USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 108 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= 0.0876 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.369 X(o=-0.37,f=0) USER MOD Single : A 14 THR OG1 : rot 116:sc= 1.99 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.043) USER MOD Single : A 22 THR OG1 : rot 34:sc= 0.0281 USER MOD ----------------------------------------------------------------- ATOM 89 N ALA A 8 -2.116 -3.496 -2.743 1.00 0.38 N ATOM 90 CA ALA A 8 -2.564 -4.724 -3.376 1.00 0.26 C ATOM 91 C ALA A 8 -2.571 -5.870 -2.379 1.00 0.32 C ATOM 92 O ALA A 8 -2.244 -5.679 -1.210 1.00 0.44 O ATOM 93 CB ALA A 8 -1.662 -5.057 -4.547 1.00 0.28 C ATOM 0 HA ALA A 8 -3.582 -4.578 -3.738 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -2.003 -5.979 -5.018 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.694 -4.245 -5.273 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.639 -5.187 -4.193 1.00 0.28 H new ATOM 99 N THR A 9 -2.923 -7.062 -2.836 1.00 0.43 N ATOM 100 CA THR A 9 -2.884 -8.236 -1.981 1.00 0.60 C ATOM 101 C THR A 9 -1.437 -8.638 -1.674 1.00 0.52 C ATOM 102 O THR A 9 -1.155 -9.299 -0.672 1.00 0.95 O ATOM 103 CB THR A 9 -3.627 -9.414 -2.629 1.00 0.85 C ATOM 104 OG1 THR A 9 -4.016 -9.067 -3.967 1.00 1.36 O ATOM 105 CG2 THR A 9 -4.855 -9.787 -1.816 1.00 1.67 C ATOM 0 H THR A 9 -3.237 -7.241 -3.790 1.00 0.43 H new ATOM 0 HA THR A 9 -3.384 -7.981 -1.047 1.00 0.60 H new ATOM 0 HB THR A 9 -2.957 -10.273 -2.657 1.00 0.85 H new ATOM 0 HG1 THR A 9 -4.488 -9.822 -4.377 1.00 1.36 H new ATOM 0 HG21 THR A 9 -5.367 -10.623 -2.292 1.00 1.67 H new ATOM 0 HG22 THR A 9 -4.551 -10.073 -0.809 1.00 1.67 H new ATOM 0 HG23 THR A 9 -5.529 -8.932 -1.762 1.00 1.67 H new ATOM 113 N GLY A 10 -0.525 -8.221 -2.546 1.00 0.26 N ATOM 114 CA GLY A 10 0.887 -8.441 -2.318 1.00 0.25 C ATOM 115 C GLY A 10 1.610 -7.136 -2.053 1.00 0.22 C ATOM 116 O GLY A 10 2.837 -7.060 -2.138 1.00 0.34 O ATOM 0 H GLY A 10 -0.744 -7.731 -3.413 1.00 0.26 H new ATOM 0 HA2 GLY A 10 1.021 -9.112 -1.470 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.326 -8.933 -3.186 1.00 0.25 H new ATOM 120 N TYR A 11 0.840 -6.102 -1.730 1.00 0.14 N ATOM 121 CA TYR A 11 1.399 -4.782 -1.484 1.00 0.14 C ATOM 122 C TYR A 11 0.773 -4.147 -0.256 1.00 0.19 C ATOM 123 O TYR A 11 -0.175 -4.669 0.321 1.00 0.39 O ATOM 124 CB TYR A 11 1.186 -3.862 -2.684 1.00 0.17 C ATOM 125 CG TYR A 11 2.103 -4.134 -3.857 1.00 0.17 C ATOM 126 CD1 TYR A 11 1.744 -5.050 -4.831 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.325 -3.487 -3.986 1.00 0.27 C ATOM 128 CE1 TYR A 11 2.570 -5.319 -5.900 1.00 0.39 C ATOM 129 CE2 TYR A 11 4.163 -3.750 -5.056 1.00 0.31 C ATOM 130 CZ TYR A 11 3.794 -4.593 -6.014 1.00 0.31 C ATOM 131 OH TYR A 11 4.599 -4.936 -7.084 1.00 0.41 O ATOM 0 H TYR A 11 -0.174 -6.155 -1.633 1.00 0.14 H new ATOM 0 HA TYR A 11 2.468 -4.911 -1.317 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.153 -3.956 -3.018 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.325 -2.830 -2.363 1.00 0.17 H new ATOM 0 HD1 TYR A 11 0.797 -5.564 -4.751 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.626 -2.767 -3.240 1.00 0.27 H new ATOM 0 HE1 TYR A 11 2.298 -6.062 -6.635 1.00 0.39 H new ATOM 0 HE2 TYR A 11 5.126 -3.265 -5.112 1.00 0.31 H new ATOM 0 HH TYR A 11 5.409 -4.384 -7.074 1.00 0.41 H new ATOM 141 N GLN A 12 1.310 -3.010 0.129 1.00 0.15 N ATOM 142 CA GLN A 12 0.833 -2.279 1.279 1.00 0.21 C ATOM 143 C GLN A 12 1.039 -0.793 1.037 1.00 0.19 C ATOM 144 O GLN A 12 1.670 -0.417 0.052 1.00 0.23 O ATOM 145 CB GLN A 12 1.592 -2.736 2.524 1.00 0.34 C ATOM 146 CG GLN A 12 3.042 -2.268 2.566 1.00 1.14 C ATOM 147 CD GLN A 12 3.841 -2.909 3.686 1.00 1.18 C ATOM 148 OE1 GLN A 12 3.867 -2.408 4.807 1.00 1.35 O ATOM 149 NE2 GLN A 12 4.526 -3.998 3.378 1.00 1.89 N ATOM 0 H GLN A 12 2.093 -2.566 -0.350 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.229 -2.469 1.435 1.00 0.21 H new ATOM 0 HB2 GLN A 12 1.075 -2.367 3.410 1.00 0.34 H new ATOM 0 HB3 GLN A 12 1.570 -3.825 2.573 1.00 0.34 H new ATOM 0 HG2 GLN A 12 3.519 -2.494 1.612 1.00 1.14 H new ATOM 0 HG3 GLN A 12 3.065 -1.185 2.685 1.00 1.14 H new ATOM 0 HE21 GLN A 12 4.476 -4.382 2.434 1.00 1.89 H new ATOM 0 HE22 GLN A 12 5.104 -4.454 4.084 1.00 1.89 H new ATOM 158 N ARG A 13 0.515 0.045 1.910 1.00 0.29 N ATOM 159 CA ARG A 13 0.682 1.478 1.753 1.00 0.28 C ATOM 160 C ARG A 13 1.708 2.000 2.734 1.00 0.28 C ATOM 161 O ARG A 13 1.762 1.586 3.894 1.00 0.54 O ATOM 162 CB ARG A 13 -0.639 2.240 1.916 1.00 0.47 C ATOM 163 CG ARG A 13 -1.333 2.019 3.247 1.00 1.48 C ATOM 164 CD ARG A 13 -2.559 2.908 3.372 1.00 1.60 C ATOM 165 NE ARG A 13 -3.495 2.720 2.262 1.00 1.99 N ATOM 166 CZ ARG A 13 -4.085 3.721 1.606 1.00 2.42 C ATOM 167 NH1 ARG A 13 -3.868 4.984 1.969 1.00 2.41 N ATOM 168 NH2 ARG A 13 -4.892 3.458 0.592 1.00 3.36 N ATOM 0 H ARG A 13 -0.025 -0.237 2.728 1.00 0.29 H new ATOM 0 HA ARG A 13 1.033 1.650 0.736 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -0.446 3.306 1.794 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -1.316 1.944 1.114 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -1.626 0.973 3.340 1.00 1.48 H new ATOM 0 HG3 ARG A 13 -0.641 2.230 4.062 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -3.066 2.694 4.313 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -2.247 3.952 3.409 1.00 1.60 H new ATOM 0 HE ARG A 13 -3.709 1.766 1.973 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -3.248 5.190 2.752 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -4.322 5.745 1.464 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -5.062 2.492 0.313 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -5.344 4.221 0.089 1.00 3.36 H new ATOM 182 N THR A 14 2.527 2.897 2.244 1.00 0.17 N ATOM 183 CA THR A 14 3.484 3.589 3.064 1.00 0.31 C ATOM 184 C THR A 14 2.777 4.710 3.822 1.00 0.20 C ATOM 185 O THR A 14 1.547 4.816 3.768 1.00 0.18 O ATOM 186 CB THR A 14 4.590 4.176 2.176 1.00 0.50 C ATOM 187 OG1 THR A 14 4.001 5.071 1.224 1.00 0.51 O ATOM 188 CG2 THR A 14 5.321 3.057 1.442 1.00 0.70 C ATOM 0 H THR A 14 2.547 3.167 1.261 1.00 0.17 H new ATOM 0 HA THR A 14 3.930 2.895 3.777 1.00 0.31 H new ATOM 0 HB THR A 14 5.305 4.715 2.798 1.00 0.50 H new ATOM 0 HG1 THR A 14 4.324 5.982 1.388 1.00 0.51 H new ATOM 0 HG21 THR A 14 6.104 3.484 0.815 1.00 0.70 H new ATOM 0 HG22 THR A 14 5.768 2.377 2.167 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.615 2.509 0.818 1.00 0.70 H new ATOM 196 N ALA A 15 3.539 5.552 4.512 1.00 0.32 N ATOM 197 CA ALA A 15 2.966 6.679 5.242 1.00 0.33 C ATOM 198 C ALA A 15 2.181 7.592 4.301 1.00 0.35 C ATOM 199 O ALA A 15 1.179 8.191 4.686 1.00 0.73 O ATOM 200 CB ALA A 15 4.066 7.459 5.954 1.00 0.56 C ATOM 0 H ALA A 15 4.554 5.476 4.582 1.00 0.32 H new ATOM 0 HA ALA A 15 2.274 6.291 5.990 1.00 0.33 H new ATOM 0 HB1 ALA A 15 3.626 8.297 6.495 1.00 0.56 H new ATOM 0 HB2 ALA A 15 4.580 6.803 6.657 1.00 0.56 H new ATOM 0 HB3 ALA A 15 4.779 7.835 5.220 1.00 0.56 H new ATOM 206 N ASP A 16 2.625 7.666 3.055 1.00 0.39 N ATOM 207 CA ASP A 16 1.999 8.537 2.071 1.00 0.54 C ATOM 208 C ASP A 16 1.024 7.776 1.173 1.00 0.52 C ATOM 209 O ASP A 16 0.205 8.381 0.485 1.00 0.85 O ATOM 210 CB ASP A 16 3.068 9.224 1.224 1.00 0.79 C ATOM 211 CG ASP A 16 3.834 8.246 0.360 1.00 1.57 C ATOM 212 OD1 ASP A 16 4.679 7.502 0.905 1.00 2.45 O ATOM 213 OD2 ASP A 16 3.583 8.210 -0.864 1.00 2.08 O ATOM 0 H ASP A 16 3.418 7.132 2.701 1.00 0.39 H new ATOM 0 HA ASP A 16 1.426 9.289 2.613 1.00 0.54 H new ATOM 0 HB2 ASP A 16 2.598 9.975 0.589 1.00 0.79 H new ATOM 0 HB3 ASP A 16 3.764 9.750 1.878 1.00 0.79 H new ATOM 218 N GLY A 17 1.091 6.453 1.194 1.00 0.25 N ATOM 219 CA GLY A 17 0.170 5.674 0.391 1.00 0.33 C ATOM 220 C GLY A 17 0.811 5.066 -0.837 1.00 0.29 C ATOM 221 O GLY A 17 0.115 4.668 -1.775 1.00 0.41 O ATOM 0 H GLY A 17 1.757 5.910 1.744 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.251 4.877 1.004 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.659 6.310 0.082 1.00 0.33 H new ATOM 225 N ARG A 18 2.133 4.986 -0.840 1.00 0.25 N ATOM 226 CA ARG A 18 2.854 4.342 -1.928 1.00 0.29 C ATOM 227 C ARG A 18 2.812 2.833 -1.731 1.00 0.24 C ATOM 228 O ARG A 18 2.899 2.348 -0.600 1.00 0.40 O ATOM 229 CB ARG A 18 4.300 4.841 -1.980 1.00 0.41 C ATOM 230 CG ARG A 18 5.068 4.406 -3.220 1.00 1.25 C ATOM 231 CD ARG A 18 6.469 4.993 -3.224 1.00 1.66 C ATOM 232 NE ARG A 18 7.195 4.683 -4.457 1.00 2.09 N ATOM 233 CZ ARG A 18 8.203 5.411 -4.937 1.00 2.82 C ATOM 234 NH1 ARG A 18 8.627 6.482 -4.267 1.00 3.23 N ATOM 235 NH2 ARG A 18 8.790 5.066 -6.080 1.00 3.63 N ATOM 0 H ARG A 18 2.729 5.359 -0.101 1.00 0.25 H new ATOM 0 HA ARG A 18 2.379 4.593 -2.877 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.298 5.930 -1.931 1.00 0.41 H new ATOM 0 HB3 ARG A 18 4.828 4.483 -1.096 1.00 0.41 H new ATOM 0 HG2 ARG A 18 5.125 3.318 -3.254 1.00 1.25 H new ATOM 0 HG3 ARG A 18 4.533 4.725 -4.114 1.00 1.25 H new ATOM 0 HD2 ARG A 18 6.408 6.074 -3.102 1.00 1.66 H new ATOM 0 HD3 ARG A 18 7.025 4.607 -2.370 1.00 1.66 H new ATOM 0 HE ARG A 18 6.911 3.856 -4.983 1.00 2.09 H new ATOM 0 HH11 ARG A 18 8.180 6.744 -3.388 1.00 3.23 H new ATOM 0 HH12 ARG A 18 9.398 7.040 -4.633 1.00 3.23 H new ATOM 0 HH21 ARG A 18 8.469 4.243 -6.590 1.00 3.63 H new ATOM 0 HH22 ARG A 18 9.561 5.624 -6.446 1.00 3.63 H new ATOM 249 N CYS A 19 2.665 2.093 -2.814 1.00 0.15 N ATOM 250 CA CYS A 19 2.500 0.653 -2.723 1.00 0.19 C ATOM 251 C CYS A 19 3.841 -0.061 -2.568 1.00 0.21 C ATOM 252 O CYS A 19 4.649 -0.110 -3.495 1.00 0.37 O ATOM 253 CB CYS A 19 1.748 0.132 -3.946 1.00 0.27 C ATOM 254 SG CYS A 19 0.113 0.914 -4.173 1.00 0.32 S ATOM 0 H CYS A 19 2.656 2.463 -3.764 1.00 0.15 H new ATOM 0 HA CYS A 19 1.914 0.438 -1.829 1.00 0.19 H new ATOM 0 HB2 CYS A 19 2.353 0.304 -4.837 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.618 -0.946 -3.852 1.00 0.27 H new ATOM 0 HG CYS A 19 -0.460 0.422 -5.231 1.00 0.32 H new ATOM 259 N LYS A 20 4.066 -0.602 -1.380 1.00 0.17 N ATOM 260 CA LYS A 20 5.290 -1.332 -1.075 1.00 0.23 C ATOM 261 C LYS A 20 4.968 -2.815 -0.918 1.00 0.15 C ATOM 262 O LYS A 20 3.956 -3.161 -0.319 1.00 0.14 O ATOM 263 CB LYS A 20 5.904 -0.777 0.215 1.00 0.38 C ATOM 264 CG LYS A 20 7.413 -0.927 0.311 1.00 0.90 C ATOM 265 CD LYS A 20 8.121 -0.131 -0.775 1.00 1.14 C ATOM 266 CE LYS A 20 9.614 0.003 -0.497 1.00 1.79 C ATOM 267 NZ LYS A 20 10.283 -1.315 -0.336 1.00 2.61 N ATOM 0 H LYS A 20 3.409 -0.548 -0.602 1.00 0.17 H new ATOM 0 HA LYS A 20 6.008 -1.212 -1.887 1.00 0.23 H new ATOM 0 HB2 LYS A 20 5.651 0.280 0.297 1.00 0.38 H new ATOM 0 HB3 LYS A 20 5.447 -1.281 1.066 1.00 0.38 H new ATOM 0 HG2 LYS A 20 7.752 -0.590 1.291 1.00 0.90 H new ATOM 0 HG3 LYS A 20 7.681 -1.980 0.226 1.00 0.90 H new ATOM 0 HD2 LYS A 20 7.973 -0.619 -1.738 1.00 1.14 H new ATOM 0 HD3 LYS A 20 7.675 0.861 -0.848 1.00 1.14 H new ATOM 0 HE2 LYS A 20 10.085 0.549 -1.315 1.00 1.79 H new ATOM 0 HE3 LYS A 20 9.761 0.594 0.407 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 11.314 -1.179 -0.301 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 9.963 -1.761 0.547 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 10.041 -1.928 -1.141 1.00 2.61 H new ATOM 281 N PRO A 21 5.799 -3.706 -1.487 1.00 0.17 N ATOM 282 CA PRO A 21 5.596 -5.158 -1.387 1.00 0.19 C ATOM 283 C PRO A 21 5.478 -5.629 0.060 1.00 0.27 C ATOM 284 O PRO A 21 6.159 -5.111 0.949 1.00 0.42 O ATOM 285 CB PRO A 21 6.850 -5.750 -2.038 1.00 0.33 C ATOM 286 CG PRO A 21 7.350 -4.683 -2.941 1.00 0.41 C ATOM 287 CD PRO A 21 6.988 -3.374 -2.289 1.00 0.29 C ATOM 0 HA PRO A 21 4.668 -5.467 -1.867 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.596 -6.016 -1.289 1.00 0.33 H new ATOM 0 HB3 PRO A 21 6.616 -6.659 -2.592 1.00 0.33 H new ATOM 0 HG2 PRO A 21 8.428 -4.764 -3.079 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.896 -4.765 -3.928 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.800 -2.998 -1.666 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.771 -2.604 -3.029 1.00 0.29 H new ATOM 295 N THR A 22 4.598 -6.592 0.301 1.00 0.37 N ATOM 296 CA THR A 22 4.422 -7.137 1.637 1.00 0.53 C ATOM 297 C THR A 22 5.335 -8.332 1.859 1.00 0.70 C ATOM 298 O THR A 22 5.367 -9.265 1.053 1.00 1.32 O ATOM 299 CB THR A 22 2.957 -7.544 1.897 1.00 0.67 C ATOM 300 OG1 THR A 22 2.453 -8.319 0.800 1.00 0.84 O ATOM 301 CG2 THR A 22 2.091 -6.312 2.098 1.00 0.81 C ATOM 0 H THR A 22 3.998 -7.010 -0.410 1.00 0.37 H new ATOM 0 HA THR A 22 4.688 -6.350 2.342 1.00 0.53 H new ATOM 0 HB THR A 22 2.925 -8.149 2.803 1.00 0.67 H new ATOM 0 HG1 THR A 22 3.174 -8.869 0.430 1.00 0.84 H new ATOM 0 HG21 THR A 22 1.061 -6.617 2.280 1.00 0.81 H new ATOM 0 HG22 THR A 22 2.458 -5.745 2.953 1.00 0.81 H new ATOM 0 HG23 THR A 22 2.132 -5.689 1.205 1.00 0.81 H new