USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=6 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 Set 1.1: A 12 MET CE :methyl -159:sc= -0.168 (180deg=-0.795) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 165:sc= 0.358 (180deg=0.0489) USER MOD Set 1.3: A 22 THR OG1 : rot -140:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.491 -5.352 -0.241 1.00 0.55 N ATOM 88 CA VAL A 8 1.857 -6.590 0.447 1.00 0.45 C ATOM 89 C VAL A 8 2.508 -6.283 1.794 1.00 0.31 C ATOM 90 O VAL A 8 2.921 -5.150 2.044 1.00 0.30 O ATOM 91 CB VAL A 8 2.849 -7.422 -0.411 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.916 -8.868 0.059 1.00 0.82 C ATOM 93 CG2 VAL A 8 2.465 -7.355 -1.880 1.00 0.76 C ATOM 0 HA VAL A 8 0.944 -7.164 0.605 1.00 0.45 H new ATOM 0 HB VAL A 8 3.841 -6.988 -0.288 1.00 0.65 H new ATOM 0 HG11 VAL A 8 3.619 -9.421 -0.564 1.00 0.82 H new ATOM 0 HG12 VAL A 8 3.248 -8.898 1.097 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.928 -9.322 -0.019 1.00 0.82 H new ATOM 0 HG21 VAL A 8 3.170 -7.943 -2.468 1.00 0.76 H new ATOM 0 HG22 VAL A 8 1.460 -7.756 -2.012 1.00 0.76 H new ATOM 0 HG23 VAL A 8 2.489 -6.318 -2.216 1.00 0.76 H new ATOM 103 N ALA A 9 2.589 -7.285 2.663 1.00 0.32 N ATOM 104 CA ALA A 9 3.355 -7.167 3.898 1.00 0.34 C ATOM 105 C ALA A 9 4.810 -6.821 3.585 1.00 0.30 C ATOM 106 O ALA A 9 5.490 -6.170 4.375 1.00 0.36 O ATOM 107 CB ALA A 9 3.282 -8.455 4.701 1.00 0.48 C ATOM 0 H ALA A 9 2.133 -8.188 2.535 1.00 0.32 H new ATOM 0 HA ALA A 9 2.922 -6.365 4.496 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.860 -8.345 5.618 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.243 -8.670 4.951 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.690 -9.275 4.111 1.00 0.48 H new ATOM 113 N GLY A 10 5.267 -7.263 2.415 1.00 0.27 N ATOM 114 CA GLY A 10 6.598 -6.923 1.945 1.00 0.28 C ATOM 115 C GLY A 10 6.593 -5.673 1.089 1.00 0.19 C ATOM 116 O GLY A 10 7.438 -5.501 0.217 1.00 0.24 O ATOM 0 H GLY A 10 4.733 -7.856 1.780 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.258 -6.775 2.800 1.00 0.28 H new ATOM 0 HA3 GLY A 10 7.003 -7.755 1.370 1.00 0.28 H new ATOM 120 N TYR A 11 5.616 -4.811 1.321 1.00 0.12 N ATOM 121 CA TYR A 11 5.532 -3.521 0.652 1.00 0.14 C ATOM 122 C TYR A 11 4.999 -2.480 1.624 1.00 0.20 C ATOM 123 O TYR A 11 3.792 -2.298 1.762 1.00 0.33 O ATOM 124 CB TYR A 11 4.645 -3.594 -0.593 1.00 0.21 C ATOM 125 CG TYR A 11 5.389 -3.964 -1.856 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.608 -5.291 -2.202 1.00 0.39 C ATOM 127 CD2 TYR A 11 5.875 -2.978 -2.705 1.00 0.27 C ATOM 128 CE1 TYR A 11 6.289 -5.625 -3.357 1.00 0.48 C ATOM 129 CE2 TYR A 11 6.558 -3.302 -3.863 1.00 0.34 C ATOM 130 CZ TYR A 11 6.763 -4.629 -4.185 1.00 0.43 C ATOM 131 OH TYR A 11 7.443 -4.960 -5.336 1.00 0.53 O ATOM 0 H TYR A 11 4.857 -4.986 1.980 1.00 0.12 H new ATOM 0 HA TYR A 11 6.532 -3.235 0.325 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.855 -4.325 -0.421 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.160 -2.629 -0.738 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.240 -6.075 -1.557 1.00 0.39 H new ATOM 0 HD2 TYR A 11 5.717 -1.939 -2.456 1.00 0.27 H new ATOM 0 HE1 TYR A 11 6.450 -6.662 -3.611 1.00 0.48 H new ATOM 0 HE2 TYR A 11 6.929 -2.522 -4.511 1.00 0.34 H new ATOM 0 HH TYR A 11 7.708 -4.142 -5.806 1.00 0.53 H new ATOM 141 N MET A 12 5.912 -1.821 2.312 1.00 0.22 N ATOM 142 CA MET A 12 5.549 -0.865 3.354 1.00 0.32 C ATOM 143 C MET A 12 5.402 0.529 2.757 1.00 0.29 C ATOM 144 O MET A 12 6.395 1.131 2.356 1.00 0.31 O ATOM 145 CB MET A 12 6.622 -0.856 4.447 1.00 0.44 C ATOM 146 CG MET A 12 6.869 -2.214 5.085 1.00 0.53 C ATOM 147 SD MET A 12 8.094 -2.140 6.408 1.00 1.55 S ATOM 148 CE MET A 12 9.513 -1.485 5.528 1.00 2.14 C ATOM 0 H MET A 12 6.917 -1.927 2.171 1.00 0.22 H new ATOM 0 HA MET A 12 4.596 -1.162 3.792 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.557 -0.491 4.021 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.329 -0.150 5.224 1.00 0.44 H new ATOM 0 HG2 MET A 12 5.931 -2.601 5.483 1.00 0.53 H new ATOM 0 HG3 MET A 12 7.205 -2.915 4.321 1.00 0.53 H new ATOM 0 HE1 MET A 12 10.424 -1.723 6.077 1.00 2.14 H new ATOM 0 HE2 MET A 12 9.562 -1.930 4.534 1.00 2.14 H new ATOM 0 HE3 MET A 12 9.417 -0.403 5.437 1.00 2.14 H new ATOM 158 N ARG A 13 4.171 1.034 2.684 1.00 0.32 N ATOM 159 CA ARG A 13 3.909 2.314 2.023 1.00 0.29 C ATOM 160 C ARG A 13 4.758 3.432 2.617 1.00 0.23 C ATOM 161 O ARG A 13 4.818 3.613 3.836 1.00 0.38 O ATOM 162 CB ARG A 13 2.430 2.704 2.104 1.00 0.38 C ATOM 163 CG ARG A 13 2.109 3.988 1.354 1.00 1.17 C ATOM 164 CD ARG A 13 0.664 4.412 1.540 1.00 0.93 C ATOM 165 NE ARG A 13 0.384 4.832 2.915 1.00 1.09 N ATOM 166 CZ ARG A 13 -0.776 4.606 3.537 1.00 1.44 C ATOM 167 NH1 ARG A 13 -1.748 3.945 2.919 1.00 1.58 N ATOM 168 NH2 ARG A 13 -0.967 5.052 4.771 1.00 1.90 N ATOM 0 H ARG A 13 3.344 0.581 3.071 1.00 0.32 H new ATOM 0 HA ARG A 13 4.178 2.181 0.975 1.00 0.29 H new ATOM 0 HB2 ARG A 13 1.824 1.893 1.700 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.148 2.821 3.150 1.00 0.38 H new ATOM 0 HG2 ARG A 13 2.767 4.784 1.701 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.311 3.847 0.292 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.437 5.231 0.858 1.00 0.93 H new ATOM 0 HD3 ARG A 13 0.007 3.584 1.274 1.00 0.93 H new ATOM 0 HE ARG A 13 1.116 5.325 3.426 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.610 3.608 1.966 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -2.633 3.774 3.397 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -0.227 5.569 5.247 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -1.854 4.878 5.244 1.00 1.90 H new ATOM 182 N THR A 14 5.398 4.180 1.741 1.00 0.19 N ATOM 183 CA THR A 14 6.249 5.271 2.147 1.00 0.21 C ATOM 184 C THR A 14 5.457 6.579 2.154 1.00 0.19 C ATOM 185 O THR A 14 4.373 6.660 1.576 1.00 0.17 O ATOM 186 CB THR A 14 7.449 5.397 1.190 1.00 0.34 C ATOM 187 OG1 THR A 14 6.985 5.616 -0.148 1.00 0.40 O ATOM 188 CG2 THR A 14 8.304 4.139 1.223 1.00 0.42 C ATOM 0 H THR A 14 5.341 4.046 0.731 1.00 0.19 H new ATOM 0 HA THR A 14 6.617 5.069 3.153 1.00 0.21 H new ATOM 0 HB THR A 14 8.055 6.243 1.515 1.00 0.34 H new ATOM 0 HG1 THR A 14 7.753 5.697 -0.751 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.145 4.253 0.539 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.678 3.980 2.234 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.702 3.282 0.919 1.00 0.42 H new ATOM 196 N PRO A 15 5.980 7.602 2.847 1.00 0.31 N ATOM 197 CA PRO A 15 5.425 8.963 2.836 1.00 0.40 C ATOM 198 C PRO A 15 5.059 9.471 1.435 1.00 0.39 C ATOM 199 O PRO A 15 4.171 10.315 1.290 1.00 0.52 O ATOM 200 CB PRO A 15 6.574 9.791 3.407 1.00 0.57 C ATOM 201 CG PRO A 15 7.269 8.869 4.347 1.00 0.67 C ATOM 202 CD PRO A 15 7.130 7.488 3.765 1.00 0.41 C ATOM 0 HA PRO A 15 4.490 9.018 3.393 1.00 0.40 H new ATOM 0 HB2 PRO A 15 7.245 10.134 2.620 1.00 0.57 H new ATOM 0 HB3 PRO A 15 6.206 10.679 3.922 1.00 0.57 H new ATOM 0 HG2 PRO A 15 8.319 9.142 4.454 1.00 0.67 H new ATOM 0 HG3 PRO A 15 6.824 8.919 5.341 1.00 0.67 H new ATOM 0 HD2 PRO A 15 8.034 7.185 3.237 1.00 0.41 H new ATOM 0 HD3 PRO A 15 6.949 6.744 4.541 1.00 0.41 H new ATOM 210 N ASP A 16 5.721 8.943 0.406 1.00 0.33 N ATOM 211 CA ASP A 16 5.478 9.385 -0.969 1.00 0.41 C ATOM 212 C ASP A 16 4.206 8.761 -1.529 1.00 0.35 C ATOM 213 O ASP A 16 3.619 9.269 -2.479 1.00 0.57 O ATOM 214 CB ASP A 16 6.658 9.025 -1.875 1.00 0.50 C ATOM 215 CG ASP A 16 7.917 9.801 -1.546 1.00 1.22 C ATOM 216 OD1 ASP A 16 7.993 10.997 -1.902 1.00 1.45 O ATOM 217 OD2 ASP A 16 8.843 9.212 -0.952 1.00 1.95 O ATOM 0 H ASP A 16 6.427 8.212 0.496 1.00 0.33 H new ATOM 0 HA ASP A 16 5.361 10.468 -0.945 1.00 0.41 H new ATOM 0 HB2 ASP A 16 6.863 7.958 -1.788 1.00 0.50 H new ATOM 0 HB3 ASP A 16 6.383 9.214 -2.913 1.00 0.50 H new ATOM 222 N GLY A 17 3.788 7.656 -0.935 1.00 0.21 N ATOM 223 CA GLY A 17 2.591 6.970 -1.381 1.00 0.27 C ATOM 224 C GLY A 17 2.918 5.751 -2.210 1.00 0.27 C ATOM 225 O GLY A 17 2.027 5.003 -2.617 1.00 0.51 O ATOM 0 H GLY A 17 4.260 7.217 -0.144 1.00 0.21 H new ATOM 0 HA2 GLY A 17 1.999 6.673 -0.515 1.00 0.27 H new ATOM 0 HA3 GLY A 17 1.977 7.654 -1.967 1.00 0.27 H new ATOM 229 N ARG A 18 4.197 5.560 -2.470 1.00 0.24 N ATOM 230 CA ARG A 18 4.677 4.332 -3.071 1.00 0.33 C ATOM 231 C ARG A 18 4.818 3.308 -1.952 1.00 0.33 C ATOM 232 O ARG A 18 4.549 3.625 -0.796 1.00 0.51 O ATOM 233 CB ARG A 18 6.027 4.576 -3.754 1.00 0.47 C ATOM 234 CG ARG A 18 6.459 3.475 -4.711 1.00 0.68 C ATOM 235 CD ARG A 18 7.845 3.741 -5.280 1.00 0.91 C ATOM 236 NE ARG A 18 7.930 5.053 -5.918 1.00 1.56 N ATOM 237 CZ ARG A 18 8.914 5.917 -5.702 1.00 2.33 C ATOM 238 NH1 ARG A 18 9.934 5.586 -4.920 1.00 2.70 N ATOM 239 NH2 ARG A 18 8.885 7.104 -6.286 1.00 3.05 N ATOM 0 H ARG A 18 4.926 6.245 -2.273 1.00 0.24 H new ATOM 0 HA ARG A 18 3.984 3.971 -3.831 1.00 0.33 H new ATOM 0 HB2 ARG A 18 5.978 5.517 -4.302 1.00 0.47 H new ATOM 0 HB3 ARG A 18 6.792 4.693 -2.987 1.00 0.47 H new ATOM 0 HG2 ARG A 18 6.456 2.517 -4.190 1.00 0.68 H new ATOM 0 HG3 ARG A 18 5.739 3.397 -5.526 1.00 0.68 H new ATOM 0 HD2 ARG A 18 8.584 3.677 -4.481 1.00 0.91 H new ATOM 0 HD3 ARG A 18 8.094 2.967 -6.006 1.00 0.91 H new ATOM 0 HE ARG A 18 7.190 5.320 -6.567 1.00 1.56 H new ATOM 0 HH11 ARG A 18 9.963 4.665 -4.483 1.00 2.70 H new ATOM 0 HH12 ARG A 18 10.688 6.253 -4.756 1.00 2.70 H new ATOM 0 HH21 ARG A 18 8.109 7.352 -6.899 1.00 3.05 H new ATOM 0 HH22 ARG A 18 9.639 7.771 -6.123 1.00 3.05 H new ATOM 253 N CYS A 19 5.240 2.101 -2.257 1.00 0.25 N ATOM 254 CA CYS A 19 5.419 1.115 -1.219 1.00 0.29 C ATOM 255 C CYS A 19 6.852 0.631 -1.230 1.00 0.25 C ATOM 256 O CYS A 19 7.436 0.430 -2.293 1.00 0.26 O ATOM 257 CB CYS A 19 4.428 -0.043 -1.385 1.00 0.39 C ATOM 258 SG CYS A 19 2.688 0.436 -1.104 1.00 0.60 S ATOM 0 H CYS A 19 5.462 1.783 -3.200 1.00 0.25 H new ATOM 0 HA CYS A 19 5.214 1.570 -0.250 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.525 -0.452 -2.391 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.693 -0.840 -0.690 1.00 0.39 H new ATOM 0 HG CYS A 19 1.921 -0.601 -1.267 1.00 0.60 H new ATOM 263 N LYS A 20 7.413 0.453 -0.044 1.00 0.24 N ATOM 264 CA LYS A 20 8.798 0.055 0.096 1.00 0.24 C ATOM 265 C LYS A 20 8.919 -1.415 -0.234 1.00 0.19 C ATOM 266 O LYS A 20 8.382 -2.267 0.477 1.00 0.16 O ATOM 267 CB LYS A 20 9.288 0.334 1.527 1.00 0.29 C ATOM 268 CG LYS A 20 10.608 -0.337 1.888 1.00 0.35 C ATOM 269 CD LYS A 20 11.752 0.135 1.008 1.00 0.47 C ATOM 270 CE LYS A 20 13.046 -0.594 1.337 1.00 0.60 C ATOM 271 NZ LYS A 20 12.932 -2.068 1.138 1.00 1.38 N ATOM 0 H LYS A 20 6.922 0.580 0.841 1.00 0.24 H new ATOM 0 HA LYS A 20 9.420 0.630 -0.590 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.396 1.411 1.657 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.523 0.003 2.230 1.00 0.29 H new ATOM 0 HG2 LYS A 20 10.845 -0.130 2.931 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.502 -1.418 1.794 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.498 -0.028 -0.039 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.894 1.208 1.139 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.849 -0.206 0.710 1.00 0.60 H new ATOM 0 HE3 LYS A 20 13.323 -0.390 2.371 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 13.882 -2.491 1.124 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 12.380 -2.482 1.916 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 12.454 -2.260 0.234 1.00 1.38 H new ATOM 285 N PRO A 21 9.604 -1.716 -1.342 1.00 0.22 N ATOM 286 CA PRO A 21 9.732 -3.073 -1.841 1.00 0.26 C ATOM 287 C PRO A 21 10.614 -3.909 -0.924 1.00 0.33 C ATOM 288 O PRO A 21 11.840 -3.819 -0.941 1.00 0.59 O ATOM 289 CB PRO A 21 10.337 -2.877 -3.232 1.00 0.37 C ATOM 290 CG PRO A 21 11.126 -1.626 -3.113 1.00 0.41 C ATOM 291 CD PRO A 21 10.331 -0.747 -2.192 1.00 0.30 C ATOM 0 HA PRO A 21 8.790 -3.619 -1.880 1.00 0.26 H new ATOM 0 HB2 PRO A 21 10.967 -3.720 -3.514 1.00 0.37 H new ATOM 0 HB3 PRO A 21 9.563 -2.789 -3.994 1.00 0.37 H new ATOM 0 HG2 PRO A 21 12.119 -1.823 -2.709 1.00 0.41 H new ATOM 0 HG3 PRO A 21 11.265 -1.154 -4.086 1.00 0.41 H new ATOM 0 HD2 PRO A 21 10.975 -0.097 -1.600 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.646 -0.102 -2.743 1.00 0.30 H new ATOM 299 N THR A 22 9.948 -4.659 -0.076 1.00 0.36 N ATOM 300 CA THR A 22 10.569 -5.487 0.933 1.00 0.50 C ATOM 301 C THR A 22 10.453 -6.961 0.528 1.00 0.86 C ATOM 302 O THR A 22 11.249 -7.802 0.947 1.00 1.19 O ATOM 303 CB THR A 22 9.880 -5.199 2.292 1.00 0.91 C ATOM 304 OG1 THR A 22 10.311 -3.923 2.786 1.00 1.80 O ATOM 305 CG2 THR A 22 10.145 -6.257 3.346 1.00 0.56 C ATOM 0 H THR A 22 8.929 -4.711 -0.069 1.00 0.36 H new ATOM 0 HA THR A 22 11.631 -5.260 1.029 1.00 0.50 H new ATOM 0 HB THR A 22 8.807 -5.206 2.102 1.00 0.91 H new ATOM 0 HG1 THR A 22 10.450 -3.977 3.755 1.00 1.80 H new ATOM 0 HG21 THR A 22 9.631 -5.988 4.269 1.00 0.56 H new ATOM 0 HG22 THR A 22 9.778 -7.221 2.994 1.00 0.56 H new ATOM 0 HG23 THR A 22 11.217 -6.323 3.533 1.00 0.56 H new