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 -173:sc= -4.5! USER MOD Set 1.2: A 10 CYS SG : rot -76:sc= 0.747 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -5.32! C(o=-8.8!,f=-9.3!) USER MOD Set 1.4: A 20 CYS SG : rot -85:sc= 0.27 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -45:sc= 0.46 USER MOD Single : A 19 GLN : amide:sc= -1.6 K(o=-1.6,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 2.909 -2.805 -1.390 1.00 0.27 N ATOM 86 CA CYS A 7 1.713 -3.275 -0.731 1.00 0.20 C ATOM 87 C CYS A 7 1.266 -4.585 -1.373 1.00 0.16 C ATOM 88 O CYS A 7 0.557 -4.592 -2.380 1.00 0.18 O ATOM 89 CB CYS A 7 0.629 -2.210 -0.859 1.00 0.19 C ATOM 90 SG CYS A 7 -0.604 -2.218 0.450 1.00 0.25 S ATOM 0 HA CYS A 7 1.906 -3.457 0.326 1.00 0.20 H new ATOM 0 HB2 CYS A 7 1.105 -1.230 -0.883 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.123 -2.342 -1.815 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.549 -1.373 0.161 1.00 0.25 H new ATOM 95 N PHE A 8 1.653 -5.692 -0.752 1.00 0.17 N ATOM 96 CA PHE A 8 1.454 -7.021 -1.326 1.00 0.19 C ATOM 97 C PHE A 8 0.006 -7.496 -1.216 1.00 0.20 C ATOM 98 O PHE A 8 -0.304 -8.641 -1.540 1.00 0.32 O ATOM 99 CB PHE A 8 2.388 -8.024 -0.640 1.00 0.23 C ATOM 100 CG PHE A 8 2.345 -7.967 0.863 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.282 -8.521 1.560 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.364 -7.358 1.579 1.00 0.36 C ATOM 103 CE1 PHE A 8 1.238 -8.470 2.939 1.00 0.42 C ATOM 104 CE2 PHE A 8 3.325 -7.305 2.956 1.00 0.45 C ATOM 105 CZ PHE A 8 2.268 -7.863 3.637 1.00 0.47 C ATOM 0 H PHE A 8 2.112 -5.697 0.159 1.00 0.17 H new ATOM 0 HA PHE A 8 1.689 -6.956 -2.388 1.00 0.19 H new ATOM 0 HB2 PHE A 8 2.124 -9.031 -0.963 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.410 -7.840 -0.972 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.479 -8.998 1.018 1.00 0.33 H new ATOM 0 HD2 PHE A 8 4.198 -6.920 1.052 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.403 -8.902 3.471 1.00 0.42 H new ATOM 0 HE2 PHE A 8 4.125 -6.825 3.500 1.00 0.45 H new ATOM 0 HZ PHE A 8 2.242 -7.828 4.716 1.00 0.47 H new ATOM 115 N ARG A 9 -0.878 -6.632 -0.747 1.00 0.18 N ATOM 116 CA ARG A 9 -2.281 -6.993 -0.635 1.00 0.23 C ATOM 117 C ARG A 9 -3.096 -6.450 -1.802 1.00 0.32 C ATOM 118 O ARG A 9 -4.031 -7.102 -2.263 1.00 0.83 O ATOM 119 CB ARG A 9 -2.870 -6.513 0.687 1.00 0.33 C ATOM 120 CG ARG A 9 -2.436 -7.341 1.886 1.00 0.58 C ATOM 121 CD ARG A 9 -3.249 -6.984 3.118 1.00 1.27 C ATOM 122 NE ARG A 9 -4.678 -7.234 2.909 1.00 1.70 N ATOM 123 CZ ARG A 9 -5.623 -6.295 2.985 1.00 2.64 C ATOM 124 NH1 ARG A 9 -5.299 -5.035 3.241 1.00 3.38 N ATOM 125 NH2 ARG A 9 -6.894 -6.615 2.782 1.00 3.24 N ATOM 0 H ARG A 9 -0.653 -5.685 -0.441 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.333 -8.081 -0.663 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.579 -5.475 0.849 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -3.958 -6.532 0.618 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -2.555 -8.401 1.662 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -1.377 -7.174 2.084 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -2.897 -7.567 3.969 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -3.095 -5.934 3.365 1.00 1.27 H new ATOM 0 HE ARG A 9 -4.969 -8.187 2.691 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -4.322 -4.778 3.381 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -6.027 -4.323 3.298 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -7.149 -7.579 2.568 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -7.616 -5.897 2.840 1.00 3.24 H new ATOM 139 N CYS A 10 -2.750 -5.261 -2.279 1.00 0.20 N ATOM 140 CA CYS A 10 -3.483 -4.657 -3.383 1.00 0.17 C ATOM 141 C CYS A 10 -2.641 -4.648 -4.656 1.00 0.16 C ATOM 142 O CYS A 10 -3.170 -4.576 -5.766 1.00 0.23 O ATOM 143 CB CYS A 10 -3.925 -3.236 -3.017 1.00 0.21 C ATOM 144 SG CYS A 10 -2.565 -2.096 -2.678 1.00 0.16 S ATOM 0 H CYS A 10 -1.975 -4.701 -1.923 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.372 -5.258 -3.572 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.525 -2.834 -3.833 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.570 -3.284 -2.140 1.00 0.21 H new ATOM 0 HG CYS A 10 -2.070 -2.349 -1.503 1.00 0.16 H new ATOM 149 N GLY A 11 -1.326 -4.736 -4.493 1.00 0.14 N ATOM 150 CA GLY A 11 -0.437 -4.721 -5.634 1.00 0.19 C ATOM 151 C GLY A 11 0.187 -3.362 -5.855 1.00 0.19 C ATOM 152 O GLY A 11 1.156 -3.225 -6.606 1.00 0.25 O ATOM 0 H GLY A 11 -0.861 -4.818 -3.589 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.350 -5.461 -5.489 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.989 -5.015 -6.527 1.00 0.19 H new ATOM 156 N GLY A 12 -0.359 -2.352 -5.195 1.00 0.16 N ATOM 157 CA GLY A 12 0.155 -1.011 -5.341 1.00 0.17 C ATOM 158 C GLY A 12 1.381 -0.790 -4.489 1.00 0.16 C ATOM 159 O GLY A 12 1.666 -1.580 -3.593 1.00 0.38 O ATOM 0 H GLY A 12 -1.152 -2.440 -4.559 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.400 -0.827 -6.387 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.616 -0.293 -5.063 1.00 0.17 H new ATOM 163 N MET A 13 2.114 0.268 -4.763 1.00 0.18 N ATOM 164 CA MET A 13 3.258 0.612 -3.942 1.00 0.20 C ATOM 165 C MET A 13 3.112 2.039 -3.450 1.00 0.22 C ATOM 166 O MET A 13 2.682 2.920 -4.196 1.00 0.42 O ATOM 167 CB MET A 13 4.575 0.431 -4.710 1.00 0.32 C ATOM 168 CG MET A 13 4.830 1.471 -5.796 1.00 1.26 C ATOM 169 SD MET A 13 6.441 1.271 -6.578 1.00 1.77 S ATOM 170 CE MET A 13 6.443 2.666 -7.700 1.00 2.87 C ATOM 0 H MET A 13 1.941 0.902 -5.543 1.00 0.18 H new ATOM 0 HA MET A 13 3.290 -0.063 -3.087 1.00 0.20 H new ATOM 0 HB2 MET A 13 5.401 0.459 -3.999 1.00 0.32 H new ATOM 0 HB3 MET A 13 4.580 -0.559 -5.166 1.00 0.32 H new ATOM 0 HG2 MET A 13 4.050 1.399 -6.554 1.00 1.26 H new ATOM 0 HG3 MET A 13 4.761 2.469 -5.362 1.00 1.26 H new ATOM 0 HE1 MET A 13 7.378 2.681 -8.260 1.00 2.87 H new ATOM 0 HE2 MET A 13 5.607 2.577 -8.393 1.00 2.87 H new ATOM 0 HE3 MET A 13 6.345 3.591 -7.131 1.00 2.87 H new ATOM 180 N GLY A 14 3.452 2.266 -2.198 1.00 0.17 N ATOM 181 CA GLY A 14 3.303 3.588 -1.635 1.00 0.21 C ATOM 182 C GLY A 14 2.718 3.558 -0.241 1.00 0.19 C ATOM 183 O GLY A 14 3.052 4.396 0.593 1.00 0.34 O ATOM 0 H GLY A 14 3.827 1.563 -1.561 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.275 4.080 -1.608 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.661 4.186 -2.283 1.00 0.21 H new ATOM 187 N HIS A 15 1.848 2.591 0.017 1.00 0.14 N ATOM 188 CA HIS A 15 1.208 2.485 1.318 1.00 0.16 C ATOM 189 C HIS A 15 1.415 1.107 1.920 1.00 0.20 C ATOM 190 O HIS A 15 1.791 0.161 1.227 1.00 0.22 O ATOM 191 CB HIS A 15 -0.287 2.822 1.230 1.00 0.15 C ATOM 192 CG HIS A 15 -1.140 1.876 0.425 1.00 0.13 C ATOM 193 ND1 HIS A 15 -1.059 1.718 -0.943 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.184 1.113 0.825 1.00 0.13 C ATOM 195 CE1 HIS A 15 -2.047 0.884 -1.318 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.763 0.490 -0.280 1.00 0.14 N ATOM 0 H HIS A 15 1.571 1.874 -0.653 1.00 0.14 H new ATOM 0 HA HIS A 15 1.679 3.215 1.977 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.688 2.866 2.243 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.388 3.820 0.804 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.374 2.155 -1.560 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.518 1.003 1.846 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.231 0.576 -2.337 1.00 0.14 H new ATOM 204 N TRP A 16 1.176 1.014 3.220 1.00 0.27 N ATOM 205 CA TRP A 16 1.370 -0.226 3.953 1.00 0.36 C ATOM 206 C TRP A 16 0.203 -1.174 3.701 1.00 0.25 C ATOM 207 O TRP A 16 -0.934 -0.745 3.482 1.00 0.21 O ATOM 208 CB TRP A 16 1.507 0.054 5.454 1.00 0.54 C ATOM 209 CG TRP A 16 2.535 1.104 5.784 1.00 1.00 C ATOM 210 CD1 TRP A 16 2.292 2.384 6.199 1.00 1.48 C ATOM 211 CD2 TRP A 16 3.966 0.972 5.731 1.00 1.43 C ATOM 212 NE1 TRP A 16 3.472 3.052 6.398 1.00 1.93 N ATOM 213 CE2 TRP A 16 4.514 2.209 6.121 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.838 -0.068 5.395 1.00 1.77 C ATOM 215 CZ2 TRP A 16 5.887 2.435 6.180 1.00 2.39 C ATOM 216 CZ3 TRP A 16 6.201 0.158 5.456 1.00 2.34 C ATOM 217 CH2 TRP A 16 6.713 1.399 5.845 1.00 2.56 C ATOM 0 H TRP A 16 0.844 1.791 3.792 1.00 0.27 H new ATOM 0 HA TRP A 16 2.289 -0.696 3.602 1.00 0.36 H new ATOM 0 HB2 TRP A 16 0.540 0.370 5.845 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.770 -0.872 5.965 1.00 0.54 H new ATOM 0 HD1 TRP A 16 1.310 2.808 6.349 1.00 1.48 H new ATOM 0 HE1 TRP A 16 3.560 4.021 6.703 1.00 1.93 H new ATOM 0 HE3 TRP A 16 4.454 -1.031 5.093 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 6.284 3.394 6.479 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 6.882 -0.639 5.198 1.00 2.34 H new ATOM 0 HH2 TRP A 16 7.783 1.542 5.882 1.00 2.56 H new ATOM 228 N ALA A 17 0.515 -2.467 3.735 1.00 0.32 N ATOM 229 CA ALA A 17 -0.397 -3.534 3.326 1.00 0.43 C ATOM 230 C ALA A 17 -1.755 -3.489 4.022 1.00 0.43 C ATOM 231 O ALA A 17 -2.757 -3.902 3.440 1.00 0.59 O ATOM 232 CB ALA A 17 0.261 -4.882 3.556 1.00 0.56 C ATOM 0 H ALA A 17 1.422 -2.809 4.052 1.00 0.32 H new ATOM 0 HA ALA A 17 -0.598 -3.380 2.266 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -0.420 -5.676 3.251 1.00 0.56 H new ATOM 0 HB2 ALA A 17 1.177 -4.944 2.969 1.00 0.56 H new ATOM 0 HB3 ALA A 17 0.499 -4.995 4.614 1.00 0.56 H new ATOM 238 N SER A 18 -1.799 -2.999 5.250 1.00 0.41 N ATOM 239 CA SER A 18 -3.042 -2.977 6.010 1.00 0.54 C ATOM 240 C SER A 18 -3.697 -1.595 5.951 1.00 0.47 C ATOM 241 O SER A 18 -4.559 -1.266 6.769 1.00 0.59 O ATOM 242 CB SER A 18 -2.778 -3.381 7.466 1.00 0.72 C ATOM 243 OG SER A 18 -3.987 -3.607 8.172 1.00 1.47 O ATOM 0 H SER A 18 -0.993 -2.612 5.742 1.00 0.41 H new ATOM 0 HA SER A 18 -3.729 -3.695 5.562 1.00 0.54 H new ATOM 0 HB2 SER A 18 -2.168 -4.284 7.489 1.00 0.72 H new ATOM 0 HB3 SER A 18 -2.206 -2.598 7.964 1.00 0.72 H new ATOM 0 HG SER A 18 -4.622 -2.888 7.972 1.00 1.47 H new ATOM 249 N GLN A 19 -3.295 -0.785 4.980 1.00 0.35 N ATOM 250 CA GLN A 19 -3.836 0.561 4.858 1.00 0.32 C ATOM 251 C GLN A 19 -4.296 0.846 3.435 1.00 0.25 C ATOM 252 O GLN A 19 -4.220 1.984 2.971 1.00 0.29 O ATOM 253 CB GLN A 19 -2.798 1.598 5.295 1.00 0.38 C ATOM 254 CG GLN A 19 -2.280 1.367 6.705 1.00 0.53 C ATOM 255 CD GLN A 19 -1.473 2.528 7.252 1.00 1.46 C ATOM 256 OE1 GLN A 19 -1.444 2.756 8.460 1.00 2.15 O ATOM 257 NE2 GLN A 19 -0.816 3.274 6.379 1.00 2.28 N ATOM 0 H GLN A 19 -2.603 -1.034 4.273 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.704 0.631 5.514 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.959 1.579 4.599 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -3.240 2.593 5.235 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -3.125 1.178 7.367 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.662 0.469 6.714 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -0.863 3.055 5.384 1.00 2.28 H new ATOM 0 HE22 GLN A 19 -0.263 4.068 6.701 1.00 2.28 H new ATOM 266 N CYS A 20 -4.774 -0.188 2.748 1.00 0.28 N ATOM 267 CA CYS A 20 -5.291 -0.029 1.396 1.00 0.34 C ATOM 268 C CYS A 20 -6.493 0.918 1.399 1.00 0.49 C ATOM 269 O CYS A 20 -7.418 0.749 2.194 1.00 0.56 O ATOM 270 CB CYS A 20 -5.686 -1.390 0.821 1.00 0.49 C ATOM 271 SG CYS A 20 -4.303 -2.544 0.635 1.00 0.34 S ATOM 0 H CYS A 20 -4.813 -1.142 3.106 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.511 0.402 0.768 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.437 -1.842 1.469 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.153 -1.239 -0.152 1.00 0.49 H new ATOM 0 HG CYS A 20 -3.708 -2.329 -0.500 1.00 0.34 H new