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 -113:sc= -0.755 (180deg=-2.92!) USER MOD Single : A 14 THR OG1 : rot -107:sc= -1.68 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 156:sc= -1.07 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.999 -2.964 14.025 1.00 0.00 N ATOM 79 CA CYS A 7 -3.747 -1.723 14.139 1.00 0.00 C ATOM 80 C CYS A 7 -4.969 -1.978 15.022 1.00 0.00 C ATOM 81 O CYS A 7 -5.206 -3.107 15.450 1.00 0.00 O ATOM 82 CB CYS A 7 -4.139 -1.172 12.766 1.00 0.00 C ATOM 83 SG CYS A 7 -2.831 -0.209 11.922 1.00 0.00 S ATOM 0 HA CYS A 7 -3.121 -0.959 14.600 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.428 -2.005 12.125 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.019 -0.539 12.882 1.00 0.00 H new ATOM 88 N LEU A 8 -5.714 -0.910 15.268 1.00 0.00 N ATOM 89 CA LEU A 8 -6.907 -1.005 16.093 1.00 0.00 C ATOM 90 C LEU A 8 -8.030 -1.659 15.285 1.00 0.00 C ATOM 91 O LEU A 8 -8.599 -2.665 15.707 1.00 0.00 O ATOM 92 CB LEU A 8 -7.276 0.368 16.659 1.00 0.00 C ATOM 93 CG LEU A 8 -8.612 0.450 17.402 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.614 -0.463 18.629 1.00 0.00 C ATOM 95 CD2 LEU A 8 -8.950 1.897 17.763 1.00 0.00 C ATOM 0 H LEU A 8 -5.515 0.025 14.911 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.723 -1.643 16.958 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.485 0.683 17.339 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.295 1.084 15.838 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.397 0.093 16.735 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.574 -0.386 19.139 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.452 -1.494 18.315 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.817 -0.161 19.309 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.904 1.927 18.290 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.168 2.304 18.404 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.019 2.492 16.853 1.00 0.00 H new ATOM 107 N ALA A 9 -8.316 -1.061 14.137 1.00 0.00 N ATOM 108 CA ALA A 9 -9.361 -1.573 13.267 1.00 0.00 C ATOM 109 C ALA A 9 -9.780 -0.479 12.283 1.00 0.00 C ATOM 110 O ALA A 9 -10.585 0.389 12.619 1.00 0.00 O ATOM 111 CB ALA A 9 -10.532 -2.074 14.115 1.00 0.00 C ATOM 0 H ALA A 9 -7.842 -0.227 13.790 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.995 -2.419 12.684 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.316 -2.458 13.462 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.188 -2.869 14.776 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.927 -1.252 14.712 1.00 0.00 H new ATOM 117 N GLY A 10 -9.215 -0.556 11.086 1.00 0.00 N ATOM 118 CA GLY A 10 -9.520 0.417 10.052 1.00 0.00 C ATOM 119 C GLY A 10 -8.260 1.168 9.617 1.00 0.00 C ATOM 120 O GLY A 10 -8.065 1.426 8.429 1.00 0.00 O ATOM 0 H GLY A 10 -8.548 -1.277 10.810 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.962 -0.087 9.193 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.261 1.126 10.422 1.00 0.00 H new ATOM 124 N TYR A 11 -7.438 1.499 10.601 1.00 0.00 N ATOM 125 CA TYR A 11 -6.202 2.217 10.336 1.00 0.00 C ATOM 126 C TYR A 11 -5.352 1.478 9.300 1.00 0.00 C ATOM 127 O TYR A 11 -5.463 0.262 9.153 1.00 0.00 O ATOM 128 CB TYR A 11 -5.445 2.258 11.664 1.00 0.00 C ATOM 129 CG TYR A 11 -6.088 3.160 12.719 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.095 4.529 12.546 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.661 2.604 13.845 1.00 0.00 C ATOM 132 CE1 TYR A 11 -6.701 5.378 13.539 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.267 3.453 14.838 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.257 4.798 14.636 1.00 0.00 C ATOM 135 OH TYR A 11 -7.828 5.599 15.574 1.00 0.00 O ATOM 0 H TYR A 11 -7.603 1.283 11.584 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.412 3.212 9.944 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.374 1.245 12.061 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.427 2.601 11.480 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.646 4.964 11.665 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.655 1.533 13.981 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.714 6.451 13.415 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.719 3.031 15.723 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.185 5.048 16.301 1.00 0.00 H new ATOM 145 N MET A 12 -4.521 2.244 8.609 1.00 0.00 N ATOM 146 CA MET A 12 -3.652 1.677 7.591 1.00 0.00 C ATOM 147 C MET A 12 -2.192 1.687 8.050 1.00 0.00 C ATOM 148 O MET A 12 -1.845 2.367 9.014 1.00 0.00 O ATOM 149 CB MET A 12 -3.787 2.484 6.298 1.00 0.00 C ATOM 150 CG MET A 12 -3.605 3.980 6.564 1.00 0.00 C ATOM 151 SD MET A 12 -2.528 4.693 5.331 1.00 0.00 S ATOM 152 CE MET A 12 -2.973 6.414 5.488 1.00 0.00 C ATOM 0 H MET A 12 -4.431 3.252 8.734 1.00 0.00 H new ATOM 0 HA MET A 12 -3.952 0.643 7.417 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.044 2.146 5.575 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.767 2.306 5.855 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.573 4.481 6.547 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.185 4.133 7.558 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.474 6.745 4.578 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.644 6.540 6.338 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.074 7.010 5.644 1.00 0.00 H new ATOM 162 N ARG A 13 -1.377 0.924 7.338 1.00 0.00 N ATOM 163 CA ARG A 13 0.037 0.835 7.660 1.00 0.00 C ATOM 164 C ARG A 13 0.846 1.773 6.762 1.00 0.00 C ATOM 165 O ARG A 13 1.038 1.495 5.579 1.00 0.00 O ATOM 166 CB ARG A 13 0.553 -0.595 7.486 1.00 0.00 C ATOM 167 CG ARG A 13 0.749 -1.275 8.843 1.00 0.00 C ATOM 168 CD ARG A 13 2.139 -1.908 8.943 1.00 0.00 C ATOM 169 NE ARG A 13 2.459 -2.203 10.358 1.00 0.00 N ATOM 170 CZ ARG A 13 3.687 -2.501 10.803 1.00 0.00 C ATOM 171 NH1 ARG A 13 4.718 -2.546 9.947 1.00 0.00 N ATOM 172 NH2 ARG A 13 3.885 -2.755 12.104 1.00 0.00 N ATOM 0 H ARG A 13 -1.669 0.361 6.539 1.00 0.00 H new ATOM 0 HA ARG A 13 0.158 1.129 8.703 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.152 -1.170 6.886 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.497 -0.581 6.942 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.620 -0.545 9.642 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.014 -2.040 8.984 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.173 -2.825 8.355 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.886 -1.233 8.525 1.00 0.00 H new ATOM 0 HE ARG A 13 1.697 -2.178 11.036 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.567 -2.353 8.957 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.653 -2.773 10.286 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.101 -2.721 12.755 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.820 -2.982 12.443 1.00 0.00 H new ATOM 186 N THR A 14 1.298 2.866 7.358 1.00 0.00 N ATOM 187 CA THR A 14 2.084 3.846 6.627 1.00 0.00 C ATOM 188 C THR A 14 3.405 3.233 6.162 1.00 0.00 C ATOM 189 O THR A 14 3.584 2.017 6.223 1.00 0.00 O ATOM 190 CB THR A 14 2.267 5.071 7.527 1.00 0.00 C ATOM 191 OG1 THR A 14 2.530 4.520 8.814 1.00 0.00 O ATOM 192 CG2 THR A 14 0.967 5.856 7.718 1.00 0.00 C ATOM 0 H THR A 14 1.135 3.095 8.339 1.00 0.00 H new ATOM 0 HA THR A 14 1.572 4.164 5.718 1.00 0.00 H new ATOM 0 HB THR A 14 3.028 5.725 7.100 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.749 4.650 9.391 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.152 6.714 8.364 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.605 6.202 6.750 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.217 5.212 8.177 1.00 0.00 H new ATOM 200 N ALA A 15 4.297 4.101 5.707 1.00 0.00 N ATOM 201 CA ALA A 15 5.597 3.658 5.232 1.00 0.00 C ATOM 202 C ALA A 15 6.518 3.416 6.429 1.00 0.00 C ATOM 203 O ALA A 15 7.668 3.016 6.261 1.00 0.00 O ATOM 204 CB ALA A 15 6.164 4.696 4.260 1.00 0.00 C ATOM 0 H ALA A 15 4.145 5.108 5.657 1.00 0.00 H new ATOM 0 HA ALA A 15 5.508 2.716 4.690 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.139 4.365 3.903 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.487 4.810 3.413 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.270 5.653 4.771 1.00 0.00 H new ATOM 210 N ASP A 16 5.977 3.669 7.612 1.00 0.00 N ATOM 211 CA ASP A 16 6.736 3.482 8.837 1.00 0.00 C ATOM 212 C ASP A 16 5.985 2.515 9.755 1.00 0.00 C ATOM 213 O ASP A 16 6.458 2.194 10.844 1.00 0.00 O ATOM 214 CB ASP A 16 6.909 4.806 9.585 1.00 0.00 C ATOM 215 CG ASP A 16 8.343 5.335 9.639 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.984 5.349 8.566 1.00 0.00 O ATOM 217 OD2 ASP A 16 8.767 5.713 10.753 1.00 0.00 O ATOM 0 H ASP A 16 5.022 4.002 7.748 1.00 0.00 H new ATOM 0 HA ASP A 16 7.716 3.088 8.569 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.278 5.558 9.112 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.545 4.680 10.605 1.00 0.00 H new ATOM 222 N GLY A 17 4.828 2.079 9.282 1.00 0.00 N ATOM 223 CA GLY A 17 4.006 1.155 10.045 1.00 0.00 C ATOM 224 C GLY A 17 2.977 1.908 10.891 1.00 0.00 C ATOM 225 O GLY A 17 2.022 1.313 11.389 1.00 0.00 O ATOM 0 H GLY A 17 4.439 2.349 8.378 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.495 0.472 9.367 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.639 0.548 10.692 1.00 0.00 H new ATOM 229 N ARG A 18 3.205 3.206 11.026 1.00 0.00 N ATOM 230 CA ARG A 18 2.310 4.047 11.802 1.00 0.00 C ATOM 231 C ARG A 18 0.859 3.815 11.372 1.00 0.00 C ATOM 232 O ARG A 18 0.476 4.162 10.257 1.00 0.00 O ATOM 233 CB ARG A 18 2.655 5.527 11.628 1.00 0.00 C ATOM 234 CG ARG A 18 4.106 5.802 12.029 1.00 0.00 C ATOM 235 CD ARG A 18 4.347 7.300 12.225 1.00 0.00 C ATOM 236 NE ARG A 18 5.549 7.515 13.061 1.00 0.00 N ATOM 237 CZ ARG A 18 5.853 8.677 13.654 1.00 0.00 C ATOM 238 NH1 ARG A 18 5.046 9.736 13.507 1.00 0.00 N ATOM 239 NH2 ARG A 18 6.966 8.780 14.394 1.00 0.00 N ATOM 0 H ARG A 18 3.997 3.696 10.611 1.00 0.00 H new ATOM 0 HA ARG A 18 2.430 3.779 12.852 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.499 5.821 10.590 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.984 6.134 12.236 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.339 5.269 12.951 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.778 5.420 11.261 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.475 7.786 11.258 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.478 7.757 12.698 1.00 0.00 H new ATOM 0 HE ARG A 18 6.186 6.729 13.194 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.200 9.658 12.943 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.278 10.621 13.959 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.581 7.974 14.505 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.198 9.665 14.846 1.00 0.00 H new ATOM 253 N CYS A 19 0.092 3.230 12.281 1.00 0.00 N ATOM 254 CA CYS A 19 -1.307 2.947 12.010 1.00 0.00 C ATOM 255 C CYS A 19 -2.027 4.276 11.770 1.00 0.00 C ATOM 256 O CYS A 19 -2.482 4.919 12.714 1.00 0.00 O ATOM 257 CB CYS A 19 -1.952 2.146 13.142 1.00 0.00 C ATOM 258 SG CYS A 19 -1.372 0.416 13.284 1.00 0.00 S ATOM 0 H CYS A 19 0.413 2.944 13.206 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.389 2.323 11.120 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.760 2.657 14.085 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.032 2.142 12.996 1.00 0.00 H new ATOM 263 N LYS A 20 -2.107 4.647 10.501 1.00 0.00 N ATOM 264 CA LYS A 20 -2.764 5.887 10.124 1.00 0.00 C ATOM 265 C LYS A 20 -4.236 5.607 9.818 1.00 0.00 C ATOM 266 O LYS A 20 -4.648 4.451 9.736 1.00 0.00 O ATOM 267 CB LYS A 20 -2.014 6.562 8.973 1.00 0.00 C ATOM 268 CG LYS A 20 -1.198 7.755 9.475 1.00 0.00 C ATOM 269 CD LYS A 20 -0.886 8.725 8.333 1.00 0.00 C ATOM 270 CE LYS A 20 0.589 9.130 8.346 1.00 0.00 C ATOM 271 NZ LYS A 20 0.749 10.490 8.906 1.00 0.00 N ATOM 0 H LYS A 20 -1.728 4.111 9.721 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.740 6.597 10.950 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.353 5.841 8.493 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.725 6.895 8.217 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.751 8.275 10.258 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.268 7.402 9.922 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.131 8.259 7.378 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.512 9.613 8.424 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.163 8.417 8.938 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.990 9.098 7.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.756 10.749 8.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.218 11.169 8.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.385 10.509 9.880 1.00 0.00 H new ATOM 285 N PRO A 21 -5.009 6.713 9.654 1.00 0.00 N ATOM 286 CA PRO A 21 -6.428 6.598 9.360 1.00 0.00 C ATOM 287 C PRO A 21 -6.654 6.181 7.906 1.00 0.00 C ATOM 288 O PRO A 21 -5.922 6.606 7.013 1.00 0.00 O ATOM 289 CB PRO A 21 -7.009 7.965 9.684 1.00 0.00 C ATOM 290 CG PRO A 21 -5.831 8.925 9.703 1.00 0.00 C ATOM 291 CD PRO A 21 -4.556 8.098 9.744 1.00 0.00 C ATOM 0 HA PRO A 21 -6.918 5.822 9.948 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.744 8.264 8.937 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.519 7.954 10.647 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.844 9.563 8.819 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.888 9.582 10.571 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.893 8.352 8.917 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.000 8.274 10.665 1.00 0.00 H new ATOM 299 N THR A 22 -7.672 5.355 7.711 1.00 0.00 N ATOM 300 CA THR A 22 -8.004 4.877 6.380 1.00 0.00 C ATOM 301 C THR A 22 -9.383 5.387 5.959 1.00 0.00 C ATOM 302 O THR A 22 -9.913 4.977 4.926 1.00 0.00 O ATOM 303 CB THR A 22 -7.895 3.351 6.386 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.625 3.095 6.977 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.775 2.767 4.976 1.00 0.00 C ATOM 0 H THR A 22 -8.278 5.005 8.453 1.00 0.00 H new ATOM 0 HA THR A 22 -7.309 5.264 5.635 1.00 0.00 H new ATOM 0 HB THR A 22 -8.768 2.927 6.881 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.622 2.197 7.369 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.701 1.681 5.037 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.656 3.038 4.394 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.883 3.165 4.492 1.00 0.00 H new