USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=5 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 -157:sc= -0.198 (180deg=-0.889) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.889 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.427 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0623 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -6.781 -3.301 -0.462 1.00 0.63 N ATOM 88 CA VAL A 8 -6.934 -4.654 -0.973 1.00 0.60 C ATOM 89 C VAL A 8 -6.100 -5.622 -0.126 1.00 0.39 C ATOM 90 O VAL A 8 -5.099 -5.222 0.469 1.00 0.36 O ATOM 91 CB VAL A 8 -6.494 -4.743 -2.451 1.00 0.85 C ATOM 92 CG1 VAL A 8 -6.842 -6.097 -3.050 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.113 -3.616 -3.270 1.00 1.26 C ATOM 0 HA VAL A 8 -7.988 -4.926 -0.913 1.00 0.60 H new ATOM 0 HB VAL A 8 -5.410 -4.633 -2.481 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -6.520 -6.128 -4.091 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.336 -6.883 -2.490 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -7.920 -6.251 -2.999 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -6.789 -3.700 -4.307 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.200 -3.686 -3.223 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -6.794 -2.655 -2.866 1.00 1.26 H new ATOM 103 N ALA A 9 -6.533 -6.876 -0.055 1.00 0.42 N ATOM 104 CA ALA A 9 -5.839 -7.885 0.734 1.00 0.42 C ATOM 105 C ALA A 9 -4.390 -8.038 0.278 1.00 0.38 C ATOM 106 O ALA A 9 -4.121 -8.381 -0.872 1.00 0.84 O ATOM 107 CB ALA A 9 -6.566 -9.223 0.654 1.00 0.66 C ATOM 0 H ALA A 9 -7.365 -7.218 -0.537 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.834 -7.553 1.772 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -6.032 -9.963 1.250 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.580 -9.110 1.039 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.607 -9.553 -0.384 1.00 0.66 H new ATOM 113 N GLY A 10 -3.464 -7.768 1.187 1.00 0.32 N ATOM 114 CA GLY A 10 -2.059 -7.879 0.862 1.00 0.28 C ATOM 115 C GLY A 10 -1.456 -6.546 0.477 1.00 0.22 C ATOM 116 O GLY A 10 -0.374 -6.489 -0.110 1.00 0.32 O ATOM 0 H GLY A 10 -3.662 -7.474 2.143 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.521 -8.286 1.718 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.932 -8.584 0.041 1.00 0.28 H new ATOM 120 N TYR A 11 -2.160 -5.471 0.793 1.00 0.14 N ATOM 121 CA TYR A 11 -1.677 -4.141 0.484 1.00 0.14 C ATOM 122 C TYR A 11 -1.506 -3.291 1.729 1.00 0.21 C ATOM 123 O TYR A 11 -2.415 -3.164 2.553 1.00 0.35 O ATOM 124 CB TYR A 11 -2.600 -3.462 -0.520 1.00 0.20 C ATOM 125 CG TYR A 11 -2.459 -4.032 -1.909 1.00 0.22 C ATOM 126 CD1 TYR A 11 -3.174 -5.155 -2.282 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.639 -3.433 -2.850 1.00 0.22 C ATOM 128 CE1 TYR A 11 -3.078 -5.671 -3.553 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.529 -3.940 -4.127 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.147 -5.095 -4.456 1.00 0.38 C ATOM 131 OH TYR A 11 -2.153 -5.577 -5.759 1.00 0.49 O ATOM 0 H TYR A 11 -3.065 -5.496 1.262 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.689 -4.246 0.036 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.633 -3.569 -0.190 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.382 -2.394 -0.545 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -3.820 -5.636 -1.562 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -1.075 -2.553 -2.579 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -3.700 -6.500 -3.858 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -0.946 -3.412 -4.867 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.473 -5.106 -6.285 1.00 0.49 H new ATOM 141 N MET A 12 -0.325 -2.713 1.841 1.00 0.28 N ATOM 142 CA MET A 12 -0.011 -1.792 2.911 1.00 0.40 C ATOM 143 C MET A 12 -0.015 -0.399 2.329 1.00 0.34 C ATOM 144 O MET A 12 -0.003 -0.238 1.107 1.00 0.41 O ATOM 145 CB MET A 12 1.351 -2.104 3.538 1.00 0.57 C ATOM 146 CG MET A 12 2.525 -1.854 2.608 1.00 1.09 C ATOM 147 SD MET A 12 4.121 -2.164 3.391 1.00 2.12 S ATOM 148 CE MET A 12 4.065 -0.999 4.753 1.00 2.36 C ATOM 0 H MET A 12 0.444 -2.871 1.190 1.00 0.28 H new ATOM 0 HA MET A 12 -0.753 -1.883 3.704 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.475 -1.498 4.435 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.365 -3.147 3.853 1.00 0.57 H new ATOM 0 HG2 MET A 12 2.428 -2.491 1.729 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.492 -0.822 2.259 1.00 1.09 H new ATOM 0 HE1 MET A 12 5.080 -0.767 5.075 1.00 2.36 H new ATOM 0 HE2 MET A 12 3.569 -0.084 4.429 1.00 2.36 H new ATOM 0 HE3 MET A 12 3.512 -1.437 5.584 1.00 2.36 H new ATOM 158 N ARG A 13 -0.032 0.606 3.171 1.00 0.39 N ATOM 159 CA ARG A 13 -0.207 1.957 2.683 1.00 0.33 C ATOM 160 C ARG A 13 0.751 2.931 3.342 1.00 0.26 C ATOM 161 O ARG A 13 1.340 2.640 4.383 1.00 0.34 O ATOM 162 CB ARG A 13 -1.655 2.380 2.897 1.00 0.41 C ATOM 163 CG ARG A 13 -2.629 1.535 2.093 1.00 0.56 C ATOM 164 CD ARG A 13 -4.025 1.554 2.682 1.00 0.78 C ATOM 165 NE ARG A 13 -4.546 2.918 2.810 1.00 1.46 N ATOM 166 CZ ARG A 13 -5.785 3.286 2.476 1.00 2.35 C ATOM 167 NH1 ARG A 13 -6.659 2.381 2.069 1.00 2.82 N ATOM 168 NH2 ARG A 13 -6.154 4.558 2.584 1.00 3.00 N ATOM 0 H ARG A 13 0.071 0.520 4.182 1.00 0.39 H new ATOM 0 HA ARG A 13 0.024 1.973 1.618 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -1.900 2.304 3.956 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -1.770 3.427 2.618 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -2.664 1.902 1.067 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.268 0.507 2.052 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.693 0.968 2.051 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -4.012 1.077 3.662 1.00 0.78 H new ATOM 0 HE ARG A 13 -3.920 3.634 3.179 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -6.387 1.400 2.010 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -7.605 2.664 1.814 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -5.490 5.255 2.922 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -7.101 4.838 2.328 1.00 3.00 H new ATOM 182 N THR A 14 0.933 4.067 2.692 1.00 0.20 N ATOM 183 CA THR A 14 1.763 5.133 3.215 1.00 0.24 C ATOM 184 C THR A 14 0.875 6.255 3.756 1.00 0.20 C ATOM 185 O THR A 14 -0.345 6.207 3.585 1.00 0.20 O ATOM 186 CB THR A 14 2.700 5.676 2.116 1.00 0.34 C ATOM 187 OG1 THR A 14 1.931 6.111 0.986 1.00 0.39 O ATOM 188 CG2 THR A 14 3.695 4.613 1.673 1.00 0.50 C ATOM 0 H THR A 14 0.509 4.274 1.788 1.00 0.20 H new ATOM 0 HA THR A 14 2.378 4.740 4.025 1.00 0.24 H new ATOM 0 HB THR A 14 3.253 6.519 2.530 1.00 0.34 H new ATOM 0 HG1 THR A 14 2.533 6.456 0.294 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.343 5.022 0.898 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.300 4.303 2.525 1.00 0.50 H new ATOM 0 HG23 THR A 14 3.156 3.752 1.278 1.00 0.50 H new ATOM 196 N PRO A 15 1.455 7.273 4.422 1.00 0.30 N ATOM 197 CA PRO A 15 0.692 8.419 4.945 1.00 0.35 C ATOM 198 C PRO A 15 -0.057 9.186 3.850 1.00 0.32 C ATOM 199 O PRO A 15 -1.003 9.924 4.131 1.00 0.44 O ATOM 200 CB PRO A 15 1.761 9.313 5.583 1.00 0.50 C ATOM 201 CG PRO A 15 2.908 8.401 5.850 1.00 0.79 C ATOM 202 CD PRO A 15 2.890 7.382 4.750 1.00 0.44 C ATOM 0 HA PRO A 15 -0.082 8.094 5.641 1.00 0.35 H new ATOM 0 HB2 PRO A 15 2.048 10.125 4.915 1.00 0.50 H new ATOM 0 HB3 PRO A 15 1.397 9.771 6.503 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.850 8.950 5.858 1.00 0.79 H new ATOM 0 HG3 PRO A 15 2.809 7.924 6.825 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.477 7.706 3.890 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.303 6.428 5.077 1.00 0.44 H new ATOM 210 N ASP A 16 0.361 8.998 2.600 1.00 0.30 N ATOM 211 CA ASP A 16 -0.282 9.656 1.465 1.00 0.39 C ATOM 212 C ASP A 16 -1.565 8.917 1.100 1.00 0.38 C ATOM 213 O ASP A 16 -2.372 9.400 0.303 1.00 0.58 O ATOM 214 CB ASP A 16 0.645 9.680 0.239 1.00 0.55 C ATOM 215 CG ASP A 16 2.014 10.261 0.531 1.00 1.26 C ATOM 216 OD1 ASP A 16 2.855 9.569 1.144 1.00 1.95 O ATOM 217 OD2 ASP A 16 2.246 11.432 0.168 1.00 1.82 O ATOM 0 H ASP A 16 1.143 8.394 2.347 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.507 10.682 1.755 1.00 0.39 H new ATOM 0 HB2 ASP A 16 0.763 8.664 -0.138 1.00 0.55 H new ATOM 0 HB3 ASP A 16 0.173 10.262 -0.553 1.00 0.55 H new ATOM 222 N GLY A 17 -1.754 7.746 1.698 1.00 0.28 N ATOM 223 CA GLY A 17 -2.898 6.918 1.379 1.00 0.35 C ATOM 224 C GLY A 17 -2.649 6.062 0.156 1.00 0.27 C ATOM 225 O GLY A 17 -3.587 5.606 -0.500 1.00 0.38 O ATOM 0 H GLY A 17 -1.129 7.355 2.403 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -3.131 6.277 2.229 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.769 7.551 1.208 1.00 0.35 H new ATOM 229 N ARG A 18 -1.371 5.834 -0.139 1.00 0.20 N ATOM 230 CA ARG A 18 -0.972 5.068 -1.313 1.00 0.23 C ATOM 231 C ARG A 18 -0.964 3.579 -1.007 1.00 0.24 C ATOM 232 O ARG A 18 -0.337 3.144 -0.037 1.00 0.33 O ATOM 233 CB ARG A 18 0.414 5.507 -1.792 1.00 0.37 C ATOM 234 CG ARG A 18 0.462 6.951 -2.253 1.00 0.93 C ATOM 235 CD ARG A 18 1.869 7.358 -2.653 1.00 1.57 C ATOM 236 NE ARG A 18 1.950 8.773 -3.011 1.00 2.09 N ATOM 237 CZ ARG A 18 3.096 9.457 -3.098 1.00 3.01 C ATOM 238 NH1 ARG A 18 4.253 8.862 -2.831 1.00 3.52 N ATOM 239 NH2 ARG A 18 3.081 10.739 -3.441 1.00 3.79 N ATOM 0 H ARG A 18 -0.591 6.172 0.424 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.698 5.258 -2.104 1.00 0.23 H new ATOM 0 HB2 ARG A 18 1.131 5.368 -0.983 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.729 4.861 -2.612 1.00 0.37 H new ATOM 0 HG2 ARG A 18 -0.212 7.087 -3.099 1.00 0.93 H new ATOM 0 HG3 ARG A 18 0.107 7.602 -1.454 1.00 0.93 H new ATOM 0 HD2 ARG A 18 2.553 7.153 -1.830 1.00 1.57 H new ATOM 0 HD3 ARG A 18 2.195 6.751 -3.498 1.00 1.57 H new ATOM 0 HE ARG A 18 1.080 9.269 -3.206 1.00 2.09 H new ATOM 0 HH11 ARG A 18 4.270 7.879 -2.558 1.00 3.52 H new ATOM 0 HH12 ARG A 18 5.124 9.388 -2.899 1.00 3.52 H new ATOM 0 HH21 ARG A 18 2.195 11.204 -3.639 1.00 3.79 H new ATOM 0 HH22 ARG A 18 3.956 11.260 -3.507 1.00 3.79 H new ATOM 253 N CYS A 19 -1.671 2.815 -1.830 1.00 0.31 N ATOM 254 CA CYS A 19 -1.740 1.367 -1.680 1.00 0.36 C ATOM 255 C CYS A 19 -0.683 0.680 -2.527 1.00 0.36 C ATOM 256 O CYS A 19 -0.684 0.782 -3.755 1.00 0.58 O ATOM 257 CB CYS A 19 -3.116 0.825 -2.069 1.00 0.50 C ATOM 258 SG CYS A 19 -4.467 1.286 -0.938 1.00 0.70 S ATOM 0 H CYS A 19 -2.210 3.179 -2.616 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.560 1.152 -0.627 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.361 1.181 -3.070 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -3.061 -0.262 -2.122 1.00 0.50 H new ATOM 0 HG CYS A 19 -5.584 0.776 -1.365 1.00 0.70 H new ATOM 263 N LYS A 20 0.217 -0.008 -1.851 1.00 0.32 N ATOM 264 CA LYS A 20 1.215 -0.834 -2.503 1.00 0.37 C ATOM 265 C LYS A 20 1.201 -2.200 -1.846 1.00 0.28 C ATOM 266 O LYS A 20 0.580 -2.359 -0.797 1.00 0.33 O ATOM 267 CB LYS A 20 2.604 -0.200 -2.380 1.00 0.57 C ATOM 268 CG LYS A 20 3.030 0.048 -0.944 1.00 0.95 C ATOM 269 CD LYS A 20 4.536 0.164 -0.824 1.00 1.22 C ATOM 270 CE LYS A 20 4.957 0.321 0.625 1.00 1.60 C ATOM 271 NZ LYS A 20 6.385 -0.053 0.826 1.00 2.50 N ATOM 0 H LYS A 20 0.277 -0.010 -0.833 1.00 0.32 H new ATOM 0 HA LYS A 20 0.984 -0.925 -3.564 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.335 -0.850 -2.861 1.00 0.57 H new ATOM 0 HB3 LYS A 20 2.613 0.746 -2.922 1.00 0.57 H new ATOM 0 HG2 LYS A 20 2.563 0.962 -0.578 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.675 -0.766 -0.312 1.00 0.95 H new ATOM 0 HD2 LYS A 20 5.007 -0.722 -1.249 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.885 1.019 -1.402 1.00 1.22 H new ATOM 0 HE2 LYS A 20 4.803 1.353 0.939 1.00 1.60 H new ATOM 0 HE3 LYS A 20 4.325 -0.302 1.258 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 6.638 0.067 1.828 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 6.526 -1.046 0.550 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 6.990 0.559 0.241 1.00 2.50 H new ATOM 285 N PRO A 21 1.854 -3.212 -2.440 1.00 0.28 N ATOM 286 CA PRO A 21 1.976 -4.530 -1.815 1.00 0.33 C ATOM 287 C PRO A 21 2.489 -4.432 -0.387 1.00 0.37 C ATOM 288 O PRO A 21 3.043 -3.407 0.007 1.00 0.50 O ATOM 289 CB PRO A 21 3.005 -5.237 -2.692 1.00 0.54 C ATOM 290 CG PRO A 21 2.855 -4.603 -4.030 1.00 0.60 C ATOM 291 CD PRO A 21 2.508 -3.164 -3.763 1.00 0.37 C ATOM 0 HA PRO A 21 1.019 -5.047 -1.750 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.015 -5.107 -2.302 1.00 0.54 H new ATOM 0 HB3 PRO A 21 2.817 -6.310 -2.738 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.777 -4.683 -4.606 1.00 0.60 H new ATOM 0 HG3 PRO A 21 2.073 -5.093 -4.610 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.396 -2.532 -3.750 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.842 -2.762 -4.527 1.00 0.37 H new ATOM 299 N THR A 22 2.316 -5.494 0.384 1.00 0.39 N ATOM 300 CA THR A 22 2.819 -5.550 1.759 1.00 0.50 C ATOM 301 C THR A 22 4.361 -5.576 1.827 1.00 0.71 C ATOM 302 O THR A 22 4.949 -6.084 2.784 1.00 0.94 O ATOM 303 CB THR A 22 2.246 -6.783 2.481 1.00 0.59 C ATOM 304 OG1 THR A 22 2.129 -7.879 1.562 1.00 1.00 O ATOM 305 CG2 THR A 22 0.884 -6.472 3.085 1.00 0.67 C ATOM 0 H THR A 22 1.828 -6.338 0.083 1.00 0.39 H new ATOM 0 HA THR A 22 2.488 -4.638 2.256 1.00 0.50 H new ATOM 0 HB THR A 22 2.928 -7.056 3.286 1.00 0.59 H new ATOM 0 HG1 THR A 22 1.765 -8.660 2.029 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.499 -7.358 3.590 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.982 -5.659 3.804 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.194 -6.176 2.294 1.00 0.67 H new