USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 Single : A 4 THR OG1 : rot 180:sc= 0.288 USER MOD Single : A 5 LYS NZ :NH3+ 166:sc= -0.0386 (180deg=-0.269) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N THR A 4 1.019 -1.880 -0.722 1.00 0.00 N ATOM 45 CA THR A 4 2.188 -2.519 -1.219 1.00 0.00 C ATOM 46 C THR A 4 3.396 -2.181 -0.341 1.00 0.00 C ATOM 47 O THR A 4 3.430 -1.129 0.309 1.00 0.00 O ATOM 48 CB THR A 4 2.457 -2.137 -2.706 1.00 0.00 C ATOM 49 OG1 THR A 4 3.622 -2.819 -3.191 1.00 0.00 O ATOM 50 CG2 THR A 4 2.634 -0.627 -2.879 1.00 0.00 C ATOM 0 HA THR A 4 2.024 -3.596 -1.182 1.00 0.00 H new ATOM 0 HB THR A 4 1.586 -2.444 -3.286 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.780 -2.572 -4.126 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.820 -0.400 -3.929 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.729 -0.115 -2.552 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.479 -0.289 -2.280 1.00 0.00 H new ATOM 58 N LYS A 5 4.352 -3.091 -0.293 1.00 0.00 N ATOM 59 CA LYS A 5 5.593 -2.880 0.418 1.00 0.00 C ATOM 60 C LYS A 5 6.622 -2.236 -0.511 1.00 0.00 C ATOM 61 O LYS A 5 7.791 -2.043 -0.151 1.00 0.00 O ATOM 62 CB LYS A 5 6.087 -4.206 0.985 1.00 0.00 C ATOM 63 CG LYS A 5 6.336 -5.261 -0.065 1.00 0.00 C ATOM 64 CD LYS A 5 6.433 -6.628 0.551 1.00 0.00 C ATOM 65 CE LYS A 5 6.715 -7.692 -0.495 1.00 0.00 C ATOM 66 NZ LYS A 5 7.996 -7.466 -1.191 1.00 0.00 N ATOM 0 H LYS A 5 4.286 -4.001 -0.750 1.00 0.00 H new ATOM 0 HA LYS A 5 5.434 -2.198 1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.010 -4.033 1.539 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.353 -4.582 1.698 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.529 -5.246 -0.798 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.258 -5.034 -0.601 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.224 -6.635 1.301 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.502 -6.862 1.068 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.731 -8.672 -0.018 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.905 -7.705 -1.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.262 -8.324 -1.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.895 -6.671 -1.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.735 -7.244 -0.494 1.00 0.00 H new ATOM 80 N SER A 6 6.170 -1.921 -1.699 1.00 0.00 N ATOM 81 CA SER A 6 6.945 -1.211 -2.677 1.00 0.00 C ATOM 82 C SER A 6 7.034 0.233 -2.226 1.00 0.00 C ATOM 83 O SER A 6 6.144 0.715 -1.539 1.00 0.00 O ATOM 84 CB SER A 6 6.235 -1.316 -4.034 1.00 0.00 C ATOM 85 OG SER A 6 6.874 -0.595 -5.076 1.00 0.00 O ATOM 0 H SER A 6 5.230 -2.158 -2.017 1.00 0.00 H new ATOM 0 HA SER A 6 7.948 -1.626 -2.778 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.171 -2.366 -4.319 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.213 -0.952 -3.927 1.00 0.00 H new ATOM 0 HG SER A 6 6.370 -0.708 -5.909 1.00 0.00 H new ATOM 91 N ILE A 7 8.091 0.901 -2.573 1.00 0.00 N ATOM 92 CA ILE A 7 8.246 2.281 -2.187 1.00 0.00 C ATOM 93 C ILE A 7 8.206 3.177 -3.418 1.00 0.00 C ATOM 94 O ILE A 7 8.837 2.861 -4.445 1.00 0.00 O ATOM 95 CB ILE A 7 9.518 2.548 -1.324 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.793 2.062 -2.032 1.00 0.00 C ATOM 97 CG2 ILE A 7 9.373 1.896 0.052 1.00 0.00 C ATOM 98 CD1 ILE A 7 12.077 2.355 -1.275 1.00 0.00 C ATOM 0 H ILE A 7 8.861 0.519 -3.122 1.00 0.00 H new ATOM 0 HA ILE A 7 7.403 2.526 -1.540 1.00 0.00 H new ATOM 0 HB ILE A 7 9.613 3.625 -1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.718 0.987 -2.194 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.850 2.529 -3.015 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.268 2.091 0.643 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.504 2.312 0.562 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.244 0.820 -0.067 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.928 1.980 -1.843 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.180 3.431 -1.136 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.046 1.865 -0.302 1.00 0.00 H new ATOM 110 N PRO A 8 7.433 4.274 -3.381 1.00 0.00 N ATOM 111 CA PRO A 8 6.633 4.682 -2.208 1.00 0.00 C ATOM 112 C PRO A 8 5.396 3.793 -2.027 1.00 0.00 C ATOM 113 O PRO A 8 4.760 3.390 -3.015 1.00 0.00 O ATOM 114 CB PRO A 8 6.194 6.118 -2.551 1.00 0.00 C ATOM 115 CG PRO A 8 6.955 6.484 -3.777 1.00 0.00 C ATOM 116 CD PRO A 8 7.255 5.206 -4.482 1.00 0.00 C ATOM 0 HA PRO A 8 7.200 4.603 -1.281 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.119 6.169 -2.726 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.416 6.802 -1.732 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.371 7.150 -4.412 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.874 7.011 -3.521 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.440 4.905 -5.141 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.151 5.283 -5.098 1.00 0.00 H new ATOM 124 N PRO A 9 5.046 3.449 -0.790 1.00 0.00 N ATOM 125 CA PRO A 9 3.927 2.588 -0.532 1.00 0.00 C ATOM 126 C PRO A 9 2.615 3.344 -0.517 1.00 0.00 C ATOM 127 O PRO A 9 2.398 4.255 0.300 1.00 0.00 O ATOM 128 CB PRO A 9 4.242 2.013 0.833 1.00 0.00 C ATOM 129 CG PRO A 9 4.971 3.096 1.533 1.00 0.00 C ATOM 130 CD PRO A 9 5.716 3.863 0.462 1.00 0.00 C ATOM 0 HA PRO A 9 3.799 1.829 -1.304 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.333 1.737 1.367 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.850 1.112 0.753 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.280 3.747 2.069 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.661 2.687 2.271 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.646 4.940 0.617 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.776 3.611 0.452 1.00 0.00 H new ATOM 138 N ILE A 10 1.779 3.024 -1.443 1.00 0.00 N ATOM 139 CA ILE A 10 0.473 3.607 -1.486 1.00 0.00 C ATOM 140 C ILE A 10 -0.509 2.561 -1.042 1.00 0.00 C ATOM 141 O ILE A 10 -0.665 1.524 -1.714 1.00 0.00 O ATOM 142 CB ILE A 10 0.069 4.096 -2.894 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.107 5.061 -3.468 1.00 0.00 C ATOM 144 CG2 ILE A 10 -1.290 4.782 -2.821 1.00 0.00 C ATOM 145 CD1 ILE A 10 0.764 5.549 -4.861 1.00 0.00 C ATOM 0 H ILE A 10 1.974 2.356 -2.189 1.00 0.00 H new ATOM 0 HA ILE A 10 0.476 4.481 -0.835 1.00 0.00 H new ATOM 0 HB ILE A 10 0.014 3.231 -3.555 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.202 5.919 -2.803 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.078 4.567 -3.492 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.577 5.128 -3.814 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.035 4.076 -2.454 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.232 5.634 -2.143 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.541 6.230 -5.210 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.697 4.698 -5.538 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.193 6.071 -4.838 1.00 0.00 H new ATOM 169 N PHE A 12 -4.318 1.794 -0.164 1.00 0.00 N ATOM 170 CA PHE A 12 -5.667 2.245 -0.365 1.00 0.00 C ATOM 171 C PHE A 12 -6.580 1.605 0.661 1.00 0.00 C ATOM 172 O PHE A 12 -6.359 0.437 1.059 1.00 0.00 O ATOM 173 CB PHE A 12 -6.150 1.891 -1.781 1.00 0.00 C ATOM 174 CG PHE A 12 -5.337 2.513 -2.875 1.00 0.00 C ATOM 175 CD1 PHE A 12 -5.473 3.856 -3.177 1.00 0.00 C ATOM 176 CD2 PHE A 12 -4.436 1.755 -3.605 1.00 0.00 C ATOM 177 CE1 PHE A 12 -4.729 4.432 -4.181 1.00 0.00 C ATOM 178 CE2 PHE A 12 -3.690 2.328 -4.610 1.00 0.00 C ATOM 179 CZ PHE A 12 -3.834 3.667 -4.899 1.00 0.00 C ATOM 0 HA PHE A 12 -5.692 3.328 -0.248 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.132 0.808 -1.900 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.188 2.206 -1.889 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.172 4.460 -2.618 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.318 0.705 -3.383 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.846 5.482 -4.406 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.991 1.727 -5.173 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.247 4.117 -5.686 1.00 0.00 H new ATOM 189 N PRO A 13 -7.648 2.327 1.085 1.00 0.00 N ATOM 190 CA PRO A 13 -8.640 1.824 2.066 1.00 0.00 C ATOM 191 C PRO A 13 -9.472 0.647 1.517 1.00 0.00 C ATOM 192 O PRO A 13 -10.339 0.107 2.196 1.00 0.00 O ATOM 193 CB PRO A 13 -9.535 3.041 2.330 1.00 0.00 C ATOM 194 CG PRO A 13 -9.376 3.899 1.121 1.00 0.00 C ATOM 195 CD PRO A 13 -7.958 3.719 0.675 1.00 0.00 C ATOM 0 HA PRO A 13 -8.159 1.432 2.962 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.574 2.745 2.471 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.229 3.569 3.233 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.073 3.603 0.337 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.583 4.944 1.353 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.854 3.854 -0.402 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.291 4.437 1.152 1.00 0.00 H new ATOM 203 N ASP A 14 -9.195 0.277 0.272 1.00 0.00 N ATOM 204 CA ASP A 14 -9.806 -0.888 -0.371 1.00 0.00 C ATOM 205 C ASP A 14 -9.190 -2.154 0.214 1.00 0.00 C ATOM 206 O ASP A 14 -9.760 -3.243 0.141 1.00 0.00 O ATOM 207 CB ASP A 14 -9.561 -0.845 -1.893 1.00 0.00 C ATOM 208 CG ASP A 14 -10.146 -2.042 -2.641 1.00 0.00 C ATOM 209 OD1 ASP A 14 -11.357 -2.046 -2.930 1.00 0.00 O ATOM 210 OD2 ASP A 14 -9.397 -2.994 -2.974 1.00 0.00 O ATOM 0 H ASP A 14 -8.537 0.777 -0.326 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.881 -0.880 -0.191 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.993 0.071 -2.296 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.488 -0.800 -2.079 1.00 0.00 H new