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= -1.12 K(o=-1.1,f=-0.036) USER MOD Single : A 13 CYS SG : rot 180:sc= -0.0335 USER MOD Single : A 15 TYR OH : rot -76:sc= 0.00275 USER MOD ----------------------------------------------------------------- ATOM 78 N VAL A 6 -2.840 -3.110 2.690 1.00 0.00 N ATOM 79 CA VAL A 6 -2.380 -1.762 2.966 1.00 0.00 C ATOM 80 C VAL A 6 -3.560 -0.843 3.255 1.00 0.00 C ATOM 81 O VAL A 6 -4.710 -1.211 3.019 1.00 0.00 O ATOM 82 CB VAL A 6 -1.573 -1.182 1.789 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.300 -0.527 2.293 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.249 -2.243 0.751 1.00 0.00 C ATOM 0 HA VAL A 6 -1.731 -1.820 3.840 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.193 -0.427 1.305 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.259 -0.122 1.450 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.554 0.279 2.981 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.310 -1.267 2.811 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.679 -1.794 -0.063 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.660 -3.035 1.212 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.175 -2.662 0.357 1.00 0.00 H new ATOM 94 N HIS A 7 -3.266 0.349 3.761 1.00 0.00 N ATOM 95 CA HIS A 7 -4.294 1.337 4.078 1.00 0.00 C ATOM 96 C HIS A 7 -5.039 1.788 2.818 1.00 0.00 C ATOM 97 O HIS A 7 -6.235 1.545 2.681 1.00 0.00 O ATOM 98 CB HIS A 7 -3.658 2.537 4.792 1.00 0.00 C ATOM 99 CG HIS A 7 -4.592 3.676 5.069 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.520 3.669 6.083 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.714 4.876 4.458 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.174 4.815 6.085 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.702 5.566 5.108 1.00 0.00 N ATOM 0 H HIS A 7 -2.315 0.658 3.963 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.024 0.875 4.742 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.234 2.196 5.737 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.830 2.905 4.186 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.139 5.226 3.614 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.962 5.091 6.770 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.021 6.506 4.875 1.00 0.00 H new ATOM 112 N ARG A 8 -4.334 2.444 1.901 1.00 0.00 N ATOM 113 CA ARG A 8 -4.957 2.918 0.673 1.00 0.00 C ATOM 114 C ARG A 8 -5.127 1.776 -0.318 1.00 0.00 C ATOM 115 O ARG A 8 -4.369 0.806 -0.293 1.00 0.00 O ATOM 116 CB ARG A 8 -4.124 4.026 0.033 1.00 0.00 C ATOM 117 CG ARG A 8 -3.692 5.099 1.002 1.00 0.00 C ATOM 118 CD ARG A 8 -3.595 6.462 0.340 1.00 0.00 C ATOM 119 NE ARG A 8 -3.012 6.405 -0.998 1.00 0.00 N ATOM 120 CZ ARG A 8 -1.890 7.028 -1.349 1.00 0.00 C ATOM 121 NH1 ARG A 8 -1.186 7.707 -0.447 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.475 6.975 -2.606 1.00 0.00 N ATOM 0 H ARG A 8 -3.340 2.657 1.985 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.938 3.317 0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.239 3.584 -0.424 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.702 4.485 -0.769 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.401 5.148 1.828 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.724 4.834 1.428 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.590 6.902 0.278 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.993 7.122 0.965 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.495 5.853 -1.707 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.506 7.752 0.521 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.327 8.182 -0.723 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.015 6.458 -3.300 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.615 7.451 -2.880 1.00 0.00 H new ATOM 136 N PRO A 9 -6.131 1.870 -1.197 1.00 0.00 N ATOM 137 CA PRO A 9 -6.380 0.863 -2.211 1.00 0.00 C ATOM 138 C PRO A 9 -5.646 1.157 -3.520 1.00 0.00 C ATOM 139 O PRO A 9 -5.653 0.345 -4.444 1.00 0.00 O ATOM 140 CB PRO A 9 -7.894 0.957 -2.395 1.00 0.00 C ATOM 141 CG PRO A 9 -8.244 2.381 -2.096 1.00 0.00 C ATOM 142 CD PRO A 9 -7.124 2.956 -1.258 1.00 0.00 C ATOM 0 HA PRO A 9 -6.026 -0.126 -1.922 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.184 0.686 -3.410 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.414 0.275 -1.722 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.363 2.949 -3.019 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.192 2.439 -1.561 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.706 3.854 -1.713 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.472 3.235 -0.263 1.00 0.00 H new ATOM 150 N ASP A 10 -5.017 2.324 -3.594 1.00 0.00 N ATOM 151 CA ASP A 10 -4.336 2.757 -4.805 1.00 0.00 C ATOM 152 C ASP A 10 -2.829 2.574 -4.694 1.00 0.00 C ATOM 153 O ASP A 10 -2.130 2.503 -5.705 1.00 0.00 O ATOM 154 CB ASP A 10 -4.640 4.229 -5.080 1.00 0.00 C ATOM 155 CG ASP A 10 -3.982 5.151 -4.072 1.00 0.00 C ATOM 156 OD1 ASP A 10 -3.028 5.865 -4.442 1.00 0.00 O ATOM 157 OD2 ASP A 10 -4.409 5.153 -2.898 1.00 0.00 O ATOM 0 H ASP A 10 -4.965 2.990 -2.823 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.702 2.140 -5.626 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.298 4.487 -6.082 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.719 4.385 -5.061 1.00 0.00 H new ATOM 162 N TRP A 11 -2.327 2.499 -3.472 1.00 0.00 N ATOM 163 CA TRP A 11 -0.890 2.453 -3.260 1.00 0.00 C ATOM 164 C TRP A 11 -0.423 1.017 -2.977 1.00 0.00 C ATOM 165 O TRP A 11 -1.242 0.140 -2.690 1.00 0.00 O ATOM 166 CB TRP A 11 -0.496 3.452 -2.145 1.00 0.00 C ATOM 167 CG TRP A 11 -0.793 3.038 -0.734 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.445 1.925 -0.303 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.447 3.776 0.439 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.519 1.924 1.061 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.910 3.046 1.543 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.215 4.984 0.658 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.730 3.481 2.850 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.392 5.416 1.954 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.079 4.667 3.036 1.00 0.00 C ATOM 0 H TRP A 11 -2.887 2.469 -2.620 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.374 2.762 -4.169 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.574 3.646 -2.225 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.007 4.396 -2.337 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.846 1.155 -0.945 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.959 1.200 1.629 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.582 5.569 -0.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.091 2.903 3.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.903 6.349 2.137 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.075 5.034 4.040 1.00 0.00 H new ATOM 186 N PRO A 12 0.890 0.746 -3.087 1.00 0.00 N ATOM 187 CA PRO A 12 1.446 -0.587 -2.838 1.00 0.00 C ATOM 188 C PRO A 12 1.578 -0.898 -1.351 1.00 0.00 C ATOM 189 O PRO A 12 1.074 -0.167 -0.505 1.00 0.00 O ATOM 190 CB PRO A 12 2.831 -0.505 -3.476 1.00 0.00 C ATOM 191 CG PRO A 12 3.209 0.926 -3.340 1.00 0.00 C ATOM 192 CD PRO A 12 1.934 1.711 -3.476 1.00 0.00 C ATOM 0 HA PRO A 12 0.809 -1.375 -3.240 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.543 -1.155 -2.968 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.807 -0.813 -4.521 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.681 1.114 -2.376 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.927 1.214 -4.108 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.932 2.587 -2.828 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.790 2.068 -4.496 1.00 0.00 H new ATOM 200 N CYS A 13 2.274 -1.979 -1.035 1.00 0.00 N ATOM 201 CA CYS A 13 2.473 -2.376 0.353 1.00 0.00 C ATOM 202 C CYS A 13 3.813 -1.858 0.882 1.00 0.00 C ATOM 203 O CYS A 13 4.262 -2.245 1.961 1.00 0.00 O ATOM 204 CB CYS A 13 2.405 -3.896 0.480 1.00 0.00 C ATOM 205 SG CYS A 13 3.705 -4.768 -0.454 1.00 0.00 S ATOM 0 H CYS A 13 2.711 -2.597 -1.719 1.00 0.00 H new ATOM 0 HA CYS A 13 1.677 -1.935 0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.482 -4.168 1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.430 -4.237 0.133 1.00 0.00 H new ATOM 0 HG CYS A 13 3.573 -6.051 -0.288 1.00 0.00 H new ATOM 210 N TRP A 14 4.436 -0.962 0.125 1.00 0.00 N ATOM 211 CA TRP A 14 5.759 -0.456 0.472 1.00 0.00 C ATOM 212 C TRP A 14 5.851 1.057 0.251 1.00 0.00 C ATOM 213 O TRP A 14 6.253 1.783 1.153 1.00 0.00 O ATOM 214 CB TRP A 14 6.837 -1.201 -0.333 1.00 0.00 C ATOM 215 CG TRP A 14 6.527 -1.314 -1.794 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.788 -2.286 -2.395 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.929 -0.418 -2.829 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.702 -2.048 -3.742 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.397 -0.904 -4.035 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.688 0.751 -2.848 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.597 -0.256 -5.247 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.883 1.395 -4.046 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.339 0.892 -5.233 1.00 0.00 C ATOM 0 H TRP A 14 4.046 -0.571 -0.733 1.00 0.00 H new ATOM 0 HA TRP A 14 5.930 -0.639 1.533 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.790 -0.685 -0.212 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.961 -2.201 0.082 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.335 -3.123 -1.885 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.202 -2.628 -4.416 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.115 1.144 -1.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.182 -0.644 -6.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.466 2.304 -4.072 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.509 1.422 -6.158 1.00 0.00 H new ATOM 234 N TYR A 15 5.445 1.503 -0.951 1.00 0.00 N ATOM 235 CA TYR A 15 5.436 2.926 -1.360 1.00 0.00 C ATOM 236 C TYR A 15 6.648 3.712 -0.855 1.00 0.00 C ATOM 237 O TYR A 15 6.623 4.320 0.216 1.00 0.00 O ATOM 238 CB TYR A 15 4.126 3.622 -0.965 1.00 0.00 C ATOM 239 CG TYR A 15 3.630 3.270 0.419 1.00 0.00 C ATOM 240 CD1 TYR A 15 2.874 2.129 0.612 1.00 0.00 C ATOM 241 CD2 TYR A 15 3.929 4.055 1.526 1.00 0.00 C ATOM 242 CE1 TYR A 15 2.428 1.771 1.861 1.00 0.00 C ATOM 243 CE2 TYR A 15 3.484 3.708 2.788 1.00 0.00 C ATOM 244 CZ TYR A 15 2.733 2.562 2.951 1.00 0.00 C ATOM 245 OH TYR A 15 2.286 2.210 4.205 1.00 0.00 O ATOM 0 H TYR A 15 5.107 0.876 -1.681 1.00 0.00 H new ATOM 0 HA TYR A 15 5.506 2.919 -2.448 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.269 4.701 -1.024 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.356 3.362 -1.692 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.629 1.507 -0.236 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.519 4.951 1.398 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.841 0.874 1.990 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.722 4.329 3.639 1.00 0.00 H new ATOM 0 HH TYR A 15 1.333 2.424 4.284 1.00 0.00 H new