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 -143:sc= -2.43 (180deg=-5.44!) USER MOD Single : A 14 THR OG1 : rot 160:sc= -0.0267 USER MOD Single : A 20 LYS NZ :NH3+ -111:sc= -0.0546 (180deg=-1.9!) USER MOD Single : A 22 THR OG1 : rot 161:sc= 0.943 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.813 -2.536 14.375 1.00 0.00 N ATOM 79 CA CYS A 7 -3.671 -1.364 14.326 1.00 0.00 C ATOM 80 C CYS A 7 -4.895 -1.627 15.205 1.00 0.00 C ATOM 81 O CYS A 7 -5.024 -2.702 15.790 1.00 0.00 O ATOM 82 CB CYS A 7 -4.064 -1.009 12.891 1.00 0.00 C ATOM 83 SG CYS A 7 -2.745 -0.205 11.910 1.00 0.00 S ATOM 0 HA CYS A 7 -3.130 -0.499 14.708 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.375 -1.920 12.379 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.930 -0.348 12.920 1.00 0.00 H new ATOM 88 N LEU A 8 -5.763 -0.628 15.270 1.00 0.00 N ATOM 89 CA LEU A 8 -6.972 -0.739 16.068 1.00 0.00 C ATOM 90 C LEU A 8 -8.014 -1.553 15.298 1.00 0.00 C ATOM 91 O LEU A 8 -8.488 -2.579 15.783 1.00 0.00 O ATOM 92 CB LEU A 8 -7.464 0.647 16.491 1.00 0.00 C ATOM 93 CG LEU A 8 -8.829 0.693 17.182 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.860 -0.237 18.396 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.209 2.128 17.548 1.00 0.00 C ATOM 0 H LEU A 8 -5.653 0.262 14.783 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.769 -1.276 16.994 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.724 1.084 17.162 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.506 1.282 15.606 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.580 0.331 16.480 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.841 -0.186 18.869 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.665 -1.260 18.075 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.096 0.071 19.110 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.183 2.133 18.038 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.461 2.541 18.224 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.255 2.734 16.643 1.00 0.00 H new ATOM 107 N ALA A 9 -8.339 -1.064 14.110 1.00 0.00 N ATOM 108 CA ALA A 9 -9.315 -1.733 13.267 1.00 0.00 C ATOM 109 C ALA A 9 -9.834 -0.751 12.215 1.00 0.00 C ATOM 110 O ALA A 9 -10.832 -0.066 12.439 1.00 0.00 O ATOM 111 CB ALA A 9 -10.438 -2.301 14.138 1.00 0.00 C ATOM 0 H ALA A 9 -7.944 -0.212 13.711 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.856 -2.569 12.739 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.170 -2.803 13.506 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.022 -3.015 14.848 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.923 -1.490 14.681 1.00 0.00 H new ATOM 117 N GLY A 10 -9.133 -0.712 11.091 1.00 0.00 N ATOM 118 CA GLY A 10 -9.510 0.176 10.005 1.00 0.00 C ATOM 119 C GLY A 10 -8.315 1.006 9.535 1.00 0.00 C ATOM 120 O GLY A 10 -8.168 1.271 8.343 1.00 0.00 O ATOM 0 H GLY A 10 -8.306 -1.281 10.909 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.901 -0.408 9.172 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.311 0.839 10.334 1.00 0.00 H new ATOM 124 N TYR A 11 -7.490 1.395 10.497 1.00 0.00 N ATOM 125 CA TYR A 11 -6.312 2.189 10.197 1.00 0.00 C ATOM 126 C TYR A 11 -5.417 1.480 9.179 1.00 0.00 C ATOM 127 O TYR A 11 -5.479 0.260 9.036 1.00 0.00 O ATOM 128 CB TYR A 11 -5.550 2.331 11.517 1.00 0.00 C ATOM 129 CG TYR A 11 -6.250 3.218 12.547 1.00 0.00 C ATOM 130 CD1 TYR A 11 -7.178 2.673 13.412 1.00 0.00 C ATOM 131 CD2 TYR A 11 -5.954 4.565 12.612 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.837 3.509 14.381 1.00 0.00 C ATOM 133 CE2 TYR A 11 -6.614 5.401 13.582 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.522 4.832 14.418 1.00 0.00 C ATOM 135 OH TYR A 11 -8.145 5.622 15.334 1.00 0.00 O ATOM 0 H TYR A 11 -7.615 1.174 11.485 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.597 3.152 9.774 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.401 1.341 11.947 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.561 2.741 11.312 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.409 1.619 13.362 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.228 4.992 11.936 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.565 3.095 15.063 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.392 6.456 13.643 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.821 6.543 15.246 1.00 0.00 H new ATOM 145 N MET A 12 -4.603 2.275 8.498 1.00 0.00 N ATOM 146 CA MET A 12 -3.696 1.739 7.498 1.00 0.00 C ATOM 147 C MET A 12 -2.246 1.810 7.979 1.00 0.00 C ATOM 148 O MET A 12 -1.925 2.579 8.883 1.00 0.00 O ATOM 149 CB MET A 12 -3.843 2.533 6.198 1.00 0.00 C ATOM 150 CG MET A 12 -3.884 4.037 6.474 1.00 0.00 C ATOM 151 SD MET A 12 -3.482 4.942 4.990 1.00 0.00 S ATOM 152 CE MET A 12 -3.475 6.607 5.634 1.00 0.00 C ATOM 0 H MET A 12 -4.553 3.286 8.620 1.00 0.00 H new ATOM 0 HA MET A 12 -3.951 0.693 7.326 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.011 2.305 5.532 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.755 2.229 5.684 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.875 4.323 6.827 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.178 4.289 7.266 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.889 7.287 4.889 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.080 6.649 6.540 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.452 6.903 5.867 1.00 0.00 H new ATOM 162 N ARG A 13 -1.408 0.997 7.352 1.00 0.00 N ATOM 163 CA ARG A 13 0.001 0.958 7.704 1.00 0.00 C ATOM 164 C ARG A 13 0.815 1.814 6.732 1.00 0.00 C ATOM 165 O ARG A 13 1.044 1.416 5.591 1.00 0.00 O ATOM 166 CB ARG A 13 0.534 -0.476 7.681 1.00 0.00 C ATOM 167 CG ARG A 13 -0.184 -1.345 8.715 1.00 0.00 C ATOM 168 CD ARG A 13 0.809 -1.943 9.714 1.00 0.00 C ATOM 169 NE ARG A 13 0.249 -3.178 10.307 1.00 0.00 N ATOM 170 CZ ARG A 13 0.846 -3.883 11.277 1.00 0.00 C ATOM 171 NH1 ARG A 13 2.026 -3.480 11.769 1.00 0.00 N ATOM 172 NH2 ARG A 13 0.264 -4.991 11.756 1.00 0.00 N ATOM 0 H ARG A 13 -1.678 0.360 6.602 1.00 0.00 H new ATOM 0 HA ARG A 13 0.102 1.355 8.714 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.399 -0.902 6.687 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.605 -0.473 7.884 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.924 -0.747 9.246 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.724 -2.146 8.210 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.752 -2.165 9.214 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.028 -1.219 10.499 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.648 -3.513 9.955 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.469 -2.637 11.405 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.481 -4.017 12.508 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.634 -5.298 11.382 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.719 -5.528 12.495 1.00 0.00 H new ATOM 186 N THR A 14 1.231 2.974 7.220 1.00 0.00 N ATOM 187 CA THR A 14 2.016 3.889 6.408 1.00 0.00 C ATOM 188 C THR A 14 3.371 3.267 6.063 1.00 0.00 C ATOM 189 O THR A 14 3.550 2.056 6.176 1.00 0.00 O ATOM 190 CB THR A 14 2.129 5.214 7.164 1.00 0.00 C ATOM 191 OG1 THR A 14 2.715 4.853 8.412 1.00 0.00 O ATOM 192 CG2 THR A 14 0.764 5.789 7.545 1.00 0.00 C ATOM 0 H THR A 14 1.039 3.301 8.167 1.00 0.00 H new ATOM 0 HA THR A 14 1.531 4.085 5.452 1.00 0.00 H new ATOM 0 HB THR A 14 2.668 5.936 6.551 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.115 5.645 8.827 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.901 6.729 8.079 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.179 5.967 6.642 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.237 5.082 8.185 1.00 0.00 H new ATOM 200 N ALA A 15 4.291 4.126 5.648 1.00 0.00 N ATOM 201 CA ALA A 15 5.625 3.678 5.287 1.00 0.00 C ATOM 202 C ALA A 15 6.536 3.761 6.512 1.00 0.00 C ATOM 203 O ALA A 15 7.758 3.816 6.379 1.00 0.00 O ATOM 204 CB ALA A 15 6.145 4.514 4.116 1.00 0.00 C ATOM 0 H ALA A 15 4.138 5.130 5.554 1.00 0.00 H new ATOM 0 HA ALA A 15 5.605 2.638 4.962 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.146 4.178 3.845 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.479 4.397 3.261 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.181 5.564 4.406 1.00 0.00 H new ATOM 210 N ASP A 16 5.907 3.769 7.678 1.00 0.00 N ATOM 211 CA ASP A 16 6.646 3.845 8.927 1.00 0.00 C ATOM 212 C ASP A 16 6.158 2.744 9.871 1.00 0.00 C ATOM 213 O ASP A 16 6.562 2.693 11.032 1.00 0.00 O ATOM 214 CB ASP A 16 6.425 5.192 9.617 1.00 0.00 C ATOM 215 CG ASP A 16 7.363 5.479 10.791 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.485 4.929 10.769 1.00 0.00 O ATOM 217 OD2 ASP A 16 6.937 6.242 11.685 1.00 0.00 O ATOM 0 H ASP A 16 4.894 3.724 7.784 1.00 0.00 H new ATOM 0 HA ASP A 16 7.705 3.726 8.700 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.539 5.985 8.878 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.396 5.236 9.974 1.00 0.00 H new ATOM 222 N GLY A 17 5.297 1.891 9.338 1.00 0.00 N ATOM 223 CA GLY A 17 4.749 0.794 10.118 1.00 0.00 C ATOM 224 C GLY A 17 3.721 1.303 11.132 1.00 0.00 C ATOM 225 O GLY A 17 3.271 0.552 11.996 1.00 0.00 O ATOM 0 H GLY A 17 4.965 1.937 8.375 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.281 0.068 9.453 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.554 0.276 10.639 1.00 0.00 H new ATOM 229 N ARG A 18 3.380 2.576 10.992 1.00 0.00 N ATOM 230 CA ARG A 18 2.415 3.194 11.885 1.00 0.00 C ATOM 231 C ARG A 18 0.996 2.747 11.526 1.00 0.00 C ATOM 232 O ARG A 18 0.814 1.840 10.716 1.00 0.00 O ATOM 233 CB ARG A 18 2.496 4.720 11.812 1.00 0.00 C ATOM 234 CG ARG A 18 3.228 5.290 13.028 1.00 0.00 C ATOM 235 CD ARG A 18 2.252 5.983 13.981 1.00 0.00 C ATOM 236 NE ARG A 18 2.995 6.848 14.925 1.00 0.00 N ATOM 237 CZ ARG A 18 2.498 7.292 16.087 1.00 0.00 C ATOM 238 NH1 ARG A 18 1.255 6.954 16.457 1.00 0.00 N ATOM 239 NH2 ARG A 18 3.244 8.073 16.881 1.00 0.00 N ATOM 0 H ARG A 18 3.755 3.196 10.274 1.00 0.00 H new ATOM 0 HA ARG A 18 2.653 2.877 12.900 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.013 5.017 10.900 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.491 5.139 11.759 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.747 4.488 13.553 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.987 6.000 12.700 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.538 6.579 13.413 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.678 5.238 14.532 1.00 0.00 H new ATOM 0 HE ARG A 18 3.945 7.123 14.675 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.687 6.359 15.854 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.877 7.292 17.342 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.191 8.329 16.600 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.865 8.411 17.766 1.00 0.00 H new ATOM 253 N CYS A 19 0.028 3.406 12.146 1.00 0.00 N ATOM 254 CA CYS A 19 -1.368 3.088 11.902 1.00 0.00 C ATOM 255 C CYS A 19 -2.128 4.398 11.681 1.00 0.00 C ATOM 256 O CYS A 19 -2.575 5.029 12.637 1.00 0.00 O ATOM 257 CB CYS A 19 -1.970 2.266 13.044 1.00 0.00 C ATOM 258 SG CYS A 19 -1.285 0.577 13.216 1.00 0.00 S ATOM 0 H CYS A 19 0.183 4.159 12.817 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.450 2.466 11.011 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.816 2.803 13.980 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.047 2.193 12.892 1.00 0.00 H new ATOM 263 N LYS A 20 -2.250 4.767 10.414 1.00 0.00 N ATOM 264 CA LYS A 20 -2.947 5.990 10.055 1.00 0.00 C ATOM 265 C LYS A 20 -4.416 5.670 9.772 1.00 0.00 C ATOM 266 O LYS A 20 -4.786 4.505 9.630 1.00 0.00 O ATOM 267 CB LYS A 20 -2.236 6.692 8.896 1.00 0.00 C ATOM 268 CG LYS A 20 -1.522 7.956 9.377 1.00 0.00 C ATOM 269 CD LYS A 20 -0.475 7.624 10.442 1.00 0.00 C ATOM 270 CE LYS A 20 0.143 8.898 11.021 1.00 0.00 C ATOM 271 NZ LYS A 20 1.420 8.592 11.702 1.00 0.00 N ATOM 0 H LYS A 20 -1.878 4.240 9.624 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.928 6.697 10.885 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.514 6.013 8.442 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.960 6.951 8.123 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.042 8.450 8.532 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.251 8.657 9.785 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.936 7.044 11.241 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.307 7.002 10.007 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.314 9.621 10.224 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.550 9.358 11.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.306 8.722 12.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.691 7.607 11.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.162 9.231 11.352 1.00 0.00 H new ATOM 285 N PRO A 21 -5.236 6.753 9.696 1.00 0.00 N ATOM 286 CA PRO A 21 -6.656 6.599 9.433 1.00 0.00 C ATOM 287 C PRO A 21 -6.908 6.263 7.962 1.00 0.00 C ATOM 288 O PRO A 21 -6.231 6.784 7.077 1.00 0.00 O ATOM 289 CB PRO A 21 -7.280 7.920 9.856 1.00 0.00 C ATOM 290 CG PRO A 21 -6.140 8.923 9.903 1.00 0.00 C ATOM 291 CD PRO A 21 -4.834 8.147 9.859 1.00 0.00 C ATOM 0 HA PRO A 21 -7.098 5.770 9.985 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.047 8.234 9.148 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.762 7.830 10.830 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.203 9.612 9.061 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.197 9.523 10.811 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -4.205 8.477 9.032 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.258 8.289 10.774 1.00 0.00 H new ATOM 299 N THR A 22 -7.885 5.394 7.746 1.00 0.00 N ATOM 300 CA THR A 22 -8.235 4.982 6.396 1.00 0.00 C ATOM 301 C THR A 22 -9.492 5.716 5.925 1.00 0.00 C ATOM 302 O THR A 22 -10.039 5.401 4.868 1.00 0.00 O ATOM 303 CB THR A 22 -8.381 3.459 6.390 1.00 0.00 C ATOM 304 OG1 THR A 22 -7.188 2.994 7.015 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.318 2.872 4.980 1.00 0.00 C ATOM 0 H THR A 22 -8.445 4.964 8.482 1.00 0.00 H new ATOM 0 HA THR A 22 -7.454 5.250 5.684 1.00 0.00 H new ATOM 0 HB THR A 22 -9.327 3.182 6.856 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.321 2.076 7.332 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.427 1.789 5.032 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.124 3.289 4.376 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.359 3.119 4.526 1.00 0.00 H new