USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, 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+ 149:sc= -1.42! (180deg=-1.82!) USER MOD Single : A 4 THR OG1 : rot 160:sc= 0.138 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 36:sc= 0.0149 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.297 14.837 4.188 1.00 0.00 N ATOM 2 CA GLY A 1 5.887 13.484 3.983 1.00 0.00 C ATOM 3 C GLY A 1 4.807 12.420 4.185 1.00 0.00 C ATOM 4 O GLY A 1 5.094 11.285 4.513 1.00 0.00 O ATOM 0 H2 GLY A 1 6.022 15.478 4.568 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.306 13.406 2.980 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.706 13.323 4.684 1.00 0.00 H new ATOM 8 N ARG A 2 3.567 12.776 3.994 1.00 0.00 N ATOM 9 CA ARG A 2 2.468 11.784 4.175 1.00 0.00 C ATOM 10 C ARG A 2 1.653 11.656 2.886 1.00 0.00 C ATOM 11 O ARG A 2 1.479 12.609 2.152 1.00 0.00 O ATOM 12 CB ARG A 2 1.605 12.351 5.303 1.00 0.00 C ATOM 13 CG ARG A 2 2.410 12.363 6.604 1.00 0.00 C ATOM 14 CD ARG A 2 1.495 12.762 7.765 1.00 0.00 C ATOM 15 NE ARG A 2 0.580 11.600 7.946 1.00 0.00 N ATOM 16 CZ ARG A 2 0.899 10.639 8.768 1.00 0.00 C ATOM 17 NH1 ARG A 2 1.258 10.920 9.992 1.00 0.00 N ATOM 18 NH2 ARG A 2 0.860 9.398 8.369 1.00 0.00 N ATOM 0 H ARG A 2 3.266 13.711 3.720 1.00 0.00 H new ATOM 0 HA ARG A 2 2.844 10.789 4.411 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.280 13.361 5.054 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.705 11.748 5.425 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.840 11.378 6.787 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.241 13.064 6.524 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.068 12.959 8.671 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.939 13.671 7.536 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.297 11.556 7.427 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.289 11.890 10.304 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.508 10.169 10.635 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.580 9.178 7.413 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.110 8.647 9.013 1.00 0.00 H new ATOM 32 N CYS A 3 1.151 10.485 2.605 1.00 0.00 N ATOM 33 CA CYS A 3 0.347 10.296 1.363 1.00 0.00 C ATOM 34 C CYS A 3 -1.033 9.727 1.708 1.00 0.00 C ATOM 35 O CYS A 3 -1.213 9.079 2.719 1.00 0.00 O ATOM 36 CB CYS A 3 1.143 9.300 0.522 1.00 0.00 C ATOM 37 SG CYS A 3 2.652 10.094 -0.086 1.00 0.00 S ATOM 0 H CYS A 3 1.262 9.651 3.181 1.00 0.00 H new ATOM 0 HA CYS A 3 0.180 11.234 0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.396 8.424 1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.540 8.951 -0.316 1.00 0.00 H new ATOM 42 N THR A 4 -2.008 9.965 0.875 1.00 0.00 N ATOM 43 CA THR A 4 -3.375 9.437 1.155 1.00 0.00 C ATOM 44 C THR A 4 -3.467 7.965 0.746 1.00 0.00 C ATOM 45 O THR A 4 -2.621 7.451 0.041 1.00 0.00 O ATOM 46 CB THR A 4 -4.313 10.292 0.301 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.012 10.092 -1.073 1.00 0.00 O ATOM 48 CG2 THR A 4 -4.128 11.768 0.656 1.00 0.00 C ATOM 0 H THR A 4 -1.918 10.502 0.012 1.00 0.00 H new ATOM 0 HA THR A 4 -3.629 9.488 2.214 1.00 0.00 H new ATOM 0 HB THR A 4 -5.346 10.002 0.494 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.779 10.363 -1.619 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.797 12.375 0.047 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.359 11.920 1.710 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.096 12.062 0.465 1.00 0.00 H new ATOM 56 N LYS A 5 -4.490 7.282 1.182 1.00 0.00 N ATOM 57 CA LYS A 5 -4.636 5.843 0.818 1.00 0.00 C ATOM 58 C LYS A 5 -5.592 5.693 -0.368 1.00 0.00 C ATOM 59 O LYS A 5 -6.426 6.565 -0.546 1.00 0.00 O ATOM 60 CB LYS A 5 -5.219 5.176 2.064 1.00 0.00 C ATOM 61 CG LYS A 5 -4.223 5.296 3.220 1.00 0.00 C ATOM 62 CD LYS A 5 -4.825 4.667 4.478 1.00 0.00 C ATOM 63 CE LYS A 5 -4.892 3.148 4.308 1.00 0.00 C ATOM 64 NZ LYS A 5 -6.097 2.731 5.078 1.00 0.00 N ATOM 65 OXT LYS A 5 -5.473 4.708 -1.079 1.00 0.00 O ATOM 0 H LYS A 5 -5.231 7.657 1.774 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.688 5.394 0.521 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.164 5.648 2.334 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.433 4.127 1.861 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.289 4.797 2.962 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.985 6.344 3.402 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.220 4.920 5.349 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.823 5.068 4.656 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.979 2.871 3.257 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.992 2.667 4.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.212 1.700 5.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.983 3.002 6.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.939 3.200 4.686 1.00 0.00 H new ATOM 79 N SER A 6 -11.112 6.860 -10.924 1.00 0.00 N ATOM 80 CA SER A 6 -10.590 7.577 -9.725 1.00 0.00 C ATOM 81 C SER A 6 -9.321 8.354 -10.083 1.00 0.00 C ATOM 82 O SER A 6 -8.942 8.446 -11.234 1.00 0.00 O ATOM 83 CB SER A 6 -10.278 6.477 -8.711 1.00 0.00 C ATOM 84 OG SER A 6 -11.492 5.956 -8.188 1.00 0.00 O ATOM 0 HA SER A 6 -11.304 8.301 -9.334 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.704 5.682 -9.186 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.663 6.875 -7.904 1.00 0.00 H new ATOM 0 HG SER A 6 -12.171 5.937 -8.894 1.00 0.00 H new ATOM 92 N ILE A 7 -8.660 8.912 -9.106 1.00 0.00 N ATOM 93 CA ILE A 7 -7.416 9.682 -9.391 1.00 0.00 C ATOM 94 C ILE A 7 -6.257 9.152 -8.538 1.00 0.00 C ATOM 95 O ILE A 7 -6.478 8.514 -7.527 1.00 0.00 O ATOM 96 CB ILE A 7 -7.746 11.125 -9.011 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.448 11.146 -7.651 1.00 0.00 C ATOM 98 CG2 ILE A 7 -8.668 11.735 -10.069 1.00 0.00 C ATOM 99 CD1 ILE A 7 -8.184 12.485 -6.960 1.00 0.00 C ATOM 0 H ILE A 7 -8.928 8.868 -8.123 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.108 9.596 -10.433 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.825 11.705 -8.955 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.520 10.997 -7.781 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.085 10.327 -7.030 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -8.903 12.764 -9.797 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.169 11.720 -11.038 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.589 11.156 -10.126 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.684 12.500 -5.992 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -7.111 12.615 -6.816 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.568 13.296 -7.579 1.00 0.00 H new ATOM 111 N PRO A 8 -5.052 9.434 -8.971 1.00 0.00 N ATOM 112 CA PRO A 8 -3.850 8.979 -8.234 1.00 0.00 C ATOM 113 C PRO A 8 -3.822 9.581 -6.823 1.00 0.00 C ATOM 114 O PRO A 8 -4.336 10.660 -6.605 1.00 0.00 O ATOM 115 CB PRO A 8 -2.703 9.524 -9.090 1.00 0.00 C ATOM 116 CG PRO A 8 -3.299 10.279 -10.295 1.00 0.00 C ATOM 117 CD PRO A 8 -4.829 10.217 -10.211 1.00 0.00 C ATOM 0 HA PRO A 8 -3.805 7.899 -8.094 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.075 10.191 -8.499 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.067 8.708 -9.433 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.963 11.316 -10.294 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.954 9.833 -11.228 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.272 11.211 -10.148 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.264 9.728 -11.083 1.00 0.00 H new ATOM 125 N PRO A 9 -3.221 8.862 -5.907 1.00 0.00 N ATOM 126 CA PRO A 9 -3.128 9.336 -4.506 1.00 0.00 C ATOM 127 C PRO A 9 -2.341 10.649 -4.434 1.00 0.00 C ATOM 128 O PRO A 9 -1.468 10.907 -5.239 1.00 0.00 O ATOM 129 CB PRO A 9 -2.367 8.200 -3.815 1.00 0.00 C ATOM 130 CG PRO A 9 -2.050 7.109 -4.858 1.00 0.00 C ATOM 131 CD PRO A 9 -2.606 7.549 -6.219 1.00 0.00 C ATOM 0 HA PRO A 9 -4.095 9.545 -4.049 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.446 8.578 -3.372 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.964 7.784 -3.003 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.974 6.951 -4.923 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.494 6.160 -4.558 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.820 7.637 -6.969 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.338 6.840 -6.606 1.00 0.00 H new ATOM 139 N ILE A 10 -2.643 11.480 -3.474 1.00 0.00 N ATOM 140 CA ILE A 10 -1.914 12.774 -3.352 1.00 0.00 C ATOM 141 C ILE A 10 -1.073 12.789 -2.072 1.00 0.00 C ATOM 142 O ILE A 10 -1.476 12.274 -1.047 1.00 0.00 O ATOM 143 CB ILE A 10 -3.007 13.842 -3.286 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.869 13.765 -4.548 1.00 0.00 C ATOM 145 CG2 ILE A 10 -2.363 15.226 -3.192 1.00 0.00 C ATOM 146 CD1 ILE A 10 -5.028 14.756 -4.434 1.00 0.00 C ATOM 0 H ILE A 10 -3.363 11.319 -2.769 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.230 12.941 -4.184 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.630 13.672 -2.408 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.267 13.993 -5.427 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.253 12.753 -4.678 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.142 15.987 -3.145 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.747 15.281 -2.294 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.740 15.398 -4.070 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.643 14.702 -5.333 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.635 14.507 -3.564 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.634 15.766 -4.325 1.00 0.00 H new ATOM 158 N CYS A 11 0.092 13.373 -2.122 1.00 0.00 N ATOM 159 CA CYS A 11 0.957 13.419 -0.908 1.00 0.00 C ATOM 160 C CYS A 11 1.145 14.867 -0.447 1.00 0.00 C ATOM 161 O CYS A 11 1.065 15.793 -1.230 1.00 0.00 O ATOM 162 CB CYS A 11 2.291 12.818 -1.349 1.00 0.00 C ATOM 163 SG CYS A 11 2.061 11.068 -1.753 1.00 0.00 S ATOM 0 H CYS A 11 0.483 13.821 -2.951 1.00 0.00 H new ATOM 0 HA CYS A 11 0.522 12.874 -0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.675 13.355 -2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.030 12.925 -0.555 1.00 0.00 H new ATOM 168 N PHE A 12 1.395 15.070 0.818 1.00 0.00 N ATOM 169 CA PHE A 12 1.588 16.458 1.325 1.00 0.00 C ATOM 170 C PHE A 12 3.069 16.706 1.642 1.00 0.00 C ATOM 171 O PHE A 12 3.833 15.772 1.786 1.00 0.00 O ATOM 172 CB PHE A 12 0.748 16.533 2.601 1.00 0.00 C ATOM 173 CG PHE A 12 -0.700 16.264 2.266 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.271 16.832 1.120 1.00 0.00 C ATOM 175 CD2 PHE A 12 -1.472 15.446 3.100 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.613 16.583 0.809 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.813 15.196 2.788 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.384 15.764 1.643 1.00 0.00 C ATOM 0 H PHE A 12 1.474 14.336 1.521 1.00 0.00 H new ATOM 0 HA PHE A 12 1.289 17.210 0.594 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.106 15.804 3.328 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.850 17.517 3.059 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.676 17.462 0.476 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.032 15.008 3.984 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.053 17.022 -0.074 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.408 14.564 3.431 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.419 15.571 1.403 1.00 0.00 H new ATOM 188 N PRO A 13 3.428 17.963 1.741 1.00 0.00 N ATOM 189 CA PRO A 13 4.831 18.333 2.043 1.00 0.00 C ATOM 190 C PRO A 13 5.252 17.781 3.409 1.00 0.00 C ATOM 191 O PRO A 13 6.416 17.779 3.757 1.00 0.00 O ATOM 192 CB PRO A 13 4.780 19.864 2.061 1.00 0.00 C ATOM 193 CG PRO A 13 3.336 20.315 1.765 1.00 0.00 C ATOM 194 CD PRO A 13 2.461 19.071 1.557 1.00 0.00 C ATOM 0 HA PRO A 13 5.551 17.935 1.328 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.102 20.241 3.032 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.464 20.273 1.317 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.951 20.913 2.591 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.312 20.946 0.876 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.646 19.023 2.280 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.009 19.054 0.565 1.00 0.00 H new ATOM 202 N ASP A 14 4.312 17.312 4.183 1.00 0.00 N ATOM 203 CA ASP A 14 4.658 16.759 5.525 1.00 0.00 C ATOM 204 C ASP A 14 5.279 15.368 5.380 1.00 0.00 C ATOM 205 O ASP A 14 5.737 14.779 6.339 1.00 0.00 O ATOM 206 CB ASP A 14 3.329 16.679 6.275 1.00 0.00 C ATOM 207 CG ASP A 14 2.366 15.770 5.510 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.815 15.098 4.596 1.00 0.00 O ATOM 209 OD2 ASP A 14 1.194 15.760 5.850 1.00 0.00 O ATOM 0 H ASP A 14 3.320 17.287 3.945 1.00 0.00 H new ATOM 0 HA ASP A 14 5.386 17.377 6.051 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.490 16.292 7.281 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.899 17.675 6.382 1.00 0.00 H new