USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 87 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 7 CYS SG : rot -176:sc= -2.38! USER MOD Set 1.2: A 10 CYS SG : rot -73:sc= 1.09 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -5.05! C(o=-6.1!,f=-6.9!) USER MOD Set 1.4: A 20 CYS SG : rot -79:sc= 0.248 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0.412 K(o=0.41,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 2.940 -2.738 -1.065 1.00 0.27 N ATOM 86 CA CYS A 7 1.678 -3.256 -0.577 1.00 0.20 C ATOM 87 C CYS A 7 1.322 -4.538 -1.319 1.00 0.16 C ATOM 88 O CYS A 7 0.752 -4.500 -2.408 1.00 0.18 O ATOM 89 CB CYS A 7 0.583 -2.218 -0.779 1.00 0.19 C ATOM 90 SG CYS A 7 -0.723 -2.284 0.458 1.00 0.25 S ATOM 0 HA CYS A 7 1.769 -3.476 0.487 1.00 0.20 H new ATOM 0 HB2 CYS A 7 1.031 -1.225 -0.767 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.142 -2.357 -1.766 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.649 -1.422 0.158 1.00 0.25 H new ATOM 95 N PHE A 8 1.629 -5.672 -0.708 1.00 0.17 N ATOM 96 CA PHE A 8 1.432 -6.964 -1.347 1.00 0.19 C ATOM 97 C PHE A 8 -0.034 -7.405 -1.330 1.00 0.20 C ATOM 98 O PHE A 8 -0.389 -8.406 -1.947 1.00 0.32 O ATOM 99 CB PHE A 8 2.317 -8.023 -0.679 1.00 0.23 C ATOM 100 CG PHE A 8 2.216 -8.059 0.823 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.113 -8.631 1.443 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.217 -7.519 1.616 1.00 0.36 C ATOM 103 CE1 PHE A 8 1.014 -8.663 2.819 1.00 0.42 C ATOM 104 CE2 PHE A 8 3.121 -7.549 2.994 1.00 0.45 C ATOM 105 CZ PHE A 8 2.038 -8.130 3.597 1.00 0.47 C ATOM 0 H PHE A 8 2.017 -5.723 0.234 1.00 0.17 H new ATOM 0 HA PHE A 8 1.721 -6.857 -2.393 1.00 0.19 H new ATOM 0 HB2 PHE A 8 2.050 -9.004 -1.073 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.355 -7.840 -0.957 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.323 -9.056 0.841 1.00 0.33 H new ATOM 0 HD2 PHE A 8 4.082 -7.070 1.151 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.146 -9.100 3.290 1.00 0.42 H new ATOM 0 HE2 PHE A 8 3.903 -7.113 3.598 1.00 0.45 H new ATOM 0 HZ PHE A 8 1.978 -8.175 4.674 1.00 0.47 H new ATOM 115 N ARG A 9 -0.887 -6.658 -0.636 1.00 0.18 N ATOM 116 CA ARG A 9 -2.301 -7.022 -0.552 1.00 0.23 C ATOM 117 C ARG A 9 -3.104 -6.465 -1.723 1.00 0.32 C ATOM 118 O ARG A 9 -4.050 -7.097 -2.183 1.00 0.83 O ATOM 119 CB ARG A 9 -2.924 -6.565 0.766 1.00 0.33 C ATOM 120 CG ARG A 9 -2.593 -7.465 1.947 1.00 0.58 C ATOM 121 CD ARG A 9 -3.423 -7.095 3.168 1.00 1.27 C ATOM 122 NE ARG A 9 -3.031 -7.846 4.361 1.00 1.70 N ATOM 123 CZ ARG A 9 -3.561 -7.651 5.569 1.00 2.64 C ATOM 124 NH1 ARG A 9 -4.542 -6.770 5.733 1.00 3.38 N ATOM 125 NH2 ARG A 9 -3.119 -8.345 6.609 1.00 3.24 N ATOM 0 H ARG A 9 -0.632 -5.810 -0.130 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.340 -8.110 -0.597 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.584 -5.553 0.986 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -4.007 -6.519 0.649 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -2.779 -8.505 1.679 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -1.533 -7.382 2.186 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -3.319 -6.028 3.364 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -4.476 -7.279 2.957 1.00 1.27 H new ATOM 0 HE ARG A 9 -2.310 -8.561 4.263 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -4.891 -6.241 4.934 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -4.946 -6.623 6.658 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -2.373 -9.029 6.486 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -3.525 -8.195 7.532 1.00 3.24 H new ATOM 139 N CYS A 10 -2.743 -5.284 -2.203 1.00 0.20 N ATOM 140 CA CYS A 10 -3.456 -4.697 -3.332 1.00 0.17 C ATOM 141 C CYS A 10 -2.565 -4.644 -4.568 1.00 0.16 C ATOM 142 O CYS A 10 -3.050 -4.511 -5.691 1.00 0.23 O ATOM 143 CB CYS A 10 -3.967 -3.297 -2.983 1.00 0.21 C ATOM 144 SG CYS A 10 -2.660 -2.088 -2.685 1.00 0.16 S ATOM 0 H CYS A 10 -1.975 -4.721 -1.838 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.314 -5.332 -3.554 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.599 -2.940 -3.796 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.596 -3.362 -2.095 1.00 0.21 H new ATOM 0 HG CYS A 10 -2.104 -2.325 -1.534 1.00 0.16 H new ATOM 149 N GLY A 11 -1.260 -4.756 -4.354 1.00 0.14 N ATOM 150 CA GLY A 11 -0.322 -4.711 -5.455 1.00 0.19 C ATOM 151 C GLY A 11 0.200 -3.312 -5.719 1.00 0.19 C ATOM 152 O GLY A 11 1.078 -3.122 -6.558 1.00 0.25 O ATOM 0 H GLY A 11 -0.835 -4.877 -3.435 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.517 -5.373 -5.240 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.805 -5.090 -6.355 1.00 0.19 H new ATOM 156 N GLY A 12 -0.331 -2.332 -4.996 1.00 0.16 N ATOM 157 CA GLY A 12 0.078 -0.959 -5.205 1.00 0.17 C ATOM 158 C GLY A 12 1.338 -0.619 -4.441 1.00 0.16 C ATOM 159 O GLY A 12 1.698 -1.311 -3.486 1.00 0.38 O ATOM 0 H GLY A 12 -1.036 -2.465 -4.271 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.242 -0.788 -6.269 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.725 -0.291 -4.895 1.00 0.17 H new ATOM 163 N MET A 13 2.012 0.440 -4.854 1.00 0.18 N ATOM 164 CA MET A 13 3.227 0.867 -4.184 1.00 0.20 C ATOM 165 C MET A 13 3.010 2.221 -3.530 1.00 0.22 C ATOM 166 O MET A 13 2.401 3.112 -4.121 1.00 0.42 O ATOM 167 CB MET A 13 4.382 0.952 -5.184 1.00 0.32 C ATOM 168 CG MET A 13 4.672 -0.355 -5.904 1.00 1.26 C ATOM 169 SD MET A 13 5.158 -1.677 -4.779 1.00 1.77 S ATOM 170 CE MET A 13 5.328 -3.045 -5.921 1.00 2.87 C ATOM 0 H MET A 13 1.739 1.019 -5.648 1.00 0.18 H new ATOM 0 HA MET A 13 3.479 0.135 -3.416 1.00 0.20 H new ATOM 0 HB2 MET A 13 4.153 1.720 -5.923 1.00 0.32 H new ATOM 0 HB3 MET A 13 5.281 1.273 -4.659 1.00 0.32 H new ATOM 0 HG2 MET A 13 3.786 -0.663 -6.459 1.00 1.26 H new ATOM 0 HG3 MET A 13 5.466 -0.195 -6.634 1.00 1.26 H new ATOM 0 HE1 MET A 13 5.626 -3.940 -5.375 1.00 2.87 H new ATOM 0 HE2 MET A 13 4.375 -3.224 -6.419 1.00 2.87 H new ATOM 0 HE3 MET A 13 6.087 -2.805 -6.666 1.00 2.87 H new ATOM 180 N GLY A 14 3.506 2.381 -2.314 1.00 0.17 N ATOM 181 CA GLY A 14 3.370 3.650 -1.626 1.00 0.21 C ATOM 182 C GLY A 14 2.775 3.509 -0.238 1.00 0.19 C ATOM 183 O GLY A 14 3.063 4.312 0.652 1.00 0.34 O ATOM 0 H GLY A 14 4.000 1.658 -1.791 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.349 4.123 -1.550 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.741 4.314 -2.220 1.00 0.21 H new ATOM 187 N HIS A 15 1.944 2.493 -0.047 1.00 0.14 N ATOM 188 CA HIS A 15 1.310 2.267 1.246 1.00 0.16 C ATOM 189 C HIS A 15 1.469 0.814 1.663 1.00 0.20 C ATOM 190 O HIS A 15 1.901 -0.019 0.868 1.00 0.22 O ATOM 191 CB HIS A 15 -0.171 2.678 1.220 1.00 0.15 C ATOM 192 CG HIS A 15 -1.090 1.802 0.409 1.00 0.13 C ATOM 193 ND1 HIS A 15 -1.023 1.640 -0.957 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.172 1.093 0.811 1.00 0.13 C ATOM 195 CE1 HIS A 15 -2.051 0.853 -1.329 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.778 0.495 -0.289 1.00 0.14 N ATOM 0 H HIS A 15 1.694 1.815 -0.767 1.00 0.14 H new ATOM 0 HA HIS A 15 1.808 2.894 1.986 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.538 2.702 2.246 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.238 3.695 0.834 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.320 2.044 -1.576 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.513 1.005 1.832 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.253 0.554 -2.347 1.00 0.14 H new ATOM 204 N TRP A 16 1.139 0.525 2.912 1.00 0.27 N ATOM 205 CA TRP A 16 1.314 -0.813 3.451 1.00 0.36 C ATOM 206 C TRP A 16 0.007 -1.594 3.472 1.00 0.25 C ATOM 207 O TRP A 16 -1.081 -1.021 3.371 1.00 0.21 O ATOM 208 CB TRP A 16 1.940 -0.748 4.844 1.00 0.54 C ATOM 209 CG TRP A 16 3.377 -0.325 4.794 1.00 1.00 C ATOM 210 CD1 TRP A 16 3.884 0.913 5.072 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.496 -1.138 4.410 1.00 1.43 C ATOM 212 NE1 TRP A 16 5.242 0.917 4.887 1.00 1.93 N ATOM 213 CE2 TRP A 16 5.644 -0.328 4.483 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.642 -2.473 4.013 1.00 1.77 C ATOM 215 CZ2 TRP A 16 6.916 -0.808 4.173 1.00 2.39 C ATOM 216 CZ3 TRP A 16 5.904 -2.944 3.708 1.00 2.34 C ATOM 217 CH2 TRP A 16 7.025 -2.113 3.789 1.00 2.56 C ATOM 0 H TRP A 16 0.749 1.199 3.571 1.00 0.27 H new ATOM 0 HA TRP A 16 1.993 -1.351 2.790 1.00 0.36 H new ATOM 0 HB2 TRP A 16 1.377 -0.048 5.462 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.866 -1.725 5.321 1.00 0.54 H new ATOM 0 HD1 TRP A 16 3.300 1.764 5.391 1.00 1.48 H new ATOM 0 HE1 TRP A 16 5.856 1.720 5.028 1.00 1.93 H new ATOM 0 HE3 TRP A 16 3.782 -3.123 3.946 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 7.785 -0.169 4.235 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 6.027 -3.972 3.402 1.00 2.34 H new ATOM 0 HH2 TRP A 16 7.998 -2.512 3.543 1.00 2.56 H new ATOM 228 N ALA A 17 0.151 -2.912 3.600 1.00 0.32 N ATOM 229 CA ALA A 17 -0.936 -3.875 3.427 1.00 0.43 C ATOM 230 C ALA A 17 -2.243 -3.489 4.126 1.00 0.43 C ATOM 231 O ALA A 17 -3.317 -3.625 3.539 1.00 0.59 O ATOM 232 CB ALA A 17 -0.468 -5.238 3.904 1.00 0.56 C ATOM 0 H ALA A 17 1.043 -3.349 3.831 1.00 0.32 H new ATOM 0 HA ALA A 17 -1.173 -3.890 2.363 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -1.272 -5.963 3.779 1.00 0.56 H new ATOM 0 HB2 ALA A 17 0.397 -5.551 3.319 1.00 0.56 H new ATOM 0 HB3 ALA A 17 -0.192 -5.180 4.957 1.00 0.56 H new ATOM 238 N SER A 18 -2.167 -3.009 5.358 1.00 0.41 N ATOM 239 CA SER A 18 -3.377 -2.723 6.123 1.00 0.54 C ATOM 240 C SER A 18 -3.815 -1.264 5.972 1.00 0.47 C ATOM 241 O SER A 18 -4.528 -0.736 6.825 1.00 0.59 O ATOM 242 CB SER A 18 -3.164 -3.059 7.602 1.00 0.72 C ATOM 243 OG SER A 18 -2.815 -4.426 7.771 1.00 1.47 O ATOM 0 H SER A 18 -1.294 -2.811 5.847 1.00 0.41 H new ATOM 0 HA SER A 18 -4.173 -3.351 5.723 1.00 0.54 H new ATOM 0 HB2 SER A 18 -2.377 -2.426 8.012 1.00 0.72 H new ATOM 0 HB3 SER A 18 -4.073 -2.841 8.162 1.00 0.72 H new ATOM 0 HG SER A 18 -2.683 -4.615 8.724 1.00 1.47 H new ATOM 249 N GLN A 19 -3.401 -0.615 4.888 1.00 0.35 N ATOM 250 CA GLN A 19 -3.741 0.787 4.672 1.00 0.32 C ATOM 251 C GLN A 19 -4.342 1.016 3.283 1.00 0.25 C ATOM 252 O GLN A 19 -4.346 2.145 2.789 1.00 0.29 O ATOM 253 CB GLN A 19 -2.498 1.663 4.827 1.00 0.38 C ATOM 254 CG GLN A 19 -1.775 1.500 6.152 1.00 0.53 C ATOM 255 CD GLN A 19 -0.443 2.226 6.165 1.00 1.46 C ATOM 256 OE1 GLN A 19 0.198 2.385 5.123 1.00 2.15 O ATOM 257 NE2 GLN A 19 -0.016 2.673 7.334 1.00 2.28 N ATOM 0 H GLN A 19 -2.834 -1.034 4.151 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.485 1.058 5.421 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.804 1.434 4.018 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -2.788 2.707 4.712 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -2.403 1.881 6.957 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.612 0.440 6.348 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -0.576 2.521 8.173 1.00 2.28 H new ATOM 0 HE22 GLN A 19 0.873 3.169 7.396 1.00 2.28 H new ATOM 266 N CYS A 20 -4.843 -0.047 2.658 1.00 0.28 N ATOM 267 CA CYS A 20 -5.394 0.050 1.306 1.00 0.34 C ATOM 268 C CYS A 20 -6.611 0.983 1.273 1.00 0.49 C ATOM 269 O CYS A 20 -7.560 0.800 2.041 1.00 0.56 O ATOM 270 CB CYS A 20 -5.791 -1.337 0.794 1.00 0.49 C ATOM 271 SG CYS A 20 -4.417 -2.501 0.617 1.00 0.34 S ATOM 0 H CYS A 20 -4.879 -0.982 3.063 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.622 0.465 0.658 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.526 -1.764 1.477 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.281 -1.225 -0.173 1.00 0.49 H new ATOM 0 HG CYS A 20 -3.778 -2.253 -0.487 1.00 0.34 H new