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 -176:sc= -2.25 USER MOD Set 1.2: A 10 CYS SG : rot -70:sc= 1.42 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -5.01! C(o=-5.6!,f=-6.9!) USER MOD Set 1.4: A 20 CYS SG : rot -78:sc= 0.274 USER MOD Single : A 13 MET CE :methyl -159:sc= -0.102 (180deg=-0.567) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.108 K(o=-0.11,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 2.893 -2.721 -1.167 1.00 0.27 N ATOM 86 CA CYS A 7 1.651 -3.234 -0.630 1.00 0.20 C ATOM 87 C CYS A 7 1.262 -4.524 -1.338 1.00 0.16 C ATOM 88 O CYS A 7 0.643 -4.496 -2.401 1.00 0.18 O ATOM 89 CB CYS A 7 0.558 -2.191 -0.815 1.00 0.19 C ATOM 90 SG CYS A 7 -0.795 -2.327 0.364 1.00 0.25 S ATOM 0 HA CYS A 7 1.779 -3.447 0.431 1.00 0.20 H new ATOM 0 HB2 CYS A 7 1.000 -1.198 -0.731 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.156 -2.277 -1.825 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.712 -1.452 0.075 1.00 0.25 H new ATOM 95 N PHE A 8 1.585 -5.650 -0.723 1.00 0.17 N ATOM 96 CA PHE A 8 1.344 -6.953 -1.334 1.00 0.19 C ATOM 97 C PHE A 8 -0.132 -7.350 -1.279 1.00 0.20 C ATOM 98 O PHE A 8 -0.530 -8.358 -1.860 1.00 0.32 O ATOM 99 CB PHE A 8 2.212 -8.023 -0.660 1.00 0.23 C ATOM 100 CG PHE A 8 2.135 -8.032 0.846 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.060 -8.613 1.502 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.150 -7.469 1.606 1.00 0.36 C ATOM 103 CE1 PHE A 8 0.996 -8.627 2.881 1.00 0.42 C ATOM 104 CE2 PHE A 8 3.091 -7.482 2.986 1.00 0.45 C ATOM 105 CZ PHE A 8 2.014 -8.064 3.624 1.00 0.47 C ATOM 0 H PHE A 8 2.016 -5.691 0.201 1.00 0.17 H new ATOM 0 HA PHE A 8 1.619 -6.877 -2.386 1.00 0.19 H new ATOM 0 HB2 PHE A 8 1.913 -9.003 -1.032 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.250 -7.872 -0.957 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.263 -9.060 0.927 1.00 0.33 H new ATOM 0 HD2 PHE A 8 3.997 -7.015 1.113 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.150 -9.078 3.378 1.00 0.42 H new ATOM 0 HE2 PHE A 8 3.887 -7.037 3.565 1.00 0.45 H new ATOM 0 HZ PHE A 8 1.968 -8.079 4.703 1.00 0.47 H new ATOM 115 N ARG A 9 -0.944 -6.555 -0.593 1.00 0.18 N ATOM 116 CA ARG A 9 -2.363 -6.868 -0.452 1.00 0.23 C ATOM 117 C ARG A 9 -3.165 -6.384 -1.652 1.00 0.32 C ATOM 118 O ARG A 9 -4.145 -7.014 -2.042 1.00 0.83 O ATOM 119 CB ARG A 9 -2.928 -6.271 0.837 1.00 0.33 C ATOM 120 CG ARG A 9 -2.553 -7.055 2.085 1.00 0.58 C ATOM 121 CD ARG A 9 -3.211 -8.425 2.106 1.00 1.27 C ATOM 122 NE ARG A 9 -4.670 -8.322 2.145 1.00 1.70 N ATOM 123 CZ ARG A 9 -5.498 -9.278 1.731 1.00 2.64 C ATOM 124 NH1 ARG A 9 -5.018 -10.419 1.251 1.00 3.38 N ATOM 125 NH2 ARG A 9 -6.810 -9.094 1.811 1.00 3.24 N ATOM 0 H ARG A 9 -0.649 -5.696 -0.129 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.452 -7.953 -0.403 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.571 -5.246 0.940 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -4.014 -6.224 0.760 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -1.470 -7.170 2.131 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.851 -6.494 2.971 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -2.909 -8.988 1.223 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -2.862 -8.984 2.974 1.00 1.27 H new ATOM 0 HE ARG A 9 -5.078 -7.463 2.513 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -4.010 -10.566 1.198 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -5.657 -11.148 0.935 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -7.181 -8.222 2.189 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -7.448 -9.825 1.495 1.00 3.24 H new ATOM 139 N CYS A 10 -2.752 -5.268 -2.237 1.00 0.20 N ATOM 140 CA CYS A 10 -3.442 -4.747 -3.409 1.00 0.17 C ATOM 141 C CYS A 10 -2.536 -4.782 -4.635 1.00 0.16 C ATOM 142 O CYS A 10 -3.008 -4.761 -5.772 1.00 0.23 O ATOM 143 CB CYS A 10 -3.936 -3.321 -3.150 1.00 0.21 C ATOM 144 SG CYS A 10 -2.620 -2.126 -2.819 1.00 0.16 S ATOM 0 H CYS A 10 -1.955 -4.713 -1.925 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.304 -5.384 -3.606 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.507 -2.984 -4.015 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.620 -3.335 -2.302 1.00 0.21 H new ATOM 0 HG CYS A 10 -2.089 -2.376 -1.659 1.00 0.16 H new ATOM 149 N GLY A 11 -1.233 -4.854 -4.400 1.00 0.14 N ATOM 150 CA GLY A 11 -0.279 -4.843 -5.490 1.00 0.19 C ATOM 151 C GLY A 11 0.217 -3.445 -5.798 1.00 0.19 C ATOM 152 O GLY A 11 1.019 -3.252 -6.711 1.00 0.25 O ATOM 0 H GLY A 11 -0.819 -4.920 -3.470 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.568 -5.480 -5.236 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.742 -5.268 -6.381 1.00 0.19 H new ATOM 156 N GLY A 12 -0.260 -2.470 -5.034 1.00 0.16 N ATOM 157 CA GLY A 12 0.140 -1.095 -5.250 1.00 0.17 C ATOM 158 C GLY A 12 1.419 -0.749 -4.520 1.00 0.16 C ATOM 159 O GLY A 12 2.016 -1.600 -3.858 1.00 0.38 O ATOM 0 H GLY A 12 -0.918 -2.609 -4.267 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.275 -0.921 -6.318 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.657 -0.430 -4.917 1.00 0.17 H new ATOM 163 N MET A 13 1.839 0.497 -4.633 1.00 0.18 N ATOM 164 CA MET A 13 3.056 0.953 -3.986 1.00 0.20 C ATOM 165 C MET A 13 2.805 2.271 -3.272 1.00 0.22 C ATOM 166 O MET A 13 1.899 3.019 -3.637 1.00 0.42 O ATOM 167 CB MET A 13 4.191 1.113 -5.007 1.00 0.32 C ATOM 168 CG MET A 13 4.003 2.271 -5.982 1.00 1.26 C ATOM 169 SD MET A 13 5.444 2.536 -7.035 1.00 1.77 S ATOM 170 CE MET A 13 6.651 3.096 -5.834 1.00 2.87 C ATOM 0 H MET A 13 1.353 1.215 -5.170 1.00 0.18 H new ATOM 0 HA MET A 13 3.357 0.203 -3.255 1.00 0.20 H new ATOM 0 HB2 MET A 13 5.129 1.255 -4.470 1.00 0.32 H new ATOM 0 HB3 MET A 13 4.286 0.187 -5.575 1.00 0.32 H new ATOM 0 HG2 MET A 13 3.132 2.076 -6.608 1.00 1.26 H new ATOM 0 HG3 MET A 13 3.795 3.182 -5.421 1.00 1.26 H new ATOM 0 HE1 MET A 13 7.445 3.643 -6.343 1.00 2.87 H new ATOM 0 HE2 MET A 13 6.167 3.751 -5.109 1.00 2.87 H new ATOM 0 HE3 MET A 13 7.077 2.236 -5.318 1.00 2.87 H new ATOM 180 N GLY A 14 3.586 2.538 -2.239 1.00 0.17 N ATOM 181 CA GLY A 14 3.459 3.792 -1.528 1.00 0.21 C ATOM 182 C GLY A 14 2.820 3.610 -0.172 1.00 0.19 C ATOM 183 O GLY A 14 3.073 4.382 0.751 1.00 0.34 O ATOM 0 H GLY A 14 4.305 1.910 -1.880 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.444 4.242 -1.407 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.862 4.486 -2.120 1.00 0.21 H new ATOM 187 N HIS A 15 1.997 2.581 -0.050 1.00 0.14 N ATOM 188 CA HIS A 15 1.336 2.288 1.208 1.00 0.16 C ATOM 189 C HIS A 15 1.516 0.824 1.556 1.00 0.20 C ATOM 190 O HIS A 15 1.972 0.033 0.731 1.00 0.22 O ATOM 191 CB HIS A 15 -0.154 2.666 1.162 1.00 0.15 C ATOM 192 CG HIS A 15 -1.044 1.791 0.315 1.00 0.13 C ATOM 193 ND1 HIS A 15 -0.939 1.643 -1.052 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.143 1.090 0.680 1.00 0.13 C ATOM 195 CE1 HIS A 15 -1.968 0.874 -1.460 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.732 0.512 -0.443 1.00 0.14 N ATOM 0 H HIS A 15 1.772 1.936 -0.807 1.00 0.14 H new ATOM 0 HA HIS A 15 1.797 2.894 1.988 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.539 2.659 2.182 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.235 3.690 0.797 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.214 2.043 -1.647 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.509 0.993 1.691 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.146 0.590 -2.487 1.00 0.14 H new ATOM 204 N TRP A 16 1.168 0.476 2.778 1.00 0.27 N ATOM 205 CA TRP A 16 1.381 -0.869 3.271 1.00 0.36 C ATOM 206 C TRP A 16 0.101 -1.682 3.311 1.00 0.25 C ATOM 207 O TRP A 16 -1.004 -1.140 3.250 1.00 0.21 O ATOM 208 CB TRP A 16 2.052 -0.833 4.639 1.00 0.54 C ATOM 209 CG TRP A 16 3.534 -0.697 4.514 1.00 1.00 C ATOM 210 CD1 TRP A 16 4.260 0.454 4.550 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.470 -1.759 4.294 1.00 1.43 C ATOM 212 NE1 TRP A 16 5.589 0.177 4.371 1.00 1.93 N ATOM 213 CE2 TRP A 16 5.747 -1.176 4.216 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.354 -3.147 4.161 1.00 1.77 C ATOM 215 CZ2 TRP A 16 6.899 -1.932 4.007 1.00 2.39 C ATOM 216 CZ3 TRP A 16 5.496 -3.893 3.954 1.00 2.34 C ATOM 217 CH2 TRP A 16 6.753 -3.285 3.880 1.00 2.56 C ATOM 0 H TRP A 16 0.735 1.109 3.450 1.00 0.27 H new ATOM 0 HA TRP A 16 2.045 -1.371 2.567 1.00 0.36 H new ATOM 0 HB2 TRP A 16 1.656 0.001 5.219 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.813 -1.744 5.187 1.00 0.54 H new ATOM 0 HD1 TRP A 16 3.848 1.441 4.698 1.00 1.48 H new ATOM 0 HE1 TRP A 16 6.341 0.866 4.355 1.00 1.93 H new ATOM 0 HE3 TRP A 16 3.388 -3.626 4.219 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 7.871 -1.466 3.948 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 5.418 -4.965 3.847 1.00 2.34 H new ATOM 0 HH2 TRP A 16 7.628 -3.898 3.719 1.00 2.56 H new ATOM 228 N ALA A 17 0.299 -2.993 3.428 1.00 0.32 N ATOM 229 CA ALA A 17 -0.745 -4.005 3.295 1.00 0.43 C ATOM 230 C ALA A 17 -2.085 -3.627 3.925 1.00 0.43 C ATOM 231 O ALA A 17 -3.127 -3.762 3.288 1.00 0.59 O ATOM 232 CB ALA A 17 -0.238 -5.302 3.897 1.00 0.56 C ATOM 0 H ALA A 17 1.217 -3.392 3.624 1.00 0.32 H new ATOM 0 HA ALA A 17 -0.949 -4.106 2.229 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -1.006 -6.070 3.806 1.00 0.56 H new ATOM 0 HB2 ALA A 17 0.660 -5.622 3.368 1.00 0.56 H new ATOM 0 HB3 ALA A 17 -0.003 -5.147 4.950 1.00 0.56 H new ATOM 238 N SER A 18 -2.065 -3.155 5.159 1.00 0.41 N ATOM 239 CA SER A 18 -3.302 -2.944 5.897 1.00 0.54 C ATOM 240 C SER A 18 -3.751 -1.486 5.857 1.00 0.47 C ATOM 241 O SER A 18 -4.487 -1.039 6.735 1.00 0.59 O ATOM 242 CB SER A 18 -3.116 -3.398 7.343 1.00 0.72 C ATOM 243 OG SER A 18 -2.556 -4.702 7.394 1.00 1.47 O ATOM 0 H SER A 18 -1.216 -2.912 5.669 1.00 0.41 H new ATOM 0 HA SER A 18 -4.083 -3.536 5.420 1.00 0.54 H new ATOM 0 HB2 SER A 18 -2.467 -2.698 7.868 1.00 0.72 H new ATOM 0 HB3 SER A 18 -4.077 -3.389 7.858 1.00 0.72 H new ATOM 0 HG SER A 18 -2.443 -4.973 8.329 1.00 1.47 H new ATOM 249 N GLN A 19 -3.317 -0.744 4.846 1.00 0.35 N ATOM 250 CA GLN A 19 -3.699 0.656 4.719 1.00 0.32 C ATOM 251 C GLN A 19 -4.207 0.972 3.316 1.00 0.25 C ATOM 252 O GLN A 19 -4.109 2.112 2.861 1.00 0.29 O ATOM 253 CB GLN A 19 -2.520 1.568 5.058 1.00 0.38 C ATOM 254 CG GLN A 19 -2.099 1.506 6.516 1.00 0.53 C ATOM 255 CD GLN A 19 -3.185 1.999 7.459 1.00 1.46 C ATOM 256 OE1 GLN A 19 -3.991 2.862 7.106 1.00 2.15 O ATOM 257 NE2 GLN A 19 -3.212 1.456 8.667 1.00 2.28 N ATOM 0 H GLN A 19 -2.704 -1.086 4.106 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.509 0.838 5.425 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.670 1.296 4.432 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -2.784 2.596 4.809 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -1.839 0.479 6.772 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.200 2.107 6.657 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -2.527 0.744 8.922 1.00 2.28 H new ATOM 0 HE22 GLN A 19 -3.918 1.750 9.343 1.00 2.28 H new ATOM 266 N CYS A 20 -4.742 -0.037 2.635 1.00 0.28 N ATOM 267 CA CYS A 20 -5.288 0.146 1.293 1.00 0.34 C ATOM 268 C CYS A 20 -6.432 1.167 1.307 1.00 0.49 C ATOM 269 O CYS A 20 -7.365 1.048 2.109 1.00 0.56 O ATOM 270 CB CYS A 20 -5.795 -1.190 0.746 1.00 0.49 C ATOM 271 SG CYS A 20 -4.504 -2.431 0.454 1.00 0.34 S ATOM 0 H CYS A 20 -4.809 -0.991 2.990 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.493 0.522 0.648 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.523 -1.601 1.446 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.322 -1.007 -0.190 1.00 0.49 H new ATOM 0 HG CYS A 20 -3.886 -2.161 -0.658 1.00 0.34 H new