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= 0.0457 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 14 THR OG1 : rot 143:sc= 1.3 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 0.407 (180deg=0.362) USER MOD Single : A 22 THR OG1 : rot 42:sc= 0.219 USER MOD ----------------------------------------------------------------- ATOM 89 N ALA A 8 -2.240 -3.741 -2.952 1.00 0.38 N ATOM 90 CA ALA A 8 -2.562 -5.013 -3.583 1.00 0.26 C ATOM 91 C ALA A 8 -2.597 -6.148 -2.571 1.00 0.32 C ATOM 92 O ALA A 8 -2.423 -5.934 -1.371 1.00 0.44 O ATOM 93 CB ALA A 8 -1.549 -5.318 -4.674 1.00 0.28 C ATOM 0 HA ALA A 8 -3.557 -4.929 -4.021 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.795 -6.271 -5.143 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.573 -4.528 -5.424 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.551 -5.375 -4.239 1.00 0.28 H new ATOM 99 N THR A 9 -2.787 -7.360 -3.075 1.00 0.43 N ATOM 100 CA THR A 9 -2.794 -8.557 -2.245 1.00 0.60 C ATOM 101 C THR A 9 -1.395 -8.866 -1.715 1.00 0.52 C ATOM 102 O THR A 9 -1.228 -9.666 -0.794 1.00 0.95 O ATOM 103 CB THR A 9 -3.322 -9.760 -3.042 1.00 0.85 C ATOM 104 OG1 THR A 9 -2.777 -9.726 -4.370 1.00 1.36 O ATOM 105 CG2 THR A 9 -4.845 -9.746 -3.100 1.00 1.67 C ATOM 0 H THR A 9 -2.940 -7.541 -4.067 1.00 0.43 H new ATOM 0 HA THR A 9 -3.453 -8.370 -1.397 1.00 0.60 H new ATOM 0 HB THR A 9 -3.011 -10.678 -2.542 1.00 0.85 H new ATOM 0 HG1 THR A 9 -3.111 -10.493 -4.880 1.00 1.36 H new ATOM 0 HG21 THR A 9 -5.195 -10.607 -3.669 1.00 1.67 H new ATOM 0 HG22 THR A 9 -5.248 -9.791 -2.088 1.00 1.67 H new ATOM 0 HG23 THR A 9 -5.182 -8.829 -3.584 1.00 1.67 H new ATOM 113 N GLY A 10 -0.395 -8.231 -2.312 1.00 0.26 N ATOM 114 CA GLY A 10 0.966 -8.349 -1.836 1.00 0.25 C ATOM 115 C GLY A 10 1.596 -6.985 -1.656 1.00 0.22 C ATOM 116 O GLY A 10 2.817 -6.845 -1.662 1.00 0.34 O ATOM 0 H GLY A 10 -0.507 -7.629 -3.128 1.00 0.26 H new ATOM 0 HA2 GLY A 10 0.979 -8.888 -0.888 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.553 -8.935 -2.543 1.00 0.25 H new ATOM 120 N TYR A 11 0.749 -5.971 -1.519 1.00 0.14 N ATOM 121 CA TYR A 11 1.210 -4.596 -1.402 1.00 0.14 C ATOM 122 C TYR A 11 0.442 -3.870 -0.318 1.00 0.19 C ATOM 123 O TYR A 11 -0.709 -4.187 -0.029 1.00 0.39 O ATOM 124 CB TYR A 11 1.043 -3.839 -2.720 1.00 0.17 C ATOM 125 CG TYR A 11 2.049 -4.186 -3.786 1.00 0.17 C ATOM 126 CD1 TYR A 11 1.915 -5.347 -4.530 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.133 -3.364 -4.044 1.00 0.27 C ATOM 128 CE1 TYR A 11 2.830 -5.682 -5.505 1.00 0.39 C ATOM 129 CE2 TYR A 11 4.054 -3.686 -5.018 1.00 0.31 C ATOM 130 CZ TYR A 11 3.907 -4.807 -5.752 1.00 0.31 C ATOM 131 OH TYR A 11 4.812 -5.170 -6.725 1.00 0.41 O ATOM 0 H TYR A 11 -0.265 -6.078 -1.486 1.00 0.14 H new ATOM 0 HA TYR A 11 2.269 -4.630 -1.145 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.043 -4.033 -3.109 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.105 -2.770 -2.518 1.00 0.17 H new ATOM 0 HD1 TYR A 11 1.077 -6.002 -4.342 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.259 -2.456 -3.473 1.00 0.27 H new ATOM 0 HE1 TYR A 11 2.724 -6.597 -6.069 1.00 0.39 H new ATOM 0 HE2 TYR A 11 4.898 -3.036 -5.194 1.00 0.31 H new ATOM 0 HH TYR A 11 5.506 -4.482 -6.799 1.00 0.41 H new ATOM 141 N GLN A 12 1.079 -2.876 0.255 1.00 0.15 N ATOM 142 CA GLN A 12 0.496 -2.099 1.331 1.00 0.21 C ATOM 143 C GLN A 12 0.759 -0.617 1.100 1.00 0.19 C ATOM 144 O GLN A 12 1.665 -0.263 0.346 1.00 0.23 O ATOM 145 CB GLN A 12 1.104 -2.563 2.654 1.00 0.34 C ATOM 146 CG GLN A 12 0.642 -1.773 3.870 1.00 1.14 C ATOM 147 CD GLN A 12 1.271 -2.253 5.166 1.00 1.18 C ATOM 148 OE1 GLN A 12 1.620 -3.425 5.314 1.00 1.35 O ATOM 149 NE2 GLN A 12 1.387 -1.354 6.128 1.00 1.89 N ATOM 0 H GLN A 12 2.018 -2.580 -0.010 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.583 -2.247 1.362 1.00 0.21 H new ATOM 0 HB2 GLN A 12 0.858 -3.614 2.804 1.00 0.34 H new ATOM 0 HB3 GLN A 12 2.190 -2.497 2.584 1.00 0.34 H new ATOM 0 HG2 GLN A 12 0.883 -0.720 3.725 1.00 1.14 H new ATOM 0 HG3 GLN A 12 -0.443 -1.844 3.951 1.00 1.14 H new ATOM 0 HE21 GLN A 12 1.087 -0.393 5.967 1.00 1.89 H new ATOM 0 HE22 GLN A 12 1.777 -1.622 7.032 1.00 1.89 H new ATOM 158 N ARG A 13 -0.026 0.242 1.741 1.00 0.29 N ATOM 159 CA ARG A 13 0.208 1.666 1.656 1.00 0.28 C ATOM 160 C ARG A 13 1.200 2.061 2.730 1.00 0.28 C ATOM 161 O ARG A 13 1.062 1.683 3.892 1.00 0.54 O ATOM 162 CB ARG A 13 -1.083 2.482 1.834 1.00 0.47 C ATOM 163 CG ARG A 13 -1.800 2.200 3.150 1.00 1.48 C ATOM 164 CD ARG A 13 -2.881 3.224 3.447 1.00 1.60 C ATOM 165 NE ARG A 13 -3.441 3.022 4.782 1.00 1.99 N ATOM 166 CZ ARG A 13 -4.144 3.935 5.451 1.00 2.42 C ATOM 167 NH1 ARG A 13 -4.422 5.106 4.895 1.00 2.41 N ATOM 168 NH2 ARG A 13 -4.571 3.671 6.685 1.00 3.36 N ATOM 0 H ARG A 13 -0.822 -0.027 2.319 1.00 0.29 H new ATOM 0 HA ARG A 13 0.598 1.884 0.662 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -0.843 3.544 1.779 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -1.759 2.265 1.007 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -2.245 1.206 3.113 1.00 1.48 H new ATOM 0 HG3 ARG A 13 -1.074 2.195 3.963 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -2.466 4.229 3.371 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -3.673 3.149 2.701 1.00 1.60 H new ATOM 0 HE ARG A 13 -3.283 2.121 5.232 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -4.097 5.312 3.950 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -4.961 5.801 5.412 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -4.360 2.771 7.116 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -5.109 4.369 7.199 1.00 3.36 H new ATOM 182 N THR A 14 2.217 2.778 2.331 1.00 0.17 N ATOM 183 CA THR A 14 3.198 3.271 3.259 1.00 0.31 C ATOM 184 C THR A 14 2.672 4.532 3.935 1.00 0.20 C ATOM 185 O THR A 14 1.499 4.878 3.773 1.00 0.18 O ATOM 186 CB THR A 14 4.499 3.556 2.506 1.00 0.50 C ATOM 187 OG1 THR A 14 4.256 4.533 1.486 1.00 0.51 O ATOM 188 CG2 THR A 14 5.012 2.273 1.869 1.00 0.70 C ATOM 0 H THR A 14 2.388 3.035 1.359 1.00 0.17 H new ATOM 0 HA THR A 14 3.395 2.526 4.030 1.00 0.31 H new ATOM 0 HB THR A 14 5.245 3.936 3.204 1.00 0.50 H new ATOM 0 HG1 THR A 14 5.028 5.132 1.416 1.00 0.51 H new ATOM 0 HG21 THR A 14 5.939 2.478 1.333 1.00 0.70 H new ATOM 0 HG22 THR A 14 5.198 1.531 2.645 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.267 1.890 1.172 1.00 0.70 H new ATOM 196 N ALA A 15 3.527 5.229 4.675 1.00 0.32 N ATOM 197 CA ALA A 15 3.122 6.460 5.345 1.00 0.33 C ATOM 198 C ALA A 15 2.722 7.524 4.325 1.00 0.35 C ATOM 199 O ALA A 15 2.044 8.499 4.650 1.00 0.73 O ATOM 200 CB ALA A 15 4.239 6.980 6.238 1.00 0.56 C ATOM 0 H ALA A 15 4.501 4.965 4.826 1.00 0.32 H new ATOM 0 HA ALA A 15 2.257 6.235 5.969 1.00 0.33 H new ATOM 0 HB1 ALA A 15 3.916 7.898 6.728 1.00 0.56 H new ATOM 0 HB2 ALA A 15 4.480 6.231 6.993 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.123 7.183 5.634 1.00 0.56 H new ATOM 206 N ASP A 16 3.143 7.312 3.086 1.00 0.39 N ATOM 207 CA ASP A 16 2.879 8.245 2.006 1.00 0.54 C ATOM 208 C ASP A 16 1.950 7.640 0.958 1.00 0.52 C ATOM 209 O ASP A 16 1.815 8.176 -0.142 1.00 0.85 O ATOM 210 CB ASP A 16 4.199 8.695 1.362 1.00 0.79 C ATOM 211 CG ASP A 16 5.038 7.534 0.859 1.00 1.57 C ATOM 212 OD1 ASP A 16 5.608 6.803 1.686 1.00 2.45 O ATOM 213 OD2 ASP A 16 5.139 7.353 -0.376 1.00 2.08 O ATOM 0 H ASP A 16 3.676 6.489 2.804 1.00 0.39 H new ATOM 0 HA ASP A 16 2.375 9.115 2.428 1.00 0.54 H new ATOM 0 HB2 ASP A 16 3.982 9.366 0.531 1.00 0.79 H new ATOM 0 HB3 ASP A 16 4.776 9.265 2.090 1.00 0.79 H new ATOM 218 N GLY A 17 1.299 6.537 1.311 1.00 0.25 N ATOM 219 CA GLY A 17 0.303 5.935 0.437 1.00 0.33 C ATOM 220 C GLY A 17 0.900 5.317 -0.809 1.00 0.29 C ATOM 221 O GLY A 17 0.225 5.187 -1.835 1.00 0.41 O ATOM 0 H GLY A 17 1.443 6.045 2.193 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.241 5.169 0.990 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.423 6.695 0.146 1.00 0.33 H new ATOM 225 N ARG A 18 2.163 4.943 -0.720 1.00 0.25 N ATOM 226 CA ARG A 18 2.838 4.282 -1.820 1.00 0.29 C ATOM 227 C ARG A 18 2.678 2.778 -1.672 1.00 0.24 C ATOM 228 O ARG A 18 2.684 2.262 -0.556 1.00 0.40 O ATOM 229 CB ARG A 18 4.319 4.671 -1.843 1.00 0.41 C ATOM 230 CG ARG A 18 5.096 4.105 -3.018 1.00 1.25 C ATOM 231 CD ARG A 18 6.542 4.559 -2.976 1.00 1.66 C ATOM 232 NE ARG A 18 7.330 4.030 -4.089 1.00 2.09 N ATOM 233 CZ ARG A 18 8.663 4.053 -4.125 1.00 2.82 C ATOM 234 NH1 ARG A 18 9.351 4.573 -3.110 1.00 3.23 N ATOM 235 NH2 ARG A 18 9.307 3.547 -5.167 1.00 3.63 N ATOM 0 H ARG A 18 2.743 5.087 0.106 1.00 0.25 H new ATOM 0 HA ARG A 18 2.393 4.596 -2.764 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.397 5.758 -1.861 1.00 0.41 H new ATOM 0 HB3 ARG A 18 4.786 4.333 -0.918 1.00 0.41 H new ATOM 0 HG2 ARG A 18 5.051 3.016 -2.999 1.00 1.25 H new ATOM 0 HG3 ARG A 18 4.636 4.426 -3.953 1.00 1.25 H new ATOM 0 HD2 ARG A 18 6.578 5.648 -2.996 1.00 1.66 H new ATOM 0 HD3 ARG A 18 6.991 4.242 -2.035 1.00 1.66 H new ATOM 0 HE ARG A 18 6.833 3.621 -4.881 1.00 2.09 H new ATOM 0 HH11 ARG A 18 8.858 4.955 -2.303 1.00 3.23 H new ATOM 0 HH12 ARG A 18 10.370 4.589 -3.140 1.00 3.23 H new ATOM 0 HH21 ARG A 18 8.783 3.140 -5.942 1.00 3.63 H new ATOM 0 HH22 ARG A 18 10.326 3.565 -5.194 1.00 3.63 H new ATOM 249 N CYS A 19 2.523 2.085 -2.790 1.00 0.15 N ATOM 250 CA CYS A 19 2.328 0.643 -2.765 1.00 0.19 C ATOM 251 C CYS A 19 3.651 -0.080 -2.577 1.00 0.21 C ATOM 252 O CYS A 19 4.435 -0.233 -3.515 1.00 0.37 O ATOM 253 CB CYS A 19 1.637 0.172 -4.043 1.00 0.27 C ATOM 254 SG CYS A 19 -0.056 0.817 -4.233 1.00 0.32 S ATOM 0 H CYS A 19 2.528 2.496 -3.723 1.00 0.15 H new ATOM 0 HA CYS A 19 1.687 0.403 -1.917 1.00 0.19 H new ATOM 0 HB2 CYS A 19 2.233 0.478 -4.903 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.605 -0.918 -4.049 1.00 0.27 H new ATOM 0 HG CYS A 19 -0.568 0.372 -5.342 1.00 0.32 H new ATOM 259 N LYS A 20 3.898 -0.493 -1.347 1.00 0.17 N ATOM 260 CA LYS A 20 5.097 -1.241 -1.015 1.00 0.23 C ATOM 261 C LYS A 20 4.797 -2.730 -0.981 1.00 0.15 C ATOM 262 O LYS A 20 3.781 -3.148 -0.416 1.00 0.14 O ATOM 263 CB LYS A 20 5.636 -0.797 0.347 1.00 0.38 C ATOM 264 CG LYS A 20 6.845 -1.592 0.820 1.00 0.90 C ATOM 265 CD LYS A 20 7.223 -1.249 2.253 1.00 1.14 C ATOM 266 CE LYS A 20 8.397 -2.088 2.743 1.00 1.79 C ATOM 267 NZ LYS A 20 8.085 -3.543 2.731 1.00 2.61 N ATOM 0 H LYS A 20 3.278 -0.321 -0.555 1.00 0.17 H new ATOM 0 HA LYS A 20 5.848 -1.045 -1.780 1.00 0.23 H new ATOM 0 HB2 LYS A 20 5.905 0.258 0.294 1.00 0.38 H new ATOM 0 HB3 LYS A 20 4.842 -0.887 1.088 1.00 0.38 H new ATOM 0 HG2 LYS A 20 6.630 -2.658 0.746 1.00 0.90 H new ATOM 0 HG3 LYS A 20 7.691 -1.391 0.163 1.00 0.90 H new ATOM 0 HD2 LYS A 20 7.479 -0.192 2.319 1.00 1.14 H new ATOM 0 HD3 LYS A 20 6.364 -1.410 2.904 1.00 1.14 H new ATOM 0 HE2 LYS A 20 9.266 -1.898 2.113 1.00 1.79 H new ATOM 0 HE3 LYS A 20 8.664 -1.783 3.755 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 8.862 -4.068 3.181 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 7.203 -3.713 3.255 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 7.972 -3.866 1.749 1.00 2.61 H new ATOM 281 N PRO A 21 5.660 -3.556 -1.599 1.00 0.17 N ATOM 282 CA PRO A 21 5.550 -5.007 -1.497 1.00 0.19 C ATOM 283 C PRO A 21 5.821 -5.457 -0.063 1.00 0.27 C ATOM 284 O PRO A 21 6.685 -4.895 0.620 1.00 0.42 O ATOM 285 CB PRO A 21 6.619 -5.543 -2.463 1.00 0.33 C ATOM 286 CG PRO A 21 7.058 -4.372 -3.275 1.00 0.41 C ATOM 287 CD PRO A 21 6.797 -3.148 -2.440 1.00 0.29 C ATOM 0 HA PRO A 21 4.556 -5.375 -1.749 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.457 -5.976 -1.917 1.00 0.33 H new ATOM 0 HB3 PRO A 21 6.212 -6.329 -3.099 1.00 0.33 H new ATOM 0 HG2 PRO A 21 8.115 -4.450 -3.528 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.508 -4.324 -4.215 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.665 -2.876 -1.840 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.553 -2.283 -3.057 1.00 0.29 H new ATOM 295 N THR A 22 5.075 -6.446 0.391 1.00 0.37 N ATOM 296 CA THR A 22 5.121 -6.858 1.779 1.00 0.53 C ATOM 297 C THR A 22 6.321 -7.754 2.073 1.00 0.70 C ATOM 298 O THR A 22 6.419 -8.873 1.565 1.00 1.32 O ATOM 299 CB THR A 22 3.818 -7.570 2.162 1.00 0.67 C ATOM 300 OG1 THR A 22 3.542 -8.625 1.228 1.00 0.84 O ATOM 301 CG2 THR A 22 2.666 -6.582 2.168 1.00 0.81 C ATOM 0 H THR A 22 4.426 -6.981 -0.186 1.00 0.37 H new ATOM 0 HA THR A 22 5.233 -5.958 2.384 1.00 0.53 H new ATOM 0 HB THR A 22 3.931 -7.994 3.160 1.00 0.67 H new ATOM 0 HG1 THR A 22 4.371 -9.106 1.023 1.00 0.84 H new ATOM 0 HG21 THR A 22 1.746 -7.098 2.441 1.00 0.81 H new ATOM 0 HG22 THR A 22 2.868 -5.792 2.892 1.00 0.81 H new ATOM 0 HG23 THR A 22 2.556 -6.145 1.175 1.00 0.81 H new