USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=4 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 155:sc= -0.863 (180deg=-1.78) USER MOD Single : A 14 THR OG1 : rot 170:sc= 0.0131 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 151:sc= 0.437 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.834 -2.672 14.275 1.00 0.00 N ATOM 79 CA CYS A 7 -3.685 -1.495 14.285 1.00 0.00 C ATOM 80 C CYS A 7 -4.895 -1.784 15.176 1.00 0.00 C ATOM 81 O CYS A 7 -5.017 -2.876 15.726 1.00 0.00 O ATOM 82 CB CYS A 7 -4.103 -1.088 12.870 1.00 0.00 C ATOM 83 SG CYS A 7 -2.823 -0.187 11.921 1.00 0.00 S ATOM 0 HA CYS A 7 -3.132 -0.647 14.689 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.382 -1.985 12.317 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.994 -0.464 12.935 1.00 0.00 H new ATOM 88 N LEU A 8 -5.758 -0.785 15.289 1.00 0.00 N ATOM 89 CA LEU A 8 -6.954 -0.919 16.104 1.00 0.00 C ATOM 90 C LEU A 8 -8.046 -1.613 15.289 1.00 0.00 C ATOM 91 O LEU A 8 -8.577 -2.642 15.706 1.00 0.00 O ATOM 92 CB LEU A 8 -7.375 0.442 16.664 1.00 0.00 C ATOM 93 CG LEU A 8 -8.708 0.475 17.414 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.741 -0.583 18.519 1.00 0.00 C ATOM 95 CD2 LEU A 8 -8.999 1.877 17.953 1.00 0.00 C ATOM 0 H LEU A 8 -5.653 0.120 14.830 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.756 -1.548 16.972 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.593 0.793 17.337 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.427 1.152 15.839 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.503 0.230 16.710 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.699 -0.539 19.037 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.612 -1.572 18.080 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.936 -0.393 19.229 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.952 1.873 18.482 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.205 2.175 18.638 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.047 2.583 17.124 1.00 0.00 H new ATOM 107 N ALA A 9 -8.350 -1.024 14.142 1.00 0.00 N ATOM 108 CA ALA A 9 -9.370 -1.573 13.265 1.00 0.00 C ATOM 109 C ALA A 9 -9.829 -0.492 12.285 1.00 0.00 C ATOM 110 O ALA A 9 -10.673 0.338 12.619 1.00 0.00 O ATOM 111 CB ALA A 9 -10.523 -2.124 14.106 1.00 0.00 C ATOM 0 H ALA A 9 -7.907 -0.171 13.799 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.968 -2.400 12.680 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.289 -2.536 13.448 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.150 -2.908 14.765 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.953 -1.321 14.705 1.00 0.00 H new ATOM 117 N GLY A 10 -9.253 -0.537 11.091 1.00 0.00 N ATOM 118 CA GLY A 10 -9.592 0.429 10.060 1.00 0.00 C ATOM 119 C GLY A 10 -8.354 1.206 9.608 1.00 0.00 C ATOM 120 O GLY A 10 -8.204 1.506 8.425 1.00 0.00 O ATOM 0 H GLY A 10 -8.554 -1.227 10.816 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.035 -0.085 9.207 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.343 1.123 10.439 1.00 0.00 H new ATOM 124 N TYR A 11 -7.500 1.509 10.574 1.00 0.00 N ATOM 125 CA TYR A 11 -6.280 2.246 10.290 1.00 0.00 C ATOM 126 C TYR A 11 -5.411 1.499 9.277 1.00 0.00 C ATOM 127 O TYR A 11 -5.509 0.280 9.150 1.00 0.00 O ATOM 128 CB TYR A 11 -5.526 2.341 11.619 1.00 0.00 C ATOM 129 CG TYR A 11 -6.204 3.240 12.656 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.361 4.587 12.404 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.657 2.701 13.843 1.00 0.00 C ATOM 132 CE1 TYR A 11 -6.999 5.432 13.381 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.295 3.546 14.819 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.435 4.870 14.540 1.00 0.00 C ATOM 135 OH TYR A 11 -8.035 5.668 15.462 1.00 0.00 O ATOM 0 H TYR A 11 -7.628 1.258 11.554 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.512 3.224 9.869 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.418 1.340 12.036 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.521 2.717 11.429 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.006 5.008 11.475 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.533 1.646 14.040 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.128 6.488 13.197 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.654 3.138 15.752 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.296 5.131 16.239 1.00 0.00 H new ATOM 145 N MET A 12 -4.582 2.262 8.581 1.00 0.00 N ATOM 146 CA MET A 12 -3.696 1.687 7.582 1.00 0.00 C ATOM 147 C MET A 12 -2.236 1.762 8.035 1.00 0.00 C ATOM 148 O MET A 12 -1.903 2.524 8.941 1.00 0.00 O ATOM 149 CB MET A 12 -3.860 2.440 6.260 1.00 0.00 C ATOM 150 CG MET A 12 -3.816 3.953 6.482 1.00 0.00 C ATOM 151 SD MET A 12 -2.912 4.738 5.158 1.00 0.00 S ATOM 152 CE MET A 12 -3.512 6.411 5.322 1.00 0.00 C ATOM 0 H MET A 12 -4.505 3.273 8.688 1.00 0.00 H new ATOM 0 HA MET A 12 -3.962 0.638 7.449 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.069 2.147 5.570 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.807 2.164 5.795 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.829 4.352 6.528 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.342 4.175 7.438 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.776 7.103 4.913 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.450 6.516 4.777 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.677 6.637 6.376 1.00 0.00 H new ATOM 162 N ARG A 13 -1.405 0.962 7.384 1.00 0.00 N ATOM 163 CA ARG A 13 0.011 0.929 7.709 1.00 0.00 C ATOM 164 C ARG A 13 0.800 1.803 6.732 1.00 0.00 C ATOM 165 O ARG A 13 1.027 1.411 5.588 1.00 0.00 O ATOM 166 CB ARG A 13 0.555 -0.500 7.658 1.00 0.00 C ATOM 167 CG ARG A 13 -0.145 -1.390 8.688 1.00 0.00 C ATOM 168 CD ARG A 13 0.865 -2.002 9.661 1.00 0.00 C ATOM 169 NE ARG A 13 0.540 -3.426 9.899 1.00 0.00 N ATOM 170 CZ ARG A 13 0.851 -4.418 9.054 1.00 0.00 C ATOM 171 NH1 ARG A 13 1.495 -4.148 7.911 1.00 0.00 N ATOM 172 NH2 ARG A 13 0.516 -5.681 9.352 1.00 0.00 N ATOM 0 H ARG A 13 -1.685 0.331 6.633 1.00 0.00 H new ATOM 0 HA ARG A 13 0.128 1.314 8.722 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.412 -0.912 6.659 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.628 -0.492 7.849 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.879 -0.804 9.241 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.690 -2.184 8.177 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.873 -1.913 9.255 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.852 -1.455 10.604 1.00 0.00 H new ATOM 0 HE ARG A 13 0.049 -3.667 10.760 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.749 -3.187 7.684 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.732 -4.904 7.268 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.024 -5.887 10.222 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.753 -6.437 8.709 1.00 0.00 H new ATOM 186 N THR A 14 1.196 2.969 7.219 1.00 0.00 N ATOM 187 CA THR A 14 1.954 3.902 6.402 1.00 0.00 C ATOM 188 C THR A 14 3.322 3.314 6.051 1.00 0.00 C ATOM 189 O THR A 14 3.530 2.107 6.161 1.00 0.00 O ATOM 190 CB THR A 14 2.039 5.230 7.157 1.00 0.00 C ATOM 191 OG1 THR A 14 2.620 4.880 8.410 1.00 0.00 O ATOM 192 CG2 THR A 14 0.661 5.783 7.527 1.00 0.00 C ATOM 0 H THR A 14 1.007 3.290 8.169 1.00 0.00 H new ATOM 0 HA THR A 14 1.459 4.085 5.448 1.00 0.00 H new ATOM 0 HB THR A 14 2.571 5.960 6.548 1.00 0.00 H new ATOM 0 HG1 THR A 14 2.860 5.695 8.898 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.779 6.726 8.061 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.080 5.950 6.620 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.141 5.068 8.164 1.00 0.00 H new ATOM 200 N ALA A 15 4.219 4.196 5.633 1.00 0.00 N ATOM 201 CA ALA A 15 5.562 3.778 5.265 1.00 0.00 C ATOM 202 C ALA A 15 6.475 3.874 6.489 1.00 0.00 C ATOM 203 O ALA A 15 7.694 3.966 6.353 1.00 0.00 O ATOM 204 CB ALA A 15 6.060 4.633 4.098 1.00 0.00 C ATOM 0 H ALA A 15 4.043 5.196 5.541 1.00 0.00 H new ATOM 0 HA ALA A 15 5.564 2.740 4.933 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.067 4.320 3.822 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.394 4.507 3.245 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.075 5.682 4.395 1.00 0.00 H new ATOM 210 N ASP A 16 5.850 3.848 7.656 1.00 0.00 N ATOM 211 CA ASP A 16 6.591 3.930 8.904 1.00 0.00 C ATOM 212 C ASP A 16 6.129 2.813 9.841 1.00 0.00 C ATOM 213 O ASP A 16 6.528 2.767 11.003 1.00 0.00 O ATOM 214 CB ASP A 16 6.343 5.267 9.605 1.00 0.00 C ATOM 215 CG ASP A 16 7.598 6.102 9.867 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.611 5.492 10.273 1.00 0.00 O ATOM 217 OD2 ASP A 16 7.517 7.331 9.656 1.00 0.00 O ATOM 0 H ASP A 16 4.839 3.771 7.765 1.00 0.00 H new ATOM 0 HA ASP A 16 7.652 3.835 8.673 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.653 5.855 9.000 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.847 5.075 10.557 1.00 0.00 H new ATOM 222 N GLY A 17 5.293 1.938 9.300 1.00 0.00 N ATOM 223 CA GLY A 17 4.773 0.823 10.075 1.00 0.00 C ATOM 224 C GLY A 17 3.763 1.305 11.117 1.00 0.00 C ATOM 225 O GLY A 17 3.361 0.543 11.996 1.00 0.00 O ATOM 0 H GLY A 17 4.963 1.978 8.336 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.298 0.102 9.409 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.594 0.306 10.571 1.00 0.00 H new ATOM 229 N ARG A 18 3.382 2.567 10.987 1.00 0.00 N ATOM 230 CA ARG A 18 2.426 3.159 11.907 1.00 0.00 C ATOM 231 C ARG A 18 1.004 2.723 11.548 1.00 0.00 C ATOM 232 O ARG A 18 0.813 1.840 10.713 1.00 0.00 O ATOM 233 CB ARG A 18 2.506 4.687 11.877 1.00 0.00 C ATOM 234 CG ARG A 18 3.246 5.221 13.105 1.00 0.00 C ATOM 235 CD ARG A 18 2.561 6.472 13.657 1.00 0.00 C ATOM 236 NE ARG A 18 2.575 6.446 15.136 1.00 0.00 N ATOM 237 CZ ARG A 18 2.111 7.438 15.909 1.00 0.00 C ATOM 238 NH1 ARG A 18 1.594 8.539 15.348 1.00 0.00 N ATOM 239 NH2 ARG A 18 2.164 7.327 17.244 1.00 0.00 N ATOM 0 H ARG A 18 3.718 3.196 10.258 1.00 0.00 H new ATOM 0 HA ARG A 18 2.674 2.813 12.910 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.018 5.010 10.970 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.501 5.107 11.843 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.281 4.451 13.876 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.277 5.454 12.840 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.071 7.365 13.296 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.534 6.524 13.296 1.00 0.00 H new ATOM 0 HE ARG A 18 2.962 5.622 15.596 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.553 8.623 14.332 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.241 9.294 15.937 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.557 6.488 17.671 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.811 8.081 17.833 1.00 0.00 H new ATOM 253 N CYS A 19 0.041 3.363 12.196 1.00 0.00 N ATOM 254 CA CYS A 19 -1.358 3.052 11.955 1.00 0.00 C ATOM 255 C CYS A 19 -2.114 4.367 11.751 1.00 0.00 C ATOM 256 O CYS A 19 -2.548 4.993 12.717 1.00 0.00 O ATOM 257 CB CYS A 19 -1.956 2.220 13.091 1.00 0.00 C ATOM 258 SG CYS A 19 -1.317 0.510 13.209 1.00 0.00 S ATOM 0 H CYS A 19 0.202 4.095 12.887 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.448 2.439 11.058 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.765 2.730 14.035 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.038 2.181 12.963 1.00 0.00 H new ATOM 263 N LYS A 20 -2.250 4.746 10.489 1.00 0.00 N ATOM 264 CA LYS A 20 -2.946 5.974 10.147 1.00 0.00 C ATOM 265 C LYS A 20 -4.402 5.652 9.803 1.00 0.00 C ATOM 266 O LYS A 20 -4.777 4.484 9.708 1.00 0.00 O ATOM 267 CB LYS A 20 -2.203 6.720 9.036 1.00 0.00 C ATOM 268 CG LYS A 20 -1.535 7.986 9.578 1.00 0.00 C ATOM 269 CD LYS A 20 -1.259 8.985 8.452 1.00 0.00 C ATOM 270 CE LYS A 20 -0.739 10.310 9.011 1.00 0.00 C ATOM 271 NZ LYS A 20 0.688 10.190 9.386 1.00 0.00 N ATOM 0 H LYS A 20 -1.890 4.224 9.690 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.962 6.652 11.000 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.450 6.067 8.595 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.900 6.984 8.241 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.177 8.447 10.329 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.600 7.724 10.074 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.528 8.566 7.760 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.173 9.159 7.884 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.861 11.098 8.268 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.327 10.600 9.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.025 11.098 9.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.796 9.452 10.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.247 9.935 8.547 1.00 0.00 H new ATOM 285 N PRO A 21 -5.203 6.736 9.622 1.00 0.00 N ATOM 286 CA PRO A 21 -6.609 6.580 9.291 1.00 0.00 C ATOM 287 C PRO A 21 -6.786 6.162 7.830 1.00 0.00 C ATOM 288 O PRO A 21 -6.046 6.613 6.957 1.00 0.00 O ATOM 289 CB PRO A 21 -7.238 7.928 9.603 1.00 0.00 C ATOM 290 CG PRO A 21 -6.090 8.922 9.653 1.00 0.00 C ATOM 291 CD PRO A 21 -4.793 8.133 9.725 1.00 0.00 C ATOM 0 HA PRO A 21 -7.090 5.788 9.864 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.963 8.207 8.838 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.772 7.899 10.553 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.100 9.561 8.770 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.188 9.575 10.520 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -4.117 8.408 8.916 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.265 8.323 10.660 1.00 0.00 H new ATOM 299 N THR A 22 -7.770 5.303 7.609 1.00 0.00 N ATOM 300 CA THR A 22 -8.053 4.817 6.269 1.00 0.00 C ATOM 301 C THR A 22 -9.357 5.425 5.746 1.00 0.00 C ATOM 302 O THR A 22 -9.852 5.027 4.693 1.00 0.00 O ATOM 303 CB THR A 22 -8.071 3.289 6.313 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.873 2.947 7.007 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.891 2.660 4.929 1.00 0.00 C ATOM 0 H THR A 22 -8.382 4.931 8.336 1.00 0.00 H new ATOM 0 HA THR A 22 -7.280 5.127 5.565 1.00 0.00 H new ATOM 0 HB THR A 22 -9.012 2.950 6.746 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.999 2.097 7.478 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.911 1.574 5.018 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.699 2.986 4.273 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.935 2.972 4.509 1.00 0.00 H new