USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=5 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 -138:sc= -2.16 (180deg=-4.3!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.285 USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0585) USER MOD Single : A 22 THR OG1 : rot 158:sc= -0.449 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.680 -2.547 14.396 1.00 0.00 N ATOM 79 CA CYS A 7 -3.629 -1.449 14.327 1.00 0.00 C ATOM 80 C CYS A 7 -4.842 -1.808 15.188 1.00 0.00 C ATOM 81 O CYS A 7 -4.898 -2.891 15.767 1.00 0.00 O ATOM 82 CB CYS A 7 -4.027 -1.137 12.883 1.00 0.00 C ATOM 83 SG CYS A 7 -2.654 -0.574 11.813 1.00 0.00 S ATOM 0 HA CYS A 7 -3.167 -0.540 14.713 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.470 -2.030 12.442 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.800 -0.369 12.892 1.00 0.00 H new ATOM 88 N LEU A 8 -5.783 -0.877 15.246 1.00 0.00 N ATOM 89 CA LEU A 8 -6.991 -1.081 16.027 1.00 0.00 C ATOM 90 C LEU A 8 -8.046 -1.770 15.156 1.00 0.00 C ATOM 91 O LEU A 8 -8.561 -2.826 15.520 1.00 0.00 O ATOM 92 CB LEU A 8 -7.465 0.240 16.636 1.00 0.00 C ATOM 93 CG LEU A 8 -8.817 0.201 17.351 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.835 -0.881 18.432 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.179 1.577 17.913 1.00 0.00 C ATOM 0 H LEU A 8 -5.733 0.021 14.765 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.792 -1.741 16.871 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.711 0.582 17.345 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.517 0.985 15.842 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.582 -0.061 16.620 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.807 -0.887 18.925 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.653 -1.854 17.976 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.057 -0.674 19.167 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.144 1.522 18.416 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.416 1.891 18.625 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.235 2.299 17.099 1.00 0.00 H new ATOM 107 N ALA A 9 -8.333 -1.144 14.025 1.00 0.00 N ATOM 108 CA ALA A 9 -9.316 -1.684 13.100 1.00 0.00 C ATOM 109 C ALA A 9 -9.770 -0.579 12.144 1.00 0.00 C ATOM 110 O ALA A 9 -10.525 0.311 12.531 1.00 0.00 O ATOM 111 CB ALA A 9 -10.480 -2.288 13.889 1.00 0.00 C ATOM 0 H ALA A 9 -7.903 -0.268 13.727 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.881 -2.482 12.498 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.218 -2.693 13.196 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.109 -3.086 14.532 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.944 -1.515 14.502 1.00 0.00 H new ATOM 117 N GLY A 10 -9.290 -0.673 10.912 1.00 0.00 N ATOM 118 CA GLY A 10 -9.638 0.307 9.897 1.00 0.00 C ATOM 119 C GLY A 10 -8.415 1.133 9.492 1.00 0.00 C ATOM 120 O GLY A 10 -8.274 1.510 8.329 1.00 0.00 O ATOM 0 H GLY A 10 -8.663 -1.412 10.594 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.046 -0.199 9.022 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.418 0.967 10.276 1.00 0.00 H new ATOM 124 N TYR A 11 -7.563 1.391 10.474 1.00 0.00 N ATOM 125 CA TYR A 11 -6.358 2.166 10.235 1.00 0.00 C ATOM 126 C TYR A 11 -5.441 1.458 9.235 1.00 0.00 C ATOM 127 O TYR A 11 -5.508 0.239 9.082 1.00 0.00 O ATOM 128 CB TYR A 11 -5.644 2.263 11.584 1.00 0.00 C ATOM 129 CG TYR A 11 -6.383 3.114 12.619 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.443 4.484 12.469 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.989 2.511 13.702 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.139 5.286 13.443 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.685 3.311 14.676 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.725 4.659 14.498 1.00 0.00 C ATOM 135 OH TYR A 11 -8.382 5.416 15.418 1.00 0.00 O ATOM 0 H TYR A 11 -7.684 1.077 11.437 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.606 3.144 9.823 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.508 1.258 11.985 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.650 2.681 11.428 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.968 4.956 11.621 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.941 1.438 13.819 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.194 6.359 13.338 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.164 2.852 15.528 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.752 4.835 16.115 1.00 0.00 H new ATOM 145 N MET A 12 -4.605 2.252 8.582 1.00 0.00 N ATOM 146 CA MET A 12 -3.675 1.716 7.602 1.00 0.00 C ATOM 147 C MET A 12 -2.230 1.847 8.088 1.00 0.00 C ATOM 148 O MET A 12 -1.933 2.680 8.943 1.00 0.00 O ATOM 149 CB MET A 12 -3.839 2.467 6.280 1.00 0.00 C ATOM 150 CG MET A 12 -4.006 3.969 6.519 1.00 0.00 C ATOM 151 SD MET A 12 -3.340 4.885 5.139 1.00 0.00 S ATOM 152 CE MET A 12 -3.143 6.489 5.897 1.00 0.00 C ATOM 0 H MET A 12 -4.552 3.262 8.712 1.00 0.00 H new ATOM 0 HA MET A 12 -3.896 0.658 7.459 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.969 2.290 5.647 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.707 2.082 5.744 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.061 4.210 6.650 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.496 4.258 7.438 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.466 7.263 5.200 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.748 6.540 6.802 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.095 6.645 6.152 1.00 0.00 H new ATOM 162 N ARG A 13 -1.370 1.012 7.524 1.00 0.00 N ATOM 163 CA ARG A 13 0.036 1.025 7.889 1.00 0.00 C ATOM 164 C ARG A 13 0.849 1.792 6.843 1.00 0.00 C ATOM 165 O ARG A 13 1.067 1.298 5.738 1.00 0.00 O ATOM 166 CB ARG A 13 0.587 -0.397 8.011 1.00 0.00 C ATOM 167 CG ARG A 13 0.564 -1.112 6.658 1.00 0.00 C ATOM 168 CD ARG A 13 1.974 -1.229 6.076 1.00 0.00 C ATOM 169 NE ARG A 13 2.248 -2.632 5.693 1.00 0.00 N ATOM 170 CZ ARG A 13 3.477 -3.147 5.553 1.00 0.00 C ATOM 171 NH1 ARG A 13 4.553 -2.377 5.765 1.00 0.00 N ATOM 172 NH2 ARG A 13 3.630 -4.431 5.203 1.00 0.00 N ATOM 0 H ARG A 13 -1.620 0.321 6.816 1.00 0.00 H new ATOM 0 HA ARG A 13 0.123 1.520 8.856 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.608 -0.364 8.392 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.004 -0.959 8.734 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.131 -2.106 6.775 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.075 -0.566 5.965 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.072 -0.580 5.206 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.708 -0.893 6.809 1.00 0.00 H new ATOM 0 HE ARG A 13 1.451 -3.246 5.525 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.436 -1.400 6.033 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.489 -2.768 5.659 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.811 -5.017 5.043 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.566 -4.823 5.097 1.00 0.00 H new ATOM 186 N THR A 14 1.274 2.985 7.230 1.00 0.00 N ATOM 187 CA THR A 14 2.058 3.824 6.339 1.00 0.00 C ATOM 188 C THR A 14 3.339 3.102 5.917 1.00 0.00 C ATOM 189 O THR A 14 3.386 1.874 5.898 1.00 0.00 O ATOM 190 CB THR A 14 2.316 5.155 7.049 1.00 0.00 C ATOM 191 OG1 THR A 14 3.207 4.817 8.108 1.00 0.00 O ATOM 192 CG2 THR A 14 1.073 5.688 7.764 1.00 0.00 C ATOM 0 H THR A 14 1.091 3.391 8.148 1.00 0.00 H new ATOM 0 HA THR A 14 1.519 4.031 5.414 1.00 0.00 H new ATOM 0 HB THR A 14 2.661 5.892 6.324 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.428 5.623 8.619 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.311 6.634 8.251 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.275 5.844 7.038 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.746 4.966 8.513 1.00 0.00 H new ATOM 200 N ALA A 15 4.347 3.897 5.589 1.00 0.00 N ATOM 201 CA ALA A 15 5.625 3.349 5.169 1.00 0.00 C ATOM 202 C ALA A 15 6.557 3.254 6.378 1.00 0.00 C ATOM 203 O ALA A 15 7.720 2.873 6.243 1.00 0.00 O ATOM 204 CB ALA A 15 6.209 4.215 4.050 1.00 0.00 C ATOM 0 H ALA A 15 4.304 4.916 5.606 1.00 0.00 H new ATOM 0 HA ALA A 15 5.498 2.342 4.771 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.168 3.804 3.735 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.523 4.226 3.203 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.352 5.232 4.414 1.00 0.00 H new ATOM 210 N ASP A 16 6.013 3.607 7.533 1.00 0.00 N ATOM 211 CA ASP A 16 6.781 3.566 8.766 1.00 0.00 C ATOM 212 C ASP A 16 6.127 2.579 9.735 1.00 0.00 C ATOM 213 O ASP A 16 6.693 2.263 10.781 1.00 0.00 O ATOM 214 CB ASP A 16 6.815 4.939 9.440 1.00 0.00 C ATOM 215 CG ASP A 16 8.198 5.587 9.516 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.879 5.598 8.468 1.00 0.00 O ATOM 217 OD2 ASP A 16 8.544 6.059 10.621 1.00 0.00 O ATOM 0 H ASP A 16 5.049 3.923 7.641 1.00 0.00 H new ATOM 0 HA ASP A 16 7.798 3.260 8.520 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.146 5.609 8.900 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.420 4.841 10.451 1.00 0.00 H new ATOM 222 N GLY A 17 4.945 2.119 9.354 1.00 0.00 N ATOM 223 CA GLY A 17 4.208 1.175 10.177 1.00 0.00 C ATOM 224 C GLY A 17 3.177 1.895 11.047 1.00 0.00 C ATOM 225 O GLY A 17 2.359 1.254 11.707 1.00 0.00 O ATOM 0 H GLY A 17 4.479 2.382 8.486 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.706 0.446 9.540 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.901 0.621 10.811 1.00 0.00 H new ATOM 229 N ARG A 18 3.247 3.218 11.021 1.00 0.00 N ATOM 230 CA ARG A 18 2.330 4.032 11.799 1.00 0.00 C ATOM 231 C ARG A 18 0.889 3.789 11.346 1.00 0.00 C ATOM 232 O ARG A 18 0.507 4.178 10.244 1.00 0.00 O ATOM 233 CB ARG A 18 2.657 5.520 11.657 1.00 0.00 C ATOM 234 CG ARG A 18 4.145 5.780 11.904 1.00 0.00 C ATOM 235 CD ARG A 18 4.360 7.137 12.576 1.00 0.00 C ATOM 236 NE ARG A 18 5.275 7.967 11.761 1.00 0.00 N ATOM 237 CZ ARG A 18 4.957 8.483 10.566 1.00 0.00 C ATOM 238 NH1 ARG A 18 3.746 8.258 10.040 1.00 0.00 N ATOM 239 NH2 ARG A 18 5.851 9.224 9.897 1.00 0.00 N ATOM 0 H ARG A 18 3.926 3.746 10.473 1.00 0.00 H new ATOM 0 HA ARG A 18 2.439 3.746 12.845 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.385 5.862 10.658 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.061 6.096 12.365 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.557 4.990 12.532 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.685 5.749 10.958 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.404 7.647 12.698 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.775 6.996 13.574 1.00 0.00 H new ATOM 0 HE ARG A 18 6.206 8.158 12.132 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.066 7.694 10.549 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.504 8.651 9.130 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.773 9.395 10.297 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.609 9.617 8.987 1.00 0.00 H new ATOM 253 N CYS A 19 0.127 3.145 12.220 1.00 0.00 N ATOM 254 CA CYS A 19 -1.263 2.846 11.924 1.00 0.00 C ATOM 255 C CYS A 19 -2.026 4.168 11.814 1.00 0.00 C ATOM 256 O CYS A 19 -2.471 4.717 12.821 1.00 0.00 O ATOM 257 CB CYS A 19 -1.878 1.917 12.973 1.00 0.00 C ATOM 258 SG CYS A 19 -1.155 0.237 13.027 1.00 0.00 S ATOM 0 H CYS A 19 0.447 2.822 13.133 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.329 2.310 10.977 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.767 2.377 13.955 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.947 1.831 12.780 1.00 0.00 H new ATOM 263 N LYS A 20 -2.155 4.639 10.583 1.00 0.00 N ATOM 264 CA LYS A 20 -2.857 5.885 10.328 1.00 0.00 C ATOM 265 C LYS A 20 -4.313 5.582 9.970 1.00 0.00 C ATOM 266 O LYS A 20 -4.687 4.422 9.803 1.00 0.00 O ATOM 267 CB LYS A 20 -2.122 6.707 9.268 1.00 0.00 C ATOM 268 CG LYS A 20 -1.490 7.957 9.884 1.00 0.00 C ATOM 269 CD LYS A 20 -0.113 8.232 9.276 1.00 0.00 C ATOM 270 CE LYS A 20 0.437 9.579 9.750 1.00 0.00 C ATOM 271 NZ LYS A 20 1.223 10.224 8.675 1.00 0.00 N ATOM 0 H LYS A 20 -1.785 4.180 9.751 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.871 6.504 11.225 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.349 6.097 8.801 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.818 6.997 8.481 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.141 8.816 9.721 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.396 7.828 10.962 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.577 7.435 9.554 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.184 8.227 8.188 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.385 10.230 10.048 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.064 9.434 10.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.714 11.058 9.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.923 9.550 8.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.586 10.518 7.908 1.00 0.00 H new ATOM 285 N PRO A 21 -5.118 6.674 9.861 1.00 0.00 N ATOM 286 CA PRO A 21 -6.525 6.536 9.528 1.00 0.00 C ATOM 287 C PRO A 21 -6.707 6.211 8.044 1.00 0.00 C ATOM 288 O PRO A 21 -5.935 6.670 7.204 1.00 0.00 O ATOM 289 CB PRO A 21 -7.155 7.860 9.927 1.00 0.00 C ATOM 290 CG PRO A 21 -6.008 8.852 10.036 1.00 0.00 C ATOM 291 CD PRO A 21 -4.709 8.063 10.052 1.00 0.00 C ATOM 0 HA PRO A 21 -7.003 5.709 10.053 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.883 8.185 9.184 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.685 7.770 10.875 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.023 9.546 9.196 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.104 9.448 10.944 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -4.037 8.391 9.259 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.178 8.194 10.995 1.00 0.00 H new ATOM 299 N THR A 22 -7.734 5.421 7.767 1.00 0.00 N ATOM 300 CA THR A 22 -8.028 5.028 6.398 1.00 0.00 C ATOM 301 C THR A 22 -9.312 5.704 5.914 1.00 0.00 C ATOM 302 O THR A 22 -9.814 5.390 4.835 1.00 0.00 O ATOM 303 CB THR A 22 -8.089 3.500 6.347 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.903 3.082 7.019 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.925 2.954 4.928 1.00 0.00 C ATOM 0 H THR A 22 -8.373 5.042 8.466 1.00 0.00 H new ATOM 0 HA THR A 22 -7.246 5.359 5.715 1.00 0.00 H new ATOM 0 HB THR A 22 -9.040 3.161 6.758 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.018 2.165 7.345 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.976 1.865 4.949 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.722 3.343 4.294 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.960 3.264 4.528 1.00 0.00 H new