USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 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 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -92:sc= 1.19 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 -54:sc= 0.869 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -5.391 -3.297 -1.157 1.00 0.00 N ATOM 88 CA VAL A 8 -5.543 -4.587 -1.886 1.00 0.00 C ATOM 89 C VAL A 8 -5.186 -5.743 -0.950 1.00 0.00 C ATOM 90 O VAL A 8 -4.955 -5.553 0.227 1.00 0.00 O ATOM 91 CB VAL A 8 -4.608 -4.607 -3.096 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.181 -5.532 -4.171 1.00 0.00 C ATOM 93 CG2 VAL A 8 -4.476 -3.190 -3.660 1.00 0.00 C ATOM 0 HA VAL A 8 -6.574 -4.693 -2.224 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.627 -4.971 -2.791 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.514 -5.545 -5.033 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.276 -6.541 -3.770 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -6.162 -5.170 -4.477 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.810 -3.202 -4.523 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.457 -2.827 -3.965 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.067 -2.531 -2.895 1.00 0.00 H new ATOM 103 N ALA A 9 -5.134 -6.940 -1.466 1.00 0.00 N ATOM 104 CA ALA A 9 -4.788 -8.106 -0.604 1.00 0.00 C ATOM 105 C ALA A 9 -3.267 -8.188 -0.457 1.00 0.00 C ATOM 106 O ALA A 9 -2.559 -8.498 -1.392 1.00 0.00 O ATOM 107 CB ALA A 9 -5.308 -9.393 -1.251 1.00 0.00 C ATOM 0 H ALA A 9 -5.316 -7.161 -2.445 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.246 -7.985 0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.055 -10.245 -0.620 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.391 -9.333 -1.362 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.849 -9.518 -2.232 1.00 0.00 H new ATOM 113 N GLY A 10 -2.760 -7.909 0.714 1.00 0.00 N ATOM 114 CA GLY A 10 -1.285 -7.968 0.918 1.00 0.00 C ATOM 115 C GLY A 10 -0.692 -6.563 0.782 1.00 0.00 C ATOM 116 O GLY A 10 0.504 -6.369 0.883 1.00 0.00 O ATOM 0 H GLY A 10 -3.303 -7.643 1.536 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.060 -8.375 1.904 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.833 -8.637 0.186 1.00 0.00 H new ATOM 120 N TYR A 11 -1.519 -5.578 0.553 1.00 0.00 N ATOM 121 CA TYR A 11 -1.003 -4.187 0.409 1.00 0.00 C ATOM 122 C TYR A 11 -1.181 -3.436 1.731 1.00 0.00 C ATOM 123 O TYR A 11 -2.236 -2.905 2.015 1.00 0.00 O ATOM 124 CB TYR A 11 -1.785 -3.466 -0.691 1.00 0.00 C ATOM 125 CG TYR A 11 -0.953 -3.412 -1.950 1.00 0.00 C ATOM 126 CD1 TYR A 11 -1.000 -4.471 -2.864 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.134 -2.305 -2.201 1.00 0.00 C ATOM 128 CE1 TYR A 11 -0.229 -4.422 -4.032 1.00 0.00 C ATOM 129 CE2 TYR A 11 0.636 -2.256 -3.369 1.00 0.00 C ATOM 130 CZ TYR A 11 0.589 -3.314 -4.284 1.00 0.00 C ATOM 131 OH TYR A 11 1.348 -3.264 -5.436 1.00 0.00 O ATOM 0 H TYR A 11 -2.530 -5.677 0.460 1.00 0.00 H new ATOM 0 HA TYR A 11 0.055 -4.218 0.147 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.723 -3.986 -0.885 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.041 -2.457 -0.368 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.631 -5.326 -2.669 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.096 -1.489 -1.494 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.265 -5.238 -4.738 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.267 -1.401 -3.564 1.00 0.00 H new ATOM 0 HH TYR A 11 1.857 -2.427 -5.456 1.00 0.00 H new ATOM 141 N MET A 12 -0.158 -3.385 2.542 1.00 0.00 N ATOM 142 CA MET A 12 -0.276 -2.664 3.841 1.00 0.00 C ATOM 143 C MET A 12 -0.984 -1.328 3.614 1.00 0.00 C ATOM 144 O MET A 12 -1.121 -0.871 2.498 1.00 0.00 O ATOM 145 CB MET A 12 1.121 -2.411 4.413 1.00 0.00 C ATOM 146 CG MET A 12 1.632 -3.682 5.097 1.00 0.00 C ATOM 147 SD MET A 12 3.370 -3.466 5.553 1.00 0.00 S ATOM 148 CE MET A 12 3.279 -4.262 7.175 1.00 0.00 C ATOM 0 H MET A 12 0.751 -3.810 2.361 1.00 0.00 H new ATOM 0 HA MET A 12 -0.851 -3.268 4.544 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.803 -2.115 3.616 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.089 -1.589 5.128 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.036 -3.895 5.985 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.524 -4.536 4.428 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.262 -4.241 7.646 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.565 -3.729 7.802 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.956 -5.296 7.055 1.00 0.00 H new ATOM 158 N ARG A 13 -1.441 -0.698 4.662 1.00 0.00 N ATOM 159 CA ARG A 13 -2.144 0.605 4.499 1.00 0.00 C ATOM 160 C ARG A 13 -1.506 1.658 5.407 1.00 0.00 C ATOM 161 O ARG A 13 -1.292 1.433 6.582 1.00 0.00 O ATOM 162 CB ARG A 13 -3.618 0.439 4.870 1.00 0.00 C ATOM 163 CG ARG A 13 -3.731 -0.005 6.329 1.00 0.00 C ATOM 164 CD ARG A 13 -4.626 -1.243 6.418 1.00 0.00 C ATOM 165 NE ARG A 13 -5.660 -1.034 7.470 1.00 0.00 N ATOM 166 CZ ARG A 13 -6.351 -2.048 7.915 1.00 0.00 C ATOM 167 NH1 ARG A 13 -7.425 -2.433 7.283 1.00 0.00 N ATOM 168 NH2 ARG A 13 -5.969 -2.675 8.993 1.00 0.00 N ATOM 0 H ARG A 13 -1.358 -1.030 5.623 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.062 0.929 3.461 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.149 1.380 4.723 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.087 -0.297 4.218 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.742 -0.228 6.730 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.146 0.801 6.934 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.103 -1.430 5.456 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.026 -2.122 6.652 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.828 -0.099 7.842 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.725 -1.942 6.441 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.965 -3.225 7.631 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.130 -2.373 9.488 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.509 -3.467 9.341 1.00 0.00 H new ATOM 182 N THR A 14 -1.204 2.808 4.869 1.00 0.00 N ATOM 183 CA THR A 14 -0.584 3.881 5.698 1.00 0.00 C ATOM 184 C THR A 14 -1.627 4.966 5.983 1.00 0.00 C ATOM 185 O THR A 14 -2.553 5.145 5.218 1.00 0.00 O ATOM 186 CB THR A 14 0.596 4.492 4.937 1.00 0.00 C ATOM 187 OG1 THR A 14 0.106 5.362 3.926 1.00 0.00 O ATOM 188 CG2 THR A 14 1.425 3.377 4.294 1.00 0.00 C ATOM 0 H THR A 14 -1.360 3.051 3.891 1.00 0.00 H new ATOM 0 HA THR A 14 -0.230 3.460 6.639 1.00 0.00 H new ATOM 0 HB THR A 14 1.222 5.054 5.630 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.010 4.866 3.086 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.264 3.814 3.753 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.801 2.710 5.070 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.801 2.813 3.601 1.00 0.00 H new ATOM 196 N PRO A 15 -1.443 5.654 7.079 1.00 0.00 N ATOM 197 CA PRO A 15 -2.356 6.732 7.500 1.00 0.00 C ATOM 198 C PRO A 15 -2.079 8.010 6.701 1.00 0.00 C ATOM 199 O PRO A 15 -2.712 9.028 6.902 1.00 0.00 O ATOM 200 CB PRO A 15 -2.020 6.930 8.981 1.00 0.00 C ATOM 201 CG PRO A 15 -0.586 6.380 9.179 1.00 0.00 C ATOM 202 CD PRO A 15 -0.312 5.427 8.000 1.00 0.00 C ATOM 0 HA PRO A 15 -3.407 6.493 7.335 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.073 7.984 9.254 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.731 6.400 9.615 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.141 7.192 9.198 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.501 5.854 10.130 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.642 5.650 7.522 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.269 4.389 8.329 1.00 0.00 H new ATOM 210 N ASP A 16 -1.142 7.966 5.795 1.00 0.00 N ATOM 211 CA ASP A 16 -0.830 9.179 4.987 1.00 0.00 C ATOM 212 C ASP A 16 -1.775 9.246 3.785 1.00 0.00 C ATOM 213 O ASP A 16 -2.198 10.308 3.377 1.00 0.00 O ATOM 214 CB ASP A 16 0.618 9.108 4.494 1.00 0.00 C ATOM 215 CG ASP A 16 1.340 10.409 4.846 1.00 0.00 C ATOM 216 OD1 ASP A 16 1.163 11.376 4.122 1.00 0.00 O ATOM 217 OD2 ASP A 16 2.057 10.419 5.833 1.00 0.00 O ATOM 0 H ASP A 16 -0.579 7.143 5.579 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.960 10.069 5.603 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.128 8.261 4.952 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.639 8.948 3.416 1.00 0.00 H new ATOM 222 N GLY A 17 -2.109 8.119 3.218 1.00 0.00 N ATOM 223 CA GLY A 17 -3.027 8.122 2.043 1.00 0.00 C ATOM 224 C GLY A 17 -2.465 7.216 0.945 1.00 0.00 C ATOM 225 O GLY A 17 -3.091 6.998 -0.073 1.00 0.00 O ATOM 0 H GLY A 17 -1.787 7.198 3.516 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.016 7.776 2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.145 9.137 1.665 1.00 0.00 H new ATOM 229 N ARG A 18 -1.288 6.687 1.143 1.00 0.00 N ATOM 230 CA ARG A 18 -0.690 5.797 0.107 1.00 0.00 C ATOM 231 C ARG A 18 -0.608 4.367 0.648 1.00 0.00 C ATOM 232 O ARG A 18 -0.655 4.139 1.840 1.00 0.00 O ATOM 233 CB ARG A 18 0.713 6.293 -0.243 1.00 0.00 C ATOM 234 CG ARG A 18 0.625 7.325 -1.366 1.00 0.00 C ATOM 235 CD ARG A 18 1.240 8.645 -0.898 1.00 0.00 C ATOM 236 NE ARG A 18 1.013 9.692 -1.932 1.00 0.00 N ATOM 237 CZ ARG A 18 -0.203 10.012 -2.280 1.00 0.00 C ATOM 238 NH1 ARG A 18 -1.033 10.487 -1.394 1.00 0.00 N ATOM 239 NH2 ARG A 18 -0.590 9.854 -3.518 1.00 0.00 N ATOM 0 H ARG A 18 -0.716 6.832 1.975 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.313 5.811 -0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.183 6.735 0.635 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.339 5.456 -0.552 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.149 6.961 -2.250 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.415 7.478 -1.652 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.794 8.951 0.049 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.308 8.519 -0.721 1.00 0.00 H new ATOM 0 HE ARG A 18 1.808 10.159 -2.368 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.732 10.609 -0.427 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.983 10.737 -1.668 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.058 9.481 -4.211 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.540 10.104 -3.791 1.00 0.00 H new ATOM 253 N CYS A 19 -0.482 3.402 -0.221 1.00 0.00 N ATOM 254 CA CYS A 19 -0.394 1.988 0.241 1.00 0.00 C ATOM 255 C CYS A 19 1.027 1.467 0.014 1.00 0.00 C ATOM 256 O CYS A 19 1.821 2.079 -0.672 1.00 0.00 O ATOM 257 CB CYS A 19 -1.384 1.131 -0.551 1.00 0.00 C ATOM 258 SG CYS A 19 -3.033 1.287 0.181 1.00 0.00 S ATOM 0 H CYS A 19 -0.436 3.532 -1.232 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.636 1.935 1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.405 1.449 -1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.067 0.088 -0.543 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.877 0.561 -0.491 1.00 0.00 H new ATOM 263 N LYS A 20 1.353 0.339 0.584 1.00 0.00 N ATOM 264 CA LYS A 20 2.722 -0.219 0.400 1.00 0.00 C ATOM 265 C LYS A 20 2.642 -1.744 0.283 1.00 0.00 C ATOM 266 O LYS A 20 1.778 -2.365 0.872 1.00 0.00 O ATOM 267 CB LYS A 20 3.589 0.154 1.605 1.00 0.00 C ATOM 268 CG LYS A 20 4.234 1.521 1.368 1.00 0.00 C ATOM 269 CD LYS A 20 4.420 2.237 2.705 1.00 0.00 C ATOM 270 CE LYS A 20 5.796 2.905 2.743 1.00 0.00 C ATOM 271 NZ LYS A 20 5.857 3.854 3.889 1.00 0.00 N ATOM 0 H LYS A 20 0.731 -0.219 1.168 1.00 0.00 H new ATOM 0 HA LYS A 20 3.163 0.192 -0.508 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.981 0.179 2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.360 -0.601 1.759 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.197 1.399 0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.608 2.120 0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.638 2.984 2.841 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.327 1.526 3.526 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.576 2.150 2.841 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.981 3.435 1.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.792 4.308 3.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.122 4.581 3.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.699 3.336 4.777 1.00 0.00 H new ATOM 285 N PRO A 21 3.552 -2.301 -0.475 1.00 0.00 N ATOM 286 CA PRO A 21 3.621 -3.757 -0.695 1.00 0.00 C ATOM 287 C PRO A 21 4.254 -4.448 0.518 1.00 0.00 C ATOM 288 O PRO A 21 4.957 -3.836 1.295 1.00 0.00 O ATOM 289 CB PRO A 21 4.514 -3.891 -1.930 1.00 0.00 C ATOM 290 CG PRO A 21 5.350 -2.592 -2.008 1.00 0.00 C ATOM 291 CD PRO A 21 4.595 -1.532 -1.181 1.00 0.00 C ATOM 0 HA PRO A 21 2.644 -4.219 -0.832 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.161 -4.765 -1.849 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.914 -4.021 -2.831 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.352 -2.752 -1.611 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.465 -2.267 -3.042 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.259 -1.025 -0.481 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.160 -0.764 -1.820 1.00 0.00 H new ATOM 299 N THR A 22 4.009 -5.719 0.684 1.00 0.00 N ATOM 300 CA THR A 22 4.596 -6.444 1.846 1.00 0.00 C ATOM 301 C THR A 22 5.420 -7.634 1.346 1.00 0.00 C ATOM 302 O THR A 22 5.284 -8.740 1.830 1.00 0.00 O ATOM 303 CB THR A 22 3.473 -6.947 2.755 1.00 0.00 C ATOM 304 OG1 THR A 22 4.036 -7.654 3.852 1.00 0.00 O ATOM 305 CG2 THR A 22 2.548 -7.878 1.967 1.00 0.00 C ATOM 0 H THR A 22 3.428 -6.286 0.066 1.00 0.00 H new ATOM 0 HA THR A 22 5.241 -5.767 2.406 1.00 0.00 H new ATOM 0 HB THR A 22 2.898 -6.098 3.124 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.630 -8.358 3.517 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.750 -8.234 2.618 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.116 -7.335 1.126 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.119 -8.729 1.595 1.00 0.00 H new