658 -0.435 1.00 0.00 C ATOM 80 O SER A 6 5.220 -0.866 -0.297 1.00 0.00 O ATOM 81 CB SER A 6 5.546 -3.901 -1.357 1.00 0.00 C ATOM 82 OG SER A 6 4.220 -3.523 -1.740 1.00 0.00 O ATOM 0 H SER A 6 4.087 -3.566 0.517 1.00 0.00 H new ATOM 0 HA SER A 6 6.947 -3.529 0.230 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.236 -3.704 -2.178 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.581 -4.973 -1.161 1.00 0.00 H new ATOM 0 HG SER A 6 3.955 -4.024 -2.539 1.00 0.00 H new ATOM 88 N ILE A 7 7.370 -1.280 -0.814 1.00 0.00 N ATOM 89 CA ILE A 7 7.644 0.078 -1.215 1.00 0.00 C ATOM 90 C ILE A 7 7.534 0.181 -2.740 1.00 0.00 C ATOM 91 O ILE A 7 7.970 -0.739 -3.454 1.00 0.00 O ATOM 92 CB ILE A 7 9.043 0.572 -0.737 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.171 -0.347 -1.254 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.076 0.672 0.785 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.568 0.111 -0.892 1.00 0.00 C ATOM 0 H ILE A 7 8.178 -1.902 -0.853 1.00 0.00 H new ATOM 0 HA ILE A 7 6.907 0.724 -0.739 1.00 0.00 H new ATOM 0 HB ILE A 7 9.213 1.564 -1.154 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.016 -1.350 -0.856 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.095 -0.419 -2.339 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.059 1.018 1.106 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.316 1.378 1.120 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.877 -0.308 1.218 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.297 -0.592 -1.295 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.747 1.100 -1.313 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.667 0.155 0.193 1.00 0.00 H new ATOM 107 N PRO A 8 6.917 1.246 -3.277 1.00 0.00 N ATOM 108 CA PRO A 8 6.329 2.338 -2.489 1.00 0.00 C ATOM 109 C PRO A 8 5.015 1.919 -1.823 1.00 0.00 C ATOM 110 O PRO A 8 4.257 1.105 -2.384 1.00 0.00 O ATOM 111 CB PRO A 8 6.055 3.444 -3.531 1.00 0.00 C ATOM 112 CG PRO A 8 6.655 2.954 -4.808 1.00 0.00 C ATOM 113 CD PRO A 8 6.726 1.464 -4.706 1.00 0.00 C ATOM 0 HA PRO A 8 6.990 2.651 -1.681 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.985 3.620 -3.643 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.503 4.390 -3.225 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.047 3.255 -5.661 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.647 3.379 -4.957 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.814 0.990 -5.069 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.551 1.058 -5.291 1.00 0.00 H new ATOM 121 N PRO A 9 4.747 2.429 -0.612 1.00 0.00 N ATOM 122 CA PRO A 9 3.532 2.110 0.111 1.00 0.00 C ATOM 123 C PRO A 9 2.301 2.748 -0.532 1.00 0.00 C ATOM 124 O PRO A 9 2.147 3.980 -0.557 1.00 0.00 O ATOM 125 CB PRO A 9 3.773 2.669 1.517 1.00 0.00 C ATOM 126 CG PRO A 9 4.791 3.743 1.338 1.00 0.00 C ATOM 127 CD PRO A 9 5.618 3.355 0.142 1.00 0.00 C ATOM 0 HA PRO A 9 3.329 1.039 0.113 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.853 3.065 1.947 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.133 1.894 2.193 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.312 4.709 1.181 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.415 3.838 2.227 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.887 4.226 -0.456 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.549 2.873 0.440 1.00 0.00 H new ATOM 135 N ARG A 10 1.471 1.919 -1.094 1.00 0.00 N ATOM 136 CA ARG A 10 0.244 2.355 -1.692 1.00 0.00 C ATOM 137 C ARG A 10 -0.855 2.080 -0.717 1.00 0.00 C ATOM 138 O ARG A 10 -0.918 0.980 -0.148 1.00 0.00 O ATOM 139 CB ARG A 10 -0.045 1.597 -2.986 1.00 0.00 C ATOM 140 CG ARG A 10 0.983 1.783 -4.085 1.00 0.00 C ATOM 141 CD ARG A 10 0.548 1.068 -5.356 1.00 0.00 C ATOM 142 NE ARG A 10 -0.728 1.591 -5.866 1.00 0.00 N ATOM 143 CZ ARG A 10 -1.395 1.131 -6.931 1.00 0.00 C ATOM 144 NH1 ARG A 10 -0.894 0.156 -7.685 1.00 0.00 N ATOM 145 NH2 ARG A 10 -2.559 1.669 -7.254 1.00 0.00 N ATOM 0 H ARG A 10 1.628 0.913 -1.151 1.00 0.00 H new ATOM 0 HA ARG A 10 0.317 3.416 -1.932 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.120 0.534 -2.757 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.018 1.912 -3.363 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.118 2.846 -4.288 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.948 1.396 -3.756 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.318 1.181 -6.119 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.450 0.001 -5.158 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.142 2.375 -5.362 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.012 -0.253 -7.455 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.416 -0.183 -8.493 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.943 2.429 -6.693 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.073 1.324 -8.064 1.00 0.00 H new ATOM 159 N ALA A 11 -1.688 3.050 -0.473 1.00 0.00 N ATOM 160 CA ALA A 11 -2.772 2.841 0.425 1.00 0.00 C ATOM 161 C ALA A 11 -4.060 3.057 -0.286 1.00 0.00 C ATOM 162 O ALA A 11 -4.218 4.020 -1.053 1.00 0.00 O ATOM 163 CB ALA A 11 -2.681 3.687 1.706 1.00 0.00 C ATOM 0 H ALA A 11 -1.634 3.983 -0.882 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.716 1.807 0.764 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.540 3.476 2.343 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.764 3.441 2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.675 4.745 1.444 1.00 0.00 H new ATOM 168 N PHE A 12 -4.961 2.175 -0.064 1.00 0.00 N ATOM 169 CA PHE A 12 -6.218 2.186 -0.730 1.00 0.00 C ATOM 170 C PHE A 12 -7.316 2.539 0.263 1.00 0.00 C ATOM 171 O PHE A 12 -7.269 2.100 1.424 1.00 0.00 O ATOM 172 CB PHE A 12 -6.461 0.823 -1.388 1.00 0.00 C ATOM 173 CG PHE A 12 -5.399 0.433 -2.389 1.00 0.00 C ATOM 174 CD1 PHE A 12 -5.497 0.828 -3.711 1.00 0.00 C ATOM 175 CD2 PHE A 12 -4.306 -0.327 -2.003 1.00 0.00 C ATOM 176 CE1 PHE A 12 -4.527 0.471 -4.628 1.00 0.00 C ATOM 177 CE2 PHE A 12 -3.332 -0.684 -2.914 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.445 -0.286 -4.229 1.00 0.00 C ATOM 0 H PHE A 12 -4.848 1.408 0.598 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.222 2.942 -1.516 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.514 0.059 -0.612 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.430 0.838 -1.887 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.341 1.422 -4.030 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.215 -0.644 -0.975 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.616 0.785 -5.658 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.484 -1.273 -2.597 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.687 -0.566 -4.946 1.00 0.00 H new ATOM 188 N PRO A 13 -8.326 3.324 -0.178 1.00 0.00 N ATOM 189 CA PRO A 13 -9.399 3.857 0.691 1.00 0.00 C ATOM 190 C PRO A 13 -10.305 2.796 1.331 1.00 0.00 C ATOM 191 O PRO A 13 -11.205 3.128 2.115 1.00 0.00 O ATOM 192 CB PRO A 13 -10.201 4.767 -0.245 1.00 0.00 C ATOM 193 CG PRO A 13 -9.922 4.250 -1.608 1.00 0.00 C ATOM 194 CD PRO A 13 -8.503 3.771 -1.577 1.00 0.00 C ATOM 0 HA PRO A 13 -8.969 4.363 1.555 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.266 4.728 -0.018 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.892 5.808 -0.146 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.603 3.439 -1.866 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.056 5.030 -2.358 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.337 2.958 -2.283 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.804 4.566 -1.837 1.00 0.00 H new ATOM 202 N ASP A 14 -10.089 1.540 1.004 1.00 0.00 N ATOM 203 CA ASP A 14 -10.840 0.465 1.632 1.00 0.00 C ATOM 204 C ASP A 14 -10.199 0.100 2.966 1.00 0.00 C ATOM 205 O ASP A 14 -10.794 -0.592 3.780 1.00 0.00 O ATOM 206 CB ASP A 14 -10.969 -0.772 0.719 1.00 0.00 C ATOM 207 CG ASP A 14 -9.666 -1.481 0.423 1.00 0.00 C ATOM 208 OD1 ASP A 14 -8.830 -0.912 -0.291 1.00 0.00 O ATOM 209 OD2 ASP A 14 -9.495 -2.651 0.847 1.00 0.00 O ATOM 0 H ASP A 14 -9.405 1.235 0.312 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.854 0.824 1.809 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.654 -1.480 1.185 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.421 -0.465 -0.224 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.069 2.652 3.315 1.00 0.00 N HETATM 216 C WMH A 101 -1.916 1.662 3.797 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.366 3.562 2.416 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.254 4.302 2.192 1.00 0.00 C HETATM 219 N1 WMH A 101 0.716 3.834 2.975 1.00 0.00 N HETATM 220 N2 WMH A 101 0.271 2.845 3.667 1.00 0.00 N