USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=6 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 -174:sc= -4.61! USER MOD Set 1.2: A 10 CYS SG : rot -73:sc= 0.818 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -4.33! C(o=-7.9!,f=-9.4!) USER MOD Set 1.4: A 20 CYS SG : rot -81:sc= 0.233 USER MOD Single : A 13 MET CE :methyl -157:sc= -0.205 (180deg=-0.837) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.858 K(o=-0.86,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 2.850 -2.694 -1.567 1.00 0.27 N ATOM 86 CA CYS A 7 1.716 -3.150 -0.792 1.00 0.20 C ATOM 87 C CYS A 7 1.242 -4.490 -1.345 1.00 0.16 C ATOM 88 O CYS A 7 0.487 -4.539 -2.318 1.00 0.18 O ATOM 89 CB CYS A 7 0.607 -2.112 -0.897 1.00 0.19 C ATOM 90 SG CYS A 7 -0.638 -2.198 0.396 1.00 0.25 S ATOM 0 HA CYS A 7 1.993 -3.278 0.255 1.00 0.20 H new ATOM 0 HB2 CYS A 7 1.057 -1.119 -0.882 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.115 -2.225 -1.863 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.592 -1.353 0.137 1.00 0.25 H new ATOM 95 N PHE A 8 1.665 -5.570 -0.703 1.00 0.17 N ATOM 96 CA PHE A 8 1.479 -6.915 -1.242 1.00 0.19 C ATOM 97 C PHE A 8 0.018 -7.376 -1.235 1.00 0.20 C ATOM 98 O PHE A 8 -0.295 -8.452 -1.739 1.00 0.32 O ATOM 99 CB PHE A 8 2.355 -7.918 -0.479 1.00 0.23 C ATOM 100 CG PHE A 8 2.127 -7.953 1.011 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.054 -8.651 1.547 1.00 0.33 C ATOM 102 CD2 PHE A 8 2.976 -7.275 1.874 1.00 0.36 C ATOM 103 CE1 PHE A 8 0.836 -8.674 2.911 1.00 0.42 C ATOM 104 CE2 PHE A 8 2.761 -7.294 3.239 1.00 0.45 C ATOM 105 CZ PHE A 8 1.724 -8.041 3.761 1.00 0.47 C ATOM 0 H PHE A 8 2.143 -5.543 0.198 1.00 0.17 H new ATOM 0 HA PHE A 8 1.786 -6.874 -2.287 1.00 0.19 H new ATOM 0 HB2 PHE A 8 2.177 -8.915 -0.883 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.402 -7.680 -0.666 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.381 -9.183 0.890 1.00 0.33 H new ATOM 0 HD2 PHE A 8 3.815 -6.726 1.474 1.00 0.36 H new ATOM 0 HE1 PHE A 8 -0.026 -9.185 3.313 1.00 0.42 H new ATOM 0 HE2 PHE A 8 3.403 -6.726 3.896 1.00 0.45 H new ATOM 0 HZ PHE A 8 1.607 -8.131 4.831 1.00 0.47 H new ATOM 115 N ARG A 9 -0.877 -6.573 -0.680 1.00 0.18 N ATOM 116 CA ARG A 9 -2.281 -6.965 -0.618 1.00 0.23 C ATOM 117 C ARG A 9 -3.087 -6.409 -1.789 1.00 0.32 C ATOM 118 O ARG A 9 -4.012 -7.058 -2.268 1.00 0.83 O ATOM 119 CB ARG A 9 -2.910 -6.550 0.709 1.00 0.33 C ATOM 120 CG ARG A 9 -2.573 -7.497 1.848 1.00 0.58 C ATOM 121 CD ARG A 9 -3.299 -7.122 3.127 1.00 1.27 C ATOM 122 NE ARG A 9 -4.754 -7.146 2.965 1.00 1.70 N ATOM 123 CZ ARG A 9 -5.601 -6.532 3.791 1.00 2.64 C ATOM 124 NH1 ARG A 9 -5.139 -5.854 4.831 1.00 3.38 N ATOM 125 NH2 ARG A 9 -6.908 -6.599 3.579 1.00 3.24 N ATOM 0 H ARG A 9 -0.665 -5.662 -0.273 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.308 -8.052 -0.690 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.572 -5.546 0.967 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -3.993 -6.502 0.592 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -2.839 -8.515 1.565 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -1.497 -7.486 2.024 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -3.012 -7.812 3.921 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -2.987 -6.126 3.441 1.00 1.27 H new ATOM 0 HE ARG A 9 -5.142 -7.662 2.175 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -4.134 -5.802 5.000 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -5.788 -5.384 5.463 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -7.269 -7.122 2.781 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -7.552 -6.128 4.214 1.00 3.24 H new ATOM 139 N CYS A 10 -2.743 -5.219 -2.258 1.00 0.20 N ATOM 140 CA CYS A 10 -3.467 -4.632 -3.379 1.00 0.17 C ATOM 141 C CYS A 10 -2.609 -4.626 -4.639 1.00 0.16 C ATOM 142 O CYS A 10 -3.115 -4.468 -5.752 1.00 0.23 O ATOM 143 CB CYS A 10 -3.926 -3.214 -3.044 1.00 0.21 C ATOM 144 SG CYS A 10 -2.577 -2.060 -2.719 1.00 0.16 S ATOM 0 H CYS A 10 -1.982 -4.649 -1.889 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.348 -5.246 -3.567 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.525 -2.833 -3.871 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.576 -3.251 -2.170 1.00 0.21 H new ATOM 0 HG CYS A 10 -2.057 -2.317 -1.556 1.00 0.16 H new ATOM 149 N GLY A 11 -1.306 -4.801 -4.461 1.00 0.14 N ATOM 150 CA GLY A 11 -0.399 -4.802 -5.589 1.00 0.19 C ATOM 151 C GLY A 11 0.179 -3.429 -5.861 1.00 0.19 C ATOM 152 O GLY A 11 1.085 -3.277 -6.683 1.00 0.25 O ATOM 0 H GLY A 11 -0.862 -4.942 -3.554 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.412 -5.505 -5.400 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.926 -5.155 -6.476 1.00 0.19 H new ATOM 156 N GLY A 12 -0.343 -2.428 -5.165 1.00 0.16 N ATOM 157 CA GLY A 12 0.142 -1.076 -5.335 1.00 0.17 C ATOM 158 C GLY A 12 1.408 -0.841 -4.546 1.00 0.16 C ATOM 159 O GLY A 12 1.850 -1.711 -3.803 1.00 0.38 O ATOM 0 H GLY A 12 -1.096 -2.530 -4.484 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.329 -0.885 -6.392 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.624 -0.370 -5.015 1.00 0.17 H new ATOM 163 N MET A 13 2.000 0.322 -4.710 1.00 0.18 N ATOM 164 CA MET A 13 3.197 0.673 -3.976 1.00 0.20 C ATOM 165 C MET A 13 3.072 2.080 -3.421 1.00 0.22 C ATOM 166 O MET A 13 2.558 2.976 -4.091 1.00 0.42 O ATOM 167 CB MET A 13 4.433 0.556 -4.875 1.00 0.32 C ATOM 168 CG MET A 13 4.419 1.461 -6.103 1.00 1.26 C ATOM 169 SD MET A 13 3.207 0.965 -7.351 1.00 1.77 S ATOM 170 CE MET A 13 3.801 -0.671 -7.779 1.00 2.87 C ATOM 0 H MET A 13 1.670 1.045 -5.349 1.00 0.18 H new ATOM 0 HA MET A 13 3.315 -0.022 -3.144 1.00 0.20 H new ATOM 0 HB2 MET A 13 5.319 0.785 -4.282 1.00 0.32 H new ATOM 0 HB3 MET A 13 4.529 -0.479 -5.205 1.00 0.32 H new ATOM 0 HG2 MET A 13 4.208 2.483 -5.789 1.00 1.26 H new ATOM 0 HG3 MET A 13 5.412 1.465 -6.553 1.00 1.26 H new ATOM 0 HE1 MET A 13 3.445 -0.939 -8.774 1.00 2.87 H new ATOM 0 HE2 MET A 13 4.891 -0.676 -7.770 1.00 2.87 H new ATOM 0 HE3 MET A 13 3.429 -1.395 -7.054 1.00 2.87 H new ATOM 180 N GLY A 14 3.527 2.273 -2.195 1.00 0.17 N ATOM 181 CA GLY A 14 3.427 3.578 -1.578 1.00 0.21 C ATOM 182 C GLY A 14 2.759 3.536 -0.220 1.00 0.19 C ATOM 183 O GLY A 14 2.980 4.418 0.610 1.00 0.34 O ATOM 0 H GLY A 14 3.962 1.554 -1.617 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.425 4.003 -1.474 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.865 4.243 -2.234 1.00 0.21 H new ATOM 187 N HIS A 15 1.936 2.526 0.014 1.00 0.14 N ATOM 188 CA HIS A 15 1.266 2.393 1.297 1.00 0.16 C ATOM 189 C HIS A 15 1.438 0.996 1.863 1.00 0.20 C ATOM 190 O HIS A 15 1.884 0.081 1.167 1.00 0.22 O ATOM 191 CB HIS A 15 -0.219 2.776 1.202 1.00 0.15 C ATOM 192 CG HIS A 15 -1.098 1.861 0.394 1.00 0.13 C ATOM 193 ND1 HIS A 15 -1.027 1.709 -0.973 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.159 1.124 0.798 1.00 0.13 C ATOM 195 CE1 HIS A 15 -2.037 0.903 -1.348 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.757 0.521 -0.306 1.00 0.14 N ATOM 0 H HIS A 15 1.718 1.793 -0.661 1.00 0.14 H new ATOM 0 HA HIS A 15 1.739 3.093 1.986 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.622 2.831 2.213 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.287 3.777 0.777 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.333 2.131 -1.590 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.491 1.019 1.820 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.234 0.606 -2.368 1.00 0.14 H new ATOM 204 N TRP A 16 1.104 0.854 3.138 1.00 0.27 N ATOM 205 CA TRP A 16 1.258 -0.410 3.842 1.00 0.36 C ATOM 206 C TRP A 16 0.056 -1.311 3.588 1.00 0.25 C ATOM 207 O TRP A 16 -1.068 -0.841 3.396 1.00 0.21 O ATOM 208 CB TRP A 16 1.430 -0.175 5.350 1.00 0.54 C ATOM 209 CG TRP A 16 2.573 0.744 5.706 1.00 1.00 C ATOM 210 CD1 TRP A 16 2.477 2.012 6.211 1.00 1.48 C ATOM 211 CD2 TRP A 16 3.980 0.469 5.591 1.00 1.43 C ATOM 212 NE1 TRP A 16 3.728 2.540 6.409 1.00 1.93 N ATOM 213 CE2 TRP A 16 4.667 1.615 6.037 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.728 -0.629 5.154 1.00 1.77 C ATOM 215 CZ2 TRP A 16 6.059 1.692 6.058 1.00 2.39 C ATOM 216 CZ3 TRP A 16 6.107 -0.550 5.177 1.00 2.34 C ATOM 217 CH2 TRP A 16 6.760 0.602 5.625 1.00 2.56 C ATOM 0 H TRP A 16 0.721 1.607 3.710 1.00 0.27 H new ATOM 0 HA TRP A 16 2.154 -0.902 3.463 1.00 0.36 H new ATOM 0 HB2 TRP A 16 0.505 0.242 5.749 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.585 -1.136 5.841 1.00 0.54 H new ATOM 0 HD1 TRP A 16 1.550 2.524 6.423 1.00 1.48 H new ATOM 0 HE1 TRP A 16 3.927 3.471 6.774 1.00 1.93 H new ATOM 0 HE3 TRP A 16 4.235 -1.524 4.804 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 6.565 2.581 6.404 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 6.692 -1.394 4.843 1.00 2.34 H new ATOM 0 HH2 TRP A 16 7.840 0.631 5.629 1.00 2.56 H new ATOM 228 N ALA A 17 0.325 -2.615 3.590 1.00 0.32 N ATOM 229 CA ALA A 17 -0.631 -3.639 3.183 1.00 0.43 C ATOM 230 C ALA A 17 -1.955 -3.586 3.940 1.00 0.43 C ATOM 231 O ALA A 17 -2.981 -4.003 3.409 1.00 0.59 O ATOM 232 CB ALA A 17 -0.002 -5.009 3.336 1.00 0.56 C ATOM 0 H ALA A 17 1.227 -2.994 3.879 1.00 0.32 H new ATOM 0 HA ALA A 17 -0.873 -3.439 2.139 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -0.717 -5.774 3.032 1.00 0.56 H new ATOM 0 HB2 ALA A 17 0.887 -5.073 2.709 1.00 0.56 H new ATOM 0 HB3 ALA A 17 0.277 -5.167 4.378 1.00 0.56 H new ATOM 238 N SER A 18 -1.944 -3.095 5.168 1.00 0.41 N ATOM 239 CA SER A 18 -3.158 -3.058 5.971 1.00 0.54 C ATOM 240 C SER A 18 -3.818 -1.682 5.913 1.00 0.47 C ATOM 241 O SER A 18 -4.734 -1.394 6.684 1.00 0.59 O ATOM 242 CB SER A 18 -2.837 -3.423 7.422 1.00 0.72 C ATOM 243 OG SER A 18 -1.996 -4.564 7.481 1.00 1.47 O ATOM 0 H SER A 18 -1.116 -2.719 5.629 1.00 0.41 H new ATOM 0 HA SER A 18 -3.857 -3.787 5.561 1.00 0.54 H new ATOM 0 HB2 SER A 18 -2.350 -2.581 7.914 1.00 0.72 H new ATOM 0 HB3 SER A 18 -3.761 -3.619 7.965 1.00 0.72 H new ATOM 0 HG SER A 18 -1.802 -4.779 8.417 1.00 1.47 H new ATOM 249 N GLN A 19 -3.358 -0.840 4.992 1.00 0.35 N ATOM 250 CA GLN A 19 -3.855 0.527 4.891 1.00 0.32 C ATOM 251 C GLN A 19 -4.341 0.833 3.477 1.00 0.25 C ATOM 252 O GLN A 19 -4.283 1.979 3.035 1.00 0.29 O ATOM 253 CB GLN A 19 -2.755 1.526 5.274 1.00 0.38 C ATOM 254 CG GLN A 19 -2.162 1.311 6.661 1.00 0.53 C ATOM 255 CD GLN A 19 -3.132 1.613 7.792 1.00 1.46 C ATOM 256 OE1 GLN A 19 -4.343 1.439 7.663 1.00 2.15 O ATOM 257 NE2 GLN A 19 -2.604 2.085 8.910 1.00 2.28 N ATOM 0 H GLN A 19 -2.643 -1.081 4.306 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.694 0.625 5.580 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.954 1.466 4.537 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -3.163 2.535 5.220 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -1.827 0.277 6.747 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.280 1.942 6.772 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -1.595 2.217 8.982 1.00 2.28 H new ATOM 0 HE22 GLN A 19 -3.206 2.317 9.700 1.00 2.28 H new ATOM 266 N CYS A 20 -4.814 -0.192 2.771 1.00 0.28 N ATOM 267 CA CYS A 20 -5.306 -0.022 1.403 1.00 0.34 C ATOM 268 C CYS A 20 -6.493 0.946 1.366 1.00 0.49 C ATOM 269 O CYS A 20 -7.551 0.658 1.928 1.00 0.56 O ATOM 270 CB CYS A 20 -5.713 -1.377 0.823 1.00 0.49 C ATOM 271 SG CYS A 20 -4.336 -2.528 0.589 1.00 0.34 S ATOM 0 H CYS A 20 -4.868 -1.148 3.122 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.503 0.400 0.798 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.448 -1.837 1.484 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.204 -1.216 -0.137 1.00 0.49 H new ATOM 0 HG CYS A 20 -3.715 -2.243 -0.517 1.00 0.34 H new