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 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 160:sc= -1.1 USER MOD Single : A 20 LYS NZ :NH3+ -142:sc= -2.21! (180deg=-3.84!) USER MOD Single : A 22 THR OG1 : rot 146:sc= -0.191 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -3.136 -2.788 14.303 1.00 0.00 N ATOM 79 CA CYS A 7 -3.952 -1.585 14.310 1.00 0.00 C ATOM 80 C CYS A 7 -5.182 -1.844 15.182 1.00 0.00 C ATOM 81 O CYS A 7 -5.305 -2.907 15.790 1.00 0.00 O ATOM 82 CB CYS A 7 -4.338 -1.157 12.893 1.00 0.00 C ATOM 83 SG CYS A 7 -2.946 -0.562 11.864 1.00 0.00 S ATOM 0 HA CYS A 7 -3.380 -0.756 14.727 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.809 -2.001 12.389 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.086 -0.367 12.958 1.00 0.00 H new ATOM 88 N LEU A 8 -6.062 -0.854 15.217 1.00 0.00 N ATOM 89 CA LEU A 8 -7.278 -0.961 16.005 1.00 0.00 C ATOM 90 C LEU A 8 -8.369 -1.629 15.165 1.00 0.00 C ATOM 91 O LEU A 8 -8.937 -2.641 15.571 1.00 0.00 O ATOM 92 CB LEU A 8 -7.680 0.408 16.559 1.00 0.00 C ATOM 93 CG LEU A 8 -9.032 0.473 17.271 1.00 0.00 C ATOM 94 CD1 LEU A 8 -9.060 -0.460 18.483 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.385 1.913 17.648 1.00 0.00 C ATOM 0 H LEU A 8 -5.957 0.026 14.712 1.00 0.00 H new ATOM 0 HA LEU A 8 -7.113 -1.596 16.876 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.909 0.737 17.256 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.691 1.122 15.736 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.799 0.124 16.579 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -10.033 -0.394 18.971 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.886 -1.485 18.157 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.281 -0.166 19.186 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.351 1.931 18.153 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.620 2.313 18.314 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.436 2.523 16.746 1.00 0.00 H new ATOM 107 N ALA A 9 -8.627 -1.034 14.009 1.00 0.00 N ATOM 108 CA ALA A 9 -9.640 -1.559 13.109 1.00 0.00 C ATOM 109 C ALA A 9 -10.041 -0.471 12.111 1.00 0.00 C ATOM 110 O ALA A 9 -10.865 0.387 12.420 1.00 0.00 O ATOM 111 CB ALA A 9 -10.830 -2.072 13.922 1.00 0.00 C ATOM 0 H ALA A 9 -8.153 -0.195 13.676 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.248 -2.402 12.539 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.590 -2.466 13.247 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.497 -2.863 14.594 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.252 -1.254 14.505 1.00 0.00 H new ATOM 117 N GLY A 10 -9.438 -0.543 10.932 1.00 0.00 N ATOM 118 CA GLY A 10 -9.723 0.425 9.887 1.00 0.00 C ATOM 119 C GLY A 10 -8.457 1.185 9.484 1.00 0.00 C ATOM 120 O GLY A 10 -8.300 1.566 8.325 1.00 0.00 O ATOM 0 H GLY A 10 -8.754 -1.256 10.678 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.138 -0.085 9.017 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.479 1.129 10.235 1.00 0.00 H new ATOM 124 N TYR A 11 -7.586 1.382 10.463 1.00 0.00 N ATOM 125 CA TYR A 11 -6.340 2.090 10.225 1.00 0.00 C ATOM 126 C TYR A 11 -5.384 1.245 9.379 1.00 0.00 C ATOM 127 O TYR A 11 -5.449 0.017 9.402 1.00 0.00 O ATOM 128 CB TYR A 11 -5.716 2.318 11.603 1.00 0.00 C ATOM 129 CG TYR A 11 -6.537 3.232 12.514 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.433 4.603 12.390 1.00 0.00 C ATOM 131 CD2 TYR A 11 -7.381 2.687 13.460 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.207 5.463 13.249 1.00 0.00 C ATOM 133 CE2 TYR A 11 -8.154 3.547 14.318 1.00 0.00 C ATOM 134 CZ TYR A 11 -8.028 4.893 14.169 1.00 0.00 C ATOM 135 OH TYR A 11 -8.759 5.706 14.979 1.00 0.00 O ATOM 0 H TYR A 11 -7.719 1.063 11.423 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.523 3.022 9.689 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.585 1.354 12.095 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.723 2.748 11.474 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.772 5.030 11.650 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.462 1.614 13.557 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.136 6.537 13.163 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.818 3.133 15.062 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.301 5.161 15.586 1.00 0.00 H new ATOM 145 N MET A 12 -4.520 1.938 8.653 1.00 0.00 N ATOM 146 CA MET A 12 -3.551 1.268 7.801 1.00 0.00 C ATOM 147 C MET A 12 -2.121 1.597 8.233 1.00 0.00 C ATOM 148 O MET A 12 -1.894 2.566 8.956 1.00 0.00 O ATOM 149 CB MET A 12 -3.760 1.704 6.350 1.00 0.00 C ATOM 150 CG MET A 12 -3.901 3.225 6.249 1.00 0.00 C ATOM 151 SD MET A 12 -3.046 3.823 4.800 1.00 0.00 S ATOM 152 CE MET A 12 -3.694 5.484 4.721 1.00 0.00 C ATOM 0 H MET A 12 -4.470 2.957 8.637 1.00 0.00 H new ATOM 0 HA MET A 12 -3.699 0.192 7.891 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.918 1.372 5.742 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.653 1.225 5.948 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.955 3.498 6.198 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.492 3.696 7.143 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.261 6.003 3.866 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.778 5.447 4.612 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.440 6.018 5.637 1.00 0.00 H new ATOM 162 N ARG A 13 -1.192 0.772 7.771 1.00 0.00 N ATOM 163 CA ARG A 13 0.210 0.964 8.101 1.00 0.00 C ATOM 164 C ARG A 13 0.931 1.680 6.957 1.00 0.00 C ATOM 165 O ARG A 13 1.183 1.087 5.909 1.00 0.00 O ATOM 166 CB ARG A 13 0.900 -0.375 8.370 1.00 0.00 C ATOM 167 CG ARG A 13 1.975 -0.229 9.449 1.00 0.00 C ATOM 168 CD ARG A 13 1.469 -0.740 10.800 1.00 0.00 C ATOM 169 NE ARG A 13 2.550 -1.467 11.503 1.00 0.00 N ATOM 170 CZ ARG A 13 2.855 -2.754 11.286 1.00 0.00 C ATOM 171 NH1 ARG A 13 2.163 -3.463 10.383 1.00 0.00 N ATOM 172 NH2 ARG A 13 3.851 -3.331 11.970 1.00 0.00 N ATOM 0 H ARG A 13 -1.383 -0.030 7.171 1.00 0.00 H new ATOM 0 HA ARG A 13 0.258 1.573 9.004 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.161 -1.112 8.684 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.351 -0.748 7.450 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.866 -0.784 9.157 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.266 0.818 9.538 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.126 0.096 11.409 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.613 -1.399 10.652 1.00 0.00 H new ATOM 0 HE ARG A 13 3.097 -0.956 12.196 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.405 -3.023 9.861 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.395 -4.442 10.217 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.378 -2.791 12.656 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.083 -4.310 11.805 1.00 0.00 H new ATOM 186 N THR A 14 1.242 2.945 7.198 1.00 0.00 N ATOM 187 CA THR A 14 1.928 3.749 6.201 1.00 0.00 C ATOM 188 C THR A 14 3.266 3.108 5.826 1.00 0.00 C ATOM 189 O THR A 14 3.431 1.895 5.947 1.00 0.00 O ATOM 190 CB THR A 14 2.069 5.170 6.753 1.00 0.00 C ATOM 191 OG1 THR A 14 2.918 5.017 7.888 1.00 0.00 O ATOM 192 CG2 THR A 14 0.759 5.702 7.337 1.00 0.00 C ATOM 0 H THR A 14 1.032 3.433 8.069 1.00 0.00 H new ATOM 0 HA THR A 14 1.357 3.800 5.274 1.00 0.00 H new ATOM 0 HB THR A 14 2.411 5.836 5.961 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.321 5.881 8.114 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.913 6.713 7.715 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.006 5.717 6.560 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.435 5.055 8.152 1.00 0.00 H new ATOM 200 N ALA A 15 4.186 3.950 5.381 1.00 0.00 N ATOM 201 CA ALA A 15 5.504 3.481 4.989 1.00 0.00 C ATOM 202 C ALA A 15 6.467 3.634 6.169 1.00 0.00 C ATOM 203 O ALA A 15 7.676 3.467 6.013 1.00 0.00 O ATOM 204 CB ALA A 15 5.972 4.247 3.751 1.00 0.00 C ATOM 0 H ALA A 15 4.045 4.955 5.283 1.00 0.00 H new ATOM 0 HA ALA A 15 5.472 2.424 4.725 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.961 3.895 3.457 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.270 4.081 2.934 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.019 5.312 3.978 1.00 0.00 H new ATOM 210 N ASP A 16 5.895 3.950 7.321 1.00 0.00 N ATOM 211 CA ASP A 16 6.688 4.129 8.526 1.00 0.00 C ATOM 212 C ASP A 16 6.323 3.040 9.537 1.00 0.00 C ATOM 213 O ASP A 16 7.076 2.781 10.475 1.00 0.00 O ATOM 214 CB ASP A 16 6.409 5.487 9.173 1.00 0.00 C ATOM 215 CG ASP A 16 7.306 5.833 10.363 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.484 5.417 10.325 1.00 0.00 O ATOM 217 OD2 ASP A 16 6.794 6.506 11.283 1.00 0.00 O ATOM 0 H ASP A 16 4.892 4.087 7.446 1.00 0.00 H new ATOM 0 HA ASP A 16 7.741 4.072 8.249 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.520 6.263 8.416 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.370 5.509 9.502 1.00 0.00 H new ATOM 222 N GLY A 17 5.169 2.431 9.313 1.00 0.00 N ATOM 223 CA GLY A 17 4.696 1.375 10.192 1.00 0.00 C ATOM 224 C GLY A 17 3.680 1.916 11.201 1.00 0.00 C ATOM 225 O GLY A 17 3.197 1.177 12.057 1.00 0.00 O ATOM 0 H GLY A 17 4.547 2.649 8.535 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.239 0.582 9.600 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.540 0.932 10.722 1.00 0.00 H new ATOM 229 N ARG A 18 3.386 3.201 11.067 1.00 0.00 N ATOM 230 CA ARG A 18 2.437 3.849 11.956 1.00 0.00 C ATOM 231 C ARG A 18 1.009 3.644 11.448 1.00 0.00 C ATOM 232 O ARG A 18 0.674 4.064 10.341 1.00 0.00 O ATOM 233 CB ARG A 18 2.722 5.348 12.069 1.00 0.00 C ATOM 234 CG ARG A 18 2.205 6.097 10.839 1.00 0.00 C ATOM 235 CD ARG A 18 2.965 7.410 10.638 1.00 0.00 C ATOM 236 NE ARG A 18 2.010 8.534 10.515 1.00 0.00 N ATOM 237 CZ ARG A 18 2.354 9.775 10.145 1.00 0.00 C ATOM 238 NH1 ARG A 18 3.632 10.059 9.859 1.00 0.00 N ATOM 239 NH2 ARG A 18 1.420 10.732 10.061 1.00 0.00 N ATOM 0 H ARG A 18 3.789 3.811 10.356 1.00 0.00 H new ATOM 0 HA ARG A 18 2.544 3.396 12.942 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.249 5.745 12.967 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.794 5.511 12.175 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.314 5.470 9.954 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.141 6.302 10.954 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.637 7.583 11.479 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.584 7.348 9.743 1.00 0.00 H new ATOM 0 HE ARG A 18 1.028 8.353 10.725 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.343 9.330 9.923 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.894 11.004 9.577 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.447 10.516 10.279 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.682 11.677 9.779 1.00 0.00 H new ATOM 253 N CYS A 19 0.205 2.999 12.281 1.00 0.00 N ATOM 254 CA CYS A 19 -1.179 2.733 11.929 1.00 0.00 C ATOM 255 C CYS A 19 -1.899 4.073 11.763 1.00 0.00 C ATOM 256 O CYS A 19 -2.316 4.684 12.745 1.00 0.00 O ATOM 257 CB CYS A 19 -1.865 1.842 12.967 1.00 0.00 C ATOM 258 SG CYS A 19 -1.291 0.105 12.986 1.00 0.00 S ATOM 0 H CYS A 19 0.486 2.653 13.198 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.218 2.182 10.990 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.708 2.273 13.956 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.939 1.853 12.782 1.00 0.00 H new ATOM 263 N LYS A 20 -2.021 4.491 10.511 1.00 0.00 N ATOM 264 CA LYS A 20 -2.682 5.748 10.204 1.00 0.00 C ATOM 265 C LYS A 20 -4.158 5.482 9.899 1.00 0.00 C ATOM 266 O LYS A 20 -4.558 4.335 9.704 1.00 0.00 O ATOM 267 CB LYS A 20 -1.945 6.481 9.081 1.00 0.00 C ATOM 268 CG LYS A 20 -0.976 7.520 9.649 1.00 0.00 C ATOM 269 CD LYS A 20 -1.151 8.871 8.953 1.00 0.00 C ATOM 270 CE LYS A 20 -1.348 9.993 9.975 1.00 0.00 C ATOM 271 NZ LYS A 20 -1.062 11.309 9.361 1.00 0.00 N ATOM 0 H LYS A 20 -1.674 3.982 9.698 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.649 6.416 11.065 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.397 5.763 8.471 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.666 6.970 8.427 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.146 7.634 10.720 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.050 7.173 9.524 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.276 9.084 8.338 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.009 8.830 8.282 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.371 9.975 10.351 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.691 9.834 10.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.578 11.917 10.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.453 11.179 8.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.954 11.758 9.070 1.00 0.00 H new ATOM 285 N PRO A 21 -4.946 6.588 9.865 1.00 0.00 N ATOM 286 CA PRO A 21 -6.369 6.486 9.587 1.00 0.00 C ATOM 287 C PRO A 21 -6.620 6.221 8.101 1.00 0.00 C ATOM 288 O PRO A 21 -5.922 6.760 7.245 1.00 0.00 O ATOM 289 CB PRO A 21 -6.959 7.803 10.064 1.00 0.00 C ATOM 290 CG PRO A 21 -5.792 8.772 10.161 1.00 0.00 C ATOM 291 CD PRO A 21 -4.508 7.962 10.091 1.00 0.00 C ATOM 0 HA PRO A 21 -6.838 5.646 10.100 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.713 8.168 9.367 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.449 7.684 11.030 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.830 9.498 9.349 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.839 9.334 11.094 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.864 8.310 9.283 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.935 8.048 11.014 1.00 0.00 H new ATOM 299 N THR A 22 -7.618 5.390 7.842 1.00 0.00 N ATOM 300 CA THR A 22 -7.970 5.046 6.475 1.00 0.00 C ATOM 301 C THR A 22 -9.247 5.776 6.053 1.00 0.00 C ATOM 302 O THR A 22 -9.790 5.516 4.980 1.00 0.00 O ATOM 303 CB THR A 22 -8.083 3.523 6.383 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.929 3.048 7.073 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.901 3.007 4.955 1.00 0.00 C ATOM 0 H THR A 22 -8.194 4.944 8.556 1.00 0.00 H new ATOM 0 HA THR A 22 -7.200 5.372 5.776 1.00 0.00 H new ATOM 0 HB THR A 22 -9.055 3.208 6.761 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.146 2.213 7.538 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.991 1.921 4.946 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.667 3.439 4.311 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.915 3.293 4.588 1.00 0.00 H new