USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=7 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 -175:sc= -2.43! USER MOD Set 1.2: A 10 CYS SG : rot -68:sc= 0.906 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -4.75! C(o=-6!,f=-6.7!) USER MOD Set 1.4: A 20 CYS SG : rot -83:sc= 0.311 USER MOD Single : A 13 MET CE :methyl -161:sc= -0.168 (180deg=-0.695) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.0685 F(o=-1.1,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 3.000 -2.841 -1.526 1.00 0.27 N ATOM 86 CA CYS A 7 1.800 -3.272 -0.840 1.00 0.20 C ATOM 87 C CYS A 7 1.343 -4.610 -1.409 1.00 0.16 C ATOM 88 O CYS A 7 0.657 -4.662 -2.430 1.00 0.18 O ATOM 89 CB CYS A 7 0.711 -2.217 -1.010 1.00 0.19 C ATOM 90 SG CYS A 7 -0.507 -2.198 0.314 1.00 0.25 S ATOM 0 HA CYS A 7 2.005 -3.395 0.223 1.00 0.20 H new ATOM 0 HB2 CYS A 7 1.179 -1.234 -1.073 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.199 -2.388 -1.957 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.447 -1.347 0.027 1.00 0.25 H new ATOM 95 N PHE A 8 1.700 -5.687 -0.723 1.00 0.17 N ATOM 96 CA PHE A 8 1.473 -7.039 -1.228 1.00 0.19 C ATOM 97 C PHE A 8 -0.002 -7.444 -1.186 1.00 0.20 C ATOM 98 O PHE A 8 -0.362 -8.539 -1.618 1.00 0.32 O ATOM 99 CB PHE A 8 2.326 -8.047 -0.446 1.00 0.23 C ATOM 100 CG PHE A 8 2.150 -7.992 1.049 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.045 -8.574 1.652 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.080 -7.345 1.848 1.00 0.36 C ATOM 103 CE1 PHE A 8 0.874 -8.513 3.021 1.00 0.42 C ATOM 104 CE2 PHE A 8 2.913 -7.280 3.215 1.00 0.45 C ATOM 105 CZ PHE A 8 1.845 -7.912 3.809 1.00 0.47 C ATOM 0 H PHE A 8 2.151 -5.652 0.191 1.00 0.17 H new ATOM 0 HA PHE A 8 1.773 -7.044 -2.276 1.00 0.19 H new ATOM 0 HB2 PHE A 8 2.083 -9.052 -0.790 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.376 -7.874 -0.681 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.310 -9.081 1.044 1.00 0.33 H new ATOM 0 HD2 PHE A 8 3.946 -6.886 1.394 1.00 0.36 H new ATOM 0 HE1 PHE A 8 -0.012 -8.931 3.476 1.00 0.42 H new ATOM 0 HE2 PHE A 8 3.621 -6.733 3.820 1.00 0.45 H new ATOM 0 HZ PHE A 8 1.763 -7.940 4.885 1.00 0.47 H new ATOM 115 N ARG A 9 -0.854 -6.567 -0.679 1.00 0.18 N ATOM 116 CA ARG A 9 -2.277 -6.866 -0.610 1.00 0.23 C ATOM 117 C ARG A 9 -2.997 -6.402 -1.868 1.00 0.32 C ATOM 118 O ARG A 9 -3.688 -7.185 -2.516 1.00 0.83 O ATOM 119 CB ARG A 9 -2.909 -6.233 0.629 1.00 0.33 C ATOM 120 CG ARG A 9 -2.544 -6.940 1.920 1.00 0.58 C ATOM 121 CD ARG A 9 -3.150 -8.331 1.990 1.00 1.27 C ATOM 122 NE ARG A 9 -2.885 -8.979 3.273 1.00 1.70 N ATOM 123 CZ ARG A 9 -2.615 -10.274 3.413 1.00 2.64 C ATOM 124 NH1 ARG A 9 -2.580 -11.072 2.353 1.00 3.38 N ATOM 125 NH2 ARG A 9 -2.381 -10.771 4.617 1.00 3.24 N ATOM 0 H ARG A 9 -0.590 -5.652 -0.313 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.383 -7.948 -0.536 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.598 -5.190 0.694 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -3.993 -6.236 0.516 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -1.459 -7.011 2.002 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.890 -6.349 2.768 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -4.227 -8.266 1.832 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -2.746 -8.944 1.184 1.00 1.27 H new ATOM 0 HE ARG A 9 -2.909 -8.402 4.114 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -2.761 -10.693 1.423 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -2.372 -12.064 2.468 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -2.408 -10.161 5.434 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -2.174 -11.764 4.728 1.00 3.24 H new ATOM 139 N CYS A 10 -2.816 -5.141 -2.230 1.00 0.20 N ATOM 140 CA CYS A 10 -3.517 -4.586 -3.379 1.00 0.17 C ATOM 141 C CYS A 10 -2.639 -4.640 -4.623 1.00 0.16 C ATOM 142 O CYS A 10 -3.127 -4.532 -5.747 1.00 0.23 O ATOM 143 CB CYS A 10 -3.941 -3.144 -3.095 1.00 0.21 C ATOM 144 SG CYS A 10 -2.561 -2.025 -2.771 1.00 0.16 S ATOM 0 H CYS A 10 -2.196 -4.488 -1.751 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.408 -5.187 -3.560 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.508 -2.768 -3.946 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.612 -3.136 -2.236 1.00 0.21 H new ATOM 0 HG CYS A 10 -2.002 -2.342 -1.641 1.00 0.16 H new ATOM 149 N GLY A 11 -1.338 -4.809 -4.415 1.00 0.14 N ATOM 150 CA GLY A 11 -0.407 -4.825 -5.523 1.00 0.19 C ATOM 151 C GLY A 11 0.208 -3.462 -5.771 1.00 0.19 C ATOM 152 O GLY A 11 1.178 -3.337 -6.517 1.00 0.25 O ATOM 0 H GLY A 11 -0.913 -4.935 -3.496 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.384 -5.548 -5.321 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.922 -5.159 -6.424 1.00 0.19 H new ATOM 156 N GLY A 12 -0.346 -2.441 -5.125 1.00 0.16 N ATOM 157 CA GLY A 12 0.128 -1.087 -5.324 1.00 0.17 C ATOM 158 C GLY A 12 1.391 -0.796 -4.542 1.00 0.16 C ATOM 159 O GLY A 12 1.891 -1.652 -3.815 1.00 0.38 O ATOM 0 H GLY A 12 -1.118 -2.530 -4.465 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.315 -0.923 -6.385 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.651 -0.385 -5.025 1.00 0.17 H new ATOM 163 N MET A 13 1.912 0.408 -4.695 1.00 0.18 N ATOM 164 CA MET A 13 3.106 0.824 -3.981 1.00 0.20 C ATOM 165 C MET A 13 2.855 2.146 -3.283 1.00 0.22 C ATOM 166 O MET A 13 2.025 2.936 -3.728 1.00 0.42 O ATOM 167 CB MET A 13 4.282 0.980 -4.946 1.00 0.32 C ATOM 168 CG MET A 13 4.676 -0.299 -5.660 1.00 1.26 C ATOM 169 SD MET A 13 6.114 -0.073 -6.726 1.00 1.77 S ATOM 170 CE MET A 13 5.497 1.158 -7.874 1.00 2.87 C ATOM 0 H MET A 13 1.523 1.120 -5.313 1.00 0.18 H new ATOM 0 HA MET A 13 3.350 0.059 -3.244 1.00 0.20 H new ATOM 0 HB2 MET A 13 4.029 1.735 -5.690 1.00 0.32 H new ATOM 0 HB3 MET A 13 5.144 1.354 -4.393 1.00 0.32 H new ATOM 0 HG2 MET A 13 4.891 -1.073 -4.923 1.00 1.26 H new ATOM 0 HG3 MET A 13 3.836 -0.653 -6.257 1.00 1.26 H new ATOM 0 HE1 MET A 13 6.114 1.159 -8.772 1.00 2.87 H new ATOM 0 HE2 MET A 13 4.467 0.922 -8.142 1.00 2.87 H new ATOM 0 HE3 MET A 13 5.534 2.142 -7.407 1.00 2.87 H new ATOM 180 N GLY A 14 3.553 2.381 -2.185 1.00 0.17 N ATOM 181 CA GLY A 14 3.462 3.668 -1.529 1.00 0.21 C ATOM 182 C GLY A 14 2.732 3.605 -0.207 1.00 0.19 C ATOM 183 O GLY A 14 2.813 4.536 0.595 1.00 0.34 O ATOM 0 H GLY A 14 4.177 1.710 -1.738 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.466 4.058 -1.365 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.951 4.370 -2.187 1.00 0.21 H new ATOM 187 N HIS A 15 2.014 2.520 0.030 1.00 0.14 N ATOM 188 CA HIS A 15 1.302 2.364 1.285 1.00 0.16 C ATOM 189 C HIS A 15 1.427 0.945 1.810 1.00 0.20 C ATOM 190 O HIS A 15 1.773 0.023 1.072 1.00 0.22 O ATOM 191 CB HIS A 15 -0.172 2.777 1.154 1.00 0.15 C ATOM 192 CG HIS A 15 -1.062 1.861 0.355 1.00 0.13 C ATOM 193 ND1 HIS A 15 -1.023 1.723 -1.017 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.099 1.098 0.776 1.00 0.13 C ATOM 195 CE1 HIS A 15 -2.024 0.895 -1.372 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.709 0.490 -0.317 1.00 0.14 N ATOM 0 H HIS A 15 1.910 1.743 -0.622 1.00 0.14 H new ATOM 0 HA HIS A 15 1.765 3.034 2.010 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.590 2.869 2.156 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.209 3.768 0.701 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.357 2.168 -1.648 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.406 0.979 1.805 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.239 0.600 -2.388 1.00 0.14 H new ATOM 204 N TRP A 16 1.156 0.802 3.095 1.00 0.27 N ATOM 205 CA TRP A 16 1.284 -0.467 3.784 1.00 0.36 C ATOM 206 C TRP A 16 0.052 -1.329 3.557 1.00 0.25 C ATOM 207 O TRP A 16 -1.052 -0.823 3.339 1.00 0.21 O ATOM 208 CB TRP A 16 1.487 -0.220 5.278 1.00 0.54 C ATOM 209 CG TRP A 16 2.641 0.693 5.566 1.00 1.00 C ATOM 210 CD1 TRP A 16 3.946 0.330 5.713 1.00 1.48 C ATOM 211 CD2 TRP A 16 2.600 2.120 5.735 1.00 1.43 C ATOM 212 NE1 TRP A 16 4.719 1.433 5.964 1.00 1.93 N ATOM 213 CE2 TRP A 16 3.919 2.544 5.982 1.00 1.88 C ATOM 214 CE3 TRP A 16 1.581 3.078 5.700 1.00 1.77 C ATOM 215 CZ2 TRP A 16 4.243 3.883 6.193 1.00 2.39 C ATOM 216 CZ3 TRP A 16 1.907 4.403 5.910 1.00 2.34 C ATOM 217 CH2 TRP A 16 3.227 4.795 6.153 1.00 2.56 C ATOM 0 H TRP A 16 0.840 1.567 3.691 1.00 0.27 H new ATOM 0 HA TRP A 16 2.148 -0.998 3.385 1.00 0.36 H new ATOM 0 HB2 TRP A 16 0.577 0.209 5.697 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.650 -1.174 5.780 1.00 0.54 H new ATOM 0 HD1 TRP A 16 4.318 -0.682 5.642 1.00 1.48 H new ATOM 0 HE1 TRP A 16 5.728 1.427 6.113 1.00 1.93 H new ATOM 0 HE3 TRP A 16 0.558 2.786 5.512 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 5.262 4.189 6.381 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 1.128 5.151 5.886 1.00 2.34 H new ATOM 0 HH2 TRP A 16 3.448 5.840 6.312 1.00 2.56 H new ATOM 228 N ALA A 17 0.274 -2.636 3.612 1.00 0.32 N ATOM 229 CA ALA A 17 -0.733 -3.644 3.296 1.00 0.43 C ATOM 230 C ALA A 17 -2.025 -3.498 4.100 1.00 0.43 C ATOM 231 O ALA A 17 -3.078 -3.959 3.661 1.00 0.59 O ATOM 232 CB ALA A 17 -0.138 -5.022 3.518 1.00 0.56 C ATOM 0 H ALA A 17 1.174 -3.033 3.882 1.00 0.32 H new ATOM 0 HA ALA A 17 -1.011 -3.501 2.252 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -0.883 -5.782 3.284 1.00 0.56 H new ATOM 0 HB2 ALA A 17 0.729 -5.153 2.870 1.00 0.56 H new ATOM 0 HB3 ALA A 17 0.169 -5.122 4.559 1.00 0.56 H new ATOM 238 N SER A 18 -1.953 -2.873 5.265 1.00 0.41 N ATOM 239 CA SER A 18 -3.128 -2.719 6.114 1.00 0.54 C ATOM 240 C SER A 18 -3.731 -1.322 5.971 1.00 0.47 C ATOM 241 O SER A 18 -4.514 -0.886 6.813 1.00 0.59 O ATOM 242 CB SER A 18 -2.758 -2.984 7.576 1.00 0.72 C ATOM 243 OG SER A 18 -2.121 -4.246 7.719 1.00 1.47 O ATOM 0 H SER A 18 -1.098 -2.465 5.644 1.00 0.41 H new ATOM 0 HA SER A 18 -3.875 -3.446 5.795 1.00 0.54 H new ATOM 0 HB2 SER A 18 -2.097 -2.196 7.936 1.00 0.72 H new ATOM 0 HB3 SER A 18 -3.656 -2.954 8.193 1.00 0.72 H new ATOM 0 HG SER A 18 -1.893 -4.392 8.661 1.00 1.47 H new ATOM 249 N GLN A 19 -3.359 -0.620 4.906 1.00 0.35 N ATOM 250 CA GLN A 19 -3.848 0.734 4.677 1.00 0.32 C ATOM 251 C GLN A 19 -4.334 0.918 3.246 1.00 0.25 C ATOM 252 O GLN A 19 -4.297 2.029 2.714 1.00 0.29 O ATOM 253 CB GLN A 19 -2.750 1.756 4.986 1.00 0.38 C ATOM 254 CG GLN A 19 -2.405 1.849 6.464 1.00 0.53 C ATOM 255 CD GLN A 19 -3.553 2.385 7.305 1.00 1.46 C ATOM 256 OE1 GLN A 19 -4.367 3.256 6.725 1.00 2.15 O flip ATOM 257 NE2 GLN A 19 -3.704 2.027 8.473 1.00 2.28 N flip ATOM 0 H GLN A 19 -2.721 -0.966 4.189 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.693 0.896 5.347 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.852 1.492 4.428 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -3.068 2.737 4.633 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -2.123 0.861 6.829 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.536 2.495 6.590 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -3.059 1.355 8.888 1.00 2.28 H new ATOM 0 HE22 GLN A 19 -4.474 2.403 9.026 1.00 2.28 H new ATOM 266 N CYS A 20 -4.783 -0.167 2.622 1.00 0.28 N ATOM 267 CA CYS A 20 -5.305 -0.101 1.264 1.00 0.34 C ATOM 268 C CYS A 20 -6.570 0.753 1.221 1.00 0.49 C ATOM 269 O CYS A 20 -7.526 0.480 1.952 1.00 0.56 O ATOM 270 CB CYS A 20 -5.620 -1.506 0.743 1.00 0.49 C ATOM 271 SG CYS A 20 -4.183 -2.587 0.575 1.00 0.34 S ATOM 0 H CYS A 20 -4.795 -1.100 3.035 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.544 0.353 0.629 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.335 -1.977 1.417 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.107 -1.418 -0.228 1.00 0.49 H new ATOM 0 HG CYS A 20 -3.589 -2.346 -0.556 1.00 0.34 H new