USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 152:sc= -0.248 (180deg=-1.61!) USER MOD Single : A 14 THR OG1 : rot -106:sc= 0.953 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -65:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -5.189 -4.053 -1.872 1.00 0.00 N ATOM 88 CA VAL A 8 -5.147 -5.443 -2.411 1.00 0.00 C ATOM 89 C VAL A 8 -4.880 -6.423 -1.266 1.00 0.00 C ATOM 90 O VAL A 8 -4.888 -6.056 -0.106 1.00 0.00 O ATOM 91 CB VAL A 8 -4.028 -5.555 -3.449 1.00 0.00 C ATOM 92 CG1 VAL A 8 -4.370 -6.658 -4.452 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.882 -4.223 -4.190 1.00 0.00 C ATOM 0 HA VAL A 8 -6.102 -5.681 -2.880 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.092 -5.797 -2.946 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.573 -6.738 -5.191 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.474 -7.608 -3.927 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.307 -6.416 -4.954 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.085 -4.303 -4.929 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.819 -3.981 -4.692 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.638 -3.435 -3.477 1.00 0.00 H new ATOM 103 N ALA A 9 -4.643 -7.665 -1.581 1.00 0.00 N ATOM 104 CA ALA A 9 -4.376 -8.667 -0.511 1.00 0.00 C ATOM 105 C ALA A 9 -2.928 -8.532 -0.038 1.00 0.00 C ATOM 106 O ALA A 9 -2.004 -8.521 -0.828 1.00 0.00 O ATOM 107 CB ALA A 9 -4.601 -10.075 -1.066 1.00 0.00 C ATOM 0 H ALA A 9 -4.622 -8.030 -2.533 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.050 -8.494 0.328 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.406 -10.810 -0.285 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.632 -10.172 -1.406 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.925 -10.248 -1.903 1.00 0.00 H new ATOM 113 N GLY A 10 -2.722 -8.429 1.246 1.00 0.00 N ATOM 114 CA GLY A 10 -1.333 -8.296 1.767 1.00 0.00 C ATOM 115 C GLY A 10 -0.824 -6.874 1.512 1.00 0.00 C ATOM 116 O GLY A 10 0.358 -6.608 1.575 1.00 0.00 O ATOM 0 H GLY A 10 -3.454 -8.431 1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.311 -8.515 2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.680 -9.020 1.280 1.00 0.00 H new ATOM 120 N TYR A 11 -1.709 -5.960 1.222 1.00 0.00 N ATOM 121 CA TYR A 11 -1.273 -4.559 0.964 1.00 0.00 C ATOM 122 C TYR A 11 -1.349 -3.756 2.265 1.00 0.00 C ATOM 123 O TYR A 11 -2.419 -3.465 2.764 1.00 0.00 O ATOM 124 CB TYR A 11 -2.186 -3.923 -0.087 1.00 0.00 C ATOM 125 CG TYR A 11 -1.349 -3.407 -1.233 1.00 0.00 C ATOM 126 CD1 TYR A 11 -1.042 -4.246 -2.310 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.881 -2.088 -1.216 1.00 0.00 C ATOM 128 CE1 TYR A 11 -0.266 -3.765 -3.372 1.00 0.00 C ATOM 129 CE2 TYR A 11 -0.104 -1.606 -2.278 1.00 0.00 C ATOM 130 CZ TYR A 11 0.204 -2.446 -3.355 1.00 0.00 C ATOM 131 OH TYR A 11 0.969 -1.973 -4.400 1.00 0.00 O ATOM 0 H TYR A 11 -2.714 -6.123 1.153 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.247 -4.559 0.596 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.907 -4.656 -0.450 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.757 -3.107 0.357 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.403 -5.264 -2.322 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.119 -1.442 -0.384 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.030 -4.412 -4.204 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.257 -0.588 -2.266 1.00 0.00 H new ATOM 0 HH TYR A 11 1.212 -1.039 -4.231 1.00 0.00 H new ATOM 141 N MET A 12 -0.224 -3.402 2.820 1.00 0.00 N ATOM 142 CA MET A 12 -0.230 -2.622 4.089 1.00 0.00 C ATOM 143 C MET A 12 -0.855 -1.246 3.846 1.00 0.00 C ATOM 144 O MET A 12 -0.807 -0.715 2.754 1.00 0.00 O ATOM 145 CB MET A 12 1.208 -2.444 4.584 1.00 0.00 C ATOM 146 CG MET A 12 1.554 -3.570 5.558 1.00 0.00 C ATOM 147 SD MET A 12 3.292 -3.433 6.043 1.00 0.00 S ATOM 148 CE MET A 12 3.182 -1.803 6.821 1.00 0.00 C ATOM 0 H MET A 12 0.701 -3.619 2.449 1.00 0.00 H new ATOM 0 HA MET A 12 -0.813 -3.158 4.838 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.898 -2.453 3.740 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.318 -1.477 5.075 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.914 -3.514 6.438 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.370 -4.538 5.092 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.943 -1.718 7.596 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.341 -1.030 6.069 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.195 -1.678 7.267 1.00 0.00 H new ATOM 158 N ARG A 13 -1.437 -0.664 4.859 1.00 0.00 N ATOM 159 CA ARG A 13 -2.060 0.678 4.691 1.00 0.00 C ATOM 160 C ARG A 13 -1.256 1.711 5.481 1.00 0.00 C ATOM 161 O ARG A 13 -0.547 1.379 6.411 1.00 0.00 O ATOM 162 CB ARG A 13 -3.500 0.640 5.214 1.00 0.00 C ATOM 163 CG ARG A 13 -4.241 -0.538 4.581 1.00 0.00 C ATOM 164 CD ARG A 13 -4.216 -1.731 5.538 1.00 0.00 C ATOM 165 NE ARG A 13 -5.444 -2.553 5.339 1.00 0.00 N ATOM 166 CZ ARG A 13 -5.401 -3.620 4.589 1.00 0.00 C ATOM 167 NH1 ARG A 13 -5.424 -3.504 3.289 1.00 0.00 N ATOM 168 NH2 ARG A 13 -5.334 -4.802 5.137 1.00 0.00 N ATOM 0 H ARG A 13 -1.508 -1.061 5.796 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.065 0.950 3.636 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.502 0.543 6.300 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.009 1.574 4.976 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.271 -0.257 4.360 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.774 -0.808 3.634 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.327 -2.336 5.359 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.162 -1.383 6.569 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.318 -2.281 5.789 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.476 -2.580 2.860 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.390 -4.337 2.702 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.315 -4.893 6.153 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.300 -5.635 4.550 1.00 0.00 H new ATOM 182 N THR A 14 -1.354 2.959 5.119 1.00 0.00 N ATOM 183 CA THR A 14 -0.589 4.008 5.850 1.00 0.00 C ATOM 184 C THR A 14 -1.521 5.176 6.193 1.00 0.00 C ATOM 185 O THR A 14 -2.514 5.390 5.527 1.00 0.00 O ATOM 186 CB THR A 14 0.556 4.513 4.968 1.00 0.00 C ATOM 187 OG1 THR A 14 0.020 5.079 3.779 1.00 0.00 O ATOM 188 CG2 THR A 14 1.478 3.348 4.607 1.00 0.00 C ATOM 0 H THR A 14 -1.930 3.299 4.349 1.00 0.00 H new ATOM 0 HA THR A 14 -0.182 3.586 6.769 1.00 0.00 H new ATOM 0 HB THR A 14 1.125 5.269 5.509 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.176 4.469 3.028 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.292 3.710 3.979 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.888 2.913 5.518 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.912 2.590 4.066 1.00 0.00 H new ATOM 196 N PRO A 15 -1.165 5.899 7.226 1.00 0.00 N ATOM 197 CA PRO A 15 -1.945 7.059 7.688 1.00 0.00 C ATOM 198 C PRO A 15 -1.681 8.268 6.784 1.00 0.00 C ATOM 199 O PRO A 15 -2.491 9.164 6.678 1.00 0.00 O ATOM 200 CB PRO A 15 -1.414 7.306 9.102 1.00 0.00 C ATOM 201 CG PRO A 15 -0.007 6.664 9.161 1.00 0.00 C ATOM 202 CD PRO A 15 0.049 5.626 8.023 1.00 0.00 C ATOM 0 HA PRO A 15 -3.022 6.892 7.667 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.363 8.374 9.316 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.074 6.863 9.847 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.769 7.419 9.036 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.163 6.189 10.128 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.953 5.739 7.424 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.050 4.608 8.412 1.00 0.00 H new ATOM 210 N ASP A 16 -0.550 8.293 6.130 1.00 0.00 N ATOM 211 CA ASP A 16 -0.235 9.439 5.233 1.00 0.00 C ATOM 212 C ASP A 16 -1.288 9.524 4.126 1.00 0.00 C ATOM 213 O ASP A 16 -1.885 10.558 3.902 1.00 0.00 O ATOM 214 CB ASP A 16 1.146 9.232 4.606 1.00 0.00 C ATOM 215 CG ASP A 16 1.953 10.526 4.706 1.00 0.00 C ATOM 216 OD1 ASP A 16 1.440 11.554 4.294 1.00 0.00 O ATOM 217 OD2 ASP A 16 3.072 10.467 5.191 1.00 0.00 O ATOM 0 H ASP A 16 0.167 7.570 6.179 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.238 10.363 5.811 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.671 8.424 5.116 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.042 8.936 3.562 1.00 0.00 H new ATOM 222 N GLY A 17 -1.521 8.443 3.433 1.00 0.00 N ATOM 223 CA GLY A 17 -2.535 8.463 2.341 1.00 0.00 C ATOM 224 C GLY A 17 -1.996 7.707 1.126 1.00 0.00 C ATOM 225 O GLY A 17 -2.114 8.154 0.003 1.00 0.00 O ATOM 0 H GLY A 17 -1.054 7.548 3.576 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.463 8.005 2.684 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.769 9.492 2.067 1.00 0.00 H new ATOM 229 N ARG A 18 -1.405 6.562 1.340 1.00 0.00 N ATOM 230 CA ARG A 18 -0.862 5.780 0.194 1.00 0.00 C ATOM 231 C ARG A 18 -0.707 4.314 0.602 1.00 0.00 C ATOM 232 O ARG A 18 -0.372 4.004 1.728 1.00 0.00 O ATOM 233 CB ARG A 18 0.503 6.344 -0.207 1.00 0.00 C ATOM 234 CG ARG A 18 0.629 6.336 -1.732 1.00 0.00 C ATOM 235 CD ARG A 18 1.442 7.550 -2.184 1.00 0.00 C ATOM 236 NE ARG A 18 2.821 7.118 -2.549 1.00 0.00 N ATOM 237 CZ ARG A 18 3.547 7.857 -3.341 1.00 0.00 C ATOM 238 NH1 ARG A 18 3.398 9.153 -3.344 1.00 0.00 N ATOM 239 NH2 ARG A 18 4.426 7.299 -4.129 1.00 0.00 N ATOM 0 H ARG A 18 -1.275 6.136 2.258 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.548 5.851 -0.650 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.615 7.360 0.173 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.300 5.748 0.238 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.114 5.417 -2.062 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.360 6.357 -2.189 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.961 8.026 -3.038 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.481 8.292 -1.386 1.00 0.00 H new ATOM 0 HE ARG A 18 3.197 6.245 -2.179 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.713 9.589 -2.726 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.966 9.730 -3.964 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.544 6.286 -4.125 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.994 7.876 -4.749 1.00 0.00 H new ATOM 253 N CYS A 19 -0.953 3.409 -0.307 1.00 0.00 N ATOM 254 CA CYS A 19 -0.821 1.961 0.028 1.00 0.00 C ATOM 255 C CYS A 19 0.645 1.541 -0.097 1.00 0.00 C ATOM 256 O CYS A 19 1.413 2.143 -0.820 1.00 0.00 O ATOM 257 CB CYS A 19 -1.671 1.135 -0.939 1.00 0.00 C ATOM 258 SG CYS A 19 -3.133 0.507 -0.076 1.00 0.00 S ATOM 0 H CYS A 19 -1.239 3.609 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.163 1.791 1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.973 1.748 -1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.086 0.305 -1.336 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.856 -0.193 -0.899 1.00 0.00 H new ATOM 263 N LYS A 20 1.039 0.511 0.603 1.00 0.00 N ATOM 264 CA LYS A 20 2.455 0.056 0.520 1.00 0.00 C ATOM 265 C LYS A 20 2.492 -1.470 0.373 1.00 0.00 C ATOM 266 O LYS A 20 1.789 -2.173 1.073 1.00 0.00 O ATOM 267 CB LYS A 20 3.196 0.464 1.795 1.00 0.00 C ATOM 268 CG LYS A 20 4.097 1.664 1.500 1.00 0.00 C ATOM 269 CD LYS A 20 4.962 1.968 2.724 1.00 0.00 C ATOM 270 CE LYS A 20 5.007 3.479 2.955 1.00 0.00 C ATOM 271 NZ LYS A 20 6.389 3.978 2.703 1.00 0.00 N ATOM 0 H LYS A 20 0.443 -0.033 1.227 1.00 0.00 H new ATOM 0 HA LYS A 20 2.936 0.516 -0.343 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.481 0.716 2.579 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.793 -0.370 2.164 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.730 1.453 0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.491 2.533 1.245 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.556 1.467 3.603 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.970 1.582 2.575 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.301 3.980 2.293 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.705 3.711 3.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.421 5.006 2.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.052 3.508 3.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.660 3.769 1.721 1.00 0.00 H new ATOM 285 N PRO A 21 3.312 -1.942 -0.535 1.00 0.00 N ATOM 286 CA PRO A 21 3.459 -3.384 -0.797 1.00 0.00 C ATOM 287 C PRO A 21 4.359 -4.030 0.262 1.00 0.00 C ATOM 288 O PRO A 21 5.431 -3.541 0.560 1.00 0.00 O ATOM 289 CB PRO A 21 4.123 -3.432 -2.176 1.00 0.00 C ATOM 290 CG PRO A 21 4.826 -2.067 -2.370 1.00 0.00 C ATOM 291 CD PRO A 21 4.165 -1.085 -1.385 1.00 0.00 C ATOM 0 HA PRO A 21 2.513 -3.924 -0.764 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.841 -4.250 -2.233 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.383 -3.602 -2.958 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.895 -2.151 -2.174 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.717 -1.718 -3.397 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.910 -0.553 -0.793 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.576 -0.332 -1.909 1.00 0.00 H new ATOM 299 N THR A 22 3.934 -5.123 0.831 1.00 0.00 N ATOM 300 CA THR A 22 4.769 -5.795 1.869 1.00 0.00 C ATOM 301 C THR A 22 5.197 -7.175 1.365 1.00 0.00 C ATOM 302 O THR A 22 4.984 -8.179 2.018 1.00 0.00 O ATOM 303 CB THR A 22 3.961 -5.949 3.158 1.00 0.00 C ATOM 304 OG1 THR A 22 4.657 -6.807 4.052 1.00 0.00 O ATOM 305 CG2 THR A 22 2.591 -6.547 2.839 1.00 0.00 C ATOM 0 H THR A 22 3.046 -5.581 0.624 1.00 0.00 H new ATOM 0 HA THR A 22 5.654 -5.191 2.068 1.00 0.00 H new ATOM 0 HB THR A 22 3.828 -4.971 3.620 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.713 -7.706 3.665 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.018 -6.655 3.760 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.057 -5.888 2.155 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.720 -7.525 2.375 1.00 0.00 H new