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 -130:sc= 0 (180deg=-1.3) USER MOD Single : A 14 THR OG1 : rot 160:sc= -1.06 USER MOD Single : A 20 LYS NZ :NH3+ -152:sc= -0.0141 (180deg=-0.333) USER MOD Single : A 22 THR OG1 : rot 146:sc= -0.218 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.936 -2.563 14.540 1.00 0.00 N ATOM 79 CA CYS A 7 -3.854 -1.441 14.450 1.00 0.00 C ATOM 80 C CYS A 7 -5.078 -1.751 15.313 1.00 0.00 C ATOM 81 O CYS A 7 -5.124 -2.780 15.984 1.00 0.00 O ATOM 82 CB CYS A 7 -4.240 -1.141 12.999 1.00 0.00 C ATOM 83 SG CYS A 7 -2.831 -0.765 11.893 1.00 0.00 S ATOM 0 HA CYS A 7 -3.368 -0.539 14.822 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.781 -1.998 12.597 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.928 -0.296 12.988 1.00 0.00 H new ATOM 88 N LEU A 8 -6.040 -0.841 15.270 1.00 0.00 N ATOM 89 CA LEU A 8 -7.261 -1.005 16.039 1.00 0.00 C ATOM 90 C LEU A 8 -8.322 -1.681 15.168 1.00 0.00 C ATOM 91 O LEU A 8 -8.877 -2.711 15.548 1.00 0.00 O ATOM 92 CB LEU A 8 -7.709 0.336 16.623 1.00 0.00 C ATOM 93 CG LEU A 8 -9.079 0.347 17.305 1.00 0.00 C ATOM 94 CD1 LEU A 8 -9.114 -0.631 18.481 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.471 1.765 17.727 1.00 0.00 C ATOM 0 H LEU A 8 -5.998 0.013 14.714 1.00 0.00 H new ATOM 0 HA LEU A 8 -7.087 -1.658 16.894 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.962 0.662 17.347 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.719 1.074 15.821 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.822 0.009 16.583 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -10.099 -0.603 18.948 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.911 -1.640 18.121 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.357 -0.347 19.213 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.448 1.744 18.209 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.730 2.155 18.425 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.514 2.408 16.848 1.00 0.00 H new ATOM 107 N ALA A 9 -8.572 -1.074 14.018 1.00 0.00 N ATOM 108 CA ALA A 9 -9.555 -1.605 13.090 1.00 0.00 C ATOM 109 C ALA A 9 -9.954 -0.513 12.094 1.00 0.00 C ATOM 110 O ALA A 9 -10.713 0.393 12.433 1.00 0.00 O ATOM 111 CB ALA A 9 -10.754 -2.147 13.872 1.00 0.00 C ATOM 0 H ALA A 9 -8.111 -0.219 13.707 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.135 -2.433 12.519 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.492 -2.546 13.176 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.423 -2.940 14.543 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.202 -1.342 14.455 1.00 0.00 H new ATOM 117 N GLY A 10 -9.421 -0.635 10.888 1.00 0.00 N ATOM 118 CA GLY A 10 -9.711 0.330 9.841 1.00 0.00 C ATOM 119 C GLY A 10 -8.451 1.101 9.442 1.00 0.00 C ATOM 120 O GLY A 10 -8.259 1.418 8.268 1.00 0.00 O ATOM 0 H GLY A 10 -8.790 -1.387 10.612 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.118 -0.184 8.970 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.475 1.027 10.185 1.00 0.00 H new ATOM 124 N TYR A 11 -7.626 1.379 10.440 1.00 0.00 N ATOM 125 CA TYR A 11 -6.389 2.106 10.206 1.00 0.00 C ATOM 126 C TYR A 11 -5.441 1.305 9.313 1.00 0.00 C ATOM 127 O TYR A 11 -5.518 0.079 9.263 1.00 0.00 O ATOM 128 CB TYR A 11 -5.743 2.290 11.581 1.00 0.00 C ATOM 129 CG TYR A 11 -6.527 3.210 12.520 1.00 0.00 C ATOM 130 CD1 TYR A 11 -7.528 2.691 13.317 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.232 4.556 12.571 1.00 0.00 C ATOM 132 CE1 TYR A 11 -8.265 3.557 14.200 1.00 0.00 C ATOM 133 CE2 TYR A 11 -6.969 5.422 13.454 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.950 4.879 14.225 1.00 0.00 C ATOM 135 OH TYR A 11 -8.646 5.697 15.060 1.00 0.00 O ATOM 0 H TYR A 11 -7.789 1.115 11.412 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.590 3.054 9.707 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.634 1.314 12.053 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.739 2.694 11.448 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.758 1.636 13.278 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.448 4.961 11.948 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.051 3.165 14.829 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.748 6.478 13.503 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.312 6.614 14.973 1.00 0.00 H new ATOM 145 N MET A 12 -4.570 2.031 8.629 1.00 0.00 N ATOM 146 CA MET A 12 -3.607 1.403 7.740 1.00 0.00 C ATOM 147 C MET A 12 -2.174 1.679 8.198 1.00 0.00 C ATOM 148 O MET A 12 -1.934 2.605 8.971 1.00 0.00 O ATOM 149 CB MET A 12 -3.800 1.937 6.319 1.00 0.00 C ATOM 150 CG MET A 12 -3.990 3.454 6.324 1.00 0.00 C ATOM 151 SD MET A 12 -4.130 4.059 4.651 1.00 0.00 S ATOM 152 CE MET A 12 -3.676 5.768 4.899 1.00 0.00 C ATOM 0 H MET A 12 -4.511 3.048 8.672 1.00 0.00 H new ATOM 0 HA MET A 12 -3.773 0.326 7.760 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.935 1.677 5.709 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.667 1.460 5.862 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.885 3.715 6.889 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.147 3.932 6.823 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.421 6.414 4.433 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.628 5.980 5.967 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.701 5.955 4.448 1.00 0.00 H new ATOM 162 N ARG A 13 -1.260 0.859 7.702 1.00 0.00 N ATOM 163 CA ARG A 13 0.143 1.004 8.050 1.00 0.00 C ATOM 164 C ARG A 13 0.893 1.740 6.937 1.00 0.00 C ATOM 165 O ARG A 13 1.162 1.167 5.882 1.00 0.00 O ATOM 166 CB ARG A 13 0.798 -0.359 8.281 1.00 0.00 C ATOM 167 CG ARG A 13 1.644 -0.352 9.556 1.00 0.00 C ATOM 168 CD ARG A 13 0.784 -0.652 10.786 1.00 0.00 C ATOM 169 NE ARG A 13 0.890 -2.086 11.140 1.00 0.00 N ATOM 170 CZ ARG A 13 2.038 -2.696 11.465 1.00 0.00 C ATOM 171 NH1 ARG A 13 3.184 -2.002 11.484 1.00 0.00 N ATOM 172 NH2 ARG A 13 2.039 -4.001 11.772 1.00 0.00 N ATOM 0 H ARG A 13 -1.464 0.092 7.062 1.00 0.00 H new ATOM 0 HA ARG A 13 0.197 1.581 8.973 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.029 -1.128 8.355 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.424 -0.615 7.426 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.439 -1.094 9.474 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.125 0.619 9.672 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.108 -0.037 11.625 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.256 -0.394 10.585 1.00 0.00 H new ATOM 0 HE ARG A 13 0.036 -2.644 11.136 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.183 -1.009 11.251 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.058 -2.467 11.731 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.166 -4.529 11.758 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.912 -4.466 12.019 1.00 0.00 H new ATOM 186 N THR A 14 1.208 2.997 7.211 1.00 0.00 N ATOM 187 CA THR A 14 1.922 3.816 6.247 1.00 0.00 C ATOM 188 C THR A 14 3.253 3.161 5.870 1.00 0.00 C ATOM 189 O THR A 14 3.419 1.952 6.026 1.00 0.00 O ATOM 190 CB THR A 14 2.081 5.217 6.843 1.00 0.00 C ATOM 191 OG1 THR A 14 2.980 5.030 7.933 1.00 0.00 O ATOM 192 CG2 THR A 14 0.796 5.723 7.501 1.00 0.00 C ATOM 0 H THR A 14 0.982 3.468 8.087 1.00 0.00 H new ATOM 0 HA THR A 14 1.365 3.905 5.314 1.00 0.00 H new ATOM 0 HB THR A 14 2.385 5.912 6.060 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.388 5.889 8.172 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.964 6.720 7.907 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.001 5.763 6.759 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.509 5.047 8.306 1.00 0.00 H new ATOM 200 N ALA A 15 4.166 3.988 5.384 1.00 0.00 N ATOM 201 CA ALA A 15 5.477 3.504 4.984 1.00 0.00 C ATOM 202 C ALA A 15 6.439 3.612 6.169 1.00 0.00 C ATOM 203 O ALA A 15 7.643 3.419 6.016 1.00 0.00 O ATOM 204 CB ALA A 15 5.963 4.291 3.766 1.00 0.00 C ATOM 0 H ALA A 15 4.025 4.990 5.258 1.00 0.00 H new ATOM 0 HA ALA A 15 5.426 2.454 4.695 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.946 3.928 3.467 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.261 4.158 2.943 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.029 5.349 4.019 1.00 0.00 H new ATOM 210 N ASP A 16 5.869 3.921 7.325 1.00 0.00 N ATOM 211 CA ASP A 16 6.661 4.059 8.536 1.00 0.00 C ATOM 212 C ASP A 16 6.278 2.951 9.519 1.00 0.00 C ATOM 213 O ASP A 16 7.028 2.655 10.449 1.00 0.00 O ATOM 214 CB ASP A 16 6.398 5.405 9.215 1.00 0.00 C ATOM 215 CG ASP A 16 7.558 6.400 9.147 1.00 0.00 C ATOM 216 OD1 ASP A 16 7.978 6.705 8.010 1.00 0.00 O ATOM 217 OD2 ASP A 16 7.998 6.835 10.233 1.00 0.00 O ATOM 0 H ASP A 16 4.869 4.080 7.449 1.00 0.00 H new ATOM 0 HA ASP A 16 7.714 3.993 8.261 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.520 5.861 8.757 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.154 5.225 10.262 1.00 0.00 H new ATOM 222 N GLY A 17 5.113 2.367 9.280 1.00 0.00 N ATOM 223 CA GLY A 17 4.622 1.298 10.133 1.00 0.00 C ATOM 224 C GLY A 17 3.610 1.829 11.150 1.00 0.00 C ATOM 225 O GLY A 17 3.098 1.073 11.974 1.00 0.00 O ATOM 0 H GLY A 17 4.495 2.614 8.507 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.157 0.525 9.522 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.457 0.832 10.655 1.00 0.00 H new ATOM 229 N ARG A 18 3.354 3.126 11.061 1.00 0.00 N ATOM 230 CA ARG A 18 2.413 3.767 11.964 1.00 0.00 C ATOM 231 C ARG A 18 0.980 3.574 11.463 1.00 0.00 C ATOM 232 O ARG A 18 0.638 4.015 10.367 1.00 0.00 O ATOM 233 CB ARG A 18 2.704 5.263 12.092 1.00 0.00 C ATOM 234 CG ARG A 18 2.171 6.031 10.881 1.00 0.00 C ATOM 235 CD ARG A 18 2.889 7.373 10.723 1.00 0.00 C ATOM 236 NE ARG A 18 2.231 8.401 11.559 1.00 0.00 N ATOM 237 CZ ARG A 18 2.531 8.629 12.844 1.00 0.00 C ATOM 238 NH1 ARG A 18 3.481 7.903 13.450 1.00 0.00 N ATOM 239 NH2 ARG A 18 1.882 9.584 13.525 1.00 0.00 N ATOM 0 H ARG A 18 3.782 3.750 10.377 1.00 0.00 H new ATOM 0 HA ARG A 18 2.525 3.302 12.943 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.246 5.650 13.003 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.779 5.422 12.183 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.306 5.434 9.979 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.100 6.199 10.995 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.935 7.272 11.013 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.877 7.680 9.677 1.00 0.00 H new ATOM 0 HE ARG A 18 1.503 8.972 11.130 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.976 7.177 12.932 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.709 8.077 14.429 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.159 10.137 13.064 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.111 9.757 14.504 1.00 0.00 H new ATOM 253 N CYS A 19 0.181 2.914 12.289 1.00 0.00 N ATOM 254 CA CYS A 19 -1.206 2.659 11.943 1.00 0.00 C ATOM 255 C CYS A 19 -1.930 4.003 11.836 1.00 0.00 C ATOM 256 O CYS A 19 -2.353 4.566 12.844 1.00 0.00 O ATOM 257 CB CYS A 19 -1.879 1.727 12.954 1.00 0.00 C ATOM 258 SG CYS A 19 -1.218 0.022 12.983 1.00 0.00 S ATOM 0 H CYS A 19 0.468 2.548 13.197 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.255 2.144 10.984 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.776 2.159 13.950 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.946 1.685 12.734 1.00 0.00 H new ATOM 263 N LYS A 20 -2.051 4.477 10.604 1.00 0.00 N ATOM 264 CA LYS A 20 -2.717 5.744 10.352 1.00 0.00 C ATOM 265 C LYS A 20 -4.178 5.481 9.980 1.00 0.00 C ATOM 266 O LYS A 20 -4.577 4.334 9.788 1.00 0.00 O ATOM 267 CB LYS A 20 -1.951 6.552 9.303 1.00 0.00 C ATOM 268 CG LYS A 20 -1.316 7.797 9.927 1.00 0.00 C ATOM 269 CD LYS A 20 -0.596 8.635 8.868 1.00 0.00 C ATOM 270 CE LYS A 20 -1.031 10.100 8.940 1.00 0.00 C ATOM 271 NZ LYS A 20 -2.176 10.346 8.035 1.00 0.00 N ATOM 0 H LYS A 20 -1.699 4.007 9.770 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.722 6.358 11.252 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.176 5.930 8.854 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.627 6.847 8.501 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.086 8.399 10.410 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.610 7.500 10.702 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.482 8.564 9.014 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.810 8.237 7.876 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.308 10.353 9.963 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.198 10.747 8.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.165 11.338 7.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.104 9.722 7.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.065 10.151 8.539 1.00 0.00 H new ATOM 285 N PRO A 21 -4.955 6.593 9.886 1.00 0.00 N ATOM 286 CA PRO A 21 -6.363 6.495 9.541 1.00 0.00 C ATOM 287 C PRO A 21 -6.543 6.203 8.050 1.00 0.00 C ATOM 288 O PRO A 21 -5.764 6.674 7.223 1.00 0.00 O ATOM 289 CB PRO A 21 -6.966 7.826 9.961 1.00 0.00 C ATOM 290 CG PRO A 21 -5.796 8.788 10.096 1.00 0.00 C ATOM 291 CD PRO A 21 -4.516 7.968 10.106 1.00 0.00 C ATOM 0 HA PRO A 21 -6.863 5.669 10.047 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.681 8.182 9.220 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.505 7.731 10.904 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.788 9.498 9.269 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.884 9.369 11.014 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.830 8.295 9.324 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.989 8.068 11.055 1.00 0.00 H new ATOM 299 N THR A 22 -7.574 5.425 7.752 1.00 0.00 N ATOM 300 CA THR A 22 -7.865 5.063 6.375 1.00 0.00 C ATOM 301 C THR A 22 -9.067 5.858 5.859 1.00 0.00 C ATOM 302 O THR A 22 -9.562 5.597 4.764 1.00 0.00 O ATOM 303 CB THR A 22 -8.068 3.548 6.317 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.979 3.023 7.072 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.854 2.983 4.912 1.00 0.00 C ATOM 0 H THR A 22 -8.218 5.036 8.441 1.00 0.00 H new ATOM 0 HA THR A 22 -7.037 5.319 5.714 1.00 0.00 H new ATOM 0 HB THR A 22 -9.074 3.303 6.658 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.267 2.213 7.542 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.010 1.904 4.926 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.562 3.443 4.223 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.837 3.198 4.584 1.00 0.00 H new