USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -108:sc= -1.06 (180deg=-3.51!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00572 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 124:sc= -0.476 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -3.006 -2.771 14.337 1.00 0.00 N ATOM 79 CA CYS A 7 -3.852 -1.589 14.320 1.00 0.00 C ATOM 80 C CYS A 7 -5.078 -1.865 15.192 1.00 0.00 C ATOM 81 O CYS A 7 -5.195 -2.936 15.784 1.00 0.00 O ATOM 82 CB CYS A 7 -4.242 -1.192 12.895 1.00 0.00 C ATOM 83 SG CYS A 7 -2.856 -0.596 11.858 1.00 0.00 S ATOM 0 HA CYS A 7 -3.303 -0.739 14.725 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.700 -2.052 12.406 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.002 -0.412 12.945 1.00 0.00 H new ATOM 88 N LEU A 8 -5.962 -0.880 15.242 1.00 0.00 N ATOM 89 CA LEU A 8 -7.177 -1.003 16.030 1.00 0.00 C ATOM 90 C LEU A 8 -8.253 -1.698 15.196 1.00 0.00 C ATOM 91 O LEU A 8 -8.799 -2.721 15.608 1.00 0.00 O ATOM 92 CB LEU A 8 -7.605 0.364 16.571 1.00 0.00 C ATOM 93 CG LEU A 8 -8.954 0.407 17.292 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.974 -0.559 18.478 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.306 1.836 17.710 1.00 0.00 C ATOM 0 H LEU A 8 -5.861 0.008 14.749 1.00 0.00 H new ATOM 0 HA LEU A 8 -7.001 -1.627 16.906 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.837 0.718 17.258 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.637 1.068 15.739 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.724 0.076 16.595 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.944 -0.508 18.972 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.800 -1.575 18.123 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.192 -0.283 19.185 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.269 1.839 18.220 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.538 2.218 18.382 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.362 2.470 16.825 1.00 0.00 H new ATOM 107 N ALA A 9 -8.530 -1.115 14.039 1.00 0.00 N ATOM 108 CA ALA A 9 -9.532 -1.666 13.143 1.00 0.00 C ATOM 109 C ALA A 9 -9.968 -0.589 12.147 1.00 0.00 C ATOM 110 O ALA A 9 -10.838 0.225 12.452 1.00 0.00 O ATOM 111 CB ALA A 9 -10.702 -2.214 13.962 1.00 0.00 C ATOM 0 H ALA A 9 -8.077 -0.266 13.701 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.120 -2.496 12.569 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.454 -2.628 13.290 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.343 -2.996 14.631 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.144 -1.409 14.549 1.00 0.00 H new ATOM 117 N GLY A 10 -9.344 -0.620 10.980 1.00 0.00 N ATOM 118 CA GLY A 10 -9.657 0.343 9.938 1.00 0.00 C ATOM 119 C GLY A 10 -8.412 1.132 9.529 1.00 0.00 C ATOM 120 O GLY A 10 -8.244 1.469 8.357 1.00 0.00 O ATOM 0 H GLY A 10 -8.623 -1.297 10.732 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.065 -0.175 9.070 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.427 1.029 10.291 1.00 0.00 H new ATOM 124 N TYR A 11 -7.570 1.402 10.516 1.00 0.00 N ATOM 125 CA TYR A 11 -6.344 2.145 10.271 1.00 0.00 C ATOM 126 C TYR A 11 -5.420 1.380 9.324 1.00 0.00 C ATOM 127 O TYR A 11 -5.492 0.155 9.233 1.00 0.00 O ATOM 128 CB TYR A 11 -5.658 2.283 11.632 1.00 0.00 C ATOM 129 CG TYR A 11 -6.413 3.173 12.621 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.382 4.546 12.477 1.00 0.00 C ATOM 131 CD2 TYR A 11 -7.123 2.605 13.659 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.093 5.384 13.409 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.833 3.443 14.591 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.783 4.791 14.419 1.00 0.00 C ATOM 135 OH TYR A 11 -8.453 5.582 15.298 1.00 0.00 O ATOM 0 H TYR A 11 -7.712 1.120 11.486 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.564 3.109 9.812 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.538 1.292 12.069 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.657 2.689 11.484 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.825 4.992 11.666 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.146 1.531 13.773 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.078 6.459 13.307 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.392 3.011 15.408 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.902 5.022 15.966 1.00 0.00 H new ATOM 145 N MET A 12 -4.571 2.134 8.639 1.00 0.00 N ATOM 146 CA MET A 12 -3.633 1.542 7.700 1.00 0.00 C ATOM 147 C MET A 12 -2.190 1.746 8.166 1.00 0.00 C ATOM 148 O MET A 12 -1.913 2.635 8.969 1.00 0.00 O ATOM 149 CB MET A 12 -3.821 2.179 6.322 1.00 0.00 C ATOM 150 CG MET A 12 -3.995 3.694 6.437 1.00 0.00 C ATOM 151 SD MET A 12 -3.317 4.499 4.995 1.00 0.00 S ATOM 152 CE MET A 12 -3.353 6.197 5.542 1.00 0.00 C ATOM 0 H MET A 12 -4.514 3.149 8.716 1.00 0.00 H new ATOM 0 HA MET A 12 -3.829 0.471 7.644 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.959 1.955 5.693 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.693 1.745 5.833 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.052 3.940 6.537 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.496 4.058 7.335 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.137 6.735 5.008 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.555 6.230 6.613 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.390 6.665 5.340 1.00 0.00 H new ATOM 162 N ARG A 13 -1.309 0.907 7.641 1.00 0.00 N ATOM 163 CA ARG A 13 0.099 0.984 7.992 1.00 0.00 C ATOM 164 C ARG A 13 0.880 1.711 6.896 1.00 0.00 C ATOM 165 O ARG A 13 1.116 1.155 5.824 1.00 0.00 O ATOM 166 CB ARG A 13 0.693 -0.411 8.194 1.00 0.00 C ATOM 167 CG ARG A 13 2.222 -0.366 8.159 1.00 0.00 C ATOM 168 CD ARG A 13 2.761 -1.032 6.891 1.00 0.00 C ATOM 169 NE ARG A 13 3.235 -2.399 7.200 1.00 0.00 N ATOM 170 CZ ARG A 13 3.568 -3.306 6.271 1.00 0.00 C ATOM 171 NH1 ARG A 13 3.482 -2.997 4.971 1.00 0.00 N ATOM 172 NH2 ARG A 13 3.988 -4.523 6.644 1.00 0.00 N ATOM 0 H ARG A 13 -1.543 0.170 6.975 1.00 0.00 H new ATOM 0 HA ARG A 13 0.178 1.538 8.927 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.359 -0.818 9.149 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.327 -1.082 7.417 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.560 0.669 8.202 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.624 -0.870 9.038 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.980 -1.072 6.131 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.578 -0.440 6.478 1.00 0.00 H new ATOM 0 HE ARG A 13 3.313 -2.668 8.181 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.163 -2.071 4.687 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.736 -3.688 4.265 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.054 -4.758 7.634 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.242 -5.214 5.938 1.00 0.00 H new ATOM 186 N THR A 14 1.261 2.942 7.202 1.00 0.00 N ATOM 187 CA THR A 14 2.013 3.750 6.257 1.00 0.00 C ATOM 188 C THR A 14 3.357 3.090 5.942 1.00 0.00 C ATOM 189 O THR A 14 3.549 1.905 6.209 1.00 0.00 O ATOM 190 CB THR A 14 2.149 5.157 6.840 1.00 0.00 C ATOM 191 OG1 THR A 14 2.746 4.948 8.117 1.00 0.00 O ATOM 192 CG2 THR A 14 0.794 5.791 7.161 1.00 0.00 C ATOM 0 H THR A 14 1.063 3.400 8.092 1.00 0.00 H new ATOM 0 HA THR A 14 1.493 3.828 5.302 1.00 0.00 H new ATOM 0 HB THR A 14 2.689 5.791 6.136 1.00 0.00 H new ATOM 0 HG1 THR A 14 2.872 5.811 8.564 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.947 6.789 7.572 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.200 5.861 6.250 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.268 5.175 7.890 1.00 0.00 H new ATOM 200 N ALA A 15 4.254 3.887 5.379 1.00 0.00 N ATOM 201 CA ALA A 15 5.575 3.395 5.025 1.00 0.00 C ATOM 202 C ALA A 15 6.498 3.507 6.240 1.00 0.00 C ATOM 203 O ALA A 15 7.706 3.298 6.128 1.00 0.00 O ATOM 204 CB ALA A 15 6.102 4.173 3.819 1.00 0.00 C ATOM 0 H ALA A 15 4.092 4.870 5.159 1.00 0.00 H new ATOM 0 HA ALA A 15 5.530 2.344 4.741 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.093 3.805 3.553 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.426 4.038 2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.164 5.232 4.068 1.00 0.00 H new ATOM 210 N ASP A 16 5.896 3.836 7.374 1.00 0.00 N ATOM 211 CA ASP A 16 6.649 3.978 8.608 1.00 0.00 C ATOM 212 C ASP A 16 6.180 2.922 9.611 1.00 0.00 C ATOM 213 O ASP A 16 6.844 2.679 10.618 1.00 0.00 O ATOM 214 CB ASP A 16 6.426 5.356 9.234 1.00 0.00 C ATOM 215 CG ASP A 16 7.692 6.046 9.745 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.769 5.741 9.189 1.00 0.00 O ATOM 217 OD2 ASP A 16 7.555 6.865 10.680 1.00 0.00 O ATOM 0 H ASP A 16 4.895 4.008 7.464 1.00 0.00 H new ATOM 0 HA ASP A 16 7.706 3.855 8.374 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.951 6.002 8.495 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.726 5.253 10.063 1.00 0.00 H new ATOM 222 N GLY A 17 5.041 2.322 9.300 1.00 0.00 N ATOM 223 CA GLY A 17 4.476 1.297 10.161 1.00 0.00 C ATOM 224 C GLY A 17 3.462 1.898 11.137 1.00 0.00 C ATOM 225 O GLY A 17 2.825 1.174 11.899 1.00 0.00 O ATOM 0 H GLY A 17 4.494 2.526 8.464 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.992 0.533 9.553 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.273 0.804 10.717 1.00 0.00 H new ATOM 229 N ARG A 18 3.344 3.217 11.079 1.00 0.00 N ATOM 230 CA ARG A 18 2.417 3.923 11.947 1.00 0.00 C ATOM 231 C ARG A 18 0.980 3.731 11.458 1.00 0.00 C ATOM 232 O ARG A 18 0.618 4.207 10.384 1.00 0.00 O ATOM 233 CB ARG A 18 2.737 5.418 11.994 1.00 0.00 C ATOM 234 CG ARG A 18 4.140 5.662 12.553 1.00 0.00 C ATOM 235 CD ARG A 18 4.409 7.158 12.727 1.00 0.00 C ATOM 236 NE ARG A 18 4.006 7.591 14.083 1.00 0.00 N ATOM 237 CZ ARG A 18 4.510 8.662 14.710 1.00 0.00 C ATOM 238 NH1 ARG A 18 5.440 9.416 14.108 1.00 0.00 N ATOM 239 NH2 ARG A 18 4.084 8.980 15.941 1.00 0.00 N ATOM 0 H ARG A 18 3.875 3.814 10.445 1.00 0.00 H new ATOM 0 HA ARG A 18 2.521 3.509 12.950 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.662 5.841 10.992 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.001 5.932 12.613 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.246 5.156 13.513 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.883 5.231 11.882 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.467 7.366 12.570 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.858 7.725 11.977 1.00 0.00 H new ATOM 0 HE ARG A 18 3.300 7.039 14.571 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.765 9.175 13.172 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.823 10.231 14.586 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.376 8.406 16.400 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.468 9.796 16.419 1.00 0.00 H new ATOM 253 N CYS A 19 0.201 3.032 12.270 1.00 0.00 N ATOM 254 CA CYS A 19 -1.188 2.769 11.932 1.00 0.00 C ATOM 255 C CYS A 19 -1.912 4.111 11.802 1.00 0.00 C ATOM 256 O CYS A 19 -2.300 4.710 12.803 1.00 0.00 O ATOM 257 CB CYS A 19 -1.858 1.856 12.961 1.00 0.00 C ATOM 258 SG CYS A 19 -1.242 0.133 12.974 1.00 0.00 S ATOM 0 H CYS A 19 0.505 2.640 13.161 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.240 2.235 10.983 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.717 2.285 13.953 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.931 1.842 12.770 1.00 0.00 H new ATOM 263 N LYS A 20 -2.072 4.542 10.559 1.00 0.00 N ATOM 264 CA LYS A 20 -2.744 5.801 10.285 1.00 0.00 C ATOM 265 C LYS A 20 -4.209 5.527 9.936 1.00 0.00 C ATOM 266 O LYS A 20 -4.605 4.375 9.768 1.00 0.00 O ATOM 267 CB LYS A 20 -1.992 6.587 9.209 1.00 0.00 C ATOM 268 CG LYS A 20 -1.474 7.916 9.763 1.00 0.00 C ATOM 269 CD LYS A 20 0.010 7.819 10.121 1.00 0.00 C ATOM 270 CE LYS A 20 0.818 8.907 9.411 1.00 0.00 C ATOM 271 NZ LYS A 20 1.121 10.018 10.340 1.00 0.00 N ATOM 0 H LYS A 20 -1.748 4.042 9.731 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.740 6.435 11.171 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.157 5.994 8.837 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.652 6.774 8.362 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.623 8.704 9.025 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.048 8.194 10.647 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.134 7.914 11.200 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.392 6.837 9.842 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.746 8.485 9.025 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.258 9.284 8.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.670 10.747 9.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.233 10.431 10.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.674 9.658 11.144 1.00 0.00 H new ATOM 285 N PRO A 21 -4.992 6.633 9.835 1.00 0.00 N ATOM 286 CA PRO A 21 -6.405 6.523 9.509 1.00 0.00 C ATOM 287 C PRO A 21 -6.602 6.205 8.025 1.00 0.00 C ATOM 288 O PRO A 21 -5.835 6.666 7.180 1.00 0.00 O ATOM 289 CB PRO A 21 -7.008 7.858 9.915 1.00 0.00 C ATOM 290 CG PRO A 21 -5.841 8.828 10.019 1.00 0.00 C ATOM 291 CD PRO A 21 -4.557 8.014 10.027 1.00 0.00 C ATOM 0 HA PRO A 21 -6.895 5.703 10.035 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.735 8.199 9.178 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.534 7.776 10.866 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.847 9.523 9.180 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.920 9.425 10.928 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.882 8.331 9.232 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.019 8.133 10.967 1.00 0.00 H new ATOM 299 N THR A 22 -7.632 5.419 7.753 1.00 0.00 N ATOM 300 CA THR A 22 -7.940 5.034 6.386 1.00 0.00 C ATOM 301 C THR A 22 -9.165 5.797 5.880 1.00 0.00 C ATOM 302 O THR A 22 -9.678 5.509 4.799 1.00 0.00 O ATOM 303 CB THR A 22 -8.112 3.514 6.351 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.956 3.018 7.018 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.999 2.945 4.935 1.00 0.00 C ATOM 0 H THR A 22 -8.265 5.038 8.456 1.00 0.00 H new ATOM 0 HA THR A 22 -7.129 5.299 5.708 1.00 0.00 H new ATOM 0 HB THR A 22 -9.082 3.249 6.773 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.230 2.450 7.769 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.128 1.863 4.966 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.771 3.385 4.303 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.017 3.181 4.525 1.00 0.00 H new