USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 665 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N ASP A 664 25.036 13.078 -7.579 1.00 0.00 N ATOM 123 CA ASP A 664 25.584 12.732 -6.233 1.00 0.00 C ATOM 124 C ASP A 664 25.846 11.226 -6.139 1.00 0.00 C ATOM 125 O ASP A 664 26.933 10.797 -5.803 1.00 0.00 O ATOM 126 CB ASP A 664 24.498 13.150 -5.241 1.00 0.00 C ATOM 127 CG ASP A 664 24.550 14.665 -5.036 1.00 0.00 C ATOM 128 OD1 ASP A 664 25.448 15.120 -4.347 1.00 0.00 O ATOM 129 OD2 ASP A 664 23.690 15.346 -5.572 1.00 0.00 O ATOM 0 HA ASP A 664 26.532 13.232 -6.033 1.00 0.00 H new ATOM 0 HB2 ASP A 664 23.517 12.856 -5.614 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.643 12.638 -4.290 1.00 0.00 H new ATOM 134 N LYS A 665 24.860 10.421 -6.435 1.00 0.00 N ATOM 135 CA LYS A 665 25.055 8.942 -6.365 1.00 0.00 C ATOM 136 C LYS A 665 26.183 8.516 -7.309 1.00 0.00 C ATOM 137 O LYS A 665 26.904 7.574 -7.047 1.00 0.00 O ATOM 138 CB LYS A 665 23.721 8.341 -6.812 1.00 0.00 C ATOM 139 CG LYS A 665 22.856 8.038 -5.584 1.00 0.00 C ATOM 140 CD LYS A 665 22.547 6.539 -5.526 1.00 0.00 C ATOM 141 CE LYS A 665 22.664 6.048 -4.080 1.00 0.00 C ATOM 142 NZ LYS A 665 24.092 5.653 -3.924 1.00 0.00 N ATOM 0 H LYS A 665 23.929 10.723 -6.722 1.00 0.00 H new ATOM 0 HA LYS A 665 25.333 8.608 -5.365 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.201 9.035 -7.473 1.00 0.00 H new ATOM 0 HB3 LYS A 665 23.895 7.428 -7.381 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.375 8.347 -4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 665 21.928 8.609 -5.631 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.543 6.349 -5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 665 23.238 5.990 -6.165 1.00 0.00 H new ATOM 0 HE2 LYS A 665 22.391 6.832 -3.373 1.00 0.00 H new ATOM 0 HE3 LYS A 665 21.998 5.205 -3.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 24.252 5.305 -2.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 24.321 4.901 -4.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 24.701 6.477 -4.101 1.00 0.00 H new ATOM 156 N TRP A 666 26.340 9.209 -8.405 1.00 0.00 N ATOM 157 CA TRP A 666 27.420 8.859 -9.373 1.00 0.00 C ATOM 158 C TRP A 666 28.730 9.552 -8.990 1.00 0.00 C ATOM 159 O TRP A 666 29.790 9.200 -9.470 1.00 0.00 O ATOM 160 CB TRP A 666 26.919 9.382 -10.720 1.00 0.00 C ATOM 161 CG TRP A 666 26.276 8.267 -11.479 1.00 0.00 C ATOM 162 CD1 TRP A 666 24.943 8.082 -11.615 1.00 0.00 C ATOM 163 CD2 TRP A 666 26.917 7.183 -12.205 1.00 0.00 C ATOM 164 NE1 TRP A 666 24.727 6.949 -12.380 1.00 0.00 N ATOM 165 CE2 TRP A 666 25.915 6.361 -12.768 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.260 6.840 -12.426 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.235 5.234 -13.526 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.589 5.707 -13.188 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.577 4.905 -13.737 1.00 0.00 C ATOM 0 H TRP A 666 25.764 10.007 -8.673 1.00 0.00 H new ATOM 0 HA TRP A 666 27.624 7.788 -9.392 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.204 10.190 -10.565 1.00 0.00 H new ATOM 0 HB3 TRP A 666 27.749 9.795 -11.293 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.174 8.714 -11.196 1.00 0.00 H new ATOM 0 HE1 TRP A 666 23.804 6.592 -12.627 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.046 7.451 -12.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.452 4.621 -13.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.626 5.452 -13.352 1.00 0.00 H new ATOM 0 HH2 TRP A 666 27.835 4.034 -14.322 1.00 0.00 H new ATOM 180 N ALA A 667 28.666 10.556 -8.157 1.00 0.00 N ATOM 181 CA ALA A 667 29.913 11.286 -7.783 1.00 0.00 C ATOM 182 C ALA A 667 30.853 10.398 -6.968 1.00 0.00 C ATOM 183 O ALA A 667 32.059 10.470 -7.105 1.00 0.00 O ATOM 184 CB ALA A 667 29.446 12.479 -6.957 1.00 0.00 C ATOM 0 H ALA A 667 27.811 10.901 -7.722 1.00 0.00 H new ATOM 0 HA ALA A 667 30.476 11.593 -8.664 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.310 13.066 -6.645 1.00 0.00 H new ATOM 0 HB2 ALA A 667 28.783 13.101 -7.559 1.00 0.00 H new ATOM 0 HB3 ALA A 667 28.910 12.124 -6.076 1.00 0.00 H new ATOM 190 N SER A 668 30.318 9.568 -6.114 1.00 0.00 N ATOM 191 CA SER A 668 31.196 8.690 -5.289 1.00 0.00 C ATOM 192 C SER A 668 31.944 7.704 -6.186 1.00 0.00 C ATOM 193 O SER A 668 32.956 7.154 -5.801 1.00 0.00 O ATOM 194 CB SER A 668 30.258 7.957 -4.331 1.00 0.00 C ATOM 195 OG SER A 668 29.402 7.101 -5.075 1.00 0.00 O ATOM 0 H SER A 668 29.317 9.460 -5.952 1.00 0.00 H new ATOM 0 HA SER A 668 31.951 9.257 -4.745 1.00 0.00 H new ATOM 0 HB2 SER A 668 30.835 7.377 -3.611 1.00 0.00 H new ATOM 0 HB3 SER A 668 29.668 8.675 -3.761 1.00 0.00 H new ATOM 0 HG SER A 668 28.800 6.628 -4.463 1.00 0.00 H new ATOM 201 N LEU A 669 31.469 7.487 -7.382 1.00 0.00 N ATOM 202 CA LEU A 669 32.166 6.548 -8.299 1.00 0.00 C ATOM 203 C LEU A 669 33.411 7.215 -8.880 1.00 0.00 C ATOM 204 O LEU A 669 34.472 6.628 -8.948 1.00 0.00 O ATOM 205 CB LEU A 669 31.145 6.256 -9.390 1.00 0.00 C ATOM 206 CG LEU A 669 30.219 5.138 -8.915 1.00 0.00 C ATOM 207 CD1 LEU A 669 28.861 5.726 -8.537 1.00 0.00 C ATOM 208 CD2 LEU A 669 30.040 4.110 -10.033 1.00 0.00 C ATOM 0 H LEU A 669 30.628 7.921 -7.762 1.00 0.00 H new ATOM 0 HA LEU A 669 32.503 5.639 -7.801 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.568 7.153 -9.616 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.650 5.962 -10.310 1.00 0.00 H new ATOM 0 HG LEU A 669 30.657 4.651 -8.044 1.00 0.00 H new ATOM 0 HD11 LEU A 669 28.201 4.928 -8.198 1.00 0.00 H new ATOM 0 HD12 LEU A 669 28.990 6.455 -7.737 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.422 6.216 -9.406 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.379 3.313 -9.692 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.604 4.595 -10.906 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.010 3.689 -10.298 1.00 0.00 H new ATOM 220 N TRP A 670 33.293 8.459 -9.275 1.00 0.00 N ATOM 221 CA TRP A 670 34.474 9.186 -9.820 1.00 0.00 C ATOM 222 C TRP A 670 35.568 9.197 -8.753 1.00 0.00 C ATOM 223 O TRP A 670 36.743 9.111 -9.052 1.00 0.00 O ATOM 224 CB TRP A 670 33.975 10.603 -10.111 1.00 0.00 C ATOM 225 CG TRP A 670 34.755 11.186 -11.245 1.00 0.00 C ATOM 226 CD1 TRP A 670 34.304 11.308 -12.513 1.00 0.00 C ATOM 227 CD2 TRP A 670 36.108 11.728 -11.237 1.00 0.00 C ATOM 228 NE1 TRP A 670 35.293 11.890 -13.286 1.00 0.00 N ATOM 229 CE2 TRP A 670 36.424 12.167 -12.544 1.00 0.00 C ATOM 230 CE3 TRP A 670 37.081 11.880 -10.233 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.662 12.737 -12.845 1.00 0.00 C ATOM 232 CZ3 TRP A 670 38.328 12.453 -10.532 1.00 0.00 C ATOM 233 CH2 TRP A 670 38.618 12.880 -11.836 1.00 0.00 C ATOM 0 H TRP A 670 32.429 9.000 -9.242 1.00 0.00 H new ATOM 0 HA TRP A 670 34.888 8.728 -10.718 1.00 0.00 H new ATOM 0 HB2 TRP A 670 32.914 10.582 -10.359 1.00 0.00 H new ATOM 0 HB3 TRP A 670 34.083 11.227 -9.224 1.00 0.00 H new ATOM 0 HD1 TRP A 670 33.330 11.001 -12.866 1.00 0.00 H new ATOM 0 HE1 TRP A 670 35.198 12.090 -14.282 1.00 0.00 H new ATOM 0 HE3 TRP A 670 36.868 11.554 -9.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 37.879 13.065 -13.851 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 39.068 12.565 -9.753 1.00 0.00 H new ATOM 0 HH2 TRP A 670 39.579 13.319 -12.060 1.00 0.00 H new ATOM 244 N ALA A 671 35.185 9.283 -7.504 1.00 0.00 N ATOM 245 CA ALA A 671 36.192 9.277 -6.407 1.00 0.00 C ATOM 246 C ALA A 671 36.769 7.870 -6.265 1.00 0.00 C ATOM 247 O ALA A 671 37.875 7.677 -5.801 1.00 0.00 O ATOM 248 CB ALA A 671 35.418 9.672 -5.148 1.00 0.00 C ATOM 0 H ALA A 671 34.215 9.357 -7.199 1.00 0.00 H new ATOM 0 HA ALA A 671 37.023 9.958 -6.592 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.096 9.689 -4.295 1.00 0.00 H new ATOM 0 HB2 ALA A 671 34.981 10.661 -5.285 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.624 8.947 -4.966 1.00 0.00 H new ATOM 254 N TRP A 672 35.992 6.882 -6.628 1.00 0.00 N ATOM 255 CA TRP A 672 36.438 5.468 -6.484 1.00 0.00 C ATOM 256 C TRP A 672 37.681 5.185 -7.334 1.00 0.00 C ATOM 257 O TRP A 672 38.659 4.660 -6.845 1.00 0.00 O ATOM 258 CB TRP A 672 35.238 4.634 -6.947 1.00 0.00 C ATOM 259 CG TRP A 672 34.701 3.855 -5.791 1.00 0.00 C ATOM 260 CD1 TRP A 672 33.743 4.272 -4.931 1.00 0.00 C ATOM 261 CD2 TRP A 672 35.090 2.532 -5.356 1.00 0.00 C ATOM 262 NE1 TRP A 672 33.525 3.278 -3.992 1.00 0.00 N ATOM 263 CE2 TRP A 672 34.335 2.183 -4.215 1.00 0.00 C ATOM 264 CE3 TRP A 672 36.020 1.616 -5.846 1.00 0.00 C ATOM 265 CZ2 TRP A 672 34.505 0.953 -3.578 1.00 0.00 C ATOM 266 CZ3 TRP A 672 36.199 0.376 -5.213 1.00 0.00 C ATOM 267 CH2 TRP A 672 35.443 0.045 -4.078 1.00 0.00 C ATOM 0 H TRP A 672 35.058 6.998 -7.022 1.00 0.00 H new ATOM 0 HA TRP A 672 36.729 5.231 -5.461 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.463 5.285 -7.353 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.538 3.958 -7.748 1.00 0.00 H new ATOM 0 HD1 TRP A 672 33.233 5.223 -4.971 1.00 0.00 H new ATOM 0 HE1 TRP A 672 32.850 3.346 -3.230 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.607 1.862 -6.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.917 0.705 -2.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 36.922 -0.326 -5.601 1.00 0.00 H new ATOM 0 HH2 TRP A 672 35.585 -0.909 -3.592 1.00 0.00 H new