USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=3 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 Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -81:sc= 1.17 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00193 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.348 -0.994 0.824 1.00 0.79 N ATOM 77 CA CYS A 7 -2.041 -0.419 -0.470 1.00 0.57 C ATOM 78 C CYS A 7 -2.401 -1.433 -1.562 1.00 0.39 C ATOM 79 O CYS A 7 -3.505 -1.413 -2.100 1.00 0.42 O ATOM 80 CB CYS A 7 -0.561 -0.036 -0.521 1.00 0.53 C ATOM 81 SG CYS A 7 -0.008 0.704 -2.087 1.00 0.84 S ATOM 0 HA CYS A 7 -2.625 0.487 -0.635 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.356 0.666 0.287 1.00 0.53 H new ATOM 0 HB3 CYS A 7 0.036 -0.928 -0.328 1.00 0.53 H new ATOM 86 N LEU A 8 -1.467 -2.320 -1.883 1.00 0.39 N ATOM 87 CA LEU A 8 -1.776 -3.492 -2.686 1.00 0.33 C ATOM 88 C LEU A 8 -2.123 -4.639 -1.746 1.00 0.26 C ATOM 89 O LEU A 8 -2.262 -4.431 -0.536 1.00 0.31 O ATOM 90 CB LEU A 8 -0.600 -3.888 -3.592 1.00 0.51 C ATOM 91 CG LEU A 8 -0.352 -2.986 -4.811 1.00 0.80 C ATOM 92 CD1 LEU A 8 0.288 -1.666 -4.401 1.00 1.33 C ATOM 93 CD2 LEU A 8 0.527 -3.696 -5.835 1.00 1.36 C ATOM 0 H LEU A 8 -0.490 -2.248 -1.599 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.619 -3.262 -3.338 1.00 0.33 H new ATOM 0 HB2 LEU A 8 0.307 -3.906 -2.988 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -0.767 -4.905 -3.946 1.00 0.51 H new ATOM 0 HG LEU A 8 -1.320 -2.770 -5.264 1.00 0.80 H new ATOM 0 HD11 LEU A 8 0.451 -1.050 -5.286 1.00 1.33 H new ATOM 0 HD12 LEU A 8 -0.371 -1.141 -3.710 1.00 1.33 H new ATOM 0 HD13 LEU A 8 1.243 -1.861 -3.914 1.00 1.33 H new ATOM 0 HD21 LEU A 8 0.691 -3.041 -6.691 1.00 1.36 H new ATOM 0 HD22 LEU A 8 1.486 -3.946 -5.381 1.00 1.36 H new ATOM 0 HD23 LEU A 8 0.034 -4.610 -6.167 1.00 1.36 H new ATOM 105 N THR A 9 -2.235 -5.840 -2.287 1.00 0.32 N ATOM 106 CA THR A 9 -2.552 -7.010 -1.489 1.00 0.43 C ATOM 107 C THR A 9 -1.425 -7.312 -0.482 1.00 0.57 C ATOM 108 O THR A 9 -0.308 -7.660 -0.859 1.00 1.35 O ATOM 109 CB THR A 9 -2.816 -8.234 -2.401 1.00 0.52 C ATOM 110 OG1 THR A 9 -3.138 -9.390 -1.617 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.620 -8.532 -3.298 1.00 0.65 C ATOM 0 H THR A 9 -2.110 -6.030 -3.281 1.00 0.32 H new ATOM 0 HA THR A 9 -3.460 -6.800 -0.924 1.00 0.43 H new ATOM 0 HB THR A 9 -3.666 -7.988 -3.038 1.00 0.52 H new ATOM 0 HG1 THR A 9 -3.303 -10.152 -2.211 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.841 -9.397 -3.924 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.416 -7.669 -3.931 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.747 -8.744 -2.681 1.00 0.65 H new ATOM 119 N GLY A 10 -1.715 -7.139 0.803 1.00 0.36 N ATOM 120 CA GLY A 10 -0.713 -7.397 1.821 1.00 0.30 C ATOM 121 C GLY A 10 0.296 -6.270 1.938 1.00 0.20 C ATOM 122 O GLY A 10 1.434 -6.481 2.360 1.00 0.29 O ATOM 0 H GLY A 10 -2.619 -6.827 1.156 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -1.205 -7.542 2.783 1.00 0.30 H new ATOM 0 HA3 GLY A 10 -0.192 -8.325 1.587 1.00 0.30 H new ATOM 126 N PHE A 11 -0.115 -5.069 1.554 1.00 0.18 N ATOM 127 CA PHE A 11 0.767 -3.909 1.601 1.00 0.15 C ATOM 128 C PHE A 11 0.337 -2.922 2.672 1.00 0.21 C ATOM 129 O PHE A 11 -0.797 -2.443 2.671 1.00 0.35 O ATOM 130 CB PHE A 11 0.788 -3.180 0.257 1.00 0.20 C ATOM 131 CG PHE A 11 1.608 -3.838 -0.815 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.413 -5.165 -1.154 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.557 -3.109 -1.501 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.154 -5.753 -2.161 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.305 -3.687 -2.508 1.00 0.42 C ATOM 136 CZ PHE A 11 3.103 -5.012 -2.839 1.00 0.42 C ATOM 0 H PHE A 11 -1.053 -4.872 1.206 1.00 0.18 H new ATOM 0 HA PHE A 11 1.763 -4.286 1.835 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.237 -3.082 -0.101 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.169 -2.171 0.415 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.673 -5.748 -0.626 1.00 0.29 H new ATOM 0 HD2 PHE A 11 2.717 -2.072 -1.247 1.00 0.33 H new ATOM 0 HE1 PHE A 11 1.992 -6.789 -2.418 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.046 -3.104 -3.035 1.00 0.42 H new ATOM 0 HZ PHE A 11 3.685 -5.468 -3.626 1.00 0.42 H new ATOM 146 N MET A 12 1.254 -2.595 3.564 1.00 0.22 N ATOM 147 CA MET A 12 1.022 -1.549 4.548 1.00 0.32 C ATOM 148 C MET A 12 1.195 -0.195 3.876 1.00 0.28 C ATOM 149 O MET A 12 2.313 0.230 3.576 1.00 0.28 O ATOM 150 CB MET A 12 1.982 -1.681 5.737 1.00 0.46 C ATOM 151 CG MET A 12 1.722 -2.906 6.601 1.00 1.00 C ATOM 152 SD MET A 12 0.094 -2.877 7.380 1.00 1.85 S ATOM 153 CE MET A 12 0.147 -4.395 8.334 1.00 2.55 C ATOM 0 H MET A 12 2.170 -3.039 3.629 1.00 0.22 H new ATOM 0 HA MET A 12 0.008 -1.645 4.935 1.00 0.32 H new ATOM 0 HB2 MET A 12 3.005 -1.722 5.363 1.00 0.46 H new ATOM 0 HB3 MET A 12 1.904 -0.787 6.356 1.00 0.46 H new ATOM 0 HG2 MET A 12 1.811 -3.803 5.988 1.00 1.00 H new ATOM 0 HG3 MET A 12 2.489 -2.970 7.373 1.00 1.00 H new ATOM 0 HE1 MET A 12 -0.792 -4.518 8.874 1.00 2.55 H new ATOM 0 HE2 MET A 12 0.294 -5.241 7.663 1.00 2.55 H new ATOM 0 HE3 MET A 12 0.971 -4.349 9.046 1.00 2.55 H new ATOM 163 N ARG A 13 0.070 0.441 3.589 1.00 0.30 N ATOM 164 CA ARG A 13 0.050 1.709 2.876 1.00 0.30 C ATOM 165 C ARG A 13 0.373 2.870 3.807 1.00 0.29 C ATOM 166 O ARG A 13 -0.268 3.048 4.845 1.00 0.46 O ATOM 167 CB ARG A 13 -1.326 1.923 2.243 1.00 0.43 C ATOM 168 CG ARG A 13 -1.363 3.032 1.206 1.00 0.53 C ATOM 169 CD ARG A 13 -2.740 3.150 0.576 1.00 0.67 C ATOM 170 NE ARG A 13 -3.698 3.797 1.469 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.991 3.477 1.541 1.00 1.26 C ATOM 172 NH1 ARG A 13 -5.459 2.392 0.921 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.807 4.236 2.259 1.00 1.65 N ATOM 0 H ARG A 13 -0.854 0.093 3.843 1.00 0.30 H new ATOM 0 HA ARG A 13 0.812 1.674 2.098 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.649 0.992 1.776 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -2.045 2.151 3.030 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -1.091 3.979 1.673 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -0.622 2.834 0.432 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -2.667 3.719 -0.351 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -3.104 2.157 0.312 1.00 0.67 H new ATOM 0 HE ARG A 13 -3.356 4.541 2.077 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -4.826 1.798 0.385 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -6.450 2.157 0.983 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -5.444 5.054 2.748 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -6.798 4.002 2.322 1.00 1.65 H new ATOM 187 N THR A 14 1.375 3.647 3.437 1.00 0.20 N ATOM 188 CA THR A 14 1.708 4.856 4.171 1.00 0.24 C ATOM 189 C THR A 14 1.046 6.064 3.509 1.00 0.19 C ATOM 190 O THR A 14 0.781 6.043 2.307 1.00 0.20 O ATOM 191 CB THR A 14 3.234 5.074 4.249 1.00 0.34 C ATOM 192 OG1 THR A 14 3.781 5.224 2.934 1.00 0.72 O ATOM 193 CG2 THR A 14 3.912 3.905 4.952 1.00 0.72 C ATOM 0 H THR A 14 1.973 3.463 2.632 1.00 0.20 H new ATOM 0 HA THR A 14 1.334 4.742 5.188 1.00 0.24 H new ATOM 0 HB THR A 14 3.417 5.983 4.822 1.00 0.34 H new ATOM 0 HG1 THR A 14 3.910 4.340 2.531 1.00 0.72 H new ATOM 0 HG21 THR A 14 4.987 4.080 4.995 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.518 3.811 5.964 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.716 2.986 4.400 1.00 0.72 H new ATOM 201 N PRO A 15 0.765 7.125 4.285 1.00 0.27 N ATOM 202 CA PRO A 15 0.087 8.333 3.784 1.00 0.29 C ATOM 203 C PRO A 15 0.798 8.989 2.594 1.00 0.29 C ATOM 204 O PRO A 15 0.191 9.767 1.856 1.00 0.46 O ATOM 205 CB PRO A 15 0.079 9.282 4.992 1.00 0.45 C ATOM 206 CG PRO A 15 1.065 8.711 5.953 1.00 0.75 C ATOM 207 CD PRO A 15 1.062 7.229 5.720 1.00 0.42 C ATOM 0 HA PRO A 15 -0.906 8.089 3.405 1.00 0.29 H new ATOM 0 HB2 PRO A 15 0.358 10.294 4.698 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.914 9.342 5.438 1.00 0.45 H new ATOM 0 HG2 PRO A 15 2.058 9.130 5.788 1.00 0.75 H new ATOM 0 HG3 PRO A 15 0.788 8.945 6.981 1.00 0.75 H new ATOM 0 HD2 PRO A 15 2.023 6.779 5.968 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.309 6.726 6.326 1.00 0.42 H new ATOM 215 N ASP A 16 2.071 8.662 2.398 1.00 0.29 N ATOM 216 CA ASP A 16 2.848 9.246 1.310 1.00 0.42 C ATOM 217 C ASP A 16 2.555 8.545 -0.006 1.00 0.37 C ATOM 218 O ASP A 16 2.735 9.114 -1.077 1.00 0.60 O ATOM 219 CB ASP A 16 4.344 9.156 1.607 1.00 0.64 C ATOM 220 CG ASP A 16 4.735 9.859 2.885 1.00 1.29 C ATOM 221 OD1 ASP A 16 4.677 11.106 2.931 1.00 1.86 O ATOM 222 OD2 ASP A 16 5.105 9.167 3.853 1.00 1.99 O ATOM 0 H ASP A 16 2.586 7.998 2.976 1.00 0.29 H new ATOM 0 HA ASP A 16 2.559 10.294 1.226 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.633 8.107 1.673 1.00 0.64 H new ATOM 0 HB3 ASP A 16 4.901 9.589 0.776 1.00 0.64 H new ATOM 227 N GLY A 17 2.091 7.309 0.081 1.00 0.27 N ATOM 228 CA GLY A 17 1.853 6.528 -1.115 1.00 0.34 C ATOM 229 C GLY A 17 2.847 5.397 -1.261 1.00 0.35 C ATOM 230 O GLY A 17 2.781 4.617 -2.209 1.00 0.66 O ATOM 0 H GLY A 17 1.875 6.832 0.957 1.00 0.27 H new ATOM 0 HA2 GLY A 17 0.842 6.121 -1.087 1.00 0.34 H new ATOM 0 HA3 GLY A 17 1.911 7.177 -1.989 1.00 0.34 H new ATOM 234 N ARG A 18 3.777 5.321 -0.318 1.00 0.26 N ATOM 235 CA ARG A 18 4.761 4.246 -0.294 1.00 0.27 C ATOM 236 C ARG A 18 4.136 3.020 0.361 1.00 0.25 C ATOM 237 O ARG A 18 3.408 3.139 1.350 1.00 0.46 O ATOM 238 CB ARG A 18 6.021 4.698 0.458 1.00 0.41 C ATOM 239 CG ARG A 18 6.614 5.980 -0.097 1.00 1.37 C ATOM 240 CD ARG A 18 7.768 6.491 0.753 1.00 1.54 C ATOM 241 NE ARG A 18 8.977 5.685 0.592 1.00 1.94 N ATOM 242 CZ ARG A 18 10.080 5.833 1.330 1.00 2.66 C ATOM 243 NH1 ARG A 18 10.105 6.710 2.325 1.00 2.99 N ATOM 244 NH2 ARG A 18 11.156 5.097 1.076 1.00 3.54 N ATOM 0 H ARG A 18 3.871 5.994 0.443 1.00 0.26 H new ATOM 0 HA ARG A 18 5.059 3.990 -1.311 1.00 0.27 H new ATOM 0 HB2 ARG A 18 5.777 4.843 1.510 1.00 0.41 H new ATOM 0 HB3 ARG A 18 6.770 3.907 0.410 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.963 5.807 -1.115 1.00 1.37 H new ATOM 0 HG3 ARG A 18 5.838 6.744 -0.152 1.00 1.37 H new ATOM 0 HD2 ARG A 18 7.985 7.525 0.483 1.00 1.54 H new ATOM 0 HD3 ARG A 18 7.471 6.491 1.802 1.00 1.54 H new ATOM 0 HE ARG A 18 8.978 4.964 -0.130 1.00 1.94 H new ATOM 0 HH11 ARG A 18 9.280 7.274 2.529 1.00 2.99 H new ATOM 0 HH12 ARG A 18 10.949 6.820 2.887 1.00 2.99 H new ATOM 0 HH21 ARG A 18 11.141 4.417 0.316 1.00 3.54 H new ATOM 0 HH22 ARG A 18 11.997 5.212 1.641 1.00 3.54 H new ATOM 258 N CYS A 19 4.389 1.849 -0.192 1.00 0.27 N ATOM 259 CA CYS A 19 3.685 0.653 0.245 1.00 0.38 C ATOM 260 C CYS A 19 4.661 -0.454 0.645 1.00 0.30 C ATOM 261 O CYS A 19 5.578 -0.785 -0.103 1.00 0.38 O ATOM 262 CB CYS A 19 2.761 0.192 -0.883 1.00 0.57 C ATOM 263 SG CYS A 19 1.779 1.547 -1.618 1.00 0.70 S ATOM 0 H CYS A 19 5.069 1.698 -0.937 1.00 0.27 H new ATOM 0 HA CYS A 19 3.094 0.885 1.131 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.359 -0.278 -1.664 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.083 -0.570 -0.499 1.00 0.57 H new ATOM 268 N LYS A 20 4.454 -1.015 1.834 1.00 0.29 N ATOM 269 CA LYS A 20 5.352 -2.028 2.377 1.00 0.35 C ATOM 270 C LYS A 20 4.648 -3.379 2.495 1.00 0.25 C ATOM 271 O LYS A 20 3.788 -3.556 3.353 1.00 0.32 O ATOM 272 CB LYS A 20 5.834 -1.585 3.761 1.00 0.57 C ATOM 273 CG LYS A 20 6.425 -0.181 3.795 1.00 1.23 C ATOM 274 CD LYS A 20 6.741 0.259 5.220 1.00 1.33 C ATOM 275 CE LYS A 20 5.502 0.246 6.106 1.00 1.62 C ATOM 276 NZ LYS A 20 5.795 0.743 7.478 1.00 1.70 N ATOM 0 H LYS A 20 3.668 -0.783 2.441 1.00 0.29 H new ATOM 0 HA LYS A 20 6.199 -2.139 1.700 1.00 0.35 H new ATOM 0 HB2 LYS A 20 4.997 -1.632 4.457 1.00 0.57 H new ATOM 0 HB3 LYS A 20 6.584 -2.292 4.116 1.00 0.57 H new ATOM 0 HG2 LYS A 20 7.334 -0.154 3.195 1.00 1.23 H new ATOM 0 HG3 LYS A 20 5.724 0.521 3.344 1.00 1.23 H new ATOM 0 HD2 LYS A 20 7.498 -0.401 5.644 1.00 1.33 H new ATOM 0 HD3 LYS A 20 7.166 1.263 5.204 1.00 1.33 H new ATOM 0 HE2 LYS A 20 4.726 0.864 5.654 1.00 1.62 H new ATOM 0 HE3 LYS A 20 5.108 -0.769 6.164 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 4.926 0.718 8.049 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 6.517 0.138 7.919 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 6.147 1.720 7.425 1.00 1.70 H new ATOM 290 N PRO A 21 4.987 -4.340 1.627 1.00 0.24 N ATOM 291 CA PRO A 21 4.423 -5.690 1.690 1.00 0.30 C ATOM 292 C PRO A 21 4.847 -6.434 2.952 1.00 0.39 C ATOM 293 O PRO A 21 5.973 -6.291 3.425 1.00 0.50 O ATOM 294 CB PRO A 21 5.004 -6.396 0.460 1.00 0.46 C ATOM 295 CG PRO A 21 5.532 -5.310 -0.411 1.00 0.47 C ATOM 296 CD PRO A 21 5.936 -4.200 0.515 1.00 0.35 C ATOM 0 HA PRO A 21 3.334 -5.662 1.709 1.00 0.30 H new ATOM 0 HB2 PRO A 21 5.795 -7.091 0.743 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.240 -6.976 -0.057 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.382 -5.658 -0.998 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.774 -4.973 -1.118 1.00 0.47 H new ATOM 0 HD2 PRO A 21 6.968 -4.307 0.849 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.856 -3.224 0.036 1.00 0.35 H new ATOM 304 N THR A 22 3.938 -7.232 3.488 1.00 0.47 N ATOM 305 CA THR A 22 4.233 -8.070 4.639 1.00 0.67 C ATOM 306 C THR A 22 4.766 -9.428 4.191 1.00 1.03 C ATOM 307 O THR A 22 4.868 -10.361 4.986 1.00 1.75 O ATOM 308 CB THR A 22 2.981 -8.263 5.508 1.00 0.97 C ATOM 309 OG1 THR A 22 1.893 -8.731 4.700 1.00 1.67 O ATOM 310 CG2 THR A 22 2.604 -6.954 6.193 1.00 0.83 C ATOM 0 H THR A 22 2.983 -7.317 3.141 1.00 0.47 H new ATOM 0 HA THR A 22 4.997 -7.568 5.233 1.00 0.67 H new ATOM 0 HB THR A 22 3.197 -9.006 6.276 1.00 0.97 H new ATOM 0 HG1 THR A 22 1.098 -8.853 5.260 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.715 -7.107 6.805 1.00 0.83 H new ATOM 0 HG22 THR A 22 3.428 -6.624 6.826 1.00 0.83 H new ATOM 0 HG23 THR A 22 2.399 -6.194 5.439 1.00 0.83 H new