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+ 178:sc= -0.0191 (180deg=-0.0355) USER MOD Single : A 4 THR OG1 : rot 144:sc= -0.744! USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= -0.0261 (180deg=-0.177) USER MOD Single : A 6 SER OG : rot 180:sc= -0.254 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.313 0.010 2.637 1.00 0.00 N ATOM 2 CA GLY A 1 -8.613 -0.890 3.513 1.00 0.00 C ATOM 3 C GLY A 1 -7.552 -1.683 2.798 1.00 0.00 C ATOM 4 O GLY A 1 -7.759 -2.853 2.477 1.00 0.00 O ATOM 0 H2 GLY A 1 -10.055 0.507 3.170 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.154 -0.321 4.321 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.327 -1.575 3.971 1.00 0.00 H new ATOM 8 N ARG A 2 -6.432 -1.049 2.535 1.00 0.00 N ATOM 9 CA ARG A 2 -5.297 -1.681 1.886 1.00 0.00 C ATOM 10 C ARG A 2 -4.092 -0.778 1.970 1.00 0.00 C ATOM 11 O ARG A 2 -4.176 0.392 1.631 1.00 0.00 O ATOM 12 CB ARG A 2 -5.590 -2.007 0.409 1.00 0.00 C ATOM 13 CG ARG A 2 -4.406 -2.601 -0.366 1.00 0.00 C ATOM 14 CD ARG A 2 -3.948 -3.920 0.226 1.00 0.00 C ATOM 15 NE ARG A 2 -2.823 -4.507 -0.508 1.00 0.00 N ATOM 16 CZ ARG A 2 -2.120 -5.574 -0.099 1.00 0.00 C ATOM 17 NH1 ARG A 2 -2.433 -6.172 1.052 1.00 0.00 N ATOM 18 NH2 ARG A 2 -1.113 -6.053 -0.845 1.00 0.00 N ATOM 0 H ARG A 2 -6.278 -0.068 2.767 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.100 -2.619 2.406 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.424 -2.708 0.365 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.914 -1.095 -0.093 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.692 -2.750 -1.407 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.577 -1.893 -0.361 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.658 -3.766 1.265 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.782 -4.622 0.228 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.556 -4.074 -1.392 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.204 -5.818 1.618 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.901 -6.983 1.366 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.877 -5.605 -1.731 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.584 -6.865 -0.527 1.00 0.00 H new ATOM 32 N ALA A 3 -3.008 -1.325 2.443 1.00 0.00 N ATOM 33 CA ALA A 3 -1.732 -0.659 2.511 1.00 0.00 C ATOM 34 C ALA A 3 -0.634 -1.632 2.222 1.00 0.00 C ATOM 35 O ALA A 3 -0.638 -2.765 2.722 1.00 0.00 O ATOM 36 CB ALA A 3 -1.524 0.025 3.875 1.00 0.00 C ATOM 0 H ALA A 3 -2.984 -2.278 2.805 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.713 0.125 1.754 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.552 0.517 3.891 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.308 0.765 4.034 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.565 -0.723 4.667 1.00 0.00 H new ATOM 41 N THR A 4 0.273 -1.239 1.395 1.00 0.00 N ATOM 42 CA THR A 4 1.373 -2.069 1.097 1.00 0.00 C ATOM 43 C THR A 4 2.532 -1.717 1.998 1.00 0.00 C ATOM 44 O THR A 4 2.952 -0.562 2.077 1.00 0.00 O ATOM 45 CB THR A 4 1.761 -1.997 -0.398 1.00 0.00 C ATOM 46 OG1 THR A 4 1.965 -0.640 -0.799 1.00 0.00 O ATOM 47 CG2 THR A 4 0.668 -2.613 -1.256 1.00 0.00 C ATOM 0 H THR A 4 0.268 -0.340 0.913 1.00 0.00 H new ATOM 0 HA THR A 4 1.089 -3.104 1.286 1.00 0.00 H new ATOM 0 HB THR A 4 2.688 -2.554 -0.535 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.697 -0.598 -1.450 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.954 -2.556 -2.306 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.529 -3.657 -0.974 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.264 -2.069 -1.104 1.00 0.00 H new ATOM 55 N LYS A 5 3.021 -2.708 2.711 1.00 0.00 N ATOM 56 CA LYS A 5 4.132 -2.513 3.615 1.00 0.00 C ATOM 57 C LYS A 5 5.430 -2.609 2.834 1.00 0.00 C ATOM 58 O LYS A 5 6.519 -2.391 3.359 1.00 0.00 O ATOM 59 CB LYS A 5 4.095 -3.543 4.743 1.00 0.00 C ATOM 60 CG LYS A 5 2.797 -3.522 5.551 1.00 0.00 C ATOM 61 CD LYS A 5 2.830 -4.495 6.727 1.00 0.00 C ATOM 62 CE LYS A 5 3.908 -4.130 7.743 1.00 0.00 C ATOM 63 NZ LYS A 5 3.717 -2.776 8.309 1.00 0.00 N ATOM 0 H LYS A 5 2.663 -3.663 2.681 1.00 0.00 H new ATOM 0 HA LYS A 5 4.061 -1.525 4.070 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.233 -4.538 4.320 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.934 -3.363 5.415 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.619 -2.513 5.922 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.961 -3.773 4.898 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.857 -4.503 7.218 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.008 -5.505 6.357 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.904 -4.862 8.551 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.886 -4.186 7.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.355 -2.646 9.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.930 -2.063 7.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.731 -2.667 8.622 1.00 0.00 H new ATOM 77 N SER A 6 5.283 -2.943 1.588 1.00 0.00 N ATOM 78 CA SER A 6 6.344 -3.026 0.659 1.00 0.00 C ATOM 79 C SER A 6 6.525 -1.667 -0.017 1.00 0.00 C ATOM 80 O SER A 6 5.671 -0.777 0.122 1.00 0.00 O ATOM 81 CB SER A 6 5.969 -4.096 -0.353 1.00 0.00 C ATOM 82 OG SER A 6 4.614 -3.931 -0.790 1.00 0.00 O ATOM 0 H SER A 6 4.375 -3.173 1.183 1.00 0.00 H new ATOM 0 HA SER A 6 7.286 -3.287 1.142 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.641 -4.044 -1.210 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.095 -5.083 0.091 1.00 0.00 H new ATOM 0 HG SER A 6 4.393 -4.629 -1.442 1.00 0.00 H new ATOM 88 N ILE A 7 7.614 -1.484 -0.704 1.00 0.00 N ATOM 89 CA ILE A 7 7.852 -0.251 -1.408 1.00 0.00 C ATOM 90 C ILE A 7 7.585 -0.434 -2.902 1.00 0.00 C ATOM 91 O ILE A 7 7.981 -1.456 -3.484 1.00 0.00 O ATOM 92 CB ILE A 7 9.285 0.309 -1.162 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.364 -0.757 -1.450 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.407 0.845 0.259 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.789 -0.275 -1.258 1.00 0.00 C ATOM 0 H ILE A 7 8.358 -2.176 -0.794 1.00 0.00 H new ATOM 0 HA ILE A 7 7.157 0.489 -1.012 1.00 0.00 H new ATOM 0 HB ILE A 7 9.451 1.133 -1.856 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.193 -1.614 -0.799 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.247 -1.107 -2.476 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.413 1.233 0.416 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.682 1.645 0.410 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.213 0.041 0.969 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.481 -1.087 -1.482 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.983 0.562 -1.928 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.928 0.047 -0.226 1.00 0.00 H new ATOM 107 N PRO A 8 6.878 0.515 -3.543 1.00 0.00 N ATOM 108 CA PRO A 8 6.339 1.717 -2.895 1.00 0.00 C ATOM 109 C PRO A 8 4.985 1.455 -2.192 1.00 0.00 C ATOM 110 O PRO A 8 4.194 0.591 -2.629 1.00 0.00 O ATOM 111 CB PRO A 8 6.132 2.699 -4.071 1.00 0.00 C ATOM 112 CG PRO A 8 6.553 1.960 -5.308 1.00 0.00 C ATOM 113 CD PRO A 8 6.554 0.501 -4.962 1.00 0.00 C ATOM 0 HA PRO A 8 7.007 2.084 -2.116 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.090 3.012 -4.139 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.727 3.602 -3.935 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.867 2.162 -6.131 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.543 2.281 -5.632 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.586 0.038 -5.153 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.292 -0.053 -5.542 1.00 0.00 H new ATOM 121 N PRO A 9 4.710 2.172 -1.094 1.00 0.00 N ATOM 122 CA PRO A 9 3.462 2.034 -0.361 1.00 0.00 C ATOM 123 C PRO A 9 2.292 2.714 -1.084 1.00 0.00 C ATOM 124 O PRO A 9 2.369 3.895 -1.467 1.00 0.00 O ATOM 125 CB PRO A 9 3.744 2.722 0.971 1.00 0.00 C ATOM 126 CG PRO A 9 4.797 3.725 0.665 1.00 0.00 C ATOM 127 CD PRO A 9 5.609 3.160 -0.468 1.00 0.00 C ATOM 0 HA PRO A 9 3.166 0.991 -0.253 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.847 3.198 1.368 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.084 2.008 1.721 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.353 4.680 0.385 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.424 3.908 1.538 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.903 3.936 -1.175 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.526 2.693 -0.108 1.00 0.00 H new ATOM 135 N ARG A 10 1.258 1.958 -1.311 1.00 0.00 N ATOM 136 CA ARG A 10 0.042 2.439 -1.923 1.00 0.00 C ATOM 137 C ARG A 10 -1.079 2.136 -0.965 1.00 0.00 C ATOM 138 O ARG A 10 -1.247 0.974 -0.559 1.00 0.00 O ATOM 139 CB ARG A 10 -0.211 1.723 -3.266 1.00 0.00 C ATOM 140 CG ARG A 10 0.922 1.855 -4.281 1.00 0.00 C ATOM 141 CD ARG A 10 1.192 3.309 -4.645 1.00 0.00 C ATOM 142 NE ARG A 10 0.056 3.946 -5.319 1.00 0.00 N ATOM 143 CZ ARG A 10 -0.115 5.269 -5.468 1.00 0.00 C ATOM 144 NH1 ARG A 10 0.806 6.121 -5.010 1.00 0.00 N ATOM 145 NH2 ARG A 10 -1.201 5.725 -6.092 1.00 0.00 N ATOM 0 H ARG A 10 1.230 0.967 -1.072 1.00 0.00 H new ATOM 0 HA ARG A 10 0.113 3.508 -2.126 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.385 0.665 -3.071 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.125 2.120 -3.708 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.829 1.409 -3.873 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.669 1.296 -5.182 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.431 3.867 -3.740 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.068 3.360 -5.292 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.662 3.334 -5.706 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.642 5.767 -4.545 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.673 7.126 -5.125 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.895 5.070 -6.452 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.338 6.729 -6.209 1.00 0.00 H new ATOM 159 N ALA A 11 -1.800 3.141 -0.544 1.00 0.00 N ATOM 160 CA ALA A 11 -2.848 2.905 0.404 1.00 0.00 C ATOM 161 C ALA A 11 -4.191 3.285 -0.155 1.00 0.00 C ATOM 162 O ALA A 11 -4.325 4.246 -0.928 1.00 0.00 O ATOM 163 CB ALA A 11 -2.600 3.578 1.771 1.00 0.00 C ATOM 0 H ALA A 11 -1.683 4.111 -0.837 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.847 1.831 0.590 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.432 3.359 2.441 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.676 3.195 2.203 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.518 4.656 1.636 1.00 0.00 H new ATOM 168 N PHE A 12 -5.172 2.528 0.222 1.00 0.00 N ATOM 169 CA PHE A 12 -6.524 2.704 -0.234 1.00 0.00 C ATOM 170 C PHE A 12 -7.428 2.881 0.971 1.00 0.00 C ATOM 171 O PHE A 12 -7.325 2.100 1.938 1.00 0.00 O ATOM 172 CB PHE A 12 -6.980 1.483 -1.038 1.00 0.00 C ATOM 173 CG PHE A 12 -6.208 1.211 -2.306 1.00 0.00 C ATOM 174 CD1 PHE A 12 -5.022 0.492 -2.281 1.00 0.00 C ATOM 175 CD2 PHE A 12 -6.685 1.657 -3.524 1.00 0.00 C ATOM 176 CE1 PHE A 12 -4.328 0.229 -3.440 1.00 0.00 C ATOM 177 CE2 PHE A 12 -5.994 1.399 -4.688 1.00 0.00 C ATOM 178 CZ PHE A 12 -4.816 0.684 -4.648 1.00 0.00 C ATOM 0 H PHE A 12 -5.058 1.750 0.871 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.575 3.583 -0.876 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.913 0.603 -0.398 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.032 1.612 -1.295 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.637 0.133 -1.338 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.609 2.214 -3.564 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.405 -0.331 -3.404 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.376 1.757 -5.633 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.276 0.480 -5.561 1.00 0.00 H new ATOM 188 N PRO A 13 -8.324 3.888 0.950 1.00 0.00 N ATOM 189 CA PRO A 13 -9.237 4.179 2.069 1.00 0.00 C ATOM 190 C PRO A 13 -10.213 3.035 2.370 1.00 0.00 C ATOM 191 O PRO A 13 -10.777 2.967 3.463 1.00 0.00 O ATOM 192 CB PRO A 13 -9.999 5.431 1.617 1.00 0.00 C ATOM 193 CG PRO A 13 -9.838 5.471 0.137 1.00 0.00 C ATOM 194 CD PRO A 13 -8.502 4.852 -0.156 1.00 0.00 C ATOM 0 HA PRO A 13 -8.682 4.317 2.997 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.051 5.375 1.898 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.592 6.329 2.082 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.639 4.920 -0.357 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.881 6.496 -0.232 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.492 4.357 -1.127 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.708 5.598 -0.171 1.00 0.00 H new ATOM 202 N ASP A 14 -10.400 2.131 1.412 1.00 0.00 N ATOM 203 CA ASP A 14 -11.283 0.976 1.615 1.00 0.00 C ATOM 204 C ASP A 14 -10.624 -0.054 2.529 1.00 0.00 C ATOM 205 O ASP A 14 -11.303 -0.881 3.143 1.00 0.00 O ATOM 206 CB ASP A 14 -11.708 0.318 0.283 1.00 0.00 C ATOM 207 CG ASP A 14 -10.572 -0.338 -0.471 1.00 0.00 C ATOM 208 OD1 ASP A 14 -9.838 0.363 -1.191 1.00 0.00 O ATOM 209 OD2 ASP A 14 -10.402 -1.568 -0.382 1.00 0.00 O ATOM 0 H ASP A 14 -9.958 2.171 0.494 1.00 0.00 H new ATOM 0 HA ASP A 14 -12.188 1.350 2.094 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.474 -0.430 0.488 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.164 1.075 -0.355 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.048 2.328 3.328 1.00 0.00 N HETATM 216 C WMH A 101 -1.987 1.472 3.912 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.269 3.246 2.399 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.070 3.796 2.080 1.00 0.00 C HETATM 219 N1 WMH A 101 0.869 3.222 2.819 1.00 0.00 N HETATM 220 N2 WMH A 101 0.337 2.337 3.584 1.00 0.00 N