USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=4 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+ 155:sc= -1.02 (180deg=-1.31) USER MOD Single : A 4 THR OG1 : rot 170:sc= 0.347 USER MOD Single : A 5 LYS NZ :NH3+ 135:sc= -0.0472 (180deg=-0.765) USER MOD Single : A 6 SER OG : rot 2:sc= 0.8 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.312 14.730 4.008 1.00 0.00 N ATOM 2 CA GLY A 1 5.817 13.353 3.749 1.00 0.00 C ATOM 3 C GLY A 1 4.692 12.344 3.986 1.00 0.00 C ATOM 4 O GLY A 1 4.932 11.186 4.265 1.00 0.00 O ATOM 0 H2 GLY A 1 6.107 15.349 4.265 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.181 13.274 2.724 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.660 13.134 4.404 1.00 0.00 H new ATOM 8 N ARG A 2 3.465 12.773 3.876 1.00 0.00 N ATOM 9 CA ARG A 2 2.325 11.838 4.096 1.00 0.00 C ATOM 10 C ARG A 2 1.475 11.733 2.827 1.00 0.00 C ATOM 11 O ARG A 2 1.312 12.691 2.097 1.00 0.00 O ATOM 12 CB ARG A 2 1.515 12.459 5.234 1.00 0.00 C ATOM 13 CG ARG A 2 2.380 12.532 6.494 1.00 0.00 C ATOM 14 CD ARG A 2 1.539 13.057 7.660 1.00 0.00 C ATOM 15 NE ARG A 2 2.512 13.269 8.768 1.00 0.00 N ATOM 16 CZ ARG A 2 2.492 12.488 9.814 1.00 0.00 C ATOM 17 NH1 ARG A 2 2.627 11.198 9.667 1.00 0.00 N ATOM 18 NH2 ARG A 2 2.337 12.998 11.005 1.00 0.00 N ATOM 0 H ARG A 2 3.202 13.731 3.643 1.00 0.00 H new ATOM 0 HA ARG A 2 2.660 10.829 4.339 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.178 13.457 4.953 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.622 11.864 5.427 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.777 11.545 6.733 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.235 13.187 6.324 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.033 13.985 7.396 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.767 12.342 7.944 1.00 0.00 H new ATOM 0 HE ARG A 2 3.194 14.025 8.709 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.748 10.801 8.735 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.611 10.587 10.484 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.232 14.006 11.118 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.321 12.388 11.823 1.00 0.00 H new ATOM 32 N CYS A 3 0.931 10.578 2.559 1.00 0.00 N ATOM 33 CA CYS A 3 0.092 10.412 1.338 1.00 0.00 C ATOM 34 C CYS A 3 -1.240 9.749 1.697 1.00 0.00 C ATOM 35 O CYS A 3 -1.346 9.038 2.676 1.00 0.00 O ATOM 36 CB CYS A 3 0.909 9.509 0.414 1.00 0.00 C ATOM 37 SG CYS A 3 2.443 10.350 -0.050 1.00 0.00 S ATOM 0 H CYS A 3 1.031 9.741 3.133 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.145 11.366 0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.135 8.568 0.915 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.331 9.265 -0.478 1.00 0.00 H new ATOM 42 N THR A 4 -2.258 9.976 0.912 1.00 0.00 N ATOM 43 CA THR A 4 -3.581 9.358 1.209 1.00 0.00 C ATOM 44 C THR A 4 -3.589 7.889 0.776 1.00 0.00 C ATOM 45 O THR A 4 -2.699 7.430 0.088 1.00 0.00 O ATOM 46 CB THR A 4 -4.589 10.164 0.388 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.201 10.151 -0.979 1.00 0.00 O ATOM 48 CG2 THR A 4 -4.625 11.607 0.895 1.00 0.00 C ATOM 0 H THR A 4 -2.230 10.563 0.078 1.00 0.00 H new ATOM 0 HA THR A 4 -3.815 9.376 2.274 1.00 0.00 H new ATOM 0 HB THR A 4 -5.579 9.720 0.490 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.922 10.525 -1.527 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.343 12.181 0.309 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.921 11.617 1.944 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.636 12.053 0.793 1.00 0.00 H new ATOM 56 N LYS A 5 -4.588 7.149 1.174 1.00 0.00 N ATOM 57 CA LYS A 5 -4.651 5.711 0.784 1.00 0.00 C ATOM 58 C LYS A 5 -5.888 5.451 -0.081 1.00 0.00 C ATOM 59 O LYS A 5 -6.967 5.843 0.332 1.00 0.00 O ATOM 60 CB LYS A 5 -4.749 4.947 2.105 1.00 0.00 C ATOM 61 CG LYS A 5 -3.553 5.301 2.990 1.00 0.00 C ATOM 62 CD LYS A 5 -2.258 4.886 2.288 1.00 0.00 C ATOM 63 CE LYS A 5 -1.071 5.125 3.223 1.00 0.00 C ATOM 64 NZ LYS A 5 -1.190 4.069 4.268 1.00 0.00 N ATOM 65 OXT LYS A 5 -5.733 4.865 -1.140 1.00 0.00 O ATOM 0 H LYS A 5 -5.362 7.477 1.751 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.785 5.403 0.198 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.679 5.199 2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.770 3.874 1.916 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.542 6.372 3.193 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.636 4.795 3.952 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.306 3.834 2.006 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.131 5.458 1.369 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.124 5.047 2.688 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.108 6.122 3.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.258 3.640 4.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.540 4.492 5.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.855 3.337 3.947 1.00 0.00 H new ATOM 79 N SER A 6 -10.275 6.280 -10.167 1.00 0.00 N ATOM 80 CA SER A 6 -10.143 7.515 -9.342 1.00 0.00 C ATOM 81 C SER A 6 -8.811 8.209 -9.637 1.00 0.00 C ATOM 82 O SER A 6 -7.944 7.660 -10.287 1.00 0.00 O ATOM 83 CB SER A 6 -10.186 7.030 -7.892 1.00 0.00 C ATOM 84 OG SER A 6 -10.801 5.750 -7.841 1.00 0.00 O ATOM 0 HA SER A 6 -10.931 8.238 -9.553 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.176 6.977 -7.484 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.742 7.738 -7.277 1.00 0.00 H new ATOM 0 HG SER A 6 -11.030 5.461 -8.749 1.00 0.00 H new ATOM 92 N ILE A 7 -8.641 9.413 -9.162 1.00 0.00 N ATOM 93 CA ILE A 7 -7.364 10.141 -9.415 1.00 0.00 C ATOM 94 C ILE A 7 -6.218 9.489 -8.634 1.00 0.00 C ATOM 95 O ILE A 7 -6.453 8.737 -7.708 1.00 0.00 O ATOM 96 CB ILE A 7 -7.613 11.563 -8.915 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.140 11.514 -7.479 1.00 0.00 C ATOM 98 CG2 ILE A 7 -8.646 12.248 -9.813 1.00 0.00 C ATOM 99 CD1 ILE A 7 -7.581 12.700 -6.690 1.00 0.00 C ATOM 0 H ILE A 7 -9.330 9.924 -8.610 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.080 10.123 -10.467 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.679 12.125 -8.942 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.230 11.544 -7.479 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.847 10.577 -7.005 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -8.823 13.262 -9.456 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.272 12.284 -10.836 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.580 11.686 -9.788 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -7.956 12.666 -5.667 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.492 12.649 -6.679 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -7.896 13.631 -7.161 1.00 0.00 H new ATOM 111 N PRO A 8 -5.007 9.797 -9.031 1.00 0.00 N ATOM 112 CA PRO A 8 -3.815 9.231 -8.356 1.00 0.00 C ATOM 113 C PRO A 8 -3.778 9.657 -6.882 1.00 0.00 C ATOM 114 O PRO A 8 -4.441 10.599 -6.496 1.00 0.00 O ATOM 115 CB PRO A 8 -2.657 9.854 -9.139 1.00 0.00 C ATOM 116 CG PRO A 8 -3.235 10.762 -10.243 1.00 0.00 C ATOM 117 CD PRO A 8 -4.767 10.720 -10.167 1.00 0.00 C ATOM 0 HA PRO A 8 -3.791 8.141 -8.349 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.018 10.432 -8.471 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.036 9.074 -9.579 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.879 11.784 -10.116 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.897 10.426 -11.223 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.191 11.707 -9.984 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.209 10.349 -11.092 1.00 0.00 H new ATOM 125 N PRO A 9 -2.999 8.948 -6.102 1.00 0.00 N ATOM 126 CA PRO A 9 -2.876 9.259 -4.658 1.00 0.00 C ATOM 127 C PRO A 9 -2.314 10.670 -4.459 1.00 0.00 C ATOM 128 O PRO A 9 -1.560 11.169 -5.270 1.00 0.00 O ATOM 129 CB PRO A 9 -1.888 8.198 -4.167 1.00 0.00 C ATOM 130 CG PRO A 9 -1.479 7.311 -5.360 1.00 0.00 C ATOM 131 CD PRO A 9 -2.205 7.805 -6.617 1.00 0.00 C ATOM 0 HA PRO A 9 -3.826 9.240 -4.123 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.009 8.673 -3.731 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.343 7.591 -3.384 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.400 7.351 -5.507 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.735 6.270 -5.161 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.506 8.114 -7.394 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.840 7.032 -7.049 1.00 0.00 H new ATOM 139 N ILE A 10 -2.676 11.316 -3.384 1.00 0.00 N ATOM 140 CA ILE A 10 -2.163 12.693 -3.134 1.00 0.00 C ATOM 141 C ILE A 10 -1.171 12.684 -1.968 1.00 0.00 C ATOM 142 O ILE A 10 -1.364 12.000 -0.981 1.00 0.00 O ATOM 143 CB ILE A 10 -3.399 13.519 -2.779 1.00 0.00 C ATOM 144 CG1 ILE A 10 -4.430 13.402 -3.904 1.00 0.00 C ATOM 145 CG2 ILE A 10 -3.000 14.986 -2.604 1.00 0.00 C ATOM 146 CD1 ILE A 10 -5.726 14.100 -3.482 1.00 0.00 C ATOM 0 H ILE A 10 -3.304 10.950 -2.669 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.636 13.100 -3.997 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.830 13.147 -1.850 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.041 13.854 -4.817 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.625 12.353 -4.126 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.881 15.575 -2.351 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.265 15.070 -1.803 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.569 15.359 -3.533 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.461 14.017 -4.283 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.117 13.628 -2.581 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.524 15.152 -3.282 1.00 0.00 H new ATOM 158 N CYS A 11 -0.110 13.437 -2.072 1.00 0.00 N ATOM 159 CA CYS A 11 0.893 13.470 -0.969 1.00 0.00 C ATOM 160 C CYS A 11 1.085 14.905 -0.471 1.00 0.00 C ATOM 161 O CYS A 11 0.957 15.854 -1.219 1.00 0.00 O ATOM 162 CB CYS A 11 2.185 12.941 -1.592 1.00 0.00 C ATOM 163 SG CYS A 11 2.039 11.156 -1.858 1.00 0.00 S ATOM 0 H CYS A 11 0.106 14.031 -2.873 1.00 0.00 H new ATOM 0 HA CYS A 11 0.582 12.875 -0.110 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.378 13.446 -2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.031 13.154 -0.938 1.00 0.00 H new ATOM 168 N PHE A 12 1.392 15.070 0.786 1.00 0.00 N ATOM 169 CA PHE A 12 1.592 16.445 1.330 1.00 0.00 C ATOM 170 C PHE A 12 3.081 16.696 1.599 1.00 0.00 C ATOM 171 O PHE A 12 3.858 15.765 1.686 1.00 0.00 O ATOM 172 CB PHE A 12 0.800 16.472 2.637 1.00 0.00 C ATOM 173 CG PHE A 12 -0.646 16.134 2.356 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.269 16.630 1.205 1.00 0.00 C ATOM 175 CD2 PHE A 12 -1.362 15.326 3.248 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.609 16.317 0.945 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.701 15.013 2.987 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.325 15.509 1.836 1.00 0.00 C ATOM 0 H PHE A 12 1.513 14.314 1.460 1.00 0.00 H new ATOM 0 HA PHE A 12 1.260 17.217 0.636 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.221 15.758 3.345 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.872 17.457 3.098 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.717 17.254 0.518 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.881 14.945 4.137 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.090 16.699 0.057 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.253 14.389 3.674 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.359 15.268 1.636 1.00 0.00 H new ATOM 188 N PRO A 13 3.435 17.952 1.721 1.00 0.00 N ATOM 189 CA PRO A 13 4.845 18.326 1.983 1.00 0.00 C ATOM 190 C PRO A 13 5.320 17.736 3.313 1.00 0.00 C ATOM 191 O PRO A 13 6.496 17.733 3.618 1.00 0.00 O ATOM 192 CB PRO A 13 4.782 19.854 2.049 1.00 0.00 C ATOM 193 CG PRO A 13 3.324 20.301 1.822 1.00 0.00 C ATOM 194 CD PRO A 13 2.452 19.058 1.608 1.00 0.00 C ATOM 0 HA PRO A 13 5.543 17.957 1.231 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.138 20.205 3.018 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.433 20.292 1.292 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.966 20.870 2.680 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.262 20.959 0.955 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.666 18.980 2.359 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.963 19.068 0.634 1.00 0.00 H new ATOM 202 N ASP A 14 4.415 17.233 4.107 1.00 0.00 N ATOM 203 CA ASP A 14 4.816 16.644 5.417 1.00 0.00 C ATOM 204 C ASP A 14 5.350 15.223 5.216 1.00 0.00 C ATOM 205 O ASP A 14 5.793 14.578 6.146 1.00 0.00 O ATOM 206 CB ASP A 14 3.534 16.622 6.250 1.00 0.00 C ATOM 207 CG ASP A 14 2.478 15.773 5.540 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.819 15.146 4.550 1.00 0.00 O ATOM 209 OD2 ASP A 14 1.347 15.766 5.998 1.00 0.00 O ATOM 0 H ASP A 14 3.415 17.204 3.906 1.00 0.00 H new ATOM 0 HA ASP A 14 5.608 17.215 5.902 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.738 16.214 7.240 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.164 17.637 6.393 1.00 0.00 H new TER 214 ASP A 14