USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 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 9 THR OG1 : rot 180:sc= -0.528 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -150:sc= -0.89 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 3.509 6.354 -3.498 1.00 0.00 N ATOM 77 CA CYS A 7 2.893 5.008 -3.680 1.00 0.00 C ATOM 78 C CYS A 7 1.941 5.025 -4.880 1.00 0.00 C ATOM 79 O CYS A 7 1.673 6.061 -5.457 1.00 0.00 O ATOM 80 CB CYS A 7 2.119 4.749 -2.387 1.00 0.00 C ATOM 81 SG CYS A 7 3.277 4.434 -1.030 1.00 0.00 S ATOM 0 HA CYS A 7 3.636 4.234 -3.872 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.492 5.608 -2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.454 3.895 -2.515 1.00 0.00 H new ATOM 86 N ALA A 8 1.425 3.887 -5.261 1.00 0.00 N ATOM 87 CA ALA A 8 0.491 3.849 -6.423 1.00 0.00 C ATOM 88 C ALA A 8 -0.884 4.386 -6.015 1.00 0.00 C ATOM 89 O ALA A 8 -1.049 4.951 -4.952 1.00 0.00 O ATOM 90 CB ALA A 8 0.403 2.375 -6.818 1.00 0.00 C ATOM 0 H ALA A 8 1.609 2.986 -4.820 1.00 0.00 H new ATOM 0 HA ALA A 8 0.837 4.468 -7.251 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.269 2.266 -7.669 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.394 2.011 -7.089 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.021 1.795 -5.978 1.00 0.00 H new ATOM 96 N THR A 9 -1.869 4.219 -6.858 1.00 0.00 N ATOM 97 CA THR A 9 -3.240 4.727 -6.537 1.00 0.00 C ATOM 98 C THR A 9 -3.580 4.503 -5.055 1.00 0.00 C ATOM 99 O THR A 9 -3.201 5.278 -4.202 1.00 0.00 O ATOM 100 CB THR A 9 -4.188 3.930 -7.443 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.500 3.972 -6.903 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.723 2.474 -7.544 1.00 0.00 C ATOM 0 H THR A 9 -1.784 3.750 -7.760 1.00 0.00 H new ATOM 0 HA THR A 9 -3.322 5.800 -6.707 1.00 0.00 H new ATOM 0 HB THR A 9 -4.185 4.372 -8.439 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.108 3.465 -7.481 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.404 1.919 -8.189 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.717 2.441 -7.963 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.717 2.024 -6.551 1.00 0.00 H new ATOM 110 N GLY A 10 -4.299 3.459 -4.739 1.00 0.00 N ATOM 111 CA GLY A 10 -4.655 3.212 -3.312 1.00 0.00 C ATOM 112 C GLY A 10 -3.619 2.281 -2.683 1.00 0.00 C ATOM 113 O GLY A 10 -3.950 1.240 -2.156 1.00 0.00 O ATOM 0 H GLY A 10 -4.653 2.770 -5.403 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.691 4.155 -2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.648 2.767 -3.245 1.00 0.00 H new ATOM 117 N PHE A 11 -2.368 2.652 -2.736 1.00 0.00 N ATOM 118 CA PHE A 11 -1.298 1.818 -2.166 1.00 0.00 C ATOM 119 C PHE A 11 -0.944 2.335 -0.763 1.00 0.00 C ATOM 120 O PHE A 11 -0.592 3.485 -0.591 1.00 0.00 O ATOM 121 CB PHE A 11 -0.147 2.087 -3.123 1.00 0.00 C ATOM 122 CG PHE A 11 0.028 0.969 -4.137 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.011 0.639 -5.018 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.251 0.291 -4.227 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.825 -0.368 -5.977 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.436 -0.708 -5.188 1.00 0.00 C ATOM 127 CZ PHE A 11 0.398 -1.039 -6.061 1.00 0.00 C ATOM 0 H PHE A 11 -2.047 3.521 -3.163 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.552 0.763 -2.065 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.324 3.026 -3.647 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.775 2.208 -2.555 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.955 1.160 -4.959 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.055 0.541 -3.551 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.628 -0.625 -6.651 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.383 -1.224 -5.255 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.540 -1.813 -6.801 1.00 0.00 H new ATOM 137 N MET A 12 -1.039 1.505 0.239 1.00 0.00 N ATOM 138 CA MET A 12 -0.713 1.966 1.620 1.00 0.00 C ATOM 139 C MET A 12 0.704 1.535 2.002 1.00 0.00 C ATOM 140 O MET A 12 1.085 0.393 1.837 1.00 0.00 O ATOM 141 CB MET A 12 -1.741 1.283 2.523 1.00 0.00 C ATOM 142 CG MET A 12 -1.524 1.726 3.971 1.00 0.00 C ATOM 143 SD MET A 12 -2.431 0.620 5.082 1.00 0.00 S ATOM 144 CE MET A 12 -2.726 1.819 6.405 1.00 0.00 C ATOM 0 H MET A 12 -1.327 0.530 0.163 1.00 0.00 H new ATOM 0 HA MET A 12 -0.750 3.052 1.709 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.750 1.539 2.201 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.646 0.200 2.445 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.461 1.710 4.212 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.865 2.753 4.104 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.283 1.342 7.211 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.772 2.181 6.788 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.302 2.658 6.014 1.00 0.00 H new ATOM 154 N ARG A 13 1.488 2.445 2.511 1.00 0.00 N ATOM 155 CA ARG A 13 2.882 2.098 2.904 1.00 0.00 C ATOM 156 C ARG A 13 2.880 0.944 3.910 1.00 0.00 C ATOM 157 O ARG A 13 2.222 0.998 4.930 1.00 0.00 O ATOM 158 CB ARG A 13 3.436 3.368 3.549 1.00 0.00 C ATOM 159 CG ARG A 13 4.926 3.494 3.228 1.00 0.00 C ATOM 160 CD ARG A 13 5.101 3.840 1.748 1.00 0.00 C ATOM 161 NE ARG A 13 5.946 5.066 1.737 1.00 0.00 N ATOM 162 CZ ARG A 13 7.229 4.976 1.954 1.00 0.00 C ATOM 163 NH1 ARG A 13 8.042 4.728 0.964 1.00 0.00 N ATOM 164 NH2 ARG A 13 7.700 5.134 3.161 1.00 0.00 N ATOM 0 H ARG A 13 1.222 3.416 2.672 1.00 0.00 H new ATOM 0 HA ARG A 13 3.482 1.774 2.053 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.898 4.241 3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.287 3.335 4.628 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.379 4.267 3.849 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.439 2.560 3.457 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.581 3.025 1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.139 4.019 1.268 1.00 0.00 H new ATOM 0 HE ARG A 13 5.521 5.976 1.560 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.674 4.605 0.021 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.045 4.658 1.133 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.065 5.328 3.935 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.703 5.064 3.330 1.00 0.00 H new ATOM 178 N THR A 14 3.617 -0.095 3.633 1.00 0.00 N ATOM 179 CA THR A 14 3.664 -1.248 4.575 1.00 0.00 C ATOM 180 C THR A 14 4.851 -1.094 5.529 1.00 0.00 C ATOM 181 O THR A 14 5.896 -0.601 5.155 1.00 0.00 O ATOM 182 CB THR A 14 3.843 -2.480 3.688 1.00 0.00 C ATOM 183 OG1 THR A 14 4.560 -2.118 2.517 1.00 0.00 O ATOM 184 CG2 THR A 14 2.471 -3.033 3.299 1.00 0.00 C ATOM 0 H THR A 14 4.189 -0.196 2.795 1.00 0.00 H new ATOM 0 HA THR A 14 2.766 -1.320 5.189 1.00 0.00 H new ATOM 0 HB THR A 14 4.399 -3.243 4.232 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.285 -2.695 1.774 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.599 -3.911 2.666 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.922 -3.311 4.199 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.913 -2.272 2.754 1.00 0.00 H new ATOM 192 N ALA A 15 4.696 -1.508 6.757 1.00 0.00 N ATOM 193 CA ALA A 15 5.814 -1.380 7.734 1.00 0.00 C ATOM 194 C ALA A 15 7.135 -1.805 7.089 1.00 0.00 C ATOM 195 O ALA A 15 8.195 -1.349 7.466 1.00 0.00 O ATOM 196 CB ALA A 15 5.450 -2.324 8.881 1.00 0.00 C ATOM 0 H ALA A 15 3.843 -1.929 7.126 1.00 0.00 H new ATOM 0 HA ALA A 15 5.945 -0.353 8.076 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.228 -2.286 9.644 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.499 -2.017 9.317 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.364 -3.342 8.501 1.00 0.00 H new ATOM 202 N ASP A 16 7.080 -2.676 6.119 1.00 0.00 N ATOM 203 CA ASP A 16 8.335 -3.125 5.454 1.00 0.00 C ATOM 204 C ASP A 16 8.927 -1.984 4.623 1.00 0.00 C ATOM 205 O ASP A 16 10.018 -2.086 4.097 1.00 0.00 O ATOM 206 CB ASP A 16 7.914 -4.289 4.555 1.00 0.00 C ATOM 207 CG ASP A 16 8.455 -5.599 5.132 1.00 0.00 C ATOM 208 OD1 ASP A 16 8.271 -5.822 6.318 1.00 0.00 O ATOM 209 OD2 ASP A 16 9.044 -6.357 4.378 1.00 0.00 O ATOM 0 H ASP A 16 6.222 -3.095 5.759 1.00 0.00 H new ATOM 0 HA ASP A 16 9.100 -3.424 6.170 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.827 -4.332 4.483 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.295 -4.139 3.545 1.00 0.00 H new ATOM 214 N GLY A 17 8.215 -0.895 4.504 1.00 0.00 N ATOM 215 CA GLY A 17 8.736 0.253 3.711 1.00 0.00 C ATOM 216 C GLY A 17 8.354 0.076 2.242 1.00 0.00 C ATOM 217 O GLY A 17 9.177 0.205 1.359 1.00 0.00 O ATOM 0 H GLY A 17 7.296 -0.752 4.922 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.327 1.188 4.094 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.820 0.315 3.811 1.00 0.00 H new ATOM 221 N ARG A 18 7.112 -0.220 1.973 1.00 0.00 N ATOM 222 CA ARG A 18 6.690 -0.405 0.554 1.00 0.00 C ATOM 223 C ARG A 18 5.237 0.038 0.357 1.00 0.00 C ATOM 224 O ARG A 18 4.473 0.141 1.296 1.00 0.00 O ATOM 225 CB ARG A 18 6.828 -1.904 0.293 1.00 0.00 C ATOM 226 CG ARG A 18 8.307 -2.264 0.148 1.00 0.00 C ATOM 227 CD ARG A 18 8.838 -1.711 -1.176 1.00 0.00 C ATOM 228 NE ARG A 18 8.826 -2.872 -2.109 1.00 0.00 N ATOM 229 CZ ARG A 18 9.843 -3.087 -2.896 1.00 0.00 C ATOM 230 NH1 ARG A 18 10.923 -3.650 -2.428 1.00 0.00 N ATOM 231 NH2 ARG A 18 9.780 -2.739 -4.152 1.00 0.00 N ATOM 0 H ARG A 18 6.375 -0.341 2.668 1.00 0.00 H new ATOM 0 HA ARG A 18 7.294 0.191 -0.130 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.384 -2.469 1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.286 -2.177 -0.612 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.876 -1.852 0.981 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.434 -3.346 0.180 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.210 -0.901 -1.546 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.844 -1.307 -1.060 1.00 0.00 H new ATOM 0 HE ARG A 18 8.022 -3.499 -2.132 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.972 -3.922 -1.446 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.718 -3.818 -3.044 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.935 -2.299 -4.518 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.575 -2.907 -4.768 1.00 0.00 H new ATOM 245 N CYS A 19 4.857 0.295 -0.863 1.00 0.00 N ATOM 246 CA CYS A 19 3.465 0.726 -1.149 1.00 0.00 C ATOM 247 C CYS A 19 2.619 -0.484 -1.565 1.00 0.00 C ATOM 248 O CYS A 19 2.975 -1.218 -2.464 1.00 0.00 O ATOM 249 CB CYS A 19 3.617 1.703 -2.311 1.00 0.00 C ATOM 250 SG CYS A 19 4.614 3.122 -1.789 1.00 0.00 S ATOM 0 H CYS A 19 5.460 0.223 -1.682 1.00 0.00 H new ATOM 0 HA CYS A 19 2.968 1.175 -0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.090 1.205 -3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.636 2.039 -2.647 1.00 0.00 H new ATOM 255 N LYS A 20 1.503 -0.698 -0.921 1.00 0.00 N ATOM 256 CA LYS A 20 0.643 -1.862 -1.289 1.00 0.00 C ATOM 257 C LYS A 20 -0.802 -1.402 -1.503 1.00 0.00 C ATOM 258 O LYS A 20 -1.359 -0.710 -0.680 1.00 0.00 O ATOM 259 CB LYS A 20 0.731 -2.812 -0.094 1.00 0.00 C ATOM 260 CG LYS A 20 0.142 -4.171 -0.477 1.00 0.00 C ATOM 261 CD LYS A 20 0.572 -5.222 0.549 1.00 0.00 C ATOM 262 CE LYS A 20 -0.284 -6.480 0.381 1.00 0.00 C ATOM 263 NZ LYS A 20 0.466 -7.328 -0.588 1.00 0.00 N ATOM 0 H LYS A 20 1.150 -0.120 -0.158 1.00 0.00 H new ATOM 0 HA LYS A 20 0.966 -2.340 -2.214 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.770 -2.928 0.216 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.190 -2.396 0.756 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.946 -4.110 -0.516 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.481 -4.459 -1.472 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.626 -5.466 0.416 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.462 -4.826 1.559 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.421 -6.994 1.332 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.277 -6.235 0.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.058 -8.211 -0.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.576 -6.815 -1.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.405 -7.551 -0.200 1.00 0.00 H new ATOM 277 N PRO A 21 -1.365 -1.804 -2.608 1.00 0.00 N ATOM 278 CA PRO A 21 -2.755 -1.417 -2.928 1.00 0.00 C ATOM 279 C PRO A 21 -3.766 -2.155 -2.056 1.00 0.00 C ATOM 280 O PRO A 21 -3.676 -3.346 -1.833 1.00 0.00 O ATOM 281 CB PRO A 21 -2.909 -1.762 -4.402 1.00 0.00 C ATOM 282 CG PRO A 21 -1.852 -2.784 -4.691 1.00 0.00 C ATOM 283 CD PRO A 21 -0.774 -2.655 -3.641 1.00 0.00 C ATOM 0 HA PRO A 21 -2.947 -0.362 -2.732 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.903 -2.157 -4.610 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.780 -0.878 -5.027 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.279 -3.787 -4.677 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.435 -2.629 -5.686 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.493 -3.629 -3.240 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.130 -2.208 -4.054 1.00 0.00 H new ATOM 291 N THR A 22 -4.727 -1.430 -1.558 1.00 0.00 N ATOM 292 CA THR A 22 -5.770 -2.034 -0.685 1.00 0.00 C ATOM 293 C THR A 22 -6.690 -2.937 -1.509 1.00 0.00 C ATOM 294 O THR A 22 -7.377 -3.789 -0.979 1.00 0.00 O ATOM 295 CB THR A 22 -6.544 -0.832 -0.132 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.400 -0.320 -1.143 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.560 0.261 0.304 1.00 0.00 C ATOM 0 H THR A 22 -4.835 -0.429 -1.722 1.00 0.00 H new ATOM 0 HA THR A 22 -5.350 -2.655 0.106 1.00 0.00 H new ATOM 0 HB THR A 22 -7.136 -1.147 0.727 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.898 0.448 -0.792 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.114 1.114 0.696 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.901 -0.131 1.078 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.965 0.578 -0.553 1.00 0.00 H new