USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, 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 Set 1.1: A 421 CYS SG : rot 180:sc=-0.000776 USER MOD Set 1.2: A 422 THR OG1 : rot 180:sc= 0 USER MOD Single : A 413 TYR OH : rot 30:sc= 0.993 USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 409 -4.806 -2.585 0.622 1.00 0.00 N ATOM 28 CA ALA A 409 -3.998 -1.831 1.647 1.00 0.00 C ATOM 29 C ALA A 409 -4.786 -1.727 2.982 1.00 0.00 C ATOM 30 O ALA A 409 -5.883 -1.178 3.000 1.00 0.00 O ATOM 31 CB ALA A 409 -3.678 -0.425 1.110 1.00 0.00 C ATOM 0 HA ALA A 409 -3.067 -2.366 1.836 1.00 0.00 H new ATOM 0 HB1 ALA A 409 -3.094 0.123 1.849 1.00 0.00 H new ATOM 0 HB2 ALA A 409 -3.106 -0.510 0.186 1.00 0.00 H new ATOM 0 HB3 ALA A 409 -4.607 0.110 0.914 1.00 0.00 H new ATOM 37 N PRO A 410 -4.204 -2.258 4.067 1.00 0.00 N ATOM 38 CA PRO A 410 -4.832 -2.229 5.423 1.00 0.00 C ATOM 39 C PRO A 410 -4.727 -0.829 6.087 1.00 0.00 C ATOM 40 O PRO A 410 -4.275 0.135 5.476 1.00 0.00 O ATOM 41 CB PRO A 410 -4.028 -3.278 6.209 1.00 0.00 C ATOM 42 CG PRO A 410 -2.669 -3.424 5.488 1.00 0.00 C ATOM 43 CD PRO A 410 -2.880 -2.935 4.046 1.00 0.00 C ATOM 0 HA PRO A 410 -5.901 -2.440 5.390 1.00 0.00 H new ATOM 0 HB2 PRO A 410 -3.886 -2.963 7.243 1.00 0.00 H new ATOM 0 HB3 PRO A 410 -4.557 -4.231 6.236 1.00 0.00 H new ATOM 0 HG2 PRO A 410 -1.900 -2.835 5.988 1.00 0.00 H new ATOM 0 HG3 PRO A 410 -2.334 -4.461 5.500 1.00 0.00 H new ATOM 0 HD2 PRO A 410 -2.089 -2.249 3.741 1.00 0.00 H new ATOM 0 HD3 PRO A 410 -2.871 -3.766 3.341 1.00 0.00 H new ATOM 51 N GLU A 411 -5.157 -0.730 7.339 1.00 0.00 N ATOM 52 CA GLU A 411 -5.119 0.573 8.104 1.00 0.00 C ATOM 53 C GLU A 411 -3.669 1.094 8.207 1.00 0.00 C ATOM 54 O GLU A 411 -2.757 0.353 8.563 1.00 0.00 O ATOM 55 CB GLU A 411 -5.689 0.360 9.508 1.00 0.00 C ATOM 56 CG GLU A 411 -7.207 0.105 9.423 1.00 0.00 C ATOM 57 CD GLU A 411 -7.513 -1.380 9.687 1.00 0.00 C ATOM 58 OE1 GLU A 411 -7.486 -2.151 8.737 1.00 0.00 O ATOM 59 OE2 GLU A 411 -7.768 -1.721 10.831 1.00 0.00 O ATOM 0 H GLU A 411 -5.539 -1.513 7.869 1.00 0.00 H new ATOM 0 HA GLU A 411 -5.720 1.311 7.573 1.00 0.00 H new ATOM 0 HB2 GLU A 411 -5.195 -0.486 9.986 1.00 0.00 H new ATOM 0 HB3 GLU A 411 -5.492 1.235 10.127 1.00 0.00 H new ATOM 0 HG2 GLU A 411 -7.729 0.726 10.151 1.00 0.00 H new ATOM 0 HG3 GLU A 411 -7.576 0.390 8.438 1.00 0.00 H new ATOM 66 N GLY A 412 -3.459 2.359 7.860 1.00 0.00 N ATOM 67 CA GLY A 412 -2.076 2.964 7.884 1.00 0.00 C ATOM 68 C GLY A 412 -1.441 2.898 6.476 1.00 0.00 C ATOM 69 O GLY A 412 -0.634 3.745 6.125 1.00 0.00 O ATOM 0 H GLY A 412 -4.195 2.998 7.560 1.00 0.00 H new ATOM 0 HA2 GLY A 412 -2.130 4.000 8.219 1.00 0.00 H new ATOM 0 HA3 GLY A 412 -1.450 2.430 8.599 1.00 0.00 H new ATOM 73 N TYR A 413 -1.813 1.898 5.677 1.00 0.00 N ATOM 74 CA TYR A 413 -1.269 1.739 4.286 1.00 0.00 C ATOM 75 C TYR A 413 -1.887 2.792 3.347 1.00 0.00 C ATOM 76 O TYR A 413 -3.085 3.057 3.399 1.00 0.00 O ATOM 77 CB TYR A 413 -1.621 0.344 3.764 1.00 0.00 C ATOM 78 CG TYR A 413 -0.384 -0.337 3.246 1.00 0.00 C ATOM 79 CD1 TYR A 413 0.411 -1.073 4.120 1.00 0.00 C ATOM 80 CD2 TYR A 413 -0.045 -0.247 1.895 1.00 0.00 C ATOM 81 CE1 TYR A 413 1.549 -1.723 3.646 1.00 0.00 C ATOM 82 CE2 TYR A 413 1.092 -0.892 1.417 1.00 0.00 C ATOM 83 CZ TYR A 413 1.894 -1.637 2.293 1.00 0.00 C ATOM 84 OH TYR A 413 3.027 -2.273 1.828 1.00 0.00 O ATOM 0 H TYR A 413 -2.484 1.179 5.947 1.00 0.00 H new ATOM 0 HA TYR A 413 -0.187 1.872 4.313 1.00 0.00 H new ATOM 0 HB2 TYR A 413 -2.067 -0.250 4.562 1.00 0.00 H new ATOM 0 HB3 TYR A 413 -2.364 0.420 2.970 1.00 0.00 H new ATOM 0 HD1 TYR A 413 0.146 -1.140 5.165 1.00 0.00 H new ATOM 0 HD2 TYR A 413 -0.666 0.324 1.220 1.00 0.00 H new ATOM 0 HE1 TYR A 413 2.166 -2.294 4.324 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.356 -0.819 0.372 1.00 0.00 H new ATOM 0 HH TYR A 413 3.199 -3.072 2.369 1.00 0.00 H new ATOM 94 N ILE A 414 -1.074 3.383 2.486 1.00 0.00 N ATOM 95 CA ILE A 414 -1.584 4.428 1.521 1.00 0.00 C ATOM 96 C ILE A 414 -0.609 4.615 0.331 1.00 0.00 C ATOM 97 O ILE A 414 0.487 5.145 0.484 1.00 0.00 O ATOM 98 CB ILE A 414 -1.829 5.781 2.276 1.00 0.00 C ATOM 99 CG1 ILE A 414 -2.008 6.963 1.291 1.00 0.00 C ATOM 100 CG2 ILE A 414 -0.655 6.107 3.214 1.00 0.00 C ATOM 101 CD1 ILE A 414 -3.173 6.704 0.325 1.00 0.00 C ATOM 0 H ILE A 414 -0.076 3.185 2.411 1.00 0.00 H new ATOM 0 HA ILE A 414 -2.533 4.086 1.109 1.00 0.00 H new ATOM 0 HB ILE A 414 -2.745 5.653 2.853 1.00 0.00 H new ATOM 0 HG12 ILE A 414 -2.191 7.881 1.849 1.00 0.00 H new ATOM 0 HG13 ILE A 414 -1.088 7.112 0.725 1.00 0.00 H new ATOM 0 HG21 ILE A 414 -0.849 7.050 3.726 1.00 0.00 H new ATOM 0 HG22 ILE A 414 -0.545 5.311 3.950 1.00 0.00 H new ATOM 0 HG23 ILE A 414 0.263 6.192 2.632 1.00 0.00 H new ATOM 0 HD11 ILE A 414 -3.276 7.549 -0.355 1.00 0.00 H new ATOM 0 HD12 ILE A 414 -2.975 5.799 -0.249 1.00 0.00 H new ATOM 0 HD13 ILE A 414 -4.095 6.580 0.892 1.00 0.00 H new ATOM 113 N LEU A 415 -1.034 4.197 -0.858 1.00 0.00 N ATOM 114 CA LEU A 415 -0.191 4.366 -2.095 1.00 0.00 C ATOM 115 C LEU A 415 -0.788 5.499 -2.956 1.00 0.00 C ATOM 116 O LEU A 415 -1.926 5.420 -3.414 1.00 0.00 O ATOM 117 CB LEU A 415 -0.155 3.062 -2.911 1.00 0.00 C ATOM 118 CG LEU A 415 1.086 2.218 -2.570 1.00 0.00 C ATOM 119 CD1 LEU A 415 2.367 3.001 -2.893 1.00 0.00 C ATOM 120 CD2 LEU A 415 1.069 1.827 -1.083 1.00 0.00 C ATOM 0 H LEU A 415 -1.934 3.745 -1.017 1.00 0.00 H new ATOM 0 HA LEU A 415 0.828 4.615 -1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 415 -1.056 2.482 -2.713 1.00 0.00 H new ATOM 0 HB3 LEU A 415 -0.155 3.297 -3.975 1.00 0.00 H new ATOM 0 HG LEU A 415 1.067 1.311 -3.174 1.00 0.00 H new ATOM 0 HD11 LEU A 415 3.237 2.392 -2.647 1.00 0.00 H new ATOM 0 HD12 LEU A 415 2.385 3.247 -3.955 1.00 0.00 H new ATOM 0 HD13 LEU A 415 2.389 3.920 -2.307 1.00 0.00 H new ATOM 0 HD21 LEU A 415 1.952 1.230 -0.854 1.00 0.00 H new ATOM 0 HD22 LEU A 415 1.071 2.728 -0.470 1.00 0.00 H new ATOM 0 HD23 LEU A 415 0.172 1.245 -0.870 1.00 0.00 H new ATOM 132 N ASP A 416 -0.009 6.546 -3.169 1.00 0.00 N ATOM 133 CA ASP A 416 -0.458 7.739 -3.992 1.00 0.00 C ATOM 134 C ASP A 416 -0.759 7.348 -5.465 1.00 0.00 C ATOM 135 O ASP A 416 -1.550 8.010 -6.125 1.00 0.00 O ATOM 136 CB ASP A 416 0.640 8.828 -3.950 1.00 0.00 C ATOM 137 CG ASP A 416 1.978 8.292 -4.503 1.00 0.00 C ATOM 138 OD1 ASP A 416 2.732 7.721 -3.730 1.00 0.00 O ATOM 139 OD2 ASP A 416 2.221 8.463 -5.687 1.00 0.00 O ATOM 0 H ASP A 416 0.939 6.628 -2.801 1.00 0.00 H new ATOM 0 HA ASP A 416 -1.384 8.120 -3.560 1.00 0.00 H new ATOM 0 HB2 ASP A 416 0.322 9.692 -4.534 1.00 0.00 H new ATOM 0 HB3 ASP A 416 0.778 9.170 -2.924 1.00 0.00 H new ATOM 144 N ASP A 417 -0.142 6.283 -5.968 1.00 0.00 N ATOM 145 CA ASP A 417 -0.367 5.821 -7.393 1.00 0.00 C ATOM 146 C ASP A 417 -1.736 5.084 -7.560 1.00 0.00 C ATOM 147 O ASP A 417 -2.035 4.597 -8.645 1.00 0.00 O ATOM 148 CB ASP A 417 0.779 4.859 -7.799 1.00 0.00 C ATOM 149 CG ASP A 417 2.155 5.448 -7.432 1.00 0.00 C ATOM 150 OD1 ASP A 417 2.709 6.168 -8.247 1.00 0.00 O ATOM 151 OD2 ASP A 417 2.632 5.159 -6.342 1.00 0.00 O ATOM 0 H ASP A 417 0.516 5.709 -5.441 1.00 0.00 H new ATOM 0 HA ASP A 417 -0.381 6.703 -8.034 1.00 0.00 H new ATOM 0 HB2 ASP A 417 0.646 3.899 -7.300 1.00 0.00 H new ATOM 0 HB3 ASP A 417 0.736 4.669 -8.871 1.00 0.00 H new ATOM 156 N GLY A 418 -2.555 4.981 -6.506 1.00 0.00 N ATOM 157 CA GLY A 418 -3.879 4.258 -6.594 1.00 0.00 C ATOM 158 C GLY A 418 -3.776 2.842 -5.971 1.00 0.00 C ATOM 159 O GLY A 418 -4.708 2.062 -6.082 1.00 0.00 O ATOM 0 H GLY A 418 -2.351 5.374 -5.587 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.647 4.833 -6.077 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -4.187 4.180 -7.637 1.00 0.00 H new ATOM 163 N PHE A 419 -2.650 2.523 -5.316 1.00 0.00 N ATOM 164 CA PHE A 419 -2.413 1.190 -4.658 1.00 0.00 C ATOM 165 C PHE A 419 -2.200 0.042 -5.668 1.00 0.00 C ATOM 166 O PHE A 419 -2.761 0.018 -6.755 1.00 0.00 O ATOM 167 CB PHE A 419 -3.544 0.815 -3.679 1.00 0.00 C ATOM 168 CG PHE A 419 -3.006 -0.257 -2.760 1.00 0.00 C ATOM 169 CD1 PHE A 419 -1.953 0.051 -1.902 1.00 0.00 C ATOM 170 CD2 PHE A 419 -3.512 -1.561 -2.806 1.00 0.00 C ATOM 171 CE1 PHE A 419 -1.406 -0.924 -1.091 1.00 0.00 C ATOM 172 CE2 PHE A 419 -2.957 -2.551 -1.989 1.00 0.00 C ATOM 173 CZ PHE A 419 -1.902 -2.231 -1.129 1.00 0.00 C ATOM 0 H PHE A 419 -1.866 3.168 -5.217 1.00 0.00 H new ATOM 0 HA PHE A 419 -1.487 1.315 -4.097 1.00 0.00 H new ATOM 0 HB2 PHE A 419 -3.862 1.687 -3.107 1.00 0.00 H new ATOM 0 HB3 PHE A 419 -4.418 0.453 -4.221 1.00 0.00 H new ATOM 0 HD1 PHE A 419 -1.562 1.057 -1.871 1.00 0.00 H new ATOM 0 HD2 PHE A 419 -4.329 -1.802 -3.470 1.00 0.00 H new ATOM 0 HE1 PHE A 419 -0.592 -0.676 -0.425 1.00 0.00 H new ATOM 0 HE2 PHE A 419 -3.342 -3.559 -2.022 1.00 0.00 H new ATOM 0 HZ PHE A 419 -1.471 -2.992 -0.495 1.00 0.00 H new ATOM 183 N ILE A 420 -1.382 -0.919 -5.259 1.00 0.00 N ATOM 184 CA ILE A 420 -1.068 -2.127 -6.098 1.00 0.00 C ATOM 185 C ILE A 420 -0.940 -3.348 -5.175 1.00 0.00 C ATOM 186 O ILE A 420 -1.626 -4.334 -5.369 1.00 0.00 O ATOM 187 CB ILE A 420 0.267 -1.977 -6.879 1.00 0.00 C ATOM 188 CG1 ILE A 420 0.601 -0.504 -7.185 1.00 0.00 C ATOM 189 CG2 ILE A 420 0.161 -2.759 -8.190 1.00 0.00 C ATOM 190 CD1 ILE A 420 1.372 0.091 -6.001 1.00 0.00 C ATOM 0 H ILE A 420 -0.911 -0.909 -4.354 1.00 0.00 H new ATOM 0 HA ILE A 420 -1.876 -2.242 -6.821 1.00 0.00 H new ATOM 0 HB ILE A 420 1.070 -2.370 -6.255 1.00 0.00 H new ATOM 0 HG12 ILE A 420 1.197 -0.435 -8.095 1.00 0.00 H new ATOM 0 HG13 ILE A 420 -0.315 0.061 -7.360 1.00 0.00 H new ATOM 0 HG21 ILE A 420 1.092 -2.662 -8.748 1.00 0.00 H new ATOM 0 HG22 ILE A 420 -0.023 -3.811 -7.972 1.00 0.00 H new ATOM 0 HG23 ILE A 420 -0.662 -2.362 -8.785 1.00 0.00 H new ATOM 0 HD11 ILE A 420 1.612 1.133 -6.210 1.00 0.00 H new ATOM 0 HD12 ILE A 420 0.759 0.033 -5.102 1.00 0.00 H new ATOM 0 HD13 ILE A 420 2.294 -0.470 -5.848 1.00 0.00 H new ATOM 202 N CYS A 421 -0.037 -3.274 -4.190 1.00 0.00 N ATOM 203 CA CYS A 421 0.212 -4.411 -3.222 1.00 0.00 C ATOM 204 C CYS A 421 1.202 -3.939 -2.115 1.00 0.00 C ATOM 205 O CYS A 421 0.942 -2.939 -1.461 1.00 0.00 O ATOM 206 CB CYS A 421 0.745 -5.613 -4.034 1.00 0.00 C ATOM 207 SG CYS A 421 0.619 -7.151 -3.072 1.00 0.00 S ATOM 0 H CYS A 421 0.544 -2.453 -4.021 1.00 0.00 H new ATOM 0 HA CYS A 421 -0.701 -4.720 -2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 421 0.179 -5.711 -4.960 1.00 0.00 H new ATOM 0 HB3 CYS A 421 1.784 -5.437 -4.312 1.00 0.00 H new ATOM 0 HG CYS A 421 1.071 -8.144 -3.779 1.00 0.00 H new ATOM 212 N THR A 422 2.314 -4.630 -1.892 1.00 0.00 N ATOM 213 CA THR A 422 3.307 -4.201 -0.835 1.00 0.00 C ATOM 214 C THR A 422 4.146 -3.036 -1.397 1.00 0.00 C ATOM 215 O THR A 422 4.735 -3.153 -2.466 1.00 0.00 O ATOM 216 CB THR A 422 4.232 -5.372 -0.435 1.00 0.00 C ATOM 217 OG1 THR A 422 3.456 -6.535 -0.156 1.00 0.00 O ATOM 218 CG2 THR A 422 5.027 -4.992 0.817 1.00 0.00 C ATOM 0 H THR A 422 2.574 -5.475 -2.400 1.00 0.00 H new ATOM 0 HA THR A 422 2.768 -3.884 0.057 1.00 0.00 H new ATOM 0 HB THR A 422 4.914 -5.580 -1.260 1.00 0.00 H new ATOM 0 HG1 THR A 422 4.051 -7.273 0.095 1.00 0.00 H new ATOM 0 HG21 THR A 422 5.679 -5.819 1.099 1.00 0.00 H new ATOM 0 HG22 THR A 422 5.630 -4.108 0.611 1.00 0.00 H new ATOM 0 HG23 THR A 422 4.338 -4.779 1.634 1.00 0.00 H new ATOM 226 N ASP A 423 4.166 -1.912 -0.693 1.00 0.00 N ATOM 227 CA ASP A 423 4.926 -0.703 -1.169 1.00 0.00 C ATOM 228 C ASP A 423 5.554 0.065 0.013 1.00 0.00 C ATOM 229 O ASP A 423 6.748 0.327 0.012 1.00 0.00 O ATOM 230 CB ASP A 423 3.964 0.238 -1.920 1.00 0.00 C ATOM 231 CG ASP A 423 3.356 -0.458 -3.151 1.00 0.00 C ATOM 232 OD1 ASP A 423 4.022 -0.504 -4.172 1.00 0.00 O ATOM 233 OD2 ASP A 423 2.229 -0.921 -3.054 1.00 0.00 O ATOM 0 H ASP A 423 3.683 -1.786 0.196 1.00 0.00 H new ATOM 0 HA ASP A 423 5.726 -1.041 -1.828 1.00 0.00 H new ATOM 0 HB2 ASP A 423 3.167 0.559 -1.249 1.00 0.00 H new ATOM 0 HB3 ASP A 423 4.498 1.135 -2.233 1.00 0.00 H new ATOM 238 N ILE A 424 4.751 0.451 1.001 1.00 0.00 N ATOM 239 CA ILE A 424 5.282 1.236 2.183 1.00 0.00 C ATOM 240 C ILE A 424 5.850 0.300 3.279 1.00 0.00 C ATOM 241 O ILE A 424 6.778 0.683 3.979 1.00 0.00 O ATOM 242 CB ILE A 424 4.187 2.169 2.759 1.00 0.00 C ATOM 243 CG1 ILE A 424 2.968 1.370 3.255 1.00 0.00 C ATOM 244 CG2 ILE A 424 3.730 3.151 1.668 1.00 0.00 C ATOM 245 CD1 ILE A 424 2.373 2.056 4.487 1.00 0.00 C ATOM 0 H ILE A 424 3.751 0.254 1.036 1.00 0.00 H new ATOM 0 HA ILE A 424 6.105 1.856 1.827 1.00 0.00 H new ATOM 0 HB ILE A 424 4.613 2.707 3.606 1.00 0.00 H new ATOM 0 HG12 ILE A 424 2.219 1.303 2.466 1.00 0.00 H new ATOM 0 HG13 ILE A 424 3.264 0.350 3.501 1.00 0.00 H new ATOM 0 HG21 ILE A 424 2.960 3.809 2.070 1.00 0.00 H new ATOM 0 HG22 ILE A 424 4.580 3.748 1.336 1.00 0.00 H new ATOM 0 HG23 ILE A 424 3.326 2.594 0.823 1.00 0.00 H new ATOM 0 HD11 ILE A 424 1.510 1.490 4.838 1.00 0.00 H new ATOM 0 HD12 ILE A 424 3.123 2.100 5.277 1.00 0.00 H new ATOM 0 HD13 ILE A 424 2.061 3.067 4.225 1.00 0.00 H new ATOM 257 N ASP A 425 5.323 -0.916 3.413 1.00 0.00 N ATOM 258 CA ASP A 425 5.840 -1.887 4.439 1.00 0.00 C ATOM 259 C ASP A 425 6.470 -3.094 3.704 1.00 0.00 C ATOM 260 O ASP A 425 5.905 -4.185 3.648 1.00 0.00 O ATOM 261 CB ASP A 425 4.687 -2.331 5.370 1.00 0.00 C ATOM 262 CG ASP A 425 4.277 -1.179 6.301 1.00 0.00 C ATOM 263 OD1 ASP A 425 4.961 -0.964 7.290 1.00 0.00 O ATOM 264 OD2 ASP A 425 3.279 -0.540 6.016 1.00 0.00 O ATOM 0 H ASP A 425 4.552 -1.270 2.847 1.00 0.00 H new ATOM 0 HA ASP A 425 6.602 -1.416 5.060 1.00 0.00 H new ATOM 0 HB2 ASP A 425 3.831 -2.648 4.774 1.00 0.00 H new ATOM 0 HB3 ASP A 425 4.999 -3.192 5.961 1.00 0.00 H new