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 Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -137:sc= -0.0891 (180deg=-1.22) USER MOD Single : A 14 THR OG1 : rot 151:sc= -0.239 USER MOD Single : A 20 LYS NZ :NH3+ -131:sc= 0.111 (180deg=-0.0587) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.014 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.219 -0.944 0.580 1.00 0.79 N ATOM 77 CA CYS A 7 -2.025 -0.739 -0.846 1.00 0.57 C ATOM 78 C CYS A 7 -2.517 -1.962 -1.624 1.00 0.39 C ATOM 79 O CYS A 7 -3.666 -2.014 -2.055 1.00 0.42 O ATOM 80 CB CYS A 7 -0.543 -0.471 -1.140 1.00 0.53 C ATOM 81 SG CYS A 7 -0.179 0.061 -2.841 1.00 0.84 S ATOM 0 HA CYS A 7 -2.604 0.128 -1.164 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.184 0.294 -0.452 1.00 0.53 H new ATOM 0 HB3 CYS A 7 0.023 -1.379 -0.930 1.00 0.53 H new ATOM 86 N LEU A 8 -1.640 -2.947 -1.795 1.00 0.39 N ATOM 87 CA LEU A 8 -2.007 -4.199 -2.450 1.00 0.33 C ATOM 88 C LEU A 8 -2.462 -5.233 -1.420 1.00 0.26 C ATOM 89 O LEU A 8 -2.630 -4.907 -0.247 1.00 0.31 O ATOM 90 CB LEU A 8 -0.831 -4.740 -3.264 1.00 0.51 C ATOM 91 CG LEU A 8 -0.354 -3.836 -4.401 1.00 0.80 C ATOM 92 CD1 LEU A 8 0.831 -4.467 -5.113 1.00 1.33 C ATOM 93 CD2 LEU A 8 -1.488 -3.566 -5.379 1.00 1.36 C ATOM 0 H LEU A 8 -0.668 -2.902 -1.488 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.837 -4.001 -3.128 1.00 0.33 H new ATOM 0 HB2 LEU A 8 0.006 -4.919 -2.589 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.114 -5.705 -3.684 1.00 0.51 H new ATOM 0 HG LEU A 8 -0.035 -2.883 -3.979 1.00 0.80 H new ATOM 0 HD11 LEU A 8 1.161 -3.813 -5.920 1.00 1.33 H new ATOM 0 HD12 LEU A 8 1.647 -4.609 -4.405 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.536 -5.432 -5.525 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -1.130 -2.921 -6.182 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -1.838 -4.509 -5.800 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -2.309 -3.075 -4.857 1.00 1.36 H new ATOM 105 N THR A 9 -2.615 -6.480 -1.870 1.00 0.32 N ATOM 106 CA THR A 9 -3.117 -7.580 -1.039 1.00 0.43 C ATOM 107 C THR A 9 -2.395 -7.682 0.314 1.00 0.57 C ATOM 108 O THR A 9 -3.026 -7.896 1.351 1.00 1.35 O ATOM 109 CB THR A 9 -3.002 -8.922 -1.802 1.00 0.52 C ATOM 110 OG1 THR A 9 -3.584 -9.991 -1.044 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.546 -9.245 -2.137 1.00 0.65 C ATOM 0 H THR A 9 -2.393 -6.758 -2.826 1.00 0.32 H new ATOM 0 HA THR A 9 -4.164 -7.363 -0.828 1.00 0.43 H new ATOM 0 HB THR A 9 -3.552 -8.817 -2.737 1.00 0.52 H new ATOM 0 HG1 THR A 9 -3.502 -10.829 -1.545 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.498 -10.193 -2.673 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.132 -8.454 -2.762 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.968 -9.319 -1.216 1.00 0.65 H new ATOM 119 N GLY A 10 -1.082 -7.518 0.305 1.00 0.36 N ATOM 120 CA GLY A 10 -0.317 -7.588 1.527 1.00 0.30 C ATOM 121 C GLY A 10 0.648 -6.438 1.625 1.00 0.20 C ATOM 122 O GLY A 10 1.778 -6.595 2.073 1.00 0.29 O ATOM 0 H GLY A 10 -0.531 -7.337 -0.534 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.991 -7.576 2.384 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.230 -8.530 1.565 1.00 0.30 H new ATOM 126 N PHE A 11 0.198 -5.279 1.174 1.00 0.18 N ATOM 127 CA PHE A 11 1.028 -4.090 1.165 1.00 0.15 C ATOM 128 C PHE A 11 0.451 -3.031 2.083 1.00 0.21 C ATOM 129 O PHE A 11 -0.717 -2.675 1.967 1.00 0.35 O ATOM 130 CB PHE A 11 1.136 -3.508 -0.248 1.00 0.20 C ATOM 131 CG PHE A 11 2.066 -4.253 -1.167 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.879 -5.598 -1.443 1.00 0.29 C ATOM 133 CD2 PHE A 11 3.122 -3.592 -1.770 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.728 -6.269 -2.303 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.975 -4.258 -2.628 1.00 0.42 C ATOM 136 CZ PHE A 11 3.778 -5.599 -2.894 1.00 0.42 C ATOM 0 H PHE A 11 -0.743 -5.138 0.808 1.00 0.18 H new ATOM 0 HA PHE A 11 2.019 -4.380 1.514 1.00 0.15 H new ATOM 0 HB2 PHE A 11 0.142 -3.490 -0.696 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.471 -2.473 -0.175 1.00 0.20 H new ATOM 0 HD1 PHE A 11 1.060 -6.129 -0.980 1.00 0.29 H new ATOM 0 HD2 PHE A 11 3.281 -2.543 -1.567 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.569 -7.317 -2.512 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.796 -3.730 -3.091 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.445 -6.122 -3.564 1.00 0.42 H new ATOM 146 N MET A 12 1.265 -2.523 2.982 1.00 0.22 N ATOM 147 CA MET A 12 0.862 -1.413 3.814 1.00 0.32 C ATOM 148 C MET A 12 1.128 -0.111 3.083 1.00 0.28 C ATOM 149 O MET A 12 2.280 0.281 2.905 1.00 0.28 O ATOM 150 CB MET A 12 1.618 -1.419 5.143 1.00 0.46 C ATOM 151 CG MET A 12 1.281 -0.241 6.043 1.00 1.00 C ATOM 152 SD MET A 12 2.176 -0.286 7.609 1.00 1.85 S ATOM 153 CE MET A 12 1.475 -1.752 8.366 1.00 2.55 C ATOM 0 H MET A 12 2.211 -2.862 3.155 1.00 0.22 H new ATOM 0 HA MET A 12 -0.203 -1.510 4.026 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.396 -2.345 5.673 1.00 0.46 H new ATOM 0 HB3 MET A 12 2.689 -1.416 4.942 1.00 0.46 H new ATOM 0 HG2 MET A 12 1.514 0.688 5.522 1.00 1.00 H new ATOM 0 HG3 MET A 12 0.209 -0.235 6.241 1.00 1.00 H new ATOM 0 HE1 MET A 12 1.271 -1.556 9.419 1.00 2.55 H new ATOM 0 HE2 MET A 12 0.546 -2.015 7.859 1.00 2.55 H new ATOM 0 HE3 MET A 12 2.181 -2.578 8.281 1.00 2.55 H new ATOM 163 N ARG A 13 0.069 0.529 2.613 1.00 0.30 N ATOM 164 CA ARG A 13 0.197 1.842 2.015 1.00 0.30 C ATOM 165 C ARG A 13 0.299 2.881 3.110 1.00 0.29 C ATOM 166 O ARG A 13 -0.647 3.100 3.864 1.00 0.46 O ATOM 167 CB ARG A 13 -0.988 2.172 1.110 1.00 0.43 C ATOM 168 CG ARG A 13 -0.934 3.584 0.548 1.00 0.53 C ATOM 169 CD ARG A 13 -2.209 3.932 -0.195 1.00 0.67 C ATOM 170 NE ARG A 13 -3.389 3.781 0.652 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.550 3.276 0.228 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.694 2.902 -1.038 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.564 3.145 1.072 1.00 1.65 N ATOM 0 H ARG A 13 -0.882 0.161 2.635 1.00 0.30 H new ATOM 0 HA ARG A 13 1.097 1.846 1.400 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.017 1.460 0.285 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.913 2.046 1.672 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.778 4.295 1.360 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -0.082 3.677 -0.125 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -2.150 4.959 -0.557 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.306 3.291 -1.071 1.00 0.67 H new ATOM 0 HE ARG A 13 -3.322 4.079 1.625 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -3.916 3.000 -1.690 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -5.583 2.517 -1.358 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -5.457 3.430 2.046 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -6.451 2.759 0.748 1.00 1.65 H new ATOM 187 N THR A 14 1.453 3.494 3.200 1.00 0.20 N ATOM 188 CA THR A 14 1.688 4.535 4.172 1.00 0.24 C ATOM 189 C THR A 14 1.079 5.853 3.694 1.00 0.19 C ATOM 190 O THR A 14 0.856 6.037 2.498 1.00 0.20 O ATOM 191 CB THR A 14 3.197 4.712 4.402 1.00 0.34 C ATOM 192 OG1 THR A 14 3.838 4.999 3.159 1.00 0.72 O ATOM 193 CG2 THR A 14 3.812 3.458 5.002 1.00 0.72 C ATOM 0 H THR A 14 2.254 3.287 2.604 1.00 0.20 H new ATOM 0 HA THR A 14 1.216 4.247 5.111 1.00 0.24 H new ATOM 0 HB THR A 14 3.340 5.537 5.100 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.639 5.540 3.321 1.00 0.72 H new ATOM 0 HG21 THR A 14 4.880 3.613 5.153 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.337 3.242 5.959 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.660 2.618 4.324 1.00 0.72 H new ATOM 201 N PRO A 15 0.754 6.763 4.624 1.00 0.27 N ATOM 202 CA PRO A 15 0.263 8.110 4.298 1.00 0.29 C ATOM 203 C PRO A 15 1.161 8.863 3.311 1.00 0.29 C ATOM 204 O PRO A 15 0.700 9.770 2.619 1.00 0.46 O ATOM 205 CB PRO A 15 0.258 8.818 5.651 1.00 0.45 C ATOM 206 CG PRO A 15 0.072 7.728 6.646 1.00 0.75 C ATOM 207 CD PRO A 15 0.770 6.522 6.076 1.00 0.42 C ATOM 0 HA PRO A 15 -0.709 8.069 3.806 1.00 0.29 H new ATOM 0 HB2 PRO A 15 1.192 9.354 5.821 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.546 9.551 5.712 1.00 0.45 H new ATOM 0 HG2 PRO A 15 0.496 8.004 7.611 1.00 0.75 H new ATOM 0 HG3 PRO A 15 -0.986 7.525 6.809 1.00 0.75 H new ATOM 0 HD2 PRO A 15 1.788 6.432 6.456 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.250 5.599 6.334 1.00 0.42 H new ATOM 215 N ASP A 16 2.435 8.491 3.241 1.00 0.29 N ATOM 216 CA ASP A 16 3.356 9.136 2.311 1.00 0.42 C ATOM 217 C ASP A 16 3.300 8.471 0.934 1.00 0.37 C ATOM 218 O ASP A 16 4.063 8.824 0.032 1.00 0.60 O ATOM 219 CB ASP A 16 4.791 9.124 2.853 1.00 0.64 C ATOM 220 CG ASP A 16 5.333 7.729 3.080 1.00 1.29 C ATOM 221 OD1 ASP A 16 4.989 7.107 4.104 1.00 1.86 O ATOM 222 OD2 ASP A 16 6.098 7.241 2.224 1.00 1.99 O ATOM 0 H ASP A 16 2.851 7.754 3.811 1.00 0.29 H new ATOM 0 HA ASP A 16 3.042 10.174 2.204 1.00 0.42 H new ATOM 0 HB2 ASP A 16 5.441 9.649 2.153 1.00 0.64 H new ATOM 0 HB3 ASP A 16 4.822 9.676 3.793 1.00 0.64 H new ATOM 227 N GLY A 17 2.386 7.516 0.778 1.00 0.27 N ATOM 228 CA GLY A 17 2.146 6.907 -0.515 1.00 0.34 C ATOM 229 C GLY A 17 3.110 5.787 -0.849 1.00 0.35 C ATOM 230 O GLY A 17 3.367 5.512 -2.019 1.00 0.66 O ATOM 0 H GLY A 17 1.804 7.152 1.533 1.00 0.27 H new ATOM 0 HA2 GLY A 17 1.128 6.518 -0.540 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.213 7.674 -1.286 1.00 0.34 H new ATOM 234 N ARG A 18 3.646 5.136 0.165 1.00 0.26 N ATOM 235 CA ARG A 18 4.581 4.052 -0.059 1.00 0.27 C ATOM 236 C ARG A 18 3.923 2.705 0.207 1.00 0.25 C ATOM 237 O ARG A 18 3.377 2.464 1.285 1.00 0.46 O ATOM 238 CB ARG A 18 5.815 4.238 0.819 1.00 0.41 C ATOM 239 CG ARG A 18 6.866 3.160 0.635 1.00 1.37 C ATOM 240 CD ARG A 18 8.264 3.748 0.589 1.00 1.54 C ATOM 241 NE ARG A 18 8.433 4.628 -0.568 1.00 1.94 N ATOM 242 CZ ARG A 18 9.601 5.119 -0.980 1.00 2.66 C ATOM 243 NH1 ARG A 18 10.718 4.865 -0.302 1.00 2.99 N ATOM 244 NH2 ARG A 18 9.646 5.870 -2.073 1.00 3.54 N ATOM 0 H ARG A 18 3.452 5.337 1.146 1.00 0.26 H new ATOM 0 HA ARG A 18 4.891 4.069 -1.104 1.00 0.27 H new ATOM 0 HB2 ARG A 18 6.261 5.208 0.601 1.00 0.41 H new ATOM 0 HB3 ARG A 18 5.506 4.257 1.864 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.799 2.442 1.452 1.00 1.37 H new ATOM 0 HG3 ARG A 18 6.670 2.613 -0.287 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.456 4.307 1.505 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.998 2.943 0.547 1.00 1.54 H new ATOM 0 HE ARG A 18 7.598 4.883 -1.096 1.00 1.94 H new ATOM 0 HH11 ARG A 18 10.684 4.290 0.540 1.00 2.99 H new ATOM 0 HH12 ARG A 18 11.608 5.245 -0.625 1.00 2.99 H new ATOM 0 HH21 ARG A 18 8.790 6.068 -2.591 1.00 3.54 H new ATOM 0 HH22 ARG A 18 10.536 6.250 -2.395 1.00 3.54 H new ATOM 258 N CYS A 19 3.959 1.840 -0.792 1.00 0.27 N ATOM 259 CA CYS A 19 3.383 0.513 -0.683 1.00 0.38 C ATOM 260 C CYS A 19 4.453 -0.504 -0.283 1.00 0.30 C ATOM 261 O CYS A 19 5.168 -1.038 -1.133 1.00 0.38 O ATOM 262 CB CYS A 19 2.740 0.097 -2.012 1.00 0.57 C ATOM 263 SG CYS A 19 1.456 1.244 -2.623 1.00 0.70 S ATOM 0 H CYS A 19 4.386 2.037 -1.697 1.00 0.27 H new ATOM 0 HA CYS A 19 2.614 0.537 0.089 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.521 0.010 -2.767 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.299 -0.893 -1.894 1.00 0.57 H new ATOM 268 N LYS A 20 4.573 -0.755 1.015 1.00 0.29 N ATOM 269 CA LYS A 20 5.540 -1.724 1.515 1.00 0.35 C ATOM 270 C LYS A 20 4.825 -2.972 2.029 1.00 0.25 C ATOM 271 O LYS A 20 3.928 -2.879 2.863 1.00 0.32 O ATOM 272 CB LYS A 20 6.411 -1.094 2.617 1.00 0.57 C ATOM 273 CG LYS A 20 5.638 -0.625 3.842 1.00 1.23 C ATOM 274 CD LYS A 20 6.511 0.199 4.776 1.00 1.33 C ATOM 275 CE LYS A 20 5.800 0.492 6.091 1.00 1.62 C ATOM 276 NZ LYS A 20 5.708 -0.712 6.959 1.00 1.70 N ATOM 0 H LYS A 20 4.014 -0.302 1.739 1.00 0.29 H new ATOM 0 HA LYS A 20 6.194 -2.021 0.695 1.00 0.35 H new ATOM 0 HB2 LYS A 20 7.159 -1.822 2.932 1.00 0.57 H new ATOM 0 HB3 LYS A 20 6.950 -0.245 2.196 1.00 0.57 H new ATOM 0 HG2 LYS A 20 4.781 -0.030 3.526 1.00 1.23 H new ATOM 0 HG3 LYS A 20 5.246 -1.489 4.378 1.00 1.23 H new ATOM 0 HD2 LYS A 20 7.440 -0.336 4.975 1.00 1.33 H new ATOM 0 HD3 LYS A 20 6.781 1.137 4.290 1.00 1.33 H new ATOM 0 HE2 LYS A 20 6.332 1.281 6.622 1.00 1.62 H new ATOM 0 HE3 LYS A 20 4.797 0.867 5.885 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 4.731 -0.823 7.297 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 5.984 -1.554 6.415 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 6.345 -0.602 7.773 1.00 1.70 H new ATOM 290 N PRO A 21 5.185 -4.155 1.506 1.00 0.24 N ATOM 291 CA PRO A 21 4.581 -5.427 1.928 1.00 0.30 C ATOM 292 C PRO A 21 4.720 -5.667 3.429 1.00 0.39 C ATOM 293 O PRO A 21 5.784 -5.445 4.018 1.00 0.50 O ATOM 294 CB PRO A 21 5.363 -6.481 1.143 1.00 0.46 C ATOM 295 CG PRO A 21 5.900 -5.749 -0.037 1.00 0.47 C ATOM 296 CD PRO A 21 6.201 -4.362 0.457 1.00 0.35 C ATOM 0 HA PRO A 21 3.509 -5.447 1.734 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.166 -6.908 1.744 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.720 -7.306 0.838 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.798 -6.232 -0.424 1.00 0.47 H new ATOM 0 HG3 PRO A 21 5.174 -5.728 -0.850 1.00 0.47 H new ATOM 0 HD2 PRO A 21 7.213 -4.286 0.855 1.00 0.35 H new ATOM 0 HD3 PRO A 21 6.115 -3.623 -0.339 1.00 0.35 H new ATOM 304 N THR A 22 3.631 -6.110 4.031 1.00 0.47 N ATOM 305 CA THR A 22 3.578 -6.361 5.459 1.00 0.67 C ATOM 306 C THR A 22 4.102 -7.754 5.787 1.00 1.03 C ATOM 307 O THR A 22 4.821 -7.952 6.768 1.00 1.75 O ATOM 308 CB THR A 22 2.131 -6.233 5.973 1.00 0.97 C ATOM 309 OG1 THR A 22 1.250 -7.021 5.162 1.00 1.67 O ATOM 310 CG2 THR A 22 1.672 -4.787 5.950 1.00 0.83 C ATOM 0 H THR A 22 2.757 -6.306 3.542 1.00 0.47 H new ATOM 0 HA THR A 22 4.208 -5.619 5.950 1.00 0.67 H new ATOM 0 HB THR A 22 2.106 -6.593 7.001 1.00 0.97 H new ATOM 0 HG1 THR A 22 0.333 -6.935 5.497 1.00 1.67 H new ATOM 0 HG21 THR A 22 0.648 -4.725 6.318 1.00 0.83 H new ATOM 0 HG22 THR A 22 2.323 -4.188 6.587 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.715 -4.408 4.929 1.00 0.83 H new