USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 90 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 Set 1.1: A 1 TRP N :NH3+ 153:sc= 0.556 (180deg=0.315) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= -0.118 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 13:sc= 0.732 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.187 K(o=-0.19,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 6 N TRP A 1 2.349 1.792 -2.845 1.00 30.03 N ATOM 7 CA TRP A 1 1.911 2.766 -3.838 1.00 73.11 C ATOM 8 C TRP A 1 1.986 2.180 -5.244 1.00 52.10 C ATOM 9 O TRP A 1 2.198 0.979 -5.417 1.00 21.51 O ATOM 10 CB TRP A 1 2.763 4.031 -3.754 1.00 0.05 C ATOM 11 CG TRP A 1 2.996 4.498 -2.349 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.051 4.695 -1.384 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.256 4.829 -1.753 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.646 5.127 -0.223 1.00 21.13 N ATOM 15 CE2 TRP A 1 3.998 5.217 -0.424 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.575 4.833 -2.212 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.013 5.605 0.448 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.581 5.218 -1.347 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.296 5.600 -0.029 1.00 34.22 C ATOM 0 H1 TRP A 1 2.725 2.290 -2.013 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.543 1.201 -2.559 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.092 1.190 -3.253 1.00 30.03 H new ATOM 0 HA TRP A 1 0.873 3.022 -3.625 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.725 3.845 -4.232 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.276 4.827 -4.318 1.00 0.05 H new ATOM 0 HD1 TRP A 1 0.991 4.535 -1.514 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.160 5.345 0.647 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.805 4.540 -3.226 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.795 5.899 1.464 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.604 5.225 -1.692 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.104 5.896 0.623 1.00 34.22 H new ATOM 30 N LYS A 2 1.813 3.034 -6.247 1.00 24.10 N ATOM 31 CA LYS A 2 1.862 2.602 -7.638 1.00 50.50 C ATOM 32 C LYS A 2 3.239 2.864 -8.241 1.00 32.35 C ATOM 33 O LYS A 2 3.924 3.815 -7.862 1.00 54.50 O ATOM 34 CB LYS A 2 0.791 3.325 -8.458 1.00 32.41 C ATOM 35 CG LYS A 2 0.703 2.851 -9.898 1.00 4.13 C ATOM 36 CD LYS A 2 -0.723 2.506 -10.287 1.00 41.14 C ATOM 37 CE LYS A 2 -0.765 1.398 -11.328 1.00 52.24 C ATOM 38 NZ LYS A 2 -2.150 0.898 -11.552 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.637 4.031 -6.122 1.00 24.10 H new ATOM 0 HA LYS A 2 1.669 1.530 -7.665 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.178 3.185 -7.979 1.00 32.41 H new ATOM 0 HB3 LYS A 2 0.999 4.395 -8.449 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.084 3.628 -10.561 1.00 4.13 H new ATOM 0 HG3 LYS A 2 1.339 1.976 -10.033 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.278 2.196 -9.401 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -1.219 3.394 -10.679 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -0.356 1.768 -12.268 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -0.129 0.573 -11.006 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -2.135 0.144 -12.268 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -2.532 0.522 -10.661 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -2.752 1.679 -11.884 1.00 64.30 H new ATOM 52 N THR A 3 3.640 2.015 -9.182 1.00 41.33 N ATOM 53 CA THR A 3 4.935 2.155 -9.836 1.00 30.24 C ATOM 54 C THR A 3 4.791 2.115 -11.354 1.00 65.04 C ATOM 55 O THR A 3 4.270 1.149 -11.911 1.00 55.11 O ATOM 56 CB THR A 3 5.910 1.048 -9.395 1.00 4.10 C ATOM 57 OG1 THR A 3 5.892 0.920 -7.969 1.00 12.45 O ATOM 58 CG2 THR A 3 7.324 1.354 -9.865 1.00 64.14 C ATOM 0 H THR A 3 3.086 1.223 -9.508 1.00 41.33 H new ATOM 0 HA THR A 3 5.337 3.123 -9.537 1.00 30.24 H new ATOM 0 HB THR A 3 5.589 0.110 -9.847 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.513 0.213 -7.696 1.00 12.45 H new ATOM 0 HG21 THR A 3 7.995 0.558 -9.542 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.339 1.422 -10.953 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.652 2.301 -9.438 1.00 64.14 H new ATOM 66 N ILE A 4 5.257 3.169 -12.015 1.00 32.41 N ATOM 67 CA ILE A 4 5.181 3.252 -13.469 1.00 71.33 C ATOM 68 C ILE A 4 6.393 3.979 -14.041 1.00 71.42 C ATOM 69 O ILE A 4 6.701 5.103 -13.643 1.00 52.21 O ATOM 70 CB ILE A 4 3.901 3.974 -13.926 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.675 3.368 -13.238 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.758 3.895 -15.439 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.378 4.060 -13.595 1.00 11.41 C ATOM 0 H ILE A 4 5.691 3.977 -11.568 1.00 32.41 H new ATOM 0 HA ILE A 4 5.163 2.228 -13.843 1.00 71.33 H new ATOM 0 HB ILE A 4 3.973 5.024 -13.642 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.601 2.314 -13.507 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.816 3.412 -12.158 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.848 4.410 -15.746 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.619 4.368 -15.911 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.704 2.850 -15.745 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.552 3.578 -13.072 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.432 5.108 -13.301 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.214 3.993 -14.671 1.00 11.41 H new ATOM 144 N THR A 8 8.484 7.106 -8.580 1.00 22.11 N ATOM 145 CA THR A 8 7.618 7.125 -7.408 1.00 25.22 C ATOM 146 C THR A 8 6.812 8.417 -7.341 1.00 43.01 C ATOM 147 O THR A 8 6.890 9.256 -8.240 1.00 74.23 O ATOM 148 CB THR A 8 8.429 6.970 -6.108 1.00 3.42 C ATOM 149 OG1 THR A 8 9.789 6.643 -6.415 1.00 13.10 O ATOM 150 CG2 THR A 8 7.828 5.890 -5.221 1.00 53.44 C ATOM 0 HA THR A 8 6.936 6.280 -7.505 1.00 25.22 H new ATOM 0 HB THR A 8 8.397 7.918 -5.570 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.953 6.791 -7.370 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.418 5.799 -4.309 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.803 6.158 -4.965 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.832 4.938 -5.753 1.00 53.44 H new ATOM 158 N TRP A 9 6.041 8.573 -6.271 1.00 71.44 N ATOM 159 CA TRP A 9 5.221 9.765 -6.088 1.00 31.23 C ATOM 160 C TRP A 9 4.455 9.700 -4.771 1.00 71.24 C ATOM 161 O TRP A 9 4.231 10.722 -4.122 1.00 51.54 O ATOM 162 CB TRP A 9 4.243 9.921 -7.254 1.00 74.52 C ATOM 163 CG TRP A 9 3.595 8.634 -7.662 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.616 7.959 -6.989 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.881 7.865 -8.836 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.276 6.817 -7.675 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.037 6.737 -8.811 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.766 8.021 -9.906 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.055 5.772 -9.814 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.782 7.063 -10.902 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.931 5.950 -10.850 1.00 10.22 C ATOM 0 H TRP A 9 5.966 7.890 -5.517 1.00 71.44 H new ATOM 0 HA TRP A 9 5.883 10.631 -6.061 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.469 10.637 -6.976 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.773 10.340 -8.110 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.174 8.276 -6.056 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.571 6.139 -7.385 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.426 8.875 -9.954 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.401 4.913 -9.776 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.461 7.174 -11.734 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.968 5.218 -11.644 1.00 10.22 H new ATOM 182 N ARG A 10 4.055 8.495 -4.381 1.00 15.41 N ATOM 183 CA ARG A 10 3.314 8.299 -3.142 1.00 63.43 C ATOM 184 C ARG A 10 1.958 8.997 -3.203 1.00 23.11 C ATOM 185 O ARG A 10 1.877 10.224 -3.142 1.00 2.32 O ATOM 186 CB ARG A 10 4.118 8.825 -1.952 1.00 14.11 C ATOM 187 CG ARG A 10 3.568 8.389 -0.604 1.00 21.01 C ATOM 188 CD ARG A 10 2.799 9.512 0.073 1.00 75.32 C ATOM 189 NE ARG A 10 3.664 10.638 0.418 1.00 11.51 N ATOM 190 CZ ARG A 10 3.207 11.832 0.778 1.00 52.11 C ATOM 191 NH1 ARG A 10 1.902 12.054 0.841 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 4.057 12.806 1.076 1.00 54.31 N ATOM 0 H ARG A 10 4.232 7.639 -4.906 1.00 15.41 H new ATOM 0 HA ARG A 10 3.147 7.230 -3.014 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.149 8.483 -2.042 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.139 9.914 -1.991 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.914 7.528 -0.738 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.388 8.069 0.039 1.00 21.01 H new ATOM 0 HD2 ARG A 10 2.003 9.856 -0.587 1.00 75.32 H new ATOM 0 HD3 ARG A 10 2.322 9.131 0.976 1.00 75.32 H new ATOM 0 HE ARG A 10 4.674 10.500 0.380 1.00 11.51 H new ATOM 0 HH11 ARG A 10 1.246 11.307 0.613 1.00 42.42 H new ATOM 0 HH12 ARG A 10 1.554 12.972 1.118 1.00 42.42 H new ATOM 0 HH21 ARG A 10 5.062 12.638 1.029 1.00 54.31 H new ATOM 0 HH22 ARG A 10 3.706 13.723 1.352 1.00 54.31 H new ATOM 206 N THR A 11 0.895 8.207 -3.324 1.00 21.04 N ATOM 207 CA THR A 11 -0.455 8.750 -3.396 1.00 13.24 C ATOM 208 C THR A 11 -1.251 8.411 -2.140 1.00 61.00 C ATOM 209 O THR A 11 -2.008 9.237 -1.632 1.00 23.33 O ATOM 210 CB THR A 11 -1.211 8.216 -4.627 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.596 8.567 -4.543 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.071 6.705 -4.734 1.00 25.31 C ATOM 0 H THR A 11 0.944 7.189 -3.374 1.00 21.04 H new ATOM 0 HA THR A 11 -0.356 9.832 -3.481 1.00 13.24 H new ATOM 0 HB THR A 11 -0.776 8.670 -5.517 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.069 8.225 -5.330 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.613 6.351 -5.611 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.017 6.443 -4.829 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.482 6.237 -3.840 1.00 25.31 H new ATOM 246 N GLN A 13 -1.314 5.705 1.696 1.00 43.14 N ATOM 247 CA GLN A 13 -0.482 5.250 2.804 1.00 11.11 C ATOM 248 C GLN A 13 -0.293 3.738 2.759 1.00 14.44 C ATOM 249 O GLN A 13 -1.033 2.990 3.400 1.00 41.43 O ATOM 250 CB GLN A 13 -1.107 5.659 4.139 1.00 72.13 C ATOM 251 CG GLN A 13 -2.583 5.312 4.251 1.00 34.30 C ATOM 252 CD GLN A 13 -2.998 4.978 5.670 1.00 55.41 C ATOM 253 OE1 GLN A 13 -2.220 4.413 6.439 1.00 41.13 O ATOM 254 NE2 GLN A 13 -4.229 5.326 6.024 1.00 22.21 N ATOM 0 HA GLN A 13 0.496 5.722 2.709 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -0.565 5.171 4.949 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.983 6.733 4.275 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -3.178 6.151 3.891 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -2.803 4.464 3.603 1.00 34.30 H new ATOM 0 HE21 GLN A 13 -4.840 5.793 5.354 1.00 22.21 H new ATOM 0 HE22 GLN A 13 -4.564 5.127 6.967 1.00 22.21 H new ATOM 263 N CYS A 14 0.700 3.294 1.997 1.00 74.43 N ATOM 264 CA CYS A 14 0.986 1.870 1.866 1.00 61.11 C ATOM 265 C CYS A 14 1.127 1.215 3.238 1.00 74.43 C ATOM 266 O CYS A 14 2.028 1.551 4.007 1.00 21.50 O ATOM 267 CB CYS A 14 2.266 1.658 1.054 1.00 32.13 C ATOM 268 SG CYS A 14 2.229 0.188 -0.020 1.00 52.11 S ATOM 0 H CYS A 14 1.321 3.900 1.460 1.00 74.43 H new ATOM 0 HA CYS A 14 0.151 1.404 1.344 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.444 2.540 0.439 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.109 1.573 1.740 1.00 32.13 H new ATOM 0 HG CYS A 14 3.353 0.095 -0.667 1.00 52.11 H new