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=2.25e-05 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 THR OG1 : rot 160:sc= -0.299 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= 0.645 (180deg=0.232) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.115 USER MOD ----------------------------------------------------------------- ATOM 89 N ALA A 8 -2.219 -3.813 -2.940 1.00 0.38 N ATOM 90 CA ALA A 8 -2.530 -5.061 -3.624 1.00 0.26 C ATOM 91 C ALA A 8 -2.461 -6.232 -2.652 1.00 0.32 C ATOM 92 O ALA A 8 -2.233 -6.033 -1.460 1.00 0.44 O ATOM 93 CB ALA A 8 -1.565 -5.266 -4.776 1.00 0.28 C ATOM 0 HA ALA A 8 -3.545 -5.008 -4.019 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.800 -6.200 -5.286 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.655 -4.437 -5.478 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.545 -5.308 -4.393 1.00 0.28 H new ATOM 99 N THR A 9 -2.625 -7.447 -3.167 1.00 0.43 N ATOM 100 CA THR A 9 -2.499 -8.651 -2.349 1.00 0.60 C ATOM 101 C THR A 9 -1.136 -8.699 -1.657 1.00 0.52 C ATOM 102 O THR A 9 -1.029 -9.057 -0.483 1.00 0.95 O ATOM 103 CB THR A 9 -2.667 -9.909 -3.219 1.00 0.85 C ATOM 104 OG1 THR A 9 -3.826 -9.770 -4.048 1.00 1.36 O ATOM 105 CG2 THR A 9 -2.801 -11.151 -2.352 1.00 1.67 C ATOM 0 H THR A 9 -2.845 -7.625 -4.147 1.00 0.43 H new ATOM 0 HA THR A 9 -3.282 -8.623 -1.592 1.00 0.60 H new ATOM 0 HB THR A 9 -1.781 -10.019 -3.844 1.00 0.85 H new ATOM 0 HG1 THR A 9 -3.930 -10.572 -4.602 1.00 1.36 H new ATOM 0 HG21 THR A 9 -2.919 -12.028 -2.988 1.00 1.67 H new ATOM 0 HG22 THR A 9 -1.907 -11.265 -1.739 1.00 1.67 H new ATOM 0 HG23 THR A 9 -3.674 -11.052 -1.706 1.00 1.67 H new ATOM 113 N GLY A 10 -0.099 -8.323 -2.397 1.00 0.26 N ATOM 114 CA GLY A 10 1.234 -8.286 -1.839 1.00 0.25 C ATOM 115 C GLY A 10 1.777 -6.878 -1.752 1.00 0.22 C ATOM 116 O GLY A 10 2.979 -6.665 -1.860 1.00 0.34 O ATOM 0 H GLY A 10 -0.161 -8.043 -3.376 1.00 0.26 H new ATOM 0 HA2 GLY A 10 1.222 -8.731 -0.844 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.900 -8.893 -2.452 1.00 0.25 H new ATOM 120 N TYR A 11 0.886 -5.910 -1.553 1.00 0.14 N ATOM 121 CA TYR A 11 1.281 -4.510 -1.462 1.00 0.14 C ATOM 122 C TYR A 11 0.522 -3.812 -0.343 1.00 0.19 C ATOM 123 O TYR A 11 -0.553 -4.248 0.068 1.00 0.39 O ATOM 124 CB TYR A 11 1.030 -3.774 -2.785 1.00 0.17 C ATOM 125 CG TYR A 11 2.037 -4.067 -3.873 1.00 0.17 C ATOM 126 CD1 TYR A 11 1.870 -5.164 -4.708 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.143 -3.250 -4.074 1.00 0.27 C ATOM 128 CE1 TYR A 11 2.784 -5.449 -5.697 1.00 0.39 C ATOM 129 CE2 TYR A 11 4.062 -3.530 -5.064 1.00 0.31 C ATOM 130 CZ TYR A 11 3.897 -4.591 -5.865 1.00 0.31 C ATOM 131 OH TYR A 11 4.786 -4.904 -6.866 1.00 0.41 O ATOM 0 H TYR A 11 -0.116 -6.072 -1.452 1.00 0.14 H new ATOM 0 HA TYR A 11 2.349 -4.485 -1.246 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.037 -4.037 -3.148 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.025 -2.701 -2.593 1.00 0.17 H new ATOM 0 HD1 TYR A 11 1.009 -5.804 -4.579 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.285 -2.383 -3.446 1.00 0.27 H new ATOM 0 HE1 TYR A 11 2.654 -6.312 -6.333 1.00 0.39 H new ATOM 0 HE2 TYR A 11 4.921 -2.889 -5.194 1.00 0.31 H new ATOM 0 HH TYR A 11 5.507 -4.240 -6.883 1.00 0.41 H new ATOM 141 N GLN A 12 1.084 -2.717 0.131 1.00 0.15 N ATOM 142 CA GLN A 12 0.502 -1.965 1.222 1.00 0.21 C ATOM 143 C GLN A 12 0.778 -0.482 1.033 1.00 0.19 C ATOM 144 O GLN A 12 1.739 -0.120 0.360 1.00 0.23 O ATOM 145 CB GLN A 12 1.099 -2.465 2.542 1.00 0.34 C ATOM 146 CG GLN A 12 0.555 -1.776 3.785 1.00 1.14 C ATOM 147 CD GLN A 12 1.248 -2.230 5.059 1.00 1.18 C ATOM 148 OE1 GLN A 12 0.829 -3.195 5.697 1.00 1.35 O ATOM 149 NE2 GLN A 12 2.308 -1.533 5.447 1.00 1.89 N ATOM 0 H GLN A 12 1.954 -2.326 -0.229 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.578 -2.109 1.241 1.00 0.21 H new ATOM 0 HB2 GLN A 12 0.915 -3.536 2.626 1.00 0.34 H new ATOM 0 HB3 GLN A 12 2.180 -2.329 2.511 1.00 0.34 H new ATOM 0 HG2 GLN A 12 0.671 -0.698 3.678 1.00 1.14 H new ATOM 0 HG3 GLN A 12 -0.514 -1.975 3.867 1.00 1.14 H new ATOM 0 HE21 GLN A 12 2.627 -0.739 4.892 1.00 1.89 H new ATOM 0 HE22 GLN A 12 2.804 -1.792 6.300 1.00 1.89 H new ATOM 158 N ARG A 13 -0.059 0.366 1.621 1.00 0.29 N ATOM 159 CA ARG A 13 0.171 1.804 1.569 1.00 0.28 C ATOM 160 C ARG A 13 1.075 2.211 2.712 1.00 0.28 C ATOM 161 O ARG A 13 0.766 1.988 3.881 1.00 0.54 O ATOM 162 CB ARG A 13 -1.139 2.605 1.634 1.00 0.47 C ATOM 163 CG ARG A 13 -1.942 2.584 0.341 1.00 1.48 C ATOM 164 CD ARG A 13 -3.344 3.135 0.535 1.00 1.60 C ATOM 165 NE ARG A 13 -4.210 2.198 1.251 1.00 1.99 N ATOM 166 CZ ARG A 13 -5.384 2.525 1.801 1.00 2.42 C ATOM 167 NH1 ARG A 13 -5.870 3.753 1.677 1.00 2.41 N ATOM 168 NH2 ARG A 13 -6.094 1.600 2.441 1.00 3.36 N ATOM 0 H ARG A 13 -0.895 0.086 2.134 1.00 0.29 H new ATOM 0 HA ARG A 13 0.644 2.029 0.613 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -1.756 2.208 2.440 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -0.908 3.639 1.890 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -1.424 3.170 -0.418 1.00 1.48 H new ATOM 0 HG3 ARG A 13 -2.002 1.562 -0.032 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -3.291 4.073 1.087 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -3.782 3.362 -0.437 1.00 1.60 H new ATOM 0 HE ARG A 13 -3.897 1.231 1.336 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -5.347 4.458 1.158 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -6.767 3.992 2.101 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -5.742 0.645 2.511 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -6.990 1.846 2.862 1.00 3.36 H new ATOM 182 N THR A 14 2.207 2.778 2.351 1.00 0.17 N ATOM 183 CA THR A 14 3.195 3.210 3.313 1.00 0.31 C ATOM 184 C THR A 14 2.798 4.551 3.925 1.00 0.20 C ATOM 185 O THR A 14 1.640 4.961 3.830 1.00 0.18 O ATOM 186 CB THR A 14 4.568 3.310 2.627 1.00 0.50 C ATOM 187 OG1 THR A 14 4.486 4.206 1.507 1.00 0.51 O ATOM 188 CG2 THR A 14 5.010 1.935 2.147 1.00 0.70 C ATOM 0 H THR A 14 2.467 2.952 1.380 1.00 0.17 H new ATOM 0 HA THR A 14 3.253 2.479 4.119 1.00 0.31 H new ATOM 0 HB THR A 14 5.296 3.691 3.343 1.00 0.50 H new ATOM 0 HG1 THR A 14 5.384 4.519 1.272 1.00 0.51 H new ATOM 0 HG21 THR A 14 5.983 2.014 1.662 1.00 0.70 H new ATOM 0 HG22 THR A 14 5.083 1.258 2.998 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.281 1.546 1.436 1.00 0.70 H new ATOM 196 N ALA A 15 3.751 5.241 4.538 1.00 0.32 N ATOM 197 CA ALA A 15 3.474 6.534 5.148 1.00 0.33 C ATOM 198 C ALA A 15 3.034 7.557 4.103 1.00 0.35 C ATOM 199 O ALA A 15 2.438 8.581 4.436 1.00 0.73 O ATOM 200 CB ALA A 15 4.694 7.036 5.898 1.00 0.56 C ATOM 0 H ALA A 15 4.718 4.929 4.626 1.00 0.32 H new ATOM 0 HA ALA A 15 2.655 6.403 5.855 1.00 0.33 H new ATOM 0 HB1 ALA A 15 4.472 8.003 6.348 1.00 0.56 H new ATOM 0 HB2 ALA A 15 4.959 6.324 6.680 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.529 7.142 5.205 1.00 0.56 H new ATOM 206 N ASP A 16 3.327 7.271 2.839 1.00 0.39 N ATOM 207 CA ASP A 16 2.958 8.176 1.760 1.00 0.54 C ATOM 208 C ASP A 16 1.774 7.635 0.983 1.00 0.52 C ATOM 209 O ASP A 16 1.350 8.225 -0.010 1.00 0.85 O ATOM 210 CB ASP A 16 4.118 8.374 0.777 1.00 0.79 C ATOM 211 CG ASP A 16 5.454 8.629 1.441 1.00 1.57 C ATOM 212 OD1 ASP A 16 5.793 9.802 1.678 1.00 2.08 O ATOM 213 OD2 ASP A 16 6.190 7.645 1.680 1.00 2.45 O ATOM 0 H ASP A 16 3.815 6.427 2.539 1.00 0.39 H new ATOM 0 HA ASP A 16 2.701 9.129 2.223 1.00 0.54 H new ATOM 0 HB2 ASP A 16 4.201 7.489 0.146 1.00 0.79 H new ATOM 0 HB3 ASP A 16 3.885 9.212 0.121 1.00 0.79 H new ATOM 218 N GLY A 17 1.246 6.512 1.420 1.00 0.25 N ATOM 219 CA GLY A 17 0.204 5.864 0.664 1.00 0.33 C ATOM 220 C GLY A 17 0.762 5.174 -0.565 1.00 0.29 C ATOM 221 O GLY A 17 0.015 4.753 -1.449 1.00 0.41 O ATOM 0 H GLY A 17 1.517 6.037 2.281 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.305 5.134 1.294 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.541 6.600 0.363 1.00 0.33 H new ATOM 225 N ARG A 18 2.084 5.055 -0.611 1.00 0.25 N ATOM 226 CA ARG A 18 2.758 4.391 -1.718 1.00 0.29 C ATOM 227 C ARG A 18 2.675 2.889 -1.529 1.00 0.24 C ATOM 228 O ARG A 18 2.857 2.389 -0.420 1.00 0.40 O ATOM 229 CB ARG A 18 4.226 4.812 -1.805 1.00 0.41 C ATOM 230 CG ARG A 18 4.434 6.245 -2.260 1.00 1.25 C ATOM 231 CD ARG A 18 5.915 6.583 -2.358 1.00 1.66 C ATOM 232 NE ARG A 18 6.558 6.629 -1.039 1.00 2.09 N ATOM 233 CZ ARG A 18 7.738 6.091 -0.755 1.00 2.82 C ATOM 234 NH1 ARG A 18 8.424 5.429 -1.676 1.00 3.23 N ATOM 235 NH2 ARG A 18 8.238 6.226 0.466 1.00 3.63 N ATOM 0 H ARG A 18 2.712 5.412 0.109 1.00 0.25 H new ATOM 0 HA ARG A 18 2.263 4.681 -2.645 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.689 4.682 -0.827 1.00 0.41 H new ATOM 0 HB3 ARG A 18 4.744 4.145 -2.494 1.00 0.41 H new ATOM 0 HG2 ARG A 18 3.960 6.394 -3.230 1.00 1.25 H new ATOM 0 HG3 ARG A 18 3.949 6.925 -1.560 1.00 1.25 H new ATOM 0 HD2 ARG A 18 6.416 5.841 -2.980 1.00 1.66 H new ATOM 0 HD3 ARG A 18 6.035 7.547 -2.853 1.00 1.66 H new ATOM 0 HE ARG A 18 6.063 7.109 -0.287 1.00 2.09 H new ATOM 0 HH11 ARG A 18 8.047 5.327 -2.618 1.00 3.23 H new ATOM 0 HH12 ARG A 18 9.329 5.021 -1.443 1.00 3.23 H new ATOM 0 HH21 ARG A 18 7.717 6.739 1.177 1.00 3.63 H new ATOM 0 HH22 ARG A 18 9.144 5.816 0.694 1.00 3.63 H new ATOM 249 N CYS A 19 2.395 2.185 -2.612 1.00 0.15 N ATOM 250 CA CYS A 19 2.219 0.743 -2.562 1.00 0.19 C ATOM 251 C CYS A 19 3.565 0.022 -2.530 1.00 0.21 C ATOM 252 O CYS A 19 4.259 -0.077 -3.543 1.00 0.37 O ATOM 253 CB CYS A 19 1.374 0.271 -3.751 1.00 0.27 C ATOM 254 SG CYS A 19 -0.280 1.041 -3.821 1.00 0.32 S ATOM 0 H CYS A 19 2.284 2.591 -3.541 1.00 0.15 H new ATOM 0 HA CYS A 19 1.692 0.495 -1.641 1.00 0.19 H new ATOM 0 HB2 CYS A 19 1.908 0.491 -4.676 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.260 -0.812 -3.698 1.00 0.27 H new ATOM 0 HG CYS A 19 -0.926 0.589 -4.855 1.00 0.32 H new ATOM 259 N LYS A 20 3.935 -0.445 -1.349 1.00 0.17 N ATOM 260 CA LYS A 20 5.159 -1.208 -1.152 1.00 0.23 C ATOM 261 C LYS A 20 4.822 -2.688 -0.980 1.00 0.15 C ATOM 262 O LYS A 20 3.830 -3.025 -0.334 1.00 0.14 O ATOM 263 CB LYS A 20 5.903 -0.690 0.084 1.00 0.38 C ATOM 264 CG LYS A 20 6.992 -1.627 0.576 1.00 0.90 C ATOM 265 CD LYS A 20 7.582 -1.163 1.898 1.00 1.14 C ATOM 266 CE LYS A 20 8.398 -2.264 2.556 1.00 1.79 C ATOM 267 NZ LYS A 20 7.576 -3.475 2.813 1.00 2.61 N ATOM 0 H LYS A 20 3.394 -0.306 -0.496 1.00 0.17 H new ATOM 0 HA LYS A 20 5.801 -1.089 -2.025 1.00 0.23 H new ATOM 0 HB2 LYS A 20 6.346 0.278 -0.149 1.00 0.38 H new ATOM 0 HB3 LYS A 20 5.185 -0.527 0.888 1.00 0.38 H new ATOM 0 HG2 LYS A 20 6.582 -2.630 0.693 1.00 0.90 H new ATOM 0 HG3 LYS A 20 7.782 -1.690 -0.172 1.00 0.90 H new ATOM 0 HD2 LYS A 20 8.213 -0.290 1.730 1.00 1.14 H new ATOM 0 HD3 LYS A 20 6.780 -0.852 2.568 1.00 1.14 H new ATOM 0 HE2 LYS A 20 9.241 -2.525 1.916 1.00 1.79 H new ATOM 0 HE3 LYS A 20 8.812 -1.899 3.496 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 8.098 -4.123 3.438 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 6.683 -3.198 3.269 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 7.371 -3.953 1.912 1.00 2.61 H new ATOM 281 N PRO A 21 5.620 -3.588 -1.577 1.00 0.17 N ATOM 282 CA PRO A 21 5.434 -5.036 -1.423 1.00 0.19 C ATOM 283 C PRO A 21 5.474 -5.468 0.045 1.00 0.27 C ATOM 284 O PRO A 21 6.316 -5.003 0.819 1.00 0.42 O ATOM 285 CB PRO A 21 6.614 -5.639 -2.196 1.00 0.33 C ATOM 286 CG PRO A 21 7.040 -4.576 -3.144 1.00 0.41 C ATOM 287 CD PRO A 21 6.748 -3.268 -2.468 1.00 0.29 C ATOM 0 HA PRO A 21 4.462 -5.364 -1.792 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.426 -5.916 -1.523 1.00 0.33 H new ATOM 0 HB3 PRO A 21 6.317 -6.544 -2.726 1.00 0.33 H new ATOM 0 HG2 PRO A 21 8.101 -4.665 -3.377 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.499 -4.656 -4.087 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.610 -2.903 -1.910 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.484 -2.494 -3.188 1.00 0.29 H new ATOM 295 N THR A 22 4.552 -6.338 0.422 1.00 0.37 N ATOM 296 CA THR A 22 4.482 -6.840 1.781 1.00 0.53 C ATOM 297 C THR A 22 5.337 -8.095 1.948 1.00 0.70 C ATOM 298 O THR A 22 5.622 -8.511 3.069 1.00 1.32 O ATOM 299 CB THR A 22 3.032 -7.153 2.175 1.00 0.67 C ATOM 300 OG1 THR A 22 2.414 -7.924 1.141 1.00 0.84 O ATOM 301 CG2 THR A 22 2.241 -5.874 2.408 1.00 0.81 C ATOM 0 H THR A 22 3.837 -6.713 -0.201 1.00 0.37 H new ATOM 0 HA THR A 22 4.869 -6.060 2.437 1.00 0.53 H new ATOM 0 HB THR A 22 3.040 -7.722 3.105 1.00 0.67 H new ATOM 0 HG1 THR A 22 1.488 -8.126 1.392 1.00 0.84 H new ATOM 0 HG21 THR A 22 1.217 -6.125 2.686 1.00 0.81 H new ATOM 0 HG22 THR A 22 2.705 -5.301 3.211 1.00 0.81 H new ATOM 0 HG23 THR A 22 2.234 -5.279 1.495 1.00 0.81 H new