USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 171:sc= -2.95! (180deg=-3.43!) USER MOD Single : A 14 THR OG1 : rot -98:sc= -1.61 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 168:sc= 0.424 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.832 -2.623 14.374 1.00 0.00 N ATOM 79 CA CYS A 7 -3.708 -1.466 14.308 1.00 0.00 C ATOM 80 C CYS A 7 -4.946 -1.750 15.161 1.00 0.00 C ATOM 81 O CYS A 7 -5.085 -2.839 15.715 1.00 0.00 O ATOM 82 CB CYS A 7 -4.076 -1.117 12.865 1.00 0.00 C ATOM 83 SG CYS A 7 -2.729 -0.349 11.894 1.00 0.00 S ATOM 0 HA CYS A 7 -3.190 -0.592 14.703 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.398 -2.026 12.357 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.929 -0.439 12.876 1.00 0.00 H new ATOM 88 N LEU A 8 -5.813 -0.751 15.239 1.00 0.00 N ATOM 89 CA LEU A 8 -7.035 -0.881 16.015 1.00 0.00 C ATOM 90 C LEU A 8 -8.072 -1.654 15.199 1.00 0.00 C ATOM 91 O LEU A 8 -8.577 -2.684 15.645 1.00 0.00 O ATOM 92 CB LEU A 8 -7.520 0.493 16.484 1.00 0.00 C ATOM 93 CG LEU A 8 -8.891 0.524 17.162 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.902 -0.355 18.415 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.321 1.960 17.465 1.00 0.00 C ATOM 0 H LEU A 8 -5.694 0.151 14.778 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.851 -1.455 16.923 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.784 0.899 17.178 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.547 1.160 15.623 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.624 0.109 16.470 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.888 -0.316 18.878 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.671 -1.384 18.140 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.155 0.008 19.121 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.299 1.953 17.947 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.593 2.425 18.129 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.378 2.526 16.535 1.00 0.00 H new ATOM 107 N ALA A 9 -8.361 -1.128 14.017 1.00 0.00 N ATOM 108 CA ALA A 9 -9.329 -1.756 13.135 1.00 0.00 C ATOM 109 C ALA A 9 -9.805 -0.736 12.098 1.00 0.00 C ATOM 110 O ALA A 9 -10.751 0.010 12.344 1.00 0.00 O ATOM 111 CB ALA A 9 -10.483 -2.324 13.964 1.00 0.00 C ATOM 0 H ALA A 9 -7.941 -0.274 13.650 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.874 -2.587 12.596 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.209 -2.795 13.302 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.097 -3.064 14.665 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.965 -1.518 14.516 1.00 0.00 H new ATOM 117 N GLY A 10 -9.127 -0.737 10.960 1.00 0.00 N ATOM 118 CA GLY A 10 -9.467 0.178 9.885 1.00 0.00 C ATOM 119 C GLY A 10 -8.251 1.002 9.458 1.00 0.00 C ATOM 120 O GLY A 10 -8.048 1.247 8.271 1.00 0.00 O ATOM 0 H GLY A 10 -8.343 -1.358 10.759 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.847 -0.384 9.032 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.266 0.845 10.210 1.00 0.00 H new ATOM 124 N TYR A 11 -7.472 1.405 10.452 1.00 0.00 N ATOM 125 CA TYR A 11 -6.280 2.195 10.195 1.00 0.00 C ATOM 126 C TYR A 11 -5.377 1.508 9.168 1.00 0.00 C ATOM 127 O TYR A 11 -5.447 0.293 8.990 1.00 0.00 O ATOM 128 CB TYR A 11 -5.537 2.285 11.529 1.00 0.00 C ATOM 129 CG TYR A 11 -6.229 3.168 12.569 1.00 0.00 C ATOM 130 CD1 TYR A 11 -5.969 4.523 12.607 1.00 0.00 C ATOM 131 CD2 TYR A 11 -7.116 2.610 13.468 1.00 0.00 C ATOM 132 CE1 TYR A 11 -6.621 5.354 13.586 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.767 3.441 14.446 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.489 4.772 14.457 1.00 0.00 C ATOM 135 OH TYR A 11 -8.103 5.557 15.381 1.00 0.00 O ATOM 0 H TYR A 11 -7.643 1.199 11.436 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.548 3.174 9.799 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.423 1.281 11.938 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.534 2.672 11.349 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.277 4.960 11.903 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.321 1.550 13.437 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.425 6.415 13.628 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.461 3.017 15.156 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.696 5.007 15.935 1.00 0.00 H new ATOM 145 N MET A 12 -4.552 2.315 8.518 1.00 0.00 N ATOM 146 CA MET A 12 -3.637 1.801 7.514 1.00 0.00 C ATOM 147 C MET A 12 -2.193 1.831 8.019 1.00 0.00 C ATOM 148 O MET A 12 -1.870 2.582 8.938 1.00 0.00 O ATOM 149 CB MET A 12 -3.750 2.641 6.241 1.00 0.00 C ATOM 150 CG MET A 12 -3.836 4.132 6.575 1.00 0.00 C ATOM 151 SD MET A 12 -3.673 5.102 5.085 1.00 0.00 S ATOM 152 CE MET A 12 -2.730 6.481 5.715 1.00 0.00 C ATOM 0 H MET A 12 -4.498 3.323 8.667 1.00 0.00 H new ATOM 0 HA MET A 12 -3.906 0.766 7.302 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.887 2.457 5.602 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.633 2.339 5.679 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.788 4.350 7.059 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.051 4.401 7.281 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.402 7.107 4.885 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.352 7.070 6.389 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.860 6.110 6.256 1.00 0.00 H new ATOM 162 N ARG A 13 -1.364 1.005 7.398 1.00 0.00 N ATOM 163 CA ARG A 13 0.037 0.928 7.775 1.00 0.00 C ATOM 164 C ARG A 13 0.885 1.799 6.847 1.00 0.00 C ATOM 165 O ARG A 13 1.124 1.437 5.696 1.00 0.00 O ATOM 166 CB ARG A 13 0.545 -0.514 7.714 1.00 0.00 C ATOM 167 CG ARG A 13 1.293 -0.887 8.995 1.00 0.00 C ATOM 168 CD ARG A 13 2.547 -1.706 8.680 1.00 0.00 C ATOM 169 NE ARG A 13 3.132 -2.238 9.931 1.00 0.00 N ATOM 170 CZ ARG A 13 4.357 -2.772 10.020 1.00 0.00 C ATOM 171 NH1 ARG A 13 5.135 -2.848 8.931 1.00 0.00 N ATOM 172 NH2 ARG A 13 4.806 -3.229 11.197 1.00 0.00 N ATOM 0 H ARG A 13 -1.636 0.383 6.636 1.00 0.00 H new ATOM 0 HA ARG A 13 0.125 1.290 8.799 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.295 -1.193 7.568 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.205 -0.635 6.855 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.572 0.018 9.534 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.636 -1.459 9.650 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.296 -2.527 8.008 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.278 -1.084 8.163 1.00 0.00 H new ATOM 0 HE ARG A 13 2.567 -2.195 10.779 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.794 -2.499 8.035 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.068 -3.255 8.998 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.215 -3.170 12.026 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.739 -3.636 11.264 1.00 0.00 H new ATOM 186 N THR A 14 1.317 2.931 7.382 1.00 0.00 N ATOM 187 CA THR A 14 2.134 3.858 6.616 1.00 0.00 C ATOM 188 C THR A 14 3.427 3.179 6.162 1.00 0.00 C ATOM 189 O THR A 14 3.561 1.961 6.261 1.00 0.00 O ATOM 190 CB THR A 14 2.370 5.102 7.476 1.00 0.00 C ATOM 191 OG1 THR A 14 2.624 4.582 8.778 1.00 0.00 O ATOM 192 CG2 THR A 14 1.103 5.942 7.652 1.00 0.00 C ATOM 0 H THR A 14 1.117 3.228 8.337 1.00 0.00 H new ATOM 0 HA THR A 14 1.629 4.168 5.702 1.00 0.00 H new ATOM 0 HB THR A 14 3.151 5.713 7.022 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.803 4.619 9.311 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.326 6.812 8.270 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.747 6.272 6.676 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.333 5.341 8.136 1.00 0.00 H new ATOM 200 N ALA A 15 4.347 3.998 5.672 1.00 0.00 N ATOM 201 CA ALA A 15 5.624 3.491 5.201 1.00 0.00 C ATOM 202 C ALA A 15 6.549 3.260 6.399 1.00 0.00 C ATOM 203 O ALA A 15 7.683 2.813 6.235 1.00 0.00 O ATOM 204 CB ALA A 15 6.220 4.470 4.186 1.00 0.00 C ATOM 0 H ALA A 15 4.233 5.008 5.591 1.00 0.00 H new ATOM 0 HA ALA A 15 5.494 2.535 4.694 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.178 4.089 3.833 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.539 4.578 3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.368 5.440 4.660 1.00 0.00 H new ATOM 210 N ASP A 16 6.030 3.575 7.576 1.00 0.00 N ATOM 211 CA ASP A 16 6.794 3.407 8.800 1.00 0.00 C ATOM 212 C ASP A 16 6.050 2.449 9.733 1.00 0.00 C ATOM 213 O ASP A 16 6.558 2.093 10.796 1.00 0.00 O ATOM 214 CB ASP A 16 6.964 4.741 9.530 1.00 0.00 C ATOM 215 CG ASP A 16 8.356 4.983 10.119 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.566 4.553 11.274 1.00 0.00 O ATOM 217 OD2 ASP A 16 9.178 5.592 9.401 1.00 0.00 O ATOM 0 H ASP A 16 5.089 3.946 7.708 1.00 0.00 H new ATOM 0 HA ASP A 16 7.775 3.013 8.534 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.734 5.550 8.836 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.231 4.793 10.335 1.00 0.00 H new ATOM 222 N GLY A 17 4.860 2.059 9.303 1.00 0.00 N ATOM 223 CA GLY A 17 4.041 1.150 10.087 1.00 0.00 C ATOM 224 C GLY A 17 2.995 1.916 10.900 1.00 0.00 C ATOM 225 O GLY A 17 2.036 1.326 11.395 1.00 0.00 O ATOM 0 H GLY A 17 4.442 2.356 8.421 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.544 0.440 9.426 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.675 0.570 10.758 1.00 0.00 H new ATOM 229 N ARG A 18 3.216 3.217 11.012 1.00 0.00 N ATOM 230 CA ARG A 18 2.305 4.069 11.757 1.00 0.00 C ATOM 231 C ARG A 18 0.862 3.817 11.315 1.00 0.00 C ATOM 232 O ARG A 18 0.479 4.170 10.201 1.00 0.00 O ATOM 233 CB ARG A 18 2.642 5.548 11.554 1.00 0.00 C ATOM 234 CG ARG A 18 4.136 5.803 11.761 1.00 0.00 C ATOM 235 CD ARG A 18 4.364 6.983 12.708 1.00 0.00 C ATOM 236 NE ARG A 18 5.802 7.335 12.741 1.00 0.00 N ATOM 237 CZ ARG A 18 6.710 6.714 13.506 1.00 0.00 C ATOM 238 NH1 ARG A 18 6.335 5.707 14.307 1.00 0.00 N ATOM 239 NH2 ARG A 18 7.992 7.100 13.471 1.00 0.00 N ATOM 0 H ARG A 18 4.013 3.702 10.599 1.00 0.00 H new ATOM 0 HA ARG A 18 2.413 3.825 12.814 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.353 5.856 10.549 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.066 6.155 12.252 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.608 4.909 12.168 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.611 6.005 10.801 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.778 7.842 12.380 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.021 6.727 13.710 1.00 0.00 H new ATOM 0 HE ARG A 18 6.121 8.098 12.144 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.359 5.413 14.334 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.026 5.234 14.889 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.277 7.867 12.862 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.683 6.627 14.053 1.00 0.00 H new ATOM 253 N CYS A 19 0.099 3.208 12.212 1.00 0.00 N ATOM 254 CA CYS A 19 -1.293 2.905 11.928 1.00 0.00 C ATOM 255 C CYS A 19 -2.034 4.222 11.692 1.00 0.00 C ATOM 256 O CYS A 19 -2.559 4.820 12.632 1.00 0.00 O ATOM 257 CB CYS A 19 -1.933 2.082 13.050 1.00 0.00 C ATOM 258 SG CYS A 19 -1.280 0.381 13.222 1.00 0.00 S ATOM 0 H CYS A 19 0.419 2.917 13.136 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.358 2.288 11.032 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.791 2.608 13.994 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.007 2.028 12.874 1.00 0.00 H new ATOM 263 N LYS A 20 -2.054 4.637 10.435 1.00 0.00 N ATOM 264 CA LYS A 20 -2.723 5.873 10.064 1.00 0.00 C ATOM 265 C LYS A 20 -4.213 5.598 9.852 1.00 0.00 C ATOM 266 O LYS A 20 -4.631 4.444 9.784 1.00 0.00 O ATOM 267 CB LYS A 20 -2.036 6.511 8.855 1.00 0.00 C ATOM 268 CG LYS A 20 -1.151 7.683 9.282 1.00 0.00 C ATOM 269 CD LYS A 20 -1.133 8.776 8.212 1.00 0.00 C ATOM 270 CE LYS A 20 -0.145 9.886 8.577 1.00 0.00 C ATOM 271 NZ LYS A 20 0.351 10.560 7.357 1.00 0.00 N ATOM 0 H LYS A 20 -1.617 4.139 9.659 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.646 6.605 10.868 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.432 5.764 8.339 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.788 6.858 8.146 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.517 8.096 10.222 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.136 7.330 9.463 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.860 8.343 7.250 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.132 9.196 8.100 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.630 10.612 9.229 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.693 9.467 9.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.020 11.310 7.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.832 9.867 6.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.450 10.977 6.841 1.00 0.00 H new ATOM 285 N PRO A 21 -4.992 6.708 9.751 1.00 0.00 N ATOM 286 CA PRO A 21 -6.427 6.598 9.549 1.00 0.00 C ATOM 287 C PRO A 21 -6.747 6.199 8.107 1.00 0.00 C ATOM 288 O PRO A 21 -6.060 6.616 7.176 1.00 0.00 O ATOM 289 CB PRO A 21 -6.983 7.962 9.925 1.00 0.00 C ATOM 290 CG PRO A 21 -5.803 8.921 9.878 1.00 0.00 C ATOM 291 CD PRO A 21 -4.531 8.091 9.827 1.00 0.00 C ATOM 0 HA PRO A 21 -6.880 5.817 10.159 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.765 8.270 9.230 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.430 7.941 10.919 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.872 9.569 9.004 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.802 9.568 10.755 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.922 8.353 8.962 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.916 8.255 10.712 1.00 0.00 H new ATOM 299 N THR A 22 -7.793 5.397 7.968 1.00 0.00 N ATOM 300 CA THR A 22 -8.213 4.937 6.654 1.00 0.00 C ATOM 301 C THR A 22 -9.551 5.572 6.270 1.00 0.00 C ATOM 302 O THR A 22 -10.153 5.199 5.264 1.00 0.00 O ATOM 303 CB THR A 22 -8.252 3.407 6.679 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.951 3.035 7.126 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.352 2.801 5.279 1.00 0.00 C ATOM 0 H THR A 22 -8.362 5.054 8.742 1.00 0.00 H new ATOM 0 HA THR A 22 -7.508 5.246 5.882 1.00 0.00 H new ATOM 0 HB THR A 22 -9.099 3.075 7.279 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.943 2.082 7.353 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.376 1.714 5.354 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.263 3.152 4.795 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.488 3.105 4.688 1.00 0.00 H new