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 -117:sc= -0.272 (180deg=-1.25) USER MOD Single : A 14 THR OG1 : rot -97:sc= 0.445 USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0108) USER MOD Single : A 22 THR OG1 : rot 154:sc= -0.81 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -3.118 -3.007 13.893 1.00 0.00 N ATOM 79 CA CYS A 7 -3.850 -1.758 14.012 1.00 0.00 C ATOM 80 C CYS A 7 -5.050 -1.989 14.932 1.00 0.00 C ATOM 81 O CYS A 7 -5.251 -3.097 15.429 1.00 0.00 O ATOM 82 CB CYS A 7 -4.276 -1.219 12.644 1.00 0.00 C ATOM 83 SG CYS A 7 -2.951 -0.376 11.705 1.00 0.00 S ATOM 0 HA CYS A 7 -3.203 -0.995 14.445 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.656 -2.047 12.045 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.102 -0.522 12.785 1.00 0.00 H new ATOM 88 N LEU A 8 -5.815 -0.927 15.133 1.00 0.00 N ATOM 89 CA LEU A 8 -6.990 -1.001 15.985 1.00 0.00 C ATOM 90 C LEU A 8 -8.150 -1.613 15.197 1.00 0.00 C ATOM 91 O LEU A 8 -8.736 -2.608 15.620 1.00 0.00 O ATOM 92 CB LEU A 8 -7.308 0.373 16.579 1.00 0.00 C ATOM 93 CG LEU A 8 -8.619 0.478 17.361 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.813 -0.735 18.273 1.00 0.00 C ATOM 95 CD2 LEU A 8 -8.691 1.795 18.136 1.00 0.00 C ATOM 0 H LEU A 8 -5.644 -0.010 14.721 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.802 -1.656 16.836 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.490 0.659 17.240 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.332 1.101 15.768 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.443 0.479 16.647 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.752 -0.635 18.817 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.838 -1.643 17.670 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.987 -0.793 18.982 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.633 1.844 18.683 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -7.860 1.849 18.839 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -8.632 2.631 17.439 1.00 0.00 H new ATOM 107 N ALA A 9 -8.446 -0.993 14.064 1.00 0.00 N ATOM 108 CA ALA A 9 -9.525 -1.464 13.212 1.00 0.00 C ATOM 109 C ALA A 9 -9.941 -0.345 12.257 1.00 0.00 C ATOM 110 O ALA A 9 -10.713 0.538 12.627 1.00 0.00 O ATOM 111 CB ALA A 9 -10.687 -1.950 14.081 1.00 0.00 C ATOM 0 H ALA A 9 -7.957 -0.168 13.716 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.195 -2.308 12.607 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.496 -2.303 13.442 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.347 -2.765 14.720 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.046 -1.128 14.701 1.00 0.00 H new ATOM 117 N GLY A 10 -9.411 -0.417 11.044 1.00 0.00 N ATOM 118 CA GLY A 10 -9.717 0.579 10.032 1.00 0.00 C ATOM 119 C GLY A 10 -8.454 1.323 9.596 1.00 0.00 C ATOM 120 O GLY A 10 -8.324 1.703 8.432 1.00 0.00 O ATOM 0 H GLY A 10 -8.771 -1.151 10.740 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.175 0.097 9.169 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.445 1.289 10.424 1.00 0.00 H new ATOM 124 N TYR A 11 -7.555 1.510 10.550 1.00 0.00 N ATOM 125 CA TYR A 11 -6.307 2.202 10.279 1.00 0.00 C ATOM 126 C TYR A 11 -5.435 1.400 9.311 1.00 0.00 C ATOM 127 O TYR A 11 -5.588 0.185 9.192 1.00 0.00 O ATOM 128 CB TYR A 11 -5.585 2.313 11.623 1.00 0.00 C ATOM 129 CG TYR A 11 -6.322 3.168 12.656 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.349 4.542 12.523 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.961 2.566 13.722 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.043 5.346 13.495 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.655 3.370 14.694 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.661 4.720 14.532 1.00 0.00 C ATOM 135 OH TYR A 11 -8.317 5.481 15.451 1.00 0.00 O ATOM 0 H TYR A 11 -7.666 1.194 11.513 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.499 3.175 9.826 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.441 1.312 12.031 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.594 2.735 11.458 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.849 5.014 11.690 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.940 1.491 13.827 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.072 6.422 13.403 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.159 2.912 15.532 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.712 4.900 16.135 1.00 0.00 H new ATOM 145 N MET A 12 -4.539 2.112 8.642 1.00 0.00 N ATOM 146 CA MET A 12 -3.643 1.481 7.688 1.00 0.00 C ATOM 147 C MET A 12 -2.186 1.611 8.136 1.00 0.00 C ATOM 148 O MET A 12 -1.863 2.453 8.974 1.00 0.00 O ATOM 149 CB MET A 12 -3.815 2.137 6.316 1.00 0.00 C ATOM 150 CG MET A 12 -3.879 3.661 6.441 1.00 0.00 C ATOM 151 SD MET A 12 -3.140 4.423 5.006 1.00 0.00 S ATOM 152 CE MET A 12 -3.112 6.126 5.539 1.00 0.00 C ATOM 0 H MET A 12 -4.415 3.119 8.742 1.00 0.00 H new ATOM 0 HA MET A 12 -3.893 0.422 7.629 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.985 1.856 5.668 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.726 1.769 5.844 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.916 3.983 6.540 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.358 3.982 7.343 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.743 6.724 4.881 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.486 6.194 6.561 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.090 6.502 5.501 1.00 0.00 H new ATOM 162 N ARG A 13 -1.345 0.765 7.561 1.00 0.00 N ATOM 163 CA ARG A 13 0.070 0.773 7.891 1.00 0.00 C ATOM 164 C ARG A 13 0.857 1.549 6.834 1.00 0.00 C ATOM 165 O ARG A 13 1.101 1.042 5.740 1.00 0.00 O ATOM 166 CB ARG A 13 0.622 -0.650 7.986 1.00 0.00 C ATOM 167 CG ARG A 13 0.027 -1.391 9.185 1.00 0.00 C ATOM 168 CD ARG A 13 0.937 -1.272 10.410 1.00 0.00 C ATOM 169 NE ARG A 13 1.436 -2.609 10.801 1.00 0.00 N ATOM 170 CZ ARG A 13 2.524 -2.813 11.557 1.00 0.00 C ATOM 171 NH1 ARG A 13 3.232 -1.769 12.007 1.00 0.00 N ATOM 172 NH2 ARG A 13 2.903 -4.061 11.863 1.00 0.00 N ATOM 0 H ARG A 13 -1.617 0.068 6.867 1.00 0.00 H new ATOM 0 HA ARG A 13 0.181 1.258 8.861 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.395 -1.194 7.069 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.708 -0.617 8.077 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.957 -0.983 9.417 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.115 -2.442 8.934 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.776 -0.612 10.188 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.389 -0.823 11.238 1.00 0.00 H new ATOM 0 HE ARG A 13 0.920 -3.426 10.475 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.943 -0.819 11.774 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.060 -1.924 12.582 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.364 -4.856 11.521 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.731 -4.216 12.438 1.00 0.00 H new ATOM 186 N THR A 14 1.233 2.767 7.196 1.00 0.00 N ATOM 187 CA THR A 14 1.987 3.618 6.291 1.00 0.00 C ATOM 188 C THR A 14 3.357 3.003 5.997 1.00 0.00 C ATOM 189 O THR A 14 3.600 1.840 6.318 1.00 0.00 O ATOM 190 CB THR A 14 2.069 5.014 6.913 1.00 0.00 C ATOM 191 OG1 THR A 14 2.361 4.766 8.286 1.00 0.00 O ATOM 192 CG2 THR A 14 0.713 5.722 6.943 1.00 0.00 C ATOM 0 H THR A 14 1.029 3.185 8.104 1.00 0.00 H new ATOM 0 HA THR A 14 1.491 3.705 5.325 1.00 0.00 H new ATOM 0 HB THR A 14 2.782 5.619 6.354 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.530 4.784 8.806 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.827 6.708 7.394 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.336 5.829 5.926 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.008 5.134 7.531 1.00 0.00 H new ATOM 200 N ALA A 15 4.214 3.810 5.390 1.00 0.00 N ATOM 201 CA ALA A 15 5.552 3.359 5.048 1.00 0.00 C ATOM 202 C ALA A 15 6.474 3.551 6.255 1.00 0.00 C ATOM 203 O ALA A 15 7.686 3.378 6.148 1.00 0.00 O ATOM 204 CB ALA A 15 6.046 4.114 3.813 1.00 0.00 C ATOM 0 H ALA A 15 4.008 4.774 5.126 1.00 0.00 H new ATOM 0 HA ALA A 15 5.547 2.297 4.801 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.050 3.775 3.557 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.374 3.922 2.976 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.067 5.183 4.024 1.00 0.00 H new ATOM 210 N ASP A 16 5.862 3.906 7.376 1.00 0.00 N ATOM 211 CA ASP A 16 6.612 4.122 8.601 1.00 0.00 C ATOM 212 C ASP A 16 6.215 3.063 9.631 1.00 0.00 C ATOM 213 O ASP A 16 6.938 2.830 10.598 1.00 0.00 O ATOM 214 CB ASP A 16 6.308 5.498 9.197 1.00 0.00 C ATOM 215 CG ASP A 16 7.324 5.996 10.227 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.453 6.321 9.799 1.00 0.00 O ATOM 217 OD2 ASP A 16 6.949 6.040 11.418 1.00 0.00 O ATOM 0 H ASP A 16 4.856 4.049 7.461 1.00 0.00 H new ATOM 0 HA ASP A 16 7.674 4.058 8.362 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.250 6.224 8.386 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.325 5.465 9.666 1.00 0.00 H new ATOM 222 N GLY A 17 5.065 2.449 9.389 1.00 0.00 N ATOM 223 CA GLY A 17 4.564 1.419 10.283 1.00 0.00 C ATOM 224 C GLY A 17 3.570 2.004 11.290 1.00 0.00 C ATOM 225 O GLY A 17 3.078 1.294 12.165 1.00 0.00 O ATOM 0 H GLY A 17 4.467 2.645 8.587 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.080 0.633 9.703 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.396 0.957 10.814 1.00 0.00 H new ATOM 229 N ARG A 18 3.306 3.293 11.131 1.00 0.00 N ATOM 230 CA ARG A 18 2.380 3.981 12.015 1.00 0.00 C ATOM 231 C ARG A 18 0.941 3.783 11.534 1.00 0.00 C ATOM 232 O ARG A 18 0.562 4.282 10.476 1.00 0.00 O ATOM 233 CB ARG A 18 2.689 5.478 12.077 1.00 0.00 C ATOM 234 CG ARG A 18 4.148 5.722 12.465 1.00 0.00 C ATOM 235 CD ARG A 18 4.366 7.174 12.896 1.00 0.00 C ATOM 236 NE ARG A 18 5.548 7.268 13.782 1.00 0.00 N ATOM 237 CZ ARG A 18 5.509 7.078 15.108 1.00 0.00 C ATOM 238 NH1 ARG A 18 4.348 6.783 15.709 1.00 0.00 N ATOM 239 NH2 ARG A 18 6.631 7.183 15.833 1.00 0.00 N ATOM 0 H ARG A 18 3.717 3.879 10.404 1.00 0.00 H new ATOM 0 HA ARG A 18 2.495 3.556 13.012 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.485 5.935 11.109 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.031 5.959 12.801 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.429 5.052 13.277 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.796 5.488 11.621 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.508 7.805 12.019 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.482 7.544 13.415 1.00 0.00 H new ATOM 0 HE ARG A 18 6.448 7.491 13.357 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.494 6.703 15.157 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.318 6.638 16.718 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.515 7.408 15.376 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.601 7.038 16.842 1.00 0.00 H new ATOM 253 N CYS A 19 0.179 3.053 12.336 1.00 0.00 N ATOM 254 CA CYS A 19 -1.211 2.783 12.004 1.00 0.00 C ATOM 255 C CYS A 19 -1.939 4.119 11.863 1.00 0.00 C ATOM 256 O CYS A 19 -2.323 4.730 12.861 1.00 0.00 O ATOM 257 CB CYS A 19 -1.874 1.877 13.044 1.00 0.00 C ATOM 258 SG CYS A 19 -1.352 0.125 12.981 1.00 0.00 S ATOM 0 H CYS A 19 0.497 2.641 13.213 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.264 2.241 11.060 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.658 2.270 14.038 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.955 1.924 12.910 1.00 0.00 H new ATOM 263 N LYS A 20 -2.110 4.536 10.618 1.00 0.00 N ATOM 264 CA LYS A 20 -2.787 5.790 10.334 1.00 0.00 C ATOM 265 C LYS A 20 -4.245 5.506 9.968 1.00 0.00 C ATOM 266 O LYS A 20 -4.637 4.350 9.817 1.00 0.00 O ATOM 267 CB LYS A 20 -2.028 6.579 9.265 1.00 0.00 C ATOM 268 CG LYS A 20 -1.359 7.816 9.868 1.00 0.00 C ATOM 269 CD LYS A 20 -0.148 8.244 9.038 1.00 0.00 C ATOM 270 CE LYS A 20 0.283 9.670 9.391 1.00 0.00 C ATOM 271 NZ LYS A 20 0.814 9.724 10.771 1.00 0.00 N ATOM 0 H LYS A 20 -1.791 4.027 9.793 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.798 6.426 11.219 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.274 5.941 8.804 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.715 6.882 8.475 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.077 8.634 9.918 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.047 7.603 10.890 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.679 7.556 9.214 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.391 8.186 7.977 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.044 10.011 8.689 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.566 10.347 9.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.149 10.687 10.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.062 9.468 11.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.605 9.055 10.865 1.00 0.00 H new ATOM 285 N PRO A 21 -5.030 6.609 9.833 1.00 0.00 N ATOM 286 CA PRO A 21 -6.436 6.489 9.490 1.00 0.00 C ATOM 287 C PRO A 21 -6.611 6.142 8.010 1.00 0.00 C ATOM 288 O PRO A 21 -5.859 6.621 7.164 1.00 0.00 O ATOM 289 CB PRO A 21 -7.047 7.831 9.862 1.00 0.00 C ATOM 290 CG PRO A 21 -5.885 8.805 9.964 1.00 0.00 C ATOM 291 CD PRO A 21 -4.600 7.994 10.005 1.00 0.00 C ATOM 0 HA PRO A 21 -6.932 5.679 10.024 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.764 8.156 9.108 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.586 7.766 10.807 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.881 9.485 9.112 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.978 9.418 10.860 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.915 8.297 9.213 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.075 8.131 10.950 1.00 0.00 H new ATOM 299 N THR A 22 -7.609 5.312 7.744 1.00 0.00 N ATOM 300 CA THR A 22 -7.893 4.895 6.381 1.00 0.00 C ATOM 301 C THR A 22 -9.173 5.562 5.875 1.00 0.00 C ATOM 302 O THR A 22 -9.669 5.228 4.800 1.00 0.00 O ATOM 303 CB THR A 22 -7.954 3.367 6.358 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.800 2.962 7.090 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.726 2.794 4.958 1.00 0.00 C ATOM 0 H THR A 22 -8.231 4.917 8.449 1.00 0.00 H new ATOM 0 HA THR A 22 -7.106 5.214 5.697 1.00 0.00 H new ATOM 0 HB THR A 22 -8.923 3.037 6.733 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.958 2.080 7.487 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.779 1.706 4.997 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.493 3.171 4.281 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.743 3.096 4.597 1.00 0.00 H new