USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 113 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 Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -144:sc= -0.204 (180deg=-0.883) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 36:sc= 0.00762 USER MOD Single : A 20 LYS NZ :NH3+ -158:sc= 0.683 (180deg=0.396) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00394 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -7.077 -3.901 -0.464 1.00 0.63 N ATOM 88 CA VAL A 8 -7.305 -5.336 -0.314 1.00 0.60 C ATOM 89 C VAL A 8 -6.104 -6.058 0.293 1.00 0.39 C ATOM 90 O VAL A 8 -5.098 -5.438 0.657 1.00 0.36 O ATOM 91 CB VAL A 8 -7.664 -5.987 -1.663 1.00 0.85 C ATOM 92 CG1 VAL A 8 -8.919 -5.362 -2.242 1.00 1.46 C ATOM 93 CG2 VAL A 8 -6.512 -5.874 -2.650 1.00 1.26 C ATOM 0 HA VAL A 8 -8.145 -5.439 0.374 1.00 0.60 H new ATOM 0 HB VAL A 8 -7.854 -7.045 -1.483 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -9.155 -5.836 -3.195 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -9.749 -5.505 -1.550 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.756 -4.296 -2.398 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -6.794 -6.342 -3.593 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -6.281 -4.823 -2.821 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -5.634 -6.376 -2.244 1.00 1.26 H new ATOM 103 N ALA A 9 -6.214 -7.380 0.373 1.00 0.42 N ATOM 104 CA ALA A 9 -5.202 -8.192 1.025 1.00 0.42 C ATOM 105 C ALA A 9 -3.881 -8.139 0.286 1.00 0.38 C ATOM 106 O ALA A 9 -3.820 -8.344 -0.926 1.00 0.84 O ATOM 107 CB ALA A 9 -5.680 -9.630 1.173 1.00 0.66 C ATOM 0 H ALA A 9 -6.998 -7.910 -0.008 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.038 -7.777 2.020 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -4.907 -10.222 1.664 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -6.589 -9.651 1.774 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -5.886 -10.048 0.188 1.00 0.66 H new ATOM 113 N GLY A 10 -2.832 -7.850 1.035 1.00 0.32 N ATOM 114 CA GLY A 10 -1.514 -7.737 0.460 1.00 0.28 C ATOM 115 C GLY A 10 -1.154 -6.303 0.165 1.00 0.22 C ATOM 116 O GLY A 10 -0.119 -6.037 -0.438 1.00 0.32 O ATOM 0 H GLY A 10 -2.872 -7.690 2.042 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -0.781 -8.162 1.145 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.467 -8.320 -0.460 1.00 0.28 H new ATOM 120 N TYR A 11 -2.012 -5.375 0.580 1.00 0.14 N ATOM 121 CA TYR A 11 -1.752 -3.967 0.348 1.00 0.14 C ATOM 122 C TYR A 11 -1.699 -3.164 1.628 1.00 0.21 C ATOM 123 O TYR A 11 -2.484 -3.374 2.552 1.00 0.35 O ATOM 124 CB TYR A 11 -2.789 -3.390 -0.594 1.00 0.20 C ATOM 125 CG TYR A 11 -2.604 -3.908 -1.990 1.00 0.22 C ATOM 126 CD1 TYR A 11 -3.229 -5.071 -2.396 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.844 -3.209 -2.909 1.00 0.22 C ATOM 128 CE1 TYR A 11 -3.103 -5.531 -3.685 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.701 -3.656 -4.200 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.188 -4.903 -4.540 1.00 0.38 C ATOM 131 OH TYR A 11 -2.204 -5.277 -5.883 1.00 0.49 O ATOM 0 H TYR A 11 -2.883 -5.574 1.073 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.765 -3.897 -0.110 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.788 -3.644 -0.239 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.718 -2.302 -0.595 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -3.826 -5.628 -1.689 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -1.354 -2.295 -2.607 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -3.699 -6.362 -4.033 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -1.213 -3.039 -4.941 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.523 -4.769 -6.372 1.00 0.49 H new ATOM 141 N MET A 12 -0.753 -2.246 1.663 1.00 0.28 N ATOM 142 CA MET A 12 -0.599 -1.324 2.765 1.00 0.40 C ATOM 143 C MET A 12 -0.509 0.079 2.213 1.00 0.34 C ATOM 144 O MET A 12 0.082 0.294 1.153 1.00 0.41 O ATOM 145 CB MET A 12 0.668 -1.632 3.565 1.00 0.57 C ATOM 146 CG MET A 12 0.647 -2.971 4.271 1.00 1.09 C ATOM 147 SD MET A 12 -0.633 -3.066 5.536 1.00 2.12 S ATOM 148 CE MET A 12 -0.107 -1.748 6.634 1.00 2.36 C ATOM 0 H MET A 12 -0.065 -2.120 0.920 1.00 0.28 H new ATOM 0 HA MET A 12 -1.457 -1.422 3.430 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.525 -1.602 2.892 1.00 0.57 H new ATOM 0 HB3 MET A 12 0.817 -0.846 4.305 1.00 0.57 H new ATOM 0 HG2 MET A 12 0.488 -3.762 3.538 1.00 1.09 H new ATOM 0 HG3 MET A 12 1.620 -3.152 4.729 1.00 1.09 H new ATOM 0 HE1 MET A 12 -0.309 -2.032 7.667 1.00 2.36 H new ATOM 0 HE2 MET A 12 0.962 -1.574 6.508 1.00 2.36 H new ATOM 0 HE3 MET A 12 -0.653 -0.836 6.395 1.00 2.36 H new ATOM 158 N ARG A 13 -1.093 1.027 2.917 1.00 0.39 N ATOM 159 CA ARG A 13 -1.063 2.406 2.477 1.00 0.33 C ATOM 160 C ARG A 13 0.051 3.151 3.188 1.00 0.26 C ATOM 161 O ARG A 13 0.279 2.961 4.382 1.00 0.34 O ATOM 162 CB ARG A 13 -2.409 3.096 2.716 1.00 0.41 C ATOM 163 CG ARG A 13 -3.602 2.326 2.165 1.00 0.56 C ATOM 164 CD ARG A 13 -4.239 1.455 3.235 1.00 0.78 C ATOM 165 NE ARG A 13 -4.797 2.258 4.322 1.00 1.46 N ATOM 166 CZ ARG A 13 -4.932 1.831 5.577 1.00 2.35 C ATOM 167 NH1 ARG A 13 -4.567 0.603 5.908 1.00 2.82 N ATOM 168 NH2 ARG A 13 -5.449 2.629 6.504 1.00 3.00 N ATOM 0 H ARG A 13 -1.592 0.869 3.792 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.872 2.418 1.404 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.546 3.242 3.787 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -2.385 4.086 2.260 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -4.341 3.026 1.776 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -3.281 1.704 1.330 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -5.027 0.848 2.789 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -3.494 0.767 3.635 1.00 0.78 H new ATOM 0 HE ARG A 13 -5.103 3.207 4.106 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -4.180 -0.022 5.201 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -4.673 0.281 6.870 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -5.745 3.573 6.257 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -5.550 2.298 7.463 1.00 3.00 H new ATOM 182 N THR A 14 0.751 3.982 2.440 1.00 0.20 N ATOM 183 CA THR A 14 1.846 4.775 2.969 1.00 0.24 C ATOM 184 C THR A 14 1.302 5.995 3.718 1.00 0.20 C ATOM 185 O THR A 14 0.087 6.117 3.883 1.00 0.20 O ATOM 186 CB THR A 14 2.761 5.222 1.813 1.00 0.34 C ATOM 187 OG1 THR A 14 2.006 5.969 0.847 1.00 0.39 O ATOM 188 CG2 THR A 14 3.410 4.015 1.147 1.00 0.50 C ATOM 0 H THR A 14 0.577 4.127 1.446 1.00 0.20 H new ATOM 0 HA THR A 14 2.423 4.170 3.669 1.00 0.24 H new ATOM 0 HB THR A 14 3.547 5.858 2.220 1.00 0.34 H new ATOM 0 HG1 THR A 14 2.596 6.250 0.117 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.053 4.350 0.333 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.007 3.472 1.880 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.636 3.358 0.751 1.00 0.50 H new ATOM 196 N PRO A 15 2.172 6.902 4.213 1.00 0.30 N ATOM 197 CA PRO A 15 1.728 8.163 4.832 1.00 0.35 C ATOM 198 C PRO A 15 0.838 8.999 3.909 1.00 0.32 C ATOM 199 O PRO A 15 0.154 9.916 4.357 1.00 0.44 O ATOM 200 CB PRO A 15 3.038 8.905 5.108 1.00 0.50 C ATOM 201 CG PRO A 15 4.057 7.833 5.240 1.00 0.79 C ATOM 202 CD PRO A 15 3.642 6.757 4.275 1.00 0.44 C ATOM 0 HA PRO A 15 1.122 7.979 5.719 1.00 0.35 H new ATOM 0 HB2 PRO A 15 3.285 9.588 4.296 1.00 0.50 H new ATOM 0 HB3 PRO A 15 2.971 9.502 6.017 1.00 0.50 H new ATOM 0 HG2 PRO A 15 5.053 8.208 5.004 1.00 0.79 H new ATOM 0 HG3 PRO A 15 4.094 7.451 6.260 1.00 0.79 H new ATOM 0 HD2 PRO A 15 4.101 6.896 3.296 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.934 5.767 4.627 1.00 0.44 H new ATOM 210 N ASP A 16 0.847 8.678 2.621 1.00 0.30 N ATOM 211 CA ASP A 16 0.045 9.408 1.643 1.00 0.39 C ATOM 212 C ASP A 16 -1.217 8.620 1.280 1.00 0.38 C ATOM 213 O ASP A 16 -1.984 9.018 0.408 1.00 0.58 O ATOM 214 CB ASP A 16 0.872 9.690 0.384 1.00 0.55 C ATOM 215 CG ASP A 16 0.253 10.759 -0.496 1.00 1.26 C ATOM 216 OD1 ASP A 16 0.078 11.904 -0.025 1.00 1.82 O ATOM 217 OD2 ASP A 16 -0.075 10.455 -1.663 1.00 1.95 O ATOM 0 H ASP A 16 1.401 7.917 2.228 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.257 10.356 2.087 1.00 0.39 H new ATOM 0 HB2 ASP A 16 1.875 10.001 0.675 1.00 0.55 H new ATOM 0 HB3 ASP A 16 0.978 8.769 -0.190 1.00 0.55 H new ATOM 222 N GLY A 17 -1.421 7.495 1.957 1.00 0.28 N ATOM 223 CA GLY A 17 -2.608 6.686 1.731 1.00 0.35 C ATOM 224 C GLY A 17 -2.568 5.927 0.416 1.00 0.27 C ATOM 225 O GLY A 17 -3.610 5.576 -0.134 1.00 0.38 O ATOM 0 H GLY A 17 -0.783 7.126 2.662 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.718 5.976 2.551 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.488 7.329 1.746 1.00 0.35 H new ATOM 229 N ARG A 18 -1.369 5.676 -0.088 1.00 0.20 N ATOM 230 CA ARG A 18 -1.196 4.918 -1.323 1.00 0.23 C ATOM 231 C ARG A 18 -1.031 3.441 -0.997 1.00 0.24 C ATOM 232 O ARG A 18 -0.063 3.060 -0.338 1.00 0.33 O ATOM 233 CB ARG A 18 0.037 5.417 -2.078 1.00 0.37 C ATOM 234 CG ARG A 18 -0.024 6.894 -2.432 1.00 0.93 C ATOM 235 CD ARG A 18 1.237 7.359 -3.133 1.00 1.57 C ATOM 236 NE ARG A 18 1.283 8.814 -3.231 1.00 2.09 N ATOM 237 CZ ARG A 18 2.164 9.491 -3.956 1.00 3.01 C ATOM 238 NH1 ARG A 18 3.087 8.845 -4.662 1.00 3.52 N ATOM 239 NH2 ARG A 18 2.116 10.817 -3.976 1.00 3.79 N ATOM 0 H ARG A 18 -0.497 5.987 0.340 1.00 0.20 H new ATOM 0 HA ARG A 18 -2.077 5.056 -1.950 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.924 5.234 -1.471 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.152 4.837 -2.994 1.00 0.37 H new ATOM 0 HG2 ARG A 18 -0.885 7.078 -3.074 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -0.172 7.479 -1.524 1.00 0.93 H new ATOM 0 HD2 ARG A 18 2.111 7.001 -2.589 1.00 1.57 H new ATOM 0 HD3 ARG A 18 1.282 6.923 -4.131 1.00 1.57 H new ATOM 0 HE ARG A 18 0.590 9.347 -2.706 1.00 2.09 H new ATOM 0 HH11 ARG A 18 3.119 7.826 -4.647 1.00 3.52 H new ATOM 0 HH12 ARG A 18 3.763 9.369 -5.218 1.00 3.52 H new ATOM 0 HH21 ARG A 18 1.405 11.310 -3.436 1.00 3.79 H new ATOM 0 HH22 ARG A 18 2.790 11.343 -4.531 1.00 3.79 H new ATOM 253 N CYS A 19 -1.968 2.609 -1.441 1.00 0.31 N ATOM 254 CA CYS A 19 -1.895 1.189 -1.142 1.00 0.36 C ATOM 255 C CYS A 19 -1.087 0.445 -2.186 1.00 0.36 C ATOM 256 O CYS A 19 -1.549 0.156 -3.293 1.00 0.58 O ATOM 257 CB CYS A 19 -3.280 0.563 -0.958 1.00 0.50 C ATOM 258 SG CYS A 19 -4.356 0.585 -2.425 1.00 0.70 S ATOM 0 H CYS A 19 -2.773 2.890 -2.000 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.376 1.094 -0.188 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.152 -0.472 -0.640 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -3.790 1.085 -0.148 1.00 0.50 H new ATOM 0 HG CYS A 19 -3.636 0.410 -3.494 1.00 0.70 H new ATOM 263 N LYS A 20 0.141 0.182 -1.812 1.00 0.32 N ATOM 264 CA LYS A 20 1.035 -0.662 -2.571 1.00 0.37 C ATOM 265 C LYS A 20 1.195 -1.970 -1.792 1.00 0.28 C ATOM 266 O LYS A 20 0.637 -2.081 -0.700 1.00 0.33 O ATOM 267 CB LYS A 20 2.378 0.071 -2.788 1.00 0.57 C ATOM 268 CG LYS A 20 2.971 0.684 -1.525 1.00 0.95 C ATOM 269 CD LYS A 20 3.699 -0.346 -0.683 1.00 1.22 C ATOM 270 CE LYS A 20 3.906 0.128 0.739 1.00 1.60 C ATOM 271 NZ LYS A 20 4.543 -0.933 1.564 1.00 2.50 N ATOM 0 H LYS A 20 0.556 0.554 -0.958 1.00 0.32 H new ATOM 0 HA LYS A 20 0.642 -0.888 -3.562 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.098 -0.631 -3.209 1.00 0.57 H new ATOM 0 HB3 LYS A 20 2.233 0.859 -3.526 1.00 0.57 H new ATOM 0 HG2 LYS A 20 3.661 1.482 -1.799 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.176 1.139 -0.934 1.00 0.95 H new ATOM 0 HD2 LYS A 20 3.130 -1.276 -0.676 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.666 -0.567 -1.136 1.00 1.22 H new ATOM 0 HE2 LYS A 20 4.531 1.021 0.742 1.00 1.60 H new ATOM 0 HE3 LYS A 20 2.948 0.408 1.176 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 4.344 -0.757 2.570 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 4.160 -1.861 1.293 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 5.571 -0.924 1.407 1.00 2.50 H new ATOM 285 N PRO A 21 1.905 -2.980 -2.332 1.00 0.28 N ATOM 286 CA PRO A 21 2.143 -4.256 -1.643 1.00 0.33 C ATOM 287 C PRO A 21 2.505 -4.088 -0.165 1.00 0.37 C ATOM 288 O PRO A 21 3.044 -3.061 0.246 1.00 0.50 O ATOM 289 CB PRO A 21 3.336 -4.862 -2.396 1.00 0.54 C ATOM 290 CG PRO A 21 3.706 -3.883 -3.466 1.00 0.60 C ATOM 291 CD PRO A 21 2.512 -2.992 -3.662 1.00 0.37 C ATOM 0 HA PRO A 21 1.244 -4.872 -1.649 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.174 -5.033 -1.721 1.00 0.54 H new ATOM 0 HB3 PRO A 21 3.072 -5.827 -2.828 1.00 0.54 H new ATOM 0 HG2 PRO A 21 4.580 -3.301 -3.174 1.00 0.60 H new ATOM 0 HG3 PRO A 21 3.961 -4.399 -4.392 1.00 0.60 H new ATOM 0 HD2 PRO A 21 2.801 -1.992 -3.985 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.830 -3.387 -4.416 1.00 0.37 H new ATOM 299 N THR A 22 2.197 -5.098 0.636 1.00 0.39 N ATOM 300 CA THR A 22 2.591 -5.106 2.039 1.00 0.50 C ATOM 301 C THR A 22 4.108 -4.980 2.162 1.00 0.71 C ATOM 302 O THR A 22 4.627 -4.300 3.047 1.00 0.94 O ATOM 303 CB THR A 22 2.116 -6.395 2.743 1.00 0.59 C ATOM 304 OG1 THR A 22 2.337 -7.527 1.888 1.00 1.00 O ATOM 305 CG2 THR A 22 0.643 -6.317 3.114 1.00 0.67 C ATOM 0 H THR A 22 1.676 -5.923 0.339 1.00 0.39 H new ATOM 0 HA THR A 22 2.117 -4.253 2.525 1.00 0.50 H new ATOM 0 HB THR A 22 2.692 -6.506 3.661 1.00 0.59 H new ATOM 0 HG1 THR A 22 2.035 -8.342 2.340 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.343 -7.241 3.608 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.482 -5.476 3.789 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.047 -6.178 2.212 1.00 0.67 H new