USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 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+ 160:sc= -0.294 (180deg=-0.471) USER MOD Single : A 4 THR OG1 : rot 105:sc= 0.55 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0284 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.444 -1.038 4.795 1.00 0.00 N ATOM 2 CA GLY A 1 -6.460 -1.805 5.516 1.00 0.00 C ATOM 3 C GLY A 1 -5.685 -2.652 4.561 1.00 0.00 C ATOM 4 O GLY A 1 -5.528 -3.855 4.756 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.186 -0.721 5.451 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.787 -1.137 6.054 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.949 -2.433 6.261 1.00 0.00 H new ATOM 8 N ARG A 2 -5.216 -2.023 3.524 1.00 0.00 N ATOM 9 CA ARG A 2 -4.540 -2.700 2.454 1.00 0.00 C ATOM 10 C ARG A 2 -3.274 -1.942 2.142 1.00 0.00 C ATOM 11 O ARG A 2 -3.341 -0.772 1.838 1.00 0.00 O ATOM 12 CB ARG A 2 -5.450 -2.660 1.240 1.00 0.00 C ATOM 13 CG ARG A 2 -5.000 -3.479 0.060 1.00 0.00 C ATOM 14 CD ARG A 2 -5.900 -3.224 -1.133 1.00 0.00 C ATOM 15 NE ARG A 2 -7.327 -3.385 -0.807 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.256 -3.841 -1.646 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.927 -4.233 -2.879 1.00 0.00 N ATOM 18 NH2 ARG A 2 -9.520 -3.892 -1.252 1.00 0.00 N ATOM 0 H ARG A 2 -5.292 -1.014 3.395 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.302 -3.729 2.723 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.441 -3.002 1.540 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.554 -1.623 0.921 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.970 -3.229 -0.193 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.017 -4.538 0.317 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.727 -2.214 -1.505 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.635 -3.910 -1.937 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.627 -3.128 0.133 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.956 -4.185 -3.187 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.647 -4.580 -3.513 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.775 -3.584 -0.314 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.239 -4.240 -1.887 1.00 0.00 H new ATOM 32 N CYS A 3 -2.153 -2.570 2.223 1.00 0.00 N ATOM 33 CA CYS A 3 -0.912 -1.891 1.933 1.00 0.00 C ATOM 34 C CYS A 3 -0.204 -2.582 0.794 1.00 0.00 C ATOM 35 O CYS A 3 -0.296 -3.813 0.654 1.00 0.00 O ATOM 36 CB CYS A 3 -0.015 -1.832 3.177 1.00 0.00 C ATOM 37 SG CYS A 3 -0.784 -1.003 4.627 1.00 0.00 S ATOM 0 H CYS A 3 -2.056 -3.551 2.486 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.136 -0.866 1.638 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.262 -2.848 3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.907 -1.309 2.921 1.00 0.00 H new ATOM 42 N THR A 4 0.437 -1.811 -0.055 1.00 0.00 N ATOM 43 CA THR A 4 1.196 -2.364 -1.143 1.00 0.00 C ATOM 44 C THR A 4 2.464 -3.006 -0.595 1.00 0.00 C ATOM 45 O THR A 4 3.032 -2.530 0.401 1.00 0.00 O ATOM 46 CB THR A 4 1.565 -1.271 -2.179 1.00 0.00 C ATOM 47 OG1 THR A 4 2.295 -0.219 -1.536 1.00 0.00 O ATOM 48 CG2 THR A 4 0.313 -0.695 -2.824 1.00 0.00 C ATOM 0 H THR A 4 0.445 -0.792 -0.008 1.00 0.00 H new ATOM 0 HA THR A 4 0.587 -3.115 -1.647 1.00 0.00 H new ATOM 0 HB THR A 4 2.181 -1.727 -2.954 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.244 -0.290 -1.769 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.595 0.070 -3.547 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.234 -1.490 -3.331 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.321 -0.252 -2.056 1.00 0.00 H new ATOM 56 N LYS A 5 2.890 -4.084 -1.206 1.00 0.00 N ATOM 57 CA LYS A 5 4.096 -4.768 -0.781 1.00 0.00 C ATOM 58 C LYS A 5 5.304 -4.101 -1.425 1.00 0.00 C ATOM 59 O LYS A 5 6.451 -4.251 -0.969 1.00 0.00 O ATOM 60 CB LYS A 5 4.026 -6.260 -1.132 1.00 0.00 C ATOM 61 CG LYS A 5 3.865 -6.551 -2.625 1.00 0.00 C ATOM 62 CD LYS A 5 3.667 -8.033 -2.896 1.00 0.00 C ATOM 63 CE LYS A 5 4.850 -8.864 -2.438 1.00 0.00 C ATOM 64 NZ LYS A 5 4.622 -10.306 -2.646 1.00 0.00 N ATOM 0 H LYS A 5 2.420 -4.512 -2.004 1.00 0.00 H new ATOM 0 HA LYS A 5 4.192 -4.696 0.302 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.933 -6.748 -0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.190 -6.708 -0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.012 -5.994 -3.013 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.747 -6.199 -3.161 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.766 -8.376 -2.387 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.509 -8.187 -3.963 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.743 -8.555 -2.982 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.039 -8.675 -1.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.453 -10.839 -2.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.785 -10.606 -2.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.467 -10.491 -3.658 1.00 0.00 H new ATOM 78 N SER A 6 5.027 -3.366 -2.473 1.00 0.00 N ATOM 79 CA SER A 6 6.007 -2.618 -3.183 1.00 0.00 C ATOM 80 C SER A 6 6.197 -1.277 -2.495 1.00 0.00 C ATOM 81 O SER A 6 5.216 -0.661 -2.052 1.00 0.00 O ATOM 82 CB SER A 6 5.501 -2.423 -4.606 1.00 0.00 C ATOM 83 OG SER A 6 4.164 -1.910 -4.591 1.00 0.00 O ATOM 0 H SER A 6 4.086 -3.276 -2.857 1.00 0.00 H new ATOM 0 HA SER A 6 6.965 -3.137 -3.202 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.156 -1.735 -5.141 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.528 -3.372 -5.142 1.00 0.00 H new ATOM 0 HG SER A 6 3.850 -1.787 -5.511 1.00 0.00 H new ATOM 89 N ILE A 7 7.427 -0.835 -2.385 1.00 0.00 N ATOM 90 CA ILE A 7 7.707 0.441 -1.766 1.00 0.00 C ATOM 91 C ILE A 7 7.500 1.567 -2.784 1.00 0.00 C ATOM 92 O ILE A 7 7.790 1.388 -3.976 1.00 0.00 O ATOM 93 CB ILE A 7 9.137 0.504 -1.164 1.00 0.00 C ATOM 94 CG1 ILE A 7 10.201 0.225 -2.238 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.261 -0.477 -0.003 1.00 0.00 C ATOM 96 CD1 ILE A 7 11.620 0.297 -1.734 1.00 0.00 C ATOM 0 H ILE A 7 8.250 -1.339 -2.715 1.00 0.00 H new ATOM 0 HA ILE A 7 7.011 0.567 -0.937 1.00 0.00 H new ATOM 0 HB ILE A 7 9.309 1.512 -0.786 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.026 -0.765 -2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.079 0.942 -3.050 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.268 -0.425 0.412 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.536 -0.220 0.770 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.068 -1.489 -0.359 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.308 0.088 -2.553 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.816 1.294 -1.341 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.763 -0.439 -0.943 1.00 0.00 H new ATOM 108 N PRO A 8 6.958 2.711 -2.367 1.00 0.00 N ATOM 109 CA PRO A 8 6.550 2.963 -0.985 1.00 0.00 C ATOM 110 C PRO A 8 5.213 2.284 -0.662 1.00 0.00 C ATOM 111 O PRO A 8 4.307 2.254 -1.520 1.00 0.00 O ATOM 112 CB PRO A 8 6.389 4.493 -0.920 1.00 0.00 C ATOM 113 CG PRO A 8 6.797 5.008 -2.264 1.00 0.00 C ATOM 114 CD PRO A 8 6.687 3.863 -3.217 1.00 0.00 C ATOM 0 HA PRO A 8 7.272 2.571 -0.269 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.359 4.768 -0.693 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.013 4.918 -0.134 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.154 5.832 -2.574 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.817 5.392 -2.237 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.697 3.808 -3.671 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.407 3.944 -4.031 1.00 0.00 H new ATOM 122 N PRO A 9 5.072 1.710 0.549 1.00 0.00 N ATOM 123 CA PRO A 9 3.844 1.039 0.968 1.00 0.00 C ATOM 124 C PRO A 9 2.664 1.998 1.034 1.00 0.00 C ATOM 125 O PRO A 9 2.594 2.868 1.906 1.00 0.00 O ATOM 126 CB PRO A 9 4.163 0.497 2.368 1.00 0.00 C ATOM 127 CG PRO A 9 5.646 0.498 2.445 1.00 0.00 C ATOM 128 CD PRO A 9 6.094 1.657 1.609 1.00 0.00 C ATOM 0 HA PRO A 9 3.555 0.261 0.261 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.726 1.125 3.145 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.760 -0.507 2.505 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.985 0.605 3.476 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.058 -0.438 2.069 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.128 2.582 2.185 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.092 1.499 1.201 1.00 0.00 H new ATOM 136 N ARG A 10 1.783 1.865 0.090 1.00 0.00 N ATOM 137 CA ARG A 10 0.594 2.650 0.014 1.00 0.00 C ATOM 138 C ARG A 10 -0.492 1.913 0.746 1.00 0.00 C ATOM 139 O ARG A 10 -0.935 0.851 0.313 1.00 0.00 O ATOM 140 CB ARG A 10 0.208 2.876 -1.461 1.00 0.00 C ATOM 141 CG ARG A 10 -1.079 3.678 -1.735 1.00 0.00 C ATOM 142 CD ARG A 10 -1.063 5.082 -1.137 1.00 0.00 C ATOM 143 NE ARG A 10 -1.478 5.110 0.275 1.00 0.00 N ATOM 144 CZ ARG A 10 -1.009 5.945 1.217 1.00 0.00 C ATOM 145 NH1 ARG A 10 -0.020 6.787 0.950 1.00 0.00 N ATOM 146 NH2 ARG A 10 -1.541 5.921 2.427 1.00 0.00 N ATOM 0 H ARG A 10 1.876 1.189 -0.668 1.00 0.00 H new ATOM 0 HA ARG A 10 0.747 3.628 0.470 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.036 3.387 -1.953 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.107 1.901 -1.937 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.228 3.753 -2.812 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.931 3.130 -1.332 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.058 5.496 -1.223 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.724 5.726 -1.717 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.185 4.435 0.564 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.396 6.807 0.019 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.325 7.415 1.676 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.300 5.273 2.638 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.193 6.551 3.150 1.00 0.00 H new ATOM 160 N CYS A 11 -0.847 2.418 1.879 1.00 0.00 N ATOM 161 CA CYS A 11 -1.892 1.847 2.653 1.00 0.00 C ATOM 162 C CYS A 11 -3.196 2.536 2.340 1.00 0.00 C ATOM 163 O CYS A 11 -3.302 3.758 2.434 1.00 0.00 O ATOM 164 CB CYS A 11 -1.556 1.897 4.141 1.00 0.00 C ATOM 165 SG CYS A 11 -0.078 0.906 4.589 1.00 0.00 S ATOM 0 H CYS A 11 -0.416 3.244 2.295 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.999 0.795 2.391 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.391 2.934 4.434 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.412 1.537 4.711 1.00 0.00 H new ATOM 170 N PHE A 12 -4.133 1.763 1.882 1.00 0.00 N ATOM 171 CA PHE A 12 -5.442 2.226 1.532 1.00 0.00 C ATOM 172 C PHE A 12 -6.353 2.070 2.749 1.00 0.00 C ATOM 173 O PHE A 12 -6.166 1.123 3.539 1.00 0.00 O ATOM 174 CB PHE A 12 -5.988 1.402 0.353 1.00 0.00 C ATOM 175 CG PHE A 12 -5.118 1.420 -0.881 1.00 0.00 C ATOM 176 CD1 PHE A 12 -4.177 0.422 -1.103 1.00 0.00 C ATOM 177 CD2 PHE A 12 -5.247 2.424 -1.821 1.00 0.00 C ATOM 178 CE1 PHE A 12 -3.385 0.431 -2.233 1.00 0.00 C ATOM 179 CE2 PHE A 12 -4.455 2.439 -2.954 1.00 0.00 C ATOM 180 CZ PHE A 12 -3.524 1.440 -3.160 1.00 0.00 C ATOM 0 H PHE A 12 -4.004 0.762 1.737 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.402 3.273 1.233 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.116 0.369 0.677 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.977 1.778 0.090 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.064 -0.373 -0.380 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.975 3.207 -1.669 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.658 -0.352 -2.390 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.564 3.232 -3.678 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.906 1.450 -4.046 1.00 0.00 H new ATOM 190 N PRO A 13 -7.320 2.998 2.926 1.00 0.00 N ATOM 191 CA PRO A 13 -8.292 3.034 4.056 1.00 0.00 C ATOM 192 C PRO A 13 -8.897 1.679 4.488 1.00 0.00 C ATOM 193 O PRO A 13 -9.213 1.490 5.660 1.00 0.00 O ATOM 194 CB PRO A 13 -9.383 3.943 3.520 1.00 0.00 C ATOM 195 CG PRO A 13 -8.654 4.924 2.684 1.00 0.00 C ATOM 196 CD PRO A 13 -7.527 4.166 2.034 1.00 0.00 C ATOM 0 HA PRO A 13 -7.791 3.364 4.966 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.115 3.386 2.935 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.927 4.433 4.328 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.313 5.362 1.934 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.272 5.745 3.291 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.786 3.855 1.022 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.627 4.776 1.959 1.00 0.00 H new ATOM 204 N ASP A 14 -9.023 0.736 3.569 1.00 0.00 N ATOM 205 CA ASP A 14 -9.628 -0.565 3.891 1.00 0.00 C ATOM 206 C ASP A 14 -8.683 -1.449 4.691 1.00 0.00 C ATOM 207 O ASP A 14 -9.090 -2.476 5.223 1.00 0.00 O ATOM 208 CB ASP A 14 -10.126 -1.320 2.636 1.00 0.00 C ATOM 209 CG ASP A 14 -9.031 -1.779 1.684 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.520 -0.943 0.911 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.708 -3.004 1.654 1.00 0.00 O ATOM 0 H ASP A 14 -8.720 0.836 2.600 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.498 -0.339 4.508 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.696 -2.192 2.957 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.813 -0.673 2.090 1.00 0.00 H new