USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 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 7 HIS : no HD1:sc= -0.0587 X(o=-0.059,f=0) USER MOD Single : A 13 CYS SG : rot 180:sc= 0.0462 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N VAL A 6 -2.823 -3.063 2.771 1.00 0.00 N ATOM 79 CA VAL A 6 -2.363 -1.708 3.004 1.00 0.00 C ATOM 80 C VAL A 6 -3.540 -0.777 3.289 1.00 0.00 C ATOM 81 O VAL A 6 -4.696 -1.170 3.143 1.00 0.00 O ATOM 82 CB VAL A 6 -1.577 -1.166 1.790 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.286 -0.512 2.245 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.294 -2.266 0.776 1.00 0.00 C ATOM 0 HA VAL A 6 -1.703 -1.737 3.871 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.195 -0.414 1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.256 -0.135 1.378 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.514 0.315 2.918 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.329 -1.245 2.767 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.740 -1.851 -0.066 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.704 -3.052 1.247 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.236 -2.684 0.420 1.00 0.00 H new ATOM 94 N HIS A 7 -3.237 0.449 3.708 1.00 0.00 N ATOM 95 CA HIS A 7 -4.260 1.464 3.964 1.00 0.00 C ATOM 96 C HIS A 7 -5.048 1.792 2.699 1.00 0.00 C ATOM 97 O HIS A 7 -6.265 1.623 2.656 1.00 0.00 O ATOM 98 CB HIS A 7 -3.607 2.738 4.520 1.00 0.00 C ATOM 99 CG HIS A 7 -4.538 3.910 4.636 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.398 4.100 5.692 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.734 4.955 3.799 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.086 5.213 5.501 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.698 5.751 4.361 1.00 0.00 N ATOM 0 H HIS A 7 -2.283 0.767 3.879 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.957 1.062 4.700 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.192 2.520 5.504 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.772 3.015 3.876 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.225 5.129 2.862 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.838 5.613 6.165 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.057 6.619 3.962 1.00 0.00 H new ATOM 112 N ARG A 8 -4.358 2.292 1.680 1.00 0.00 N ATOM 113 CA ARG A 8 -5.012 2.656 0.436 1.00 0.00 C ATOM 114 C ARG A 8 -5.274 1.430 -0.428 1.00 0.00 C ATOM 115 O ARG A 8 -4.605 0.406 -0.294 1.00 0.00 O ATOM 116 CB ARG A 8 -4.157 3.606 -0.391 1.00 0.00 C ATOM 117 CG ARG A 8 -3.712 4.869 0.307 1.00 0.00 C ATOM 118 CD ARG A 8 -3.020 5.762 -0.692 1.00 0.00 C ATOM 119 NE ARG A 8 -2.713 7.085 -0.176 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.170 8.052 -0.914 1.00 0.00 C ATOM 121 NH1 ARG A 8 -1.935 7.854 -2.215 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.887 9.223 -0.363 1.00 0.00 N ATOM 0 H ARG A 8 -3.351 2.453 1.694 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.948 3.137 0.719 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.271 3.068 -0.727 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.717 3.885 -1.283 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.570 5.382 0.740 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.037 4.628 1.128 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.095 5.284 -1.015 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.651 5.863 -1.575 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.924 7.284 0.802 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.172 6.960 -2.646 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.519 8.597 -2.777 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.085 9.383 0.625 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.471 9.965 -0.926 1.00 0.00 H new ATOM 136 N PRO A 9 -6.248 1.542 -1.333 1.00 0.00 N ATOM 137 CA PRO A 9 -6.448 0.605 -2.418 1.00 0.00 C ATOM 138 C PRO A 9 -5.801 1.139 -3.695 1.00 0.00 C ATOM 139 O PRO A 9 -6.039 0.648 -4.799 1.00 0.00 O ATOM 140 CB PRO A 9 -7.965 0.589 -2.547 1.00 0.00 C ATOM 141 CG PRO A 9 -8.401 1.970 -2.147 1.00 0.00 C ATOM 142 CD PRO A 9 -7.265 2.594 -1.363 1.00 0.00 C ATOM 0 HA PRO A 9 -6.014 -0.380 -2.247 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.272 0.357 -3.567 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.409 -0.168 -1.901 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.634 2.569 -3.027 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.307 1.926 -1.542 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.893 3.497 -1.847 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.579 2.877 -0.358 1.00 0.00 H new ATOM 150 N ASP A 10 -4.986 2.167 -3.501 1.00 0.00 N ATOM 151 CA ASP A 10 -4.380 2.928 -4.583 1.00 0.00 C ATOM 152 C ASP A 10 -2.879 2.695 -4.640 1.00 0.00 C ATOM 153 O ASP A 10 -2.263 2.782 -5.699 1.00 0.00 O ATOM 154 CB ASP A 10 -4.696 4.420 -4.364 1.00 0.00 C ATOM 155 CG ASP A 10 -3.599 5.361 -4.829 1.00 0.00 C ATOM 156 OD1 ASP A 10 -2.811 5.825 -3.969 1.00 0.00 O ATOM 157 OD2 ASP A 10 -3.535 5.658 -6.038 1.00 0.00 O ATOM 0 H ASP A 10 -4.724 2.500 -2.573 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.792 2.599 -5.537 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.618 4.666 -4.890 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.880 4.589 -3.303 1.00 0.00 H new ATOM 162 N TRP A 11 -2.307 2.338 -3.506 1.00 0.00 N ATOM 163 CA TRP A 11 -0.865 2.264 -3.384 1.00 0.00 C ATOM 164 C TRP A 11 -0.415 0.830 -3.080 1.00 0.00 C ATOM 165 O TRP A 11 -1.246 -0.031 -2.781 1.00 0.00 O ATOM 166 CB TRP A 11 -0.403 3.279 -2.321 1.00 0.00 C ATOM 167 CG TRP A 11 -0.703 2.934 -0.895 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.379 1.856 -0.407 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.333 3.717 0.241 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.459 1.930 0.955 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.819 3.059 1.380 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.365 4.913 0.398 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.630 3.560 2.661 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.556 5.407 1.669 1.00 0.00 C ATOM 175 CH2 TRP A 11 0.055 4.731 2.784 1.00 0.00 C ATOM 0 H TRP A 11 -2.818 2.095 -2.658 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.392 2.529 -4.330 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.674 3.412 -2.421 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.865 4.241 -2.544 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.791 1.060 -1.009 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.923 1.250 1.558 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.749 5.443 -0.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.012 3.041 3.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.101 6.330 1.806 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.215 5.147 3.768 1.00 0.00 H new ATOM 186 N PRO A 12 0.895 0.539 -3.177 1.00 0.00 N ATOM 187 CA PRO A 12 1.428 -0.799 -2.897 1.00 0.00 C ATOM 188 C PRO A 12 1.589 -1.061 -1.403 1.00 0.00 C ATOM 189 O PRO A 12 1.099 -0.302 -0.574 1.00 0.00 O ATOM 190 CB PRO A 12 2.791 -0.763 -3.579 1.00 0.00 C ATOM 191 CG PRO A 12 3.216 0.659 -3.460 1.00 0.00 C ATOM 192 CD PRO A 12 1.960 1.477 -3.588 1.00 0.00 C ATOM 0 HA PRO A 12 0.768 -1.591 -3.251 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.499 -1.433 -3.092 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.724 -1.074 -4.622 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.705 0.842 -2.503 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.933 0.919 -4.239 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.988 2.358 -2.947 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.813 1.829 -4.609 1.00 0.00 H new ATOM 200 N CYS A 13 2.292 -2.136 -1.067 1.00 0.00 N ATOM 201 CA CYS A 13 2.518 -2.499 0.325 1.00 0.00 C ATOM 202 C CYS A 13 3.885 -2.011 0.808 1.00 0.00 C ATOM 203 O CYS A 13 4.373 -2.430 1.858 1.00 0.00 O ATOM 204 CB CYS A 13 2.415 -4.013 0.487 1.00 0.00 C ATOM 205 SG CYS A 13 3.626 -4.939 -0.515 1.00 0.00 S ATOM 0 H CYS A 13 2.716 -2.772 -1.742 1.00 0.00 H new ATOM 0 HA CYS A 13 1.753 -2.016 0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.555 -4.268 1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.409 -4.332 0.213 1.00 0.00 H new ATOM 0 HG CYS A 13 3.470 -6.214 -0.316 1.00 0.00 H new ATOM 210 N TRP A 14 4.491 -1.113 0.040 1.00 0.00 N ATOM 211 CA TRP A 14 5.826 -0.613 0.350 1.00 0.00 C ATOM 212 C TRP A 14 5.927 0.898 0.140 1.00 0.00 C ATOM 213 O TRP A 14 6.351 1.612 1.041 1.00 0.00 O ATOM 214 CB TRP A 14 6.879 -1.354 -0.488 1.00 0.00 C ATOM 215 CG TRP A 14 6.541 -1.466 -1.947 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.799 -2.444 -2.535 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.928 -0.575 -2.997 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.705 -2.225 -3.887 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.386 -1.079 -4.196 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.679 0.600 -3.039 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.569 -0.444 -5.418 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.856 1.230 -4.251 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.304 0.708 -5.426 1.00 0.00 C ATOM 0 H TRP A 14 4.078 -0.715 -0.804 1.00 0.00 H new ATOM 0 HA TRP A 14 6.019 -0.805 1.405 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.835 -0.839 -0.387 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.012 -2.356 -0.080 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.348 -3.274 -2.012 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.209 -2.819 -4.552 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.113 1.008 -2.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.146 -0.846 -6.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.431 2.143 -4.295 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.462 1.227 -6.360 1.00 0.00 H new ATOM 234 N TYR A 15 5.516 1.353 -1.055 1.00 0.00 N ATOM 235 CA TYR A 15 5.518 2.775 -1.455 1.00 0.00 C ATOM 236 C TYR A 15 6.715 3.560 -0.903 1.00 0.00 C ATOM 237 O TYR A 15 6.674 4.126 0.189 1.00 0.00 O ATOM 238 CB TYR A 15 4.189 3.455 -1.100 1.00 0.00 C ATOM 239 CG TYR A 15 3.696 3.113 0.284 1.00 0.00 C ATOM 240 CD1 TYR A 15 4.023 3.890 1.388 1.00 0.00 C ATOM 241 CD2 TYR A 15 2.929 1.983 0.484 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.595 3.541 2.651 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.499 1.631 1.736 1.00 0.00 C ATOM 244 CZ TYR A 15 2.831 2.412 2.821 1.00 0.00 C ATOM 245 OH TYR A 15 2.404 2.064 4.080 1.00 0.00 O ATOM 0 H TYR A 15 5.166 0.733 -1.786 1.00 0.00 H new ATOM 0 HA TYR A 15 5.628 2.785 -2.539 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.309 4.535 -1.179 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.433 3.164 -1.830 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.621 4.780 1.255 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.663 1.366 -0.361 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.859 4.152 3.502 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.901 0.742 1.872 1.00 0.00 H new ATOM 0 HH TYR A 15 1.874 1.241 4.030 1.00 0.00 H new