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= -0.914 K(o=-0.91,f=-0.0022) USER MOD Single : A 13 CYS SG : rot 180:sc= 0.0105 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N VAL A 6 -2.529 -3.294 2.477 1.00 0.00 N ATOM 79 CA VAL A 6 -2.205 -1.898 2.740 1.00 0.00 C ATOM 80 C VAL A 6 -3.459 -1.068 2.999 1.00 0.00 C ATOM 81 O VAL A 6 -4.576 -1.521 2.753 1.00 0.00 O ATOM 82 CB VAL A 6 -1.428 -1.253 1.573 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.166 -0.578 2.077 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.088 -2.267 0.496 1.00 0.00 C ATOM 0 HA VAL A 6 -1.577 -1.902 3.631 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.077 -0.499 1.128 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.367 -0.130 1.238 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.430 0.198 2.795 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.474 -1.317 2.560 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.541 -1.774 -0.308 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.471 -3.058 0.923 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.007 -2.698 0.099 1.00 0.00 H new ATOM 94 N HIS A 7 -3.260 0.148 3.494 1.00 0.00 N ATOM 95 CA HIS A 7 -4.359 1.073 3.757 1.00 0.00 C ATOM 96 C HIS A 7 -5.041 1.511 2.458 1.00 0.00 C ATOM 97 O HIS A 7 -6.203 1.189 2.228 1.00 0.00 O ATOM 98 CB HIS A 7 -3.840 2.290 4.538 1.00 0.00 C ATOM 99 CG HIS A 7 -4.853 3.371 4.757 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.849 3.298 5.703 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.999 4.568 4.150 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.565 4.405 5.671 1.00 0.00 C ATOM 103 NE2 HIS A 7 -6.069 5.195 4.736 1.00 0.00 N ATOM 0 H HIS A 7 -2.339 0.520 3.724 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.107 0.557 4.360 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.473 1.953 5.507 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.989 2.711 4.004 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.387 4.959 3.351 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.413 4.628 6.302 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.423 6.119 4.490 1.00 0.00 H new ATOM 112 N ARG A 8 -4.321 2.242 1.611 1.00 0.00 N ATOM 113 CA ARG A 8 -4.894 2.723 0.362 1.00 0.00 C ATOM 114 C ARG A 8 -4.934 1.606 -0.666 1.00 0.00 C ATOM 115 O ARG A 8 -4.114 0.691 -0.629 1.00 0.00 O ATOM 116 CB ARG A 8 -4.089 3.895 -0.206 1.00 0.00 C ATOM 117 CG ARG A 8 -3.754 4.947 0.821 1.00 0.00 C ATOM 118 CD ARG A 8 -3.474 6.288 0.178 1.00 0.00 C ATOM 119 NE ARG A 8 -2.417 6.230 -0.831 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.343 7.056 -1.878 1.00 0.00 C ATOM 121 NH1 ARG A 8 -3.296 7.955 -2.093 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.315 6.981 -2.712 1.00 0.00 N ATOM 0 H ARG A 8 -3.349 2.511 1.766 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.907 3.064 0.578 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.164 3.514 -0.640 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.655 4.356 -1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.581 5.046 1.524 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.884 4.630 1.396 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.388 6.661 -0.283 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.192 7.003 0.951 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.694 5.517 -0.729 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.091 8.018 -1.457 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.233 8.583 -2.894 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.580 6.292 -2.554 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.260 7.612 -3.511 1.00 0.00 H new ATOM 136 N PRO A 9 -5.889 1.662 -1.592 1.00 0.00 N ATOM 137 CA PRO A 9 -5.988 0.705 -2.675 1.00 0.00 C ATOM 138 C PRO A 9 -5.221 1.168 -3.909 1.00 0.00 C ATOM 139 O PRO A 9 -5.093 0.439 -4.894 1.00 0.00 O ATOM 140 CB PRO A 9 -7.490 0.666 -2.946 1.00 0.00 C ATOM 141 CG PRO A 9 -8.013 2.006 -2.530 1.00 0.00 C ATOM 142 CD PRO A 9 -6.964 2.658 -1.658 1.00 0.00 C ATOM 0 HA PRO A 9 -5.561 -0.267 -2.427 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.693 0.477 -4.000 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.969 -0.134 -2.381 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.222 2.623 -3.404 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.951 1.898 -1.985 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.613 3.596 -2.089 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.356 2.889 -0.667 1.00 0.00 H new ATOM 150 N ASP A 10 -4.708 2.389 -3.841 1.00 0.00 N ATOM 151 CA ASP A 10 -4.036 3.009 -4.969 1.00 0.00 C ATOM 152 C ASP A 10 -2.529 2.988 -4.796 1.00 0.00 C ATOM 153 O ASP A 10 -1.786 3.263 -5.738 1.00 0.00 O ATOM 154 CB ASP A 10 -4.515 4.451 -5.135 1.00 0.00 C ATOM 155 CG ASP A 10 -5.981 4.539 -5.496 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.302 4.466 -6.700 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.812 4.683 -4.576 1.00 0.00 O ATOM 0 H ASP A 10 -4.747 2.973 -3.006 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.284 2.435 -5.862 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.339 4.997 -4.208 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.924 4.939 -5.910 1.00 0.00 H new ATOM 162 N TRP A 11 -2.071 2.662 -3.591 1.00 0.00 N ATOM 163 CA TRP A 11 -0.646 2.652 -3.317 1.00 0.00 C ATOM 164 C TRP A 11 -0.150 1.218 -3.088 1.00 0.00 C ATOM 165 O TRP A 11 -0.954 0.309 -2.882 1.00 0.00 O ATOM 166 CB TRP A 11 -0.332 3.597 -2.135 1.00 0.00 C ATOM 167 CG TRP A 11 -0.684 3.109 -0.758 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.308 1.952 -0.402 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.428 3.811 0.461 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.446 1.893 0.957 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.907 3.017 1.512 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.170 5.033 0.763 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.813 3.402 2.842 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.265 5.416 2.084 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.223 4.602 3.107 1.00 0.00 C ATOM 0 H TRP A 11 -2.661 2.405 -2.800 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.102 3.029 -4.183 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.735 3.819 -2.153 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.856 4.538 -2.305 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.645 1.192 -1.092 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.883 1.130 1.474 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.552 5.668 -0.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.192 2.776 3.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.725 6.362 2.331 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.131 4.930 4.132 1.00 0.00 H new ATOM 186 N PRO A 12 1.173 0.986 -3.167 1.00 0.00 N ATOM 187 CA PRO A 12 1.759 -0.344 -2.967 1.00 0.00 C ATOM 188 C PRO A 12 1.827 -0.736 -1.493 1.00 0.00 C ATOM 189 O PRO A 12 1.299 -0.038 -0.634 1.00 0.00 O ATOM 190 CB PRO A 12 3.168 -0.186 -3.534 1.00 0.00 C ATOM 191 CG PRO A 12 3.496 1.245 -3.303 1.00 0.00 C ATOM 192 CD PRO A 12 2.204 1.996 -3.468 1.00 0.00 C ATOM 0 HA PRO A 12 1.169 -1.127 -3.443 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.876 -0.843 -3.030 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.201 -0.436 -4.594 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.910 1.395 -2.306 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.244 1.594 -4.015 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.144 2.845 -2.787 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.096 2.390 -4.479 1.00 0.00 H new ATOM 200 N CYS A 13 2.497 -1.845 -1.204 1.00 0.00 N ATOM 201 CA CYS A 13 2.647 -2.303 0.172 1.00 0.00 C ATOM 202 C CYS A 13 3.976 -1.834 0.764 1.00 0.00 C ATOM 203 O CYS A 13 4.424 -2.341 1.791 1.00 0.00 O ATOM 204 CB CYS A 13 2.537 -3.830 0.246 1.00 0.00 C ATOM 205 SG CYS A 13 3.818 -4.727 -0.687 1.00 0.00 S ATOM 0 H CYS A 13 2.943 -2.442 -1.901 1.00 0.00 H new ATOM 0 HA CYS A 13 1.841 -1.867 0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.587 -4.135 1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.558 -4.129 -0.127 1.00 0.00 H new ATOM 0 HG CYS A 13 3.634 -6.007 -0.556 1.00 0.00 H new ATOM 210 N TRP A 14 4.589 -0.844 0.116 1.00 0.00 N ATOM 211 CA TRP A 14 5.894 -0.342 0.537 1.00 0.00 C ATOM 212 C TRP A 14 5.978 1.182 0.394 1.00 0.00 C ATOM 213 O TRP A 14 6.348 1.866 1.342 1.00 0.00 O ATOM 214 CB TRP A 14 7.011 -1.035 -0.259 1.00 0.00 C ATOM 215 CG TRP A 14 6.769 -1.080 -1.737 1.00 0.00 C ATOM 216 CD1 TRP A 14 6.085 -2.036 -2.422 1.00 0.00 C ATOM 217 CD2 TRP A 14 7.206 -0.127 -2.707 1.00 0.00 C ATOM 218 NE1 TRP A 14 6.077 -1.741 -3.764 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.758 -0.570 -3.963 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.936 1.056 -2.631 1.00 0.00 C ATOM 221 CZ2 TRP A 14 7.009 0.135 -5.132 1.00 0.00 C ATOM 222 CZ3 TRP A 14 8.183 1.758 -3.787 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.721 1.297 -5.023 1.00 0.00 C ATOM 0 H TRP A 14 4.202 -0.374 -0.703 1.00 0.00 H new ATOM 0 HA TRP A 14 6.026 -0.576 1.593 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.952 -0.518 -0.071 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.128 -2.054 0.111 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.617 -2.901 -1.976 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.636 -2.302 -4.493 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.302 1.416 -1.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.656 -0.220 -6.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.743 2.680 -3.739 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.931 1.872 -5.913 1.00 0.00 H new ATOM 234 N TYR A 15 5.601 1.688 -0.795 1.00 0.00 N ATOM 235 CA TYR A 15 5.584 3.131 -1.127 1.00 0.00 C ATOM 236 C TYR A 15 6.760 3.903 -0.527 1.00 0.00 C ATOM 237 O TYR A 15 6.667 4.482 0.552 1.00 0.00 O ATOM 238 CB TYR A 15 4.243 3.783 -0.750 1.00 0.00 C ATOM 239 CG TYR A 15 3.700 3.336 0.586 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.936 4.057 1.748 1.00 0.00 C ATOM 241 CD2 TYR A 15 2.971 2.165 0.679 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.464 3.613 2.966 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.492 1.720 1.883 1.00 0.00 C ATOM 244 CZ TYR A 15 2.739 2.443 3.028 1.00 0.00 C ATOM 245 OH TYR A 15 2.265 1.993 4.236 1.00 0.00 O ATOM 0 H TYR A 15 5.294 1.098 -1.568 1.00 0.00 H new ATOM 0 HA TYR A 15 5.699 3.188 -2.209 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.368 4.866 -0.737 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.510 3.556 -1.524 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.497 4.979 1.698 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.775 1.590 -0.214 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.661 4.179 3.865 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.922 0.804 1.934 1.00 0.00 H new ATOM 0 HH TYR A 15 1.774 1.155 4.103 1.00 0.00 H new