USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 121 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 12 MET CE :methyl -139:sc= -0.0598 (180deg=-2.09!) USER MOD Set 1.2: A 22 THR OG1 : rot -170:sc=-0.00141 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -65:sc= 0.876 USER MOD Single : A 20 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0175) USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.628 -0.984 0.601 1.00 0.79 N ATOM 77 CA CYS A 7 -2.337 -0.768 -0.812 1.00 0.57 C ATOM 78 C CYS A 7 -2.767 -1.991 -1.640 1.00 0.39 C ATOM 79 O CYS A 7 -3.941 -2.123 -1.992 1.00 0.42 O ATOM 80 CB CYS A 7 -0.847 -0.466 -0.988 1.00 0.53 C ATOM 81 SG CYS A 7 -0.410 0.374 -2.538 1.00 0.84 S ATOM 0 HA CYS A 7 -2.905 0.089 -1.174 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.516 0.151 -0.153 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.293 -1.403 -0.932 1.00 0.53 H new ATOM 86 N LEU A 8 -1.823 -2.872 -1.966 1.00 0.39 N ATOM 87 CA LEU A 8 -2.148 -4.144 -2.607 1.00 0.33 C ATOM 88 C LEU A 8 -2.335 -5.224 -1.539 1.00 0.26 C ATOM 89 O LEU A 8 -2.337 -4.917 -0.345 1.00 0.31 O ATOM 90 CB LEU A 8 -1.053 -4.557 -3.604 1.00 0.51 C ATOM 91 CG LEU A 8 -1.015 -3.773 -4.926 1.00 0.80 C ATOM 92 CD1 LEU A 8 -0.517 -2.351 -4.713 1.00 1.33 C ATOM 93 CD2 LEU A 8 -0.143 -4.494 -5.945 1.00 1.36 C ATOM 0 H LEU A 8 -0.827 -2.728 -1.797 1.00 0.39 H new ATOM 0 HA LEU A 8 -3.077 -4.025 -3.165 1.00 0.33 H new ATOM 0 HB2 LEU A 8 -0.085 -4.452 -3.114 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.180 -5.615 -3.835 1.00 0.51 H new ATOM 0 HG LEU A 8 -2.033 -3.716 -5.311 1.00 0.80 H new ATOM 0 HD11 LEU A 8 -0.502 -1.824 -5.667 1.00 1.33 H new ATOM 0 HD12 LEU A 8 -1.182 -1.832 -4.022 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.490 -2.377 -4.297 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -0.126 -3.927 -6.876 1.00 1.36 H new ATOM 0 HD22 LEU A 8 0.871 -4.584 -5.557 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -0.549 -5.488 -6.133 1.00 1.36 H new ATOM 105 N THR A 9 -2.483 -6.476 -1.960 1.00 0.32 N ATOM 106 CA THR A 9 -2.630 -7.580 -1.020 1.00 0.43 C ATOM 107 C THR A 9 -1.371 -7.753 -0.166 1.00 0.57 C ATOM 108 O THR A 9 -0.307 -8.132 -0.658 1.00 1.35 O ATOM 109 CB THR A 9 -2.969 -8.913 -1.735 1.00 0.52 C ATOM 110 OG1 THR A 9 -3.027 -9.979 -0.782 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.952 -9.245 -2.828 1.00 0.65 C ATOM 0 H THR A 9 -2.504 -6.750 -2.942 1.00 0.32 H new ATOM 0 HA THR A 9 -3.466 -7.324 -0.369 1.00 0.43 H new ATOM 0 HB THR A 9 -3.942 -8.795 -2.211 1.00 0.52 H new ATOM 0 HG1 THR A 9 -3.243 -10.817 -1.241 1.00 0.68 H new ATOM 0 HG21 THR A 9 -2.225 -10.186 -3.305 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.946 -8.449 -3.573 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.960 -9.336 -2.386 1.00 0.65 H new ATOM 119 N GLY A 10 -1.496 -7.438 1.116 1.00 0.36 N ATOM 120 CA GLY A 10 -0.375 -7.572 2.020 1.00 0.30 C ATOM 121 C GLY A 10 0.548 -6.375 1.969 1.00 0.20 C ATOM 122 O GLY A 10 1.664 -6.424 2.477 1.00 0.29 O ATOM 0 H GLY A 10 -2.355 -7.092 1.545 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.745 -7.700 3.037 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.186 -8.472 1.769 1.00 0.30 H new ATOM 126 N PHE A 11 0.085 -5.295 1.359 1.00 0.18 N ATOM 127 CA PHE A 11 0.903 -4.099 1.213 1.00 0.15 C ATOM 128 C PHE A 11 0.455 -3.004 2.159 1.00 0.21 C ATOM 129 O PHE A 11 -0.693 -2.558 2.111 1.00 0.35 O ATOM 130 CB PHE A 11 0.847 -3.569 -0.220 1.00 0.20 C ATOM 131 CG PHE A 11 1.684 -4.341 -1.193 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.464 -5.689 -1.399 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.689 -3.711 -1.900 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.229 -6.402 -2.297 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.463 -4.414 -2.802 1.00 0.42 C ATOM 136 CZ PHE A 11 3.235 -5.762 -3.002 1.00 0.42 C ATOM 0 H PHE A 11 -0.850 -5.221 0.958 1.00 0.18 H new ATOM 0 HA PHE A 11 1.927 -4.383 1.456 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.189 -3.581 -0.560 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.172 -2.529 -0.224 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.682 -6.191 -0.849 1.00 0.29 H new ATOM 0 HD2 PHE A 11 2.872 -2.658 -1.746 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.045 -7.455 -2.450 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.246 -3.911 -3.350 1.00 0.42 H new ATOM 0 HZ PHE A 11 3.839 -6.315 -3.706 1.00 0.42 H new ATOM 146 N MET A 12 1.371 -2.551 2.993 1.00 0.22 N ATOM 147 CA MET A 12 1.108 -1.428 3.870 1.00 0.32 C ATOM 148 C MET A 12 1.243 -0.135 3.080 1.00 0.28 C ATOM 149 O MET A 12 2.356 0.271 2.728 1.00 0.28 O ATOM 150 CB MET A 12 2.093 -1.421 5.040 1.00 0.46 C ATOM 151 CG MET A 12 1.937 -0.228 5.974 1.00 1.00 C ATOM 152 SD MET A 12 3.218 -0.165 7.246 1.00 1.85 S ATOM 153 CE MET A 12 2.864 -1.660 8.167 1.00 2.55 C ATOM 0 H MET A 12 2.307 -2.946 3.081 1.00 0.22 H new ATOM 0 HA MET A 12 0.097 -1.516 4.268 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.965 -2.338 5.615 1.00 0.46 H new ATOM 0 HB3 MET A 12 3.109 -1.431 4.646 1.00 0.46 H new ATOM 0 HG2 MET A 12 1.966 0.692 5.390 1.00 1.00 H new ATOM 0 HG3 MET A 12 0.958 -0.272 6.452 1.00 1.00 H new ATOM 0 HE1 MET A 12 2.966 -1.463 9.234 1.00 2.55 H new ATOM 0 HE2 MET A 12 1.846 -1.986 7.954 1.00 2.55 H new ATOM 0 HE3 MET A 12 3.564 -2.442 7.874 1.00 2.55 H new ATOM 163 N ARG A 13 0.118 0.477 2.753 1.00 0.30 N ATOM 164 CA ARG A 13 0.131 1.761 2.084 1.00 0.30 C ATOM 165 C ARG A 13 0.270 2.860 3.111 1.00 0.29 C ATOM 166 O ARG A 13 -0.652 3.125 3.881 1.00 0.46 O ATOM 167 CB ARG A 13 -1.145 1.995 1.279 1.00 0.43 C ATOM 168 CG ARG A 13 -1.017 3.143 0.291 1.00 0.53 C ATOM 169 CD ARG A 13 -2.365 3.599 -0.248 1.00 0.67 C ATOM 170 NE ARG A 13 -3.124 4.367 0.744 1.00 0.88 N ATOM 171 CZ ARG A 13 -3.883 5.424 0.445 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.041 5.801 -0.819 1.00 1.56 N ATOM 173 NH2 ARG A 13 -4.493 6.096 1.410 1.00 1.65 N ATOM 0 H ARG A 13 -0.813 0.104 2.940 1.00 0.30 H new ATOM 0 HA ARG A 13 0.975 1.768 1.395 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.400 1.084 0.739 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.968 2.201 1.963 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.520 3.983 0.777 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -0.382 2.834 -0.540 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -2.212 4.209 -1.138 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.946 2.729 -0.554 1.00 0.67 H new ATOM 0 HE ARG A 13 -3.069 4.077 1.720 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -3.581 5.282 -1.567 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -4.622 6.609 -1.041 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -4.383 5.806 2.382 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -5.073 6.903 1.181 1.00 1.65 H new ATOM 187 N THR A 14 1.416 3.490 3.123 1.00 0.20 N ATOM 188 CA THR A 14 1.673 4.556 4.069 1.00 0.24 C ATOM 189 C THR A 14 1.024 5.848 3.594 1.00 0.19 C ATOM 190 O THR A 14 0.856 6.046 2.390 1.00 0.20 O ATOM 191 CB THR A 14 3.185 4.789 4.266 1.00 0.34 C ATOM 192 OG1 THR A 14 3.829 4.930 2.995 1.00 0.72 O ATOM 193 CG2 THR A 14 3.829 3.648 5.041 1.00 0.72 C ATOM 0 H THR A 14 2.189 3.287 2.490 1.00 0.20 H new ATOM 0 HA THR A 14 1.244 4.255 5.025 1.00 0.24 H new ATOM 0 HB THR A 14 3.308 5.705 4.844 1.00 0.34 H new ATOM 0 HG1 THR A 14 3.760 4.088 2.498 1.00 0.72 H new ATOM 0 HG21 THR A 14 4.894 3.845 5.161 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.362 3.566 6.023 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.692 2.715 4.495 1.00 0.72 H new ATOM 201 N PRO A 15 0.653 6.745 4.528 1.00 0.27 N ATOM 202 CA PRO A 15 0.065 8.052 4.194 1.00 0.29 C ATOM 203 C PRO A 15 1.040 8.928 3.403 1.00 0.29 C ATOM 204 O PRO A 15 0.672 9.970 2.863 1.00 0.46 O ATOM 205 CB PRO A 15 -0.239 8.677 5.566 1.00 0.45 C ATOM 206 CG PRO A 15 -0.246 7.530 6.521 1.00 0.75 C ATOM 207 CD PRO A 15 0.758 6.553 5.984 1.00 0.42 C ATOM 0 HA PRO A 15 -0.817 7.957 3.561 1.00 0.29 H new ATOM 0 HB2 PRO A 15 0.516 9.414 5.840 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -1.200 9.192 5.561 1.00 0.45 H new ATOM 0 HG2 PRO A 15 0.022 7.855 7.526 1.00 0.75 H new ATOM 0 HG3 PRO A 15 -1.236 7.079 6.585 1.00 0.75 H new ATOM 0 HD2 PRO A 15 1.763 6.765 6.348 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.522 5.529 6.275 1.00 0.42 H new ATOM 215 N ASP A 16 2.285 8.477 3.341 1.00 0.29 N ATOM 216 CA ASP A 16 3.317 9.141 2.561 1.00 0.42 C ATOM 217 C ASP A 16 3.183 8.772 1.083 1.00 0.37 C ATOM 218 O ASP A 16 3.619 9.511 0.197 1.00 0.60 O ATOM 219 CB ASP A 16 4.693 8.731 3.094 1.00 0.64 C ATOM 220 CG ASP A 16 5.837 9.383 2.346 1.00 1.29 C ATOM 221 OD1 ASP A 16 6.218 10.517 2.706 1.00 1.86 O ATOM 222 OD2 ASP A 16 6.364 8.761 1.404 1.00 1.99 O ATOM 0 H ASP A 16 2.607 7.642 3.830 1.00 0.29 H new ATOM 0 HA ASP A 16 3.204 10.221 2.653 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.760 8.994 4.150 1.00 0.64 H new ATOM 0 HB3 ASP A 16 4.794 7.648 3.028 1.00 0.64 H new ATOM 227 N GLY A 17 2.554 7.630 0.822 1.00 0.27 N ATOM 228 CA GLY A 17 2.352 7.181 -0.542 1.00 0.34 C ATOM 229 C GLY A 17 3.312 6.088 -0.949 1.00 0.35 C ATOM 230 O GLY A 17 3.564 5.882 -2.141 1.00 0.66 O ATOM 0 H GLY A 17 2.179 7.005 1.536 1.00 0.27 H new ATOM 0 HA2 GLY A 17 1.330 6.819 -0.653 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.466 8.028 -1.219 1.00 0.34 H new ATOM 234 N ARG A 18 3.859 5.401 0.040 1.00 0.26 N ATOM 235 CA ARG A 18 4.729 4.257 -0.206 1.00 0.27 C ATOM 236 C ARG A 18 4.021 2.956 0.161 1.00 0.25 C ATOM 237 O ARG A 18 3.442 2.838 1.246 1.00 0.46 O ATOM 238 CB ARG A 18 6.034 4.387 0.583 1.00 0.41 C ATOM 239 CG ARG A 18 7.001 5.424 0.021 1.00 1.37 C ATOM 240 CD ARG A 18 7.517 5.002 -1.346 1.00 1.54 C ATOM 241 NE ARG A 18 8.130 3.672 -1.312 1.00 1.94 N ATOM 242 CZ ARG A 18 8.228 2.864 -2.372 1.00 2.66 C ATOM 243 NH1 ARG A 18 7.814 3.270 -3.568 1.00 2.99 N ATOM 244 NH2 ARG A 18 8.749 1.650 -2.233 1.00 3.54 N ATOM 0 H ARG A 18 3.716 5.615 1.027 1.00 0.26 H new ATOM 0 HA ARG A 18 4.968 4.238 -1.269 1.00 0.27 H new ATOM 0 HB2 ARG A 18 5.798 4.648 1.615 1.00 0.41 H new ATOM 0 HB3 ARG A 18 6.531 3.417 0.605 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.500 6.389 -0.057 1.00 1.37 H new ATOM 0 HG3 ARG A 18 7.839 5.554 0.706 1.00 1.37 H new ATOM 0 HD2 ARG A 18 6.694 5.004 -2.061 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.248 5.730 -1.699 1.00 1.54 H new ATOM 0 HE ARG A 18 8.506 3.342 -0.423 1.00 1.94 H new ATOM 0 HH11 ARG A 18 7.419 4.203 -3.681 1.00 2.99 H new ATOM 0 HH12 ARG A 18 7.892 2.648 -4.373 1.00 2.99 H new ATOM 0 HH21 ARG A 18 9.073 1.336 -1.318 1.00 3.54 H new ATOM 0 HH22 ARG A 18 8.825 1.032 -3.041 1.00 3.54 H new ATOM 258 N CYS A 19 4.059 1.994 -0.750 1.00 0.27 N ATOM 259 CA CYS A 19 3.437 0.696 -0.524 1.00 0.38 C ATOM 260 C CYS A 19 4.492 -0.396 -0.384 1.00 0.30 C ATOM 261 O CYS A 19 5.231 -0.680 -1.329 1.00 0.38 O ATOM 262 CB CYS A 19 2.501 0.337 -1.680 1.00 0.57 C ATOM 263 SG CYS A 19 1.160 1.539 -1.986 1.00 0.70 S ATOM 0 H CYS A 19 4.516 2.088 -1.657 1.00 0.27 H new ATOM 0 HA CYS A 19 2.864 0.764 0.401 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.093 0.236 -2.590 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.057 -0.638 -1.479 1.00 0.57 H new ATOM 268 N LYS A 20 4.572 -1.006 0.790 1.00 0.29 N ATOM 269 CA LYS A 20 5.503 -2.111 0.992 1.00 0.35 C ATOM 270 C LYS A 20 4.819 -3.266 1.712 1.00 0.25 C ATOM 271 O LYS A 20 4.033 -3.047 2.634 1.00 0.32 O ATOM 272 CB LYS A 20 6.750 -1.642 1.758 1.00 0.57 C ATOM 273 CG LYS A 20 6.464 -1.087 3.146 1.00 1.23 C ATOM 274 CD LYS A 20 7.735 -0.574 3.811 1.00 1.33 C ATOM 275 CE LYS A 20 7.452 0.027 5.179 1.00 1.62 C ATOM 276 NZ LYS A 20 7.062 -1.007 6.169 1.00 1.70 N ATOM 0 H LYS A 20 4.013 -0.761 1.607 1.00 0.29 H new ATOM 0 HA LYS A 20 5.827 -2.468 0.014 1.00 0.35 H new ATOM 0 HB2 LYS A 20 7.441 -2.480 1.850 1.00 0.57 H new ATOM 0 HB3 LYS A 20 7.255 -0.875 1.171 1.00 0.57 H new ATOM 0 HG2 LYS A 20 5.737 -0.278 3.074 1.00 1.23 H new ATOM 0 HG3 LYS A 20 6.015 -1.864 3.765 1.00 1.23 H new ATOM 0 HD2 LYS A 20 8.448 -1.392 3.914 1.00 1.33 H new ATOM 0 HD3 LYS A 20 8.202 0.177 3.173 1.00 1.33 H new ATOM 0 HE2 LYS A 20 8.338 0.554 5.534 1.00 1.62 H new ATOM 0 HE3 LYS A 20 6.655 0.766 5.093 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 6.960 -0.569 7.107 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 6.157 -1.434 5.886 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 7.795 -1.744 6.209 1.00 1.70 H new ATOM 290 N PRO A 21 5.085 -4.511 1.268 1.00 0.24 N ATOM 291 CA PRO A 21 4.514 -5.719 1.876 1.00 0.30 C ATOM 292 C PRO A 21 4.817 -5.822 3.362 1.00 0.39 C ATOM 293 O PRO A 21 5.886 -5.418 3.829 1.00 0.50 O ATOM 294 CB PRO A 21 5.192 -6.865 1.123 1.00 0.46 C ATOM 295 CG PRO A 21 5.590 -6.269 -0.178 1.00 0.47 C ATOM 296 CD PRO A 21 5.967 -4.846 0.134 1.00 0.35 C ATOM 0 HA PRO A 21 3.427 -5.725 1.801 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.057 -7.242 1.669 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.512 -7.706 0.983 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.428 -6.810 -0.618 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.771 -6.310 -0.896 1.00 0.47 H new ATOM 0 HD2 PRO A 21 7.020 -4.757 0.401 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.797 -4.187 -0.718 1.00 0.35 H new ATOM 304 N THR A 22 3.860 -6.359 4.094 1.00 0.47 N ATOM 305 CA THR A 22 3.994 -6.531 5.519 1.00 0.67 C ATOM 306 C THR A 22 3.084 -7.662 6.002 1.00 1.03 C ATOM 307 O THR A 22 1.915 -7.744 5.624 1.00 1.75 O ATOM 308 CB THR A 22 3.671 -5.215 6.262 1.00 0.97 C ATOM 309 OG1 THR A 22 3.897 -5.364 7.667 1.00 1.67 O ATOM 310 CG2 THR A 22 2.236 -4.778 6.025 1.00 0.83 C ATOM 0 H THR A 22 2.972 -6.686 3.714 1.00 0.47 H new ATOM 0 HA THR A 22 5.027 -6.798 5.740 1.00 0.67 H new ATOM 0 HB THR A 22 4.335 -4.447 5.865 1.00 0.97 H new ATOM 0 HG1 THR A 22 3.542 -4.583 8.140 1.00 1.67 H new ATOM 0 HG21 THR A 22 2.045 -3.849 6.563 1.00 0.83 H new ATOM 0 HG22 THR A 22 2.075 -4.619 4.959 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.556 -5.551 6.383 1.00 0.83 H new