USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot -76:sc= 0.868 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N LYS A 76 -13.117 5.913 -3.541 1.00 1.00 N ATOM 76 CA LYS A 76 -14.313 6.557 -4.122 1.00 1.00 C ATOM 77 C LYS A 76 -14.826 5.842 -5.374 1.00 1.00 C ATOM 78 O LYS A 76 -16.000 5.963 -5.701 1.00 1.00 O ATOM 79 CB LYS A 76 -14.049 8.041 -4.406 1.00 1.00 C ATOM 80 CG LYS A 76 -13.967 8.888 -3.125 1.00 1.00 C ATOM 81 CD LYS A 76 -13.741 10.389 -3.388 1.00 1.00 C ATOM 82 CE LYS A 76 -14.821 11.031 -4.276 1.00 1.00 C ATOM 83 NZ LYS A 76 -14.712 12.519 -4.281 1.00 1.00 N ATOM 0 HA LYS A 76 -15.104 6.478 -3.376 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.116 8.140 -4.961 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.842 8.431 -5.044 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.889 8.763 -2.558 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -13.156 8.511 -2.502 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -13.708 10.915 -2.434 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -12.768 10.524 -3.860 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -14.727 10.655 -5.295 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -15.808 10.739 -3.919 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -15.455 12.919 -4.889 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -14.827 12.879 -3.312 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -13.779 12.797 -4.645 1.00 1.00 H new ATOM 97 N TYR A 77 -13.985 5.046 -6.041 1.00 1.00 N ATOM 98 CA TYR A 77 -14.304 4.401 -7.318 1.00 1.00 C ATOM 99 C TYR A 77 -13.729 2.979 -7.343 1.00 1.00 C ATOM 100 O TYR A 77 -12.623 2.758 -6.843 1.00 1.00 O ATOM 101 CB TYR A 77 -13.707 5.240 -8.464 1.00 1.00 C ATOM 102 CG TYR A 77 -13.945 6.740 -8.382 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.055 7.549 -7.648 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.025 7.335 -9.058 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.236 8.945 -7.590 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.198 8.734 -9.013 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.309 9.544 -8.281 1.00 1.00 C ATOM 108 OH TYR A 77 -14.488 10.895 -8.260 1.00 1.00 O ATOM 0 H TYR A 77 -13.048 4.828 -5.703 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.385 4.337 -7.441 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.632 5.063 -8.496 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.118 4.877 -9.406 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.226 7.095 -7.125 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.721 6.722 -9.611 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.554 9.555 -7.017 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.021 9.188 -9.545 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.277 11.129 -8.792 1.00 1.00 H new ATOM 118 N ARG A 78 -14.446 2.023 -7.946 1.00 1.00 N ATOM 119 CA ARG A 78 -13.993 0.637 -8.132 1.00 1.00 C ATOM 120 C ARG A 78 -14.510 0.052 -9.449 1.00 1.00 C ATOM 121 O ARG A 78 -15.716 -0.066 -9.648 1.00 1.00 O ATOM 122 CB ARG A 78 -14.428 -0.219 -6.926 1.00 1.00 C ATOM 123 CG ARG A 78 -13.750 -1.600 -6.956 1.00 1.00 C ATOM 124 CD ARG A 78 -14.001 -2.396 -5.671 1.00 1.00 C ATOM 125 NE ARG A 78 -13.025 -3.496 -5.540 1.00 1.00 N ATOM 126 CZ ARG A 78 -13.062 -4.517 -4.703 1.00 1.00 C ATOM 127 NH1 ARG A 78 -14.054 -4.705 -3.880 1.00 1.00 N ATOM 128 NH2 ARG A 78 -12.085 -5.376 -4.686 1.00 1.00 N ATOM 0 H ARG A 78 -15.377 2.194 -8.327 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.905 0.631 -8.189 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.173 0.295 -6.000 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.511 -0.341 -6.934 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.121 -2.166 -7.810 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.677 -1.473 -7.099 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.929 -1.735 -4.808 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -15.013 -2.800 -5.679 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.225 -3.464 -6.172 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.837 -4.052 -3.868 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -14.048 -5.505 -3.248 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -11.293 -5.260 -5.318 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -12.111 -6.165 -4.041 1.00 1.00 H new ATOM 142 N ASP A 79 -13.595 -0.331 -10.332 1.00 1.00 N ATOM 143 CA ASP A 79 -13.885 -1.007 -11.598 1.00 1.00 C ATOM 144 C ASP A 79 -14.512 -2.401 -11.365 1.00 1.00 C ATOM 145 O ASP A 79 -13.846 -3.268 -10.790 1.00 1.00 O ATOM 146 CB ASP A 79 -12.579 -1.159 -12.385 1.00 1.00 C ATOM 147 CG ASP A 79 -12.806 -1.997 -13.646 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.631 -1.601 -14.503 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.192 -3.085 -13.738 1.00 1.00 O ATOM 0 H ASP A 79 -12.598 -0.176 -10.185 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.603 -0.407 -12.157 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.196 -0.176 -12.659 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.823 -1.632 -11.758 1.00 1.00 H new ATOM 154 N PRO A 80 -15.755 -2.677 -11.807 1.00 1.00 N ATOM 155 CA PRO A 80 -16.399 -3.975 -11.587 1.00 1.00 C ATOM 156 C PRO A 80 -15.817 -5.110 -12.449 1.00 1.00 C ATOM 157 O PRO A 80 -15.998 -6.285 -12.118 1.00 1.00 O ATOM 158 CB PRO A 80 -17.883 -3.738 -11.894 1.00 1.00 C ATOM 159 CG PRO A 80 -17.851 -2.622 -12.939 1.00 1.00 C ATOM 160 CD PRO A 80 -16.661 -1.773 -12.497 1.00 1.00 C ATOM 0 HA PRO A 80 -16.231 -4.315 -10.565 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.363 -4.637 -12.280 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.436 -3.439 -11.003 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.714 -3.016 -13.946 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.777 -2.047 -12.945 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.172 -1.311 -13.355 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.982 -0.965 -11.839 1.00 1.00 H new ATOM 168 N ALA A 81 -15.125 -4.786 -13.549 1.00 1.00 N ATOM 169 CA ALA A 81 -14.565 -5.766 -14.484 1.00 1.00 C ATOM 170 C ALA A 81 -13.299 -6.476 -13.948 1.00 1.00 C ATOM 171 O ALA A 81 -13.059 -7.638 -14.286 1.00 1.00 O ATOM 172 CB ALA A 81 -14.289 -5.051 -15.812 1.00 1.00 C ATOM 0 H ALA A 81 -14.936 -3.820 -13.817 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.293 -6.565 -14.624 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.871 -5.760 -16.527 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.220 -4.644 -16.207 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.580 -4.240 -15.648 1.00 1.00 H new ATOM 178 N THR A 82 -12.513 -5.806 -13.092 1.00 1.00 N ATOM 179 CA THR A 82 -11.220 -6.296 -12.567 1.00 1.00 C ATOM 180 C THR A 82 -11.060 -6.166 -11.047 1.00 1.00 C ATOM 181 O THR A 82 -10.226 -6.860 -10.458 1.00 1.00 O ATOM 182 CB THR A 82 -10.032 -5.594 -13.222 1.00 1.00 C ATOM 183 OG1 THR A 82 -10.009 -4.220 -12.919 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.025 -5.790 -14.733 1.00 1.00 C ATOM 0 H THR A 82 -12.761 -4.884 -12.734 1.00 1.00 H new ATOM 0 HA THR A 82 -11.230 -7.357 -12.818 1.00 1.00 H new ATOM 0 HB THR A 82 -9.134 -6.055 -12.810 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.685 -3.755 -13.456 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.165 -5.276 -15.163 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.963 -6.854 -14.962 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.942 -5.380 -15.157 1.00 1.00 H new ATOM 192 N GLY A 83 -11.837 -5.292 -10.394 1.00 1.00 N ATOM 193 CA GLY A 83 -11.779 -5.028 -8.952 1.00 1.00 C ATOM 194 C GLY A 83 -10.844 -3.880 -8.538 1.00 1.00 C ATOM 195 O GLY A 83 -10.788 -3.567 -7.348 1.00 1.00 O ATOM 0 H GLY A 83 -12.545 -4.733 -10.870 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.785 -4.802 -8.599 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.459 -5.938 -8.444 1.00 1.00 H new ATOM 199 N LYS A 84 -10.120 -3.255 -9.481 1.00 1.00 N ATOM 200 CA LYS A 84 -9.204 -2.116 -9.238 1.00 1.00 C ATOM 201 C LYS A 84 -9.931 -0.888 -8.672 1.00 1.00 C ATOM 202 O LYS A 84 -11.090 -0.646 -8.996 1.00 1.00 O ATOM 203 CB LYS A 84 -8.468 -1.766 -10.545 1.00 1.00 C ATOM 204 CG LYS A 84 -7.442 -2.852 -10.897 1.00 1.00 C ATOM 205 CD LYS A 84 -6.585 -2.457 -12.106 1.00 1.00 C ATOM 206 CE LYS A 84 -7.377 -2.500 -13.425 1.00 1.00 C ATOM 207 NZ LYS A 84 -6.496 -2.244 -14.602 1.00 1.00 N ATOM 0 H LYS A 84 -10.153 -3.532 -10.462 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.482 -2.420 -8.480 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.188 -1.662 -11.357 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.966 -0.805 -10.439 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.796 -3.034 -10.038 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -7.961 -3.787 -11.109 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -6.190 -1.452 -11.955 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -5.730 -3.129 -12.177 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -7.855 -3.474 -13.532 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -8.173 -1.756 -13.397 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -7.062 -2.280 -15.474 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.060 -1.304 -14.511 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.751 -2.969 -14.642 1.00 1.00 H new ATOM 221 N THR A 85 -9.240 -0.097 -7.851 1.00 1.00 N ATOM 222 CA THR A 85 -9.811 1.018 -7.057 1.00 1.00 C ATOM 223 C THR A 85 -9.086 2.353 -7.265 1.00 1.00 C ATOM 224 O THR A 85 -7.917 2.393 -7.661 1.00 1.00 O ATOM 225 CB THR A 85 -9.783 0.701 -5.546 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.495 0.259 -5.159 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.789 -0.376 -5.149 1.00 1.00 C ATOM 0 H THR A 85 -8.236 -0.209 -7.708 1.00 1.00 H new ATOM 0 HA THR A 85 -10.835 1.119 -7.417 1.00 1.00 H new ATOM 0 HB THR A 85 -10.048 1.628 -5.038 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.491 0.063 -4.199 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.724 -0.557 -4.076 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.796 -0.044 -5.401 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.566 -1.298 -5.686 1.00 1.00 H new ATOM 235 N TRP A 86 -9.785 3.457 -6.964 1.00 1.00 N ATOM 236 CA TRP A 86 -9.247 4.828 -6.951 1.00 1.00 C ATOM 237 C TRP A 86 -9.995 5.709 -5.928 1.00 1.00 C ATOM 238 O TRP A 86 -11.087 5.353 -5.473 1.00 1.00 O ATOM 239 CB TRP A 86 -9.300 5.387 -8.384 1.00 1.00 C ATOM 240 CG TRP A 86 -8.739 6.762 -8.578 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.470 7.148 -8.307 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.416 7.954 -9.077 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.333 8.497 -8.566 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.507 9.052 -9.019 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.706 8.219 -9.575 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.889 10.361 -9.347 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -11.111 9.533 -9.874 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.222 10.605 -9.725 1.00 1.00 C ATOM 0 H TRP A 86 -10.773 3.420 -6.714 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.207 4.824 -6.625 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.762 4.702 -9.039 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.340 5.392 -8.712 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.686 6.500 -7.944 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.466 9.019 -8.437 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.395 7.402 -9.730 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -8.172 11.168 -9.310 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -12.117 9.717 -10.222 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.559 11.616 -9.900 1.00 1.00 H new ATOM 259 N SER A 87 -9.436 6.868 -5.565 1.00 1.00 N ATOM 260 CA SER A 87 -9.911 7.703 -4.439 1.00 1.00 C ATOM 261 C SER A 87 -9.900 9.226 -4.658 1.00 1.00 C ATOM 262 O SER A 87 -10.217 9.970 -3.730 1.00 1.00 O ATOM 263 CB SER A 87 -9.031 7.377 -3.222 1.00 1.00 C ATOM 264 OG SER A 87 -7.684 7.750 -3.491 1.00 1.00 O ATOM 0 H SER A 87 -8.629 7.265 -6.047 1.00 1.00 H new ATOM 0 HA SER A 87 -10.964 7.453 -4.309 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.397 7.908 -2.343 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.086 6.312 -2.996 1.00 1.00 H new ATOM 0 HG SER A 87 -7.126 7.543 -2.713 1.00 1.00 H new ATOM 483 N PHE A 103 -18.866 3.117 -12.018 1.00 1.00 N ATOM 484 CA PHE A 103 -17.878 2.546 -11.079 1.00 1.00 C ATOM 485 C PHE A 103 -17.703 3.371 -9.782 1.00 1.00 C ATOM 486 O PHE A 103 -16.958 2.975 -8.886 1.00 1.00 O ATOM 487 CB PHE A 103 -16.529 2.287 -11.798 1.00 1.00 C ATOM 488 CG PHE A 103 -16.423 2.770 -13.232 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.453 4.148 -13.504 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.372 1.851 -14.298 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.493 4.602 -14.830 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.368 2.310 -15.627 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.441 3.687 -15.894 1.00 1.00 C ATOM 0 HA PHE A 103 -18.278 1.588 -10.747 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.737 2.762 -11.219 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.335 1.214 -11.784 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.445 4.859 -12.691 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.336 0.791 -14.094 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.564 5.660 -15.034 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.309 1.604 -16.442 1.00 1.00 H new ATOM 0 HZ PHE A 103 -16.457 4.041 -16.914 1.00 1.00 H new ATOM 503 N LEU A 104 -18.387 4.514 -9.655 1.00 1.00 N ATOM 504 CA LEU A 104 -18.499 5.296 -8.416 1.00 1.00 C ATOM 505 C LEU A 104 -19.064 4.441 -7.263 1.00 1.00 C ATOM 506 O LEU A 104 -20.093 3.777 -7.419 1.00 1.00 O ATOM 507 CB LEU A 104 -19.395 6.525 -8.681 1.00 1.00 C ATOM 508 CG LEU A 104 -18.629 7.855 -8.739 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.565 8.976 -9.190 1.00 1.00 C ATOM 510 CD2 LEU A 104 -18.032 8.253 -7.384 1.00 1.00 C ATOM 0 H LEU A 104 -18.893 4.934 -10.434 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.506 5.627 -8.111 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.923 6.380 -9.623 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.151 6.587 -7.898 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.813 7.711 -9.447 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -19.015 9.916 -9.229 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.959 8.745 -10.180 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.390 9.067 -8.484 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.502 9.200 -7.484 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.832 8.360 -6.651 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.337 7.482 -7.052 1.00 1.00 H new