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 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 14 THR OG1 : rot 160:sc= 0.984 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.052) USER MOD Single : A 22 THR OG1 : rot 39:sc= 0.0315 USER MOD ----------------------------------------------------------------- ATOM 89 N ALA A 8 -2.340 -3.409 -3.493 1.00 0.38 N ATOM 90 CA ALA A 8 -2.626 -4.838 -3.589 1.00 0.26 C ATOM 91 C ALA A 8 -2.353 -5.556 -2.271 1.00 0.32 C ATOM 92 O ALA A 8 -1.740 -4.997 -1.376 1.00 0.44 O ATOM 93 CB ALA A 8 -1.769 -5.437 -4.682 1.00 0.28 C ATOM 0 HA ALA A 8 -3.683 -4.964 -3.822 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.975 -6.504 -4.762 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.997 -4.951 -5.631 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.716 -5.288 -4.442 1.00 0.28 H new ATOM 99 N THR A 9 -2.799 -6.801 -2.171 1.00 0.43 N ATOM 100 CA THR A 9 -2.564 -7.605 -0.978 1.00 0.60 C ATOM 101 C THR A 9 -1.106 -8.068 -0.908 1.00 0.52 C ATOM 102 O THR A 9 -0.560 -8.301 0.172 1.00 0.95 O ATOM 103 CB THR A 9 -3.493 -8.832 -0.945 1.00 0.85 C ATOM 104 OG1 THR A 9 -4.785 -8.476 -1.447 1.00 1.36 O ATOM 105 CG2 THR A 9 -3.636 -9.360 0.474 1.00 1.67 C ATOM 0 H THR A 9 -3.326 -7.277 -2.903 1.00 0.43 H new ATOM 0 HA THR A 9 -2.779 -6.975 -0.115 1.00 0.60 H new ATOM 0 HB THR A 9 -3.055 -9.610 -1.570 1.00 0.85 H new ATOM 0 HG1 THR A 9 -5.372 -9.261 -1.426 1.00 1.36 H new ATOM 0 HG21 THR A 9 -4.297 -10.227 0.475 1.00 1.67 H new ATOM 0 HG22 THR A 9 -2.657 -9.650 0.855 1.00 1.67 H new ATOM 0 HG23 THR A 9 -4.057 -8.582 1.111 1.00 1.67 H new ATOM 113 N GLY A 10 -0.473 -8.193 -2.072 1.00 0.26 N ATOM 114 CA GLY A 10 0.950 -8.481 -2.118 1.00 0.25 C ATOM 115 C GLY A 10 1.760 -7.227 -1.895 1.00 0.22 C ATOM 116 O GLY A 10 2.985 -7.218 -2.024 1.00 0.34 O ATOM 0 H GLY A 10 -0.920 -8.100 -2.984 1.00 0.26 H new ATOM 0 HA2 GLY A 10 1.200 -9.221 -1.357 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.206 -8.917 -3.083 1.00 0.25 H new ATOM 120 N TYR A 11 1.047 -6.164 -1.566 1.00 0.14 N ATOM 121 CA TYR A 11 1.628 -4.872 -1.276 1.00 0.14 C ATOM 122 C TYR A 11 0.897 -4.288 -0.079 1.00 0.19 C ATOM 123 O TYR A 11 0.093 -4.971 0.549 1.00 0.39 O ATOM 124 CB TYR A 11 1.493 -3.940 -2.488 1.00 0.17 C ATOM 125 CG TYR A 11 2.321 -4.367 -3.680 1.00 0.17 C ATOM 126 CD1 TYR A 11 1.807 -5.255 -4.616 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.616 -3.909 -3.859 1.00 0.27 C ATOM 128 CE1 TYR A 11 2.549 -5.658 -5.702 1.00 0.39 C ATOM 129 CE2 TYR A 11 4.368 -4.310 -4.946 1.00 0.31 C ATOM 130 CZ TYR A 11 3.832 -5.192 -5.859 1.00 0.31 C ATOM 131 OH TYR A 11 4.581 -5.601 -6.936 1.00 0.41 O ATOM 0 H TYR A 11 0.030 -6.179 -1.493 1.00 0.14 H new ATOM 0 HA TYR A 11 2.690 -4.979 -1.055 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.445 -3.892 -2.783 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.788 -2.932 -2.195 1.00 0.17 H new ATOM 0 HD1 TYR A 11 0.805 -5.637 -4.489 1.00 0.33 H new ATOM 0 HD2 TYR A 11 4.044 -3.228 -3.138 1.00 0.27 H new ATOM 0 HE1 TYR A 11 2.125 -6.337 -6.427 1.00 0.39 H new ATOM 0 HE2 TYR A 11 5.372 -3.934 -5.080 1.00 0.31 H new ATOM 0 HH TYR A 11 5.465 -5.179 -6.899 1.00 0.41 H new ATOM 141 N GLN A 12 1.193 -3.052 0.261 1.00 0.15 N ATOM 142 CA GLN A 12 0.407 -2.337 1.246 1.00 0.21 C ATOM 143 C GLN A 12 0.684 -0.848 1.116 1.00 0.19 C ATOM 144 O GLN A 12 1.499 -0.446 0.284 1.00 0.23 O ATOM 145 CB GLN A 12 0.701 -2.843 2.660 1.00 0.34 C ATOM 146 CG GLN A 12 2.107 -2.544 3.157 1.00 1.14 C ATOM 147 CD GLN A 12 2.351 -3.099 4.549 1.00 1.18 C ATOM 148 OE1 GLN A 12 1.803 -4.135 4.924 1.00 1.35 O ATOM 149 NE2 GLN A 12 3.165 -2.409 5.333 1.00 1.89 N ATOM 0 H GLN A 12 1.971 -2.521 -0.129 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.652 -2.517 1.063 1.00 0.21 H new ATOM 0 HB2 GLN A 12 -0.017 -2.397 3.348 1.00 0.34 H new ATOM 0 HB3 GLN A 12 0.541 -3.921 2.687 1.00 0.34 H new ATOM 0 HG2 GLN A 12 2.834 -2.970 2.465 1.00 1.14 H new ATOM 0 HG3 GLN A 12 2.267 -1.466 3.164 1.00 1.14 H new ATOM 0 HE21 GLN A 12 3.602 -1.554 4.988 1.00 1.89 H new ATOM 0 HE22 GLN A 12 3.355 -2.732 6.282 1.00 1.89 H new ATOM 158 N ARG A 13 0.028 -0.033 1.927 1.00 0.29 N ATOM 159 CA ARG A 13 0.218 1.408 1.843 1.00 0.28 C ATOM 160 C ARG A 13 1.380 1.843 2.718 1.00 0.28 C ATOM 161 O ARG A 13 1.524 1.404 3.858 1.00 0.54 O ATOM 162 CB ARG A 13 -1.047 2.175 2.248 1.00 0.47 C ATOM 163 CG ARG A 13 -1.597 1.779 3.609 1.00 1.48 C ATOM 164 CD ARG A 13 -2.651 2.758 4.105 1.00 1.60 C ATOM 165 NE ARG A 13 -3.769 2.902 3.172 1.00 1.99 N ATOM 166 CZ ARG A 13 -4.966 2.348 3.357 1.00 2.42 C ATOM 167 NH1 ARG A 13 -5.164 1.507 4.363 1.00 2.41 N ATOM 168 NH2 ARG A 13 -5.953 2.614 2.517 1.00 3.36 N ATOM 0 H ARG A 13 -0.632 -0.338 2.642 1.00 0.29 H new ATOM 0 HA ARG A 13 0.438 1.644 0.802 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -0.827 3.243 2.252 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -1.817 2.011 1.494 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -2.030 0.780 3.549 1.00 1.48 H new ATOM 0 HG3 ARG A 13 -0.781 1.730 4.329 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -3.029 2.421 5.070 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -2.189 3.732 4.266 1.00 1.60 H new ATOM 0 HE ARG A 13 -3.623 3.459 2.330 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -4.398 1.282 4.998 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -6.082 1.085 4.502 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -5.797 3.243 1.729 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -6.870 2.190 2.657 1.00 3.36 H new ATOM 182 N THR A 14 2.227 2.684 2.158 1.00 0.17 N ATOM 183 CA THR A 14 3.344 3.244 2.884 1.00 0.31 C ATOM 184 C THR A 14 2.864 4.418 3.739 1.00 0.20 C ATOM 185 O THR A 14 1.656 4.601 3.921 1.00 0.18 O ATOM 186 CB THR A 14 4.434 3.703 1.895 1.00 0.50 C ATOM 187 OG1 THR A 14 3.925 4.758 1.068 1.00 0.51 O ATOM 188 CG2 THR A 14 4.867 2.537 1.018 1.00 0.70 C ATOM 0 H THR A 14 2.159 2.996 1.189 1.00 0.17 H new ATOM 0 HA THR A 14 3.770 2.484 3.540 1.00 0.31 H new ATOM 0 HB THR A 14 5.293 4.065 2.460 1.00 0.50 H new ATOM 0 HG1 THR A 14 4.673 5.258 0.679 1.00 0.51 H new ATOM 0 HG21 THR A 14 5.637 2.871 0.323 1.00 0.70 H new ATOM 0 HG22 THR A 14 5.265 1.739 1.644 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.009 2.165 0.458 1.00 0.70 H new ATOM 196 N ALA A 15 3.792 5.222 4.249 1.00 0.32 N ATOM 197 CA ALA A 15 3.428 6.360 5.090 1.00 0.33 C ATOM 198 C ALA A 15 2.574 7.365 4.316 1.00 0.35 C ATOM 199 O ALA A 15 1.656 7.971 4.870 1.00 0.73 O ATOM 200 CB ALA A 15 4.671 7.038 5.649 1.00 0.56 C ATOM 0 H ALA A 15 4.794 5.109 4.097 1.00 0.32 H new ATOM 0 HA ALA A 15 2.836 5.982 5.924 1.00 0.33 H new ATOM 0 HB1 ALA A 15 4.376 7.882 6.272 1.00 0.56 H new ATOM 0 HB2 ALA A 15 5.236 6.324 6.249 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.292 7.393 4.827 1.00 0.56 H new ATOM 206 N ASP A 16 2.875 7.526 3.031 1.00 0.39 N ATOM 207 CA ASP A 16 2.140 8.464 2.190 1.00 0.54 C ATOM 208 C ASP A 16 1.127 7.735 1.305 1.00 0.52 C ATOM 209 O ASP A 16 0.394 8.353 0.532 1.00 0.85 O ATOM 210 CB ASP A 16 3.116 9.287 1.344 1.00 0.79 C ATOM 211 CG ASP A 16 2.438 10.400 0.568 1.00 1.57 C ATOM 212 OD1 ASP A 16 1.887 11.327 1.203 1.00 2.45 O ATOM 213 OD2 ASP A 16 2.471 10.363 -0.677 1.00 2.08 O ATOM 0 H ASP A 16 3.620 7.021 2.551 1.00 0.39 H new ATOM 0 HA ASP A 16 1.582 9.142 2.836 1.00 0.54 H new ATOM 0 HB2 ASP A 16 3.878 9.717 1.994 1.00 0.79 H new ATOM 0 HB3 ASP A 16 3.629 8.626 0.646 1.00 0.79 H new ATOM 218 N GLY A 17 1.078 6.415 1.438 1.00 0.25 N ATOM 219 CA GLY A 17 0.073 5.638 0.733 1.00 0.33 C ATOM 220 C GLY A 17 0.549 5.093 -0.600 1.00 0.29 C ATOM 221 O GLY A 17 -0.259 4.862 -1.501 1.00 0.41 O ATOM 0 H GLY A 17 1.714 5.869 2.019 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.240 4.807 1.365 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.806 6.261 0.568 1.00 0.33 H new ATOM 225 N ARG A 18 1.850 4.884 -0.732 1.00 0.25 N ATOM 226 CA ARG A 18 2.393 4.261 -1.929 1.00 0.29 C ATOM 227 C ARG A 18 2.402 2.751 -1.748 1.00 0.24 C ATOM 228 O ARG A 18 2.127 2.261 -0.655 1.00 0.40 O ATOM 229 CB ARG A 18 3.802 4.779 -2.236 1.00 0.41 C ATOM 230 CG ARG A 18 3.863 6.283 -2.442 1.00 1.25 C ATOM 231 CD ARG A 18 5.212 6.724 -2.984 1.00 1.66 C ATOM 232 NE ARG A 18 5.437 6.251 -4.351 1.00 2.09 N ATOM 233 CZ ARG A 18 6.485 6.613 -5.099 1.00 2.82 C ATOM 234 NH1 ARG A 18 7.418 7.421 -4.607 1.00 3.23 N ATOM 235 NH2 ARG A 18 6.600 6.168 -6.346 1.00 3.63 N ATOM 0 H ARG A 18 2.546 5.135 -0.030 1.00 0.25 H new ATOM 0 HA ARG A 18 1.761 4.520 -2.778 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.468 4.505 -1.417 1.00 0.41 H new ATOM 0 HB3 ARG A 18 4.176 4.282 -3.131 1.00 0.41 H new ATOM 0 HG2 ARG A 18 3.077 6.587 -3.133 1.00 1.25 H new ATOM 0 HG3 ARG A 18 3.669 6.788 -1.496 1.00 1.25 H new ATOM 0 HD2 ARG A 18 5.273 7.812 -2.963 1.00 1.66 H new ATOM 0 HD3 ARG A 18 6.003 6.348 -2.336 1.00 1.66 H new ATOM 0 HE ARG A 18 4.756 5.609 -4.756 1.00 2.09 H new ATOM 0 HH11 ARG A 18 7.338 7.770 -3.652 1.00 3.23 H new ATOM 0 HH12 ARG A 18 8.214 7.692 -5.184 1.00 3.23 H new ATOM 0 HH21 ARG A 18 5.888 5.549 -6.734 1.00 3.63 H new ATOM 0 HH22 ARG A 18 7.400 6.445 -6.915 1.00 3.63 H new ATOM 249 N CYS A 19 2.706 2.015 -2.801 1.00 0.15 N ATOM 250 CA CYS A 19 2.628 0.562 -2.747 1.00 0.19 C ATOM 251 C CYS A 19 3.983 -0.072 -2.468 1.00 0.21 C ATOM 252 O CYS A 19 4.855 -0.101 -3.332 1.00 0.37 O ATOM 253 CB CYS A 19 2.050 0.017 -4.052 1.00 0.27 C ATOM 254 SG CYS A 19 0.346 0.575 -4.380 1.00 0.32 S ATOM 0 H CYS A 19 3.007 2.393 -3.699 1.00 0.15 H new ATOM 0 HA CYS A 19 1.968 0.300 -1.920 1.00 0.19 H new ATOM 0 HB2 CYS A 19 2.690 0.323 -4.880 1.00 0.27 H new ATOM 0 HB3 CYS A 19 2.068 -1.072 -4.021 1.00 0.27 H new ATOM 0 HG CYS A 19 -0.067 0.070 -5.505 1.00 0.32 H new ATOM 259 N LYS A 20 4.151 -0.581 -1.249 1.00 0.17 N ATOM 260 CA LYS A 20 5.358 -1.313 -0.890 1.00 0.23 C ATOM 261 C LYS A 20 5.049 -2.805 -0.829 1.00 0.15 C ATOM 262 O LYS A 20 4.065 -3.204 -0.213 1.00 0.14 O ATOM 263 CB LYS A 20 5.917 -0.843 0.463 1.00 0.38 C ATOM 264 CG LYS A 20 7.277 -1.443 0.784 1.00 0.90 C ATOM 265 CD LYS A 20 7.668 -1.220 2.235 1.00 1.14 C ATOM 266 CE LYS A 20 9.058 -1.764 2.528 1.00 1.79 C ATOM 267 NZ LYS A 20 10.123 -0.935 1.898 1.00 2.61 N ATOM 0 H LYS A 20 3.467 -0.499 -0.497 1.00 0.17 H new ATOM 0 HA LYS A 20 6.113 -1.120 -1.652 1.00 0.23 H new ATOM 0 HB2 LYS A 20 5.997 0.244 0.459 1.00 0.38 H new ATOM 0 HB3 LYS A 20 5.214 -1.108 1.252 1.00 0.38 H new ATOM 0 HG2 LYS A 20 7.261 -2.512 0.573 1.00 0.90 H new ATOM 0 HG3 LYS A 20 8.031 -1.001 0.133 1.00 0.90 H new ATOM 0 HD2 LYS A 20 7.638 -0.154 2.461 1.00 1.14 H new ATOM 0 HD3 LYS A 20 6.942 -1.705 2.887 1.00 1.14 H new ATOM 0 HE2 LYS A 20 9.215 -1.798 3.606 1.00 1.79 H new ATOM 0 HE3 LYS A 20 9.131 -2.788 2.163 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 11.055 -1.256 2.230 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 10.072 -1.032 0.864 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 9.987 0.062 2.160 1.00 2.61 H new ATOM 281 N PRO A 21 5.867 -3.636 -1.491 1.00 0.17 N ATOM 282 CA PRO A 21 5.691 -5.089 -1.480 1.00 0.19 C ATOM 283 C PRO A 21 5.800 -5.670 -0.076 1.00 0.27 C ATOM 284 O PRO A 21 6.652 -5.261 0.715 1.00 0.42 O ATOM 285 CB PRO A 21 6.821 -5.613 -2.372 1.00 0.33 C ATOM 286 CG PRO A 21 7.788 -4.491 -2.520 1.00 0.41 C ATOM 287 CD PRO A 21 7.013 -3.221 -2.309 1.00 0.29 C ATOM 0 HA PRO A 21 4.701 -5.376 -1.834 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.300 -6.483 -1.923 1.00 0.33 H new ATOM 0 HB3 PRO A 21 6.437 -5.926 -3.343 1.00 0.33 H new ATOM 0 HG2 PRO A 21 8.595 -4.577 -1.792 1.00 0.41 H new ATOM 0 HG3 PRO A 21 8.247 -4.504 -3.508 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.614 -2.467 -1.801 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.691 -2.788 -3.256 1.00 0.29 H new ATOM 295 N THR A 22 4.925 -6.611 0.237 1.00 0.37 N ATOM 296 CA THR A 22 4.919 -7.236 1.545 1.00 0.53 C ATOM 297 C THR A 22 5.877 -8.422 1.587 1.00 0.70 C ATOM 298 O THR A 22 5.837 -9.301 0.723 1.00 1.32 O ATOM 299 CB THR A 22 3.500 -7.688 1.934 1.00 0.67 C ATOM 300 OG1 THR A 22 2.879 -8.373 0.835 1.00 0.84 O ATOM 301 CG2 THR A 22 2.654 -6.495 2.335 1.00 0.81 C ATOM 0 H THR A 22 4.208 -6.958 -0.400 1.00 0.37 H new ATOM 0 HA THR A 22 5.255 -6.492 2.268 1.00 0.53 H new ATOM 0 HB THR A 22 3.577 -8.368 2.783 1.00 0.67 H new ATOM 0 HG1 THR A 22 3.542 -8.935 0.383 1.00 0.84 H new ATOM 0 HG21 THR A 22 1.654 -6.833 2.607 1.00 0.81 H new ATOM 0 HG22 THR A 22 3.112 -5.994 3.188 1.00 0.81 H new ATOM 0 HG23 THR A 22 2.587 -5.799 1.499 1.00 0.81 H new