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= 0.0283 USER MOD ----------------------------------------------------------------- ATOM 122 N ASP A 664 25.661 13.729 -7.404 1.00 0.00 N ATOM 123 CA ASP A 664 25.952 13.195 -6.041 1.00 0.00 C ATOM 124 C ASP A 664 26.114 11.674 -6.096 1.00 0.00 C ATOM 125 O ASP A 664 27.146 11.138 -5.742 1.00 0.00 O ATOM 126 CB ASP A 664 24.737 13.576 -5.194 1.00 0.00 C ATOM 127 CG ASP A 664 24.747 15.084 -4.935 1.00 0.00 C ATOM 128 OD1 ASP A 664 24.901 15.828 -5.889 1.00 0.00 O ATOM 129 OD2 ASP A 664 24.601 15.468 -3.786 1.00 0.00 O ATOM 0 HA ASP A 664 26.876 13.599 -5.628 1.00 0.00 H new ATOM 0 HB2 ASP A 664 23.819 13.291 -5.707 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.755 13.034 -4.249 1.00 0.00 H new ATOM 134 N LYS A 665 25.102 10.974 -6.538 1.00 0.00 N ATOM 135 CA LYS A 665 25.200 9.487 -6.619 1.00 0.00 C ATOM 136 C LYS A 665 26.344 9.085 -7.553 1.00 0.00 C ATOM 137 O LYS A 665 26.983 8.068 -7.367 1.00 0.00 O ATOM 138 CB LYS A 665 23.855 9.028 -7.188 1.00 0.00 C ATOM 139 CG LYS A 665 22.816 8.968 -6.065 1.00 0.00 C ATOM 140 CD LYS A 665 22.081 7.626 -6.114 1.00 0.00 C ATOM 141 CE LYS A 665 22.939 6.550 -5.445 1.00 0.00 C ATOM 142 NZ LYS A 665 21.975 5.489 -5.040 1.00 0.00 N ATOM 0 H LYS A 665 24.213 11.368 -6.846 1.00 0.00 H new ATOM 0 HA LYS A 665 25.406 9.033 -5.649 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.524 9.715 -7.967 1.00 0.00 H new ATOM 0 HB3 LYS A 665 23.961 8.047 -7.652 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.304 9.091 -5.098 1.00 0.00 H new ATOM 0 HG3 LYS A 665 22.105 9.787 -6.170 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.120 7.707 -5.607 1.00 0.00 H new ATOM 0 HD3 LYS A 665 21.874 7.350 -7.148 1.00 0.00 H new ATOM 0 HE2 LYS A 665 23.690 6.160 -6.132 1.00 0.00 H new ATOM 0 HE3 LYS A 665 23.472 6.950 -4.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 22.488 4.714 -4.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 21.276 5.888 -4.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 21.487 5.123 -5.883 1.00 0.00 H new ATOM 156 N TRP A 666 26.609 9.881 -8.554 1.00 0.00 N ATOM 157 CA TRP A 666 27.713 9.561 -9.505 1.00 0.00 C ATOM 158 C TRP A 666 29.049 10.083 -8.968 1.00 0.00 C ATOM 159 O TRP A 666 30.104 9.701 -9.436 1.00 0.00 O ATOM 160 CB TRP A 666 27.342 10.294 -10.794 1.00 0.00 C ATOM 161 CG TRP A 666 26.643 9.355 -11.721 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.339 9.429 -12.072 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.192 8.205 -12.420 1.00 0.00 C ATOM 164 NE1 TRP A 666 25.053 8.393 -12.944 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.165 7.611 -13.190 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.470 7.628 -12.458 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.401 6.480 -13.972 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.714 6.491 -13.243 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.680 5.917 -13.999 1.00 0.00 C ATOM 0 H TRP A 666 26.105 10.745 -8.755 1.00 0.00 H new ATOM 0 HA TRP A 666 27.828 8.487 -9.655 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.699 11.144 -10.568 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.239 10.690 -11.270 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.637 10.174 -11.728 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.134 8.227 -13.355 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.272 8.062 -11.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.602 6.043 -14.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.702 6.055 -13.266 1.00 0.00 H new ATOM 0 HH2 TRP A 666 27.872 5.041 -14.601 1.00 0.00 H new ATOM 180 N ALA A 667 29.014 10.977 -8.017 1.00 0.00 N ATOM 181 CA ALA A 667 30.291 11.542 -7.490 1.00 0.00 C ATOM 182 C ALA A 667 31.103 10.484 -6.743 1.00 0.00 C ATOM 183 O ALA A 667 32.318 10.468 -6.806 1.00 0.00 O ATOM 184 CB ALA A 667 29.873 12.668 -6.550 1.00 0.00 C ATOM 0 H ALA A 667 28.164 11.339 -7.585 1.00 0.00 H new ATOM 0 HA ALA A 667 30.933 11.898 -8.296 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.761 13.133 -6.122 1.00 0.00 H new ATOM 0 HB2 ALA A 667 29.305 13.414 -7.106 1.00 0.00 H new ATOM 0 HB3 ALA A 667 29.254 12.263 -5.749 1.00 0.00 H new ATOM 190 N SER A 668 30.452 9.605 -6.030 1.00 0.00 N ATOM 191 CA SER A 668 31.208 8.561 -5.278 1.00 0.00 C ATOM 192 C SER A 668 31.926 7.627 -6.251 1.00 0.00 C ATOM 193 O SER A 668 32.842 6.921 -5.878 1.00 0.00 O ATOM 194 CB SER A 668 30.160 7.806 -4.462 1.00 0.00 C ATOM 195 OG SER A 668 29.064 7.467 -5.301 1.00 0.00 O ATOM 0 H SER A 668 29.437 9.564 -5.935 1.00 0.00 H new ATOM 0 HA SER A 668 31.975 8.992 -4.634 1.00 0.00 H new ATOM 0 HB2 SER A 668 30.597 6.904 -4.034 1.00 0.00 H new ATOM 0 HB3 SER A 668 29.819 8.421 -3.630 1.00 0.00 H new ATOM 0 HG SER A 668 28.391 6.981 -4.780 1.00 0.00 H new ATOM 201 N LEU A 669 31.536 7.624 -7.498 1.00 0.00 N ATOM 202 CA LEU A 669 32.212 6.746 -8.487 1.00 0.00 C ATOM 203 C LEU A 669 33.529 7.380 -8.928 1.00 0.00 C ATOM 204 O LEU A 669 34.552 6.728 -9.009 1.00 0.00 O ATOM 205 CB LEU A 669 31.232 6.656 -9.646 1.00 0.00 C ATOM 206 CG LEU A 669 30.197 5.576 -9.335 1.00 0.00 C ATOM 207 CD1 LEU A 669 28.872 6.235 -8.962 1.00 0.00 C ATOM 208 CD2 LEU A 669 30.000 4.685 -10.563 1.00 0.00 C ATOM 0 H LEU A 669 30.777 8.194 -7.871 1.00 0.00 H new ATOM 0 HA LEU A 669 32.458 5.762 -8.087 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.740 7.617 -9.799 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.760 6.417 -10.569 1.00 0.00 H new ATOM 0 HG LEU A 669 30.547 4.967 -8.501 1.00 0.00 H new ATOM 0 HD11 LEU A 669 28.133 5.465 -8.740 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.014 6.866 -8.085 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.522 6.845 -9.795 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.261 3.915 -10.339 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.651 5.290 -11.400 1.00 0.00 H new ATOM 0 HD23 LEU A 669 30.947 4.214 -10.826 1.00 0.00 H new ATOM 220 N TRP A 670 33.521 8.667 -9.182 1.00 0.00 N ATOM 221 CA TRP A 670 34.783 9.355 -9.574 1.00 0.00 C ATOM 222 C TRP A 670 35.794 9.151 -8.449 1.00 0.00 C ATOM 223 O TRP A 670 36.976 8.989 -8.680 1.00 0.00 O ATOM 224 CB TRP A 670 34.417 10.833 -9.724 1.00 0.00 C ATOM 225 CG TRP A 670 35.325 11.472 -10.725 1.00 0.00 C ATOM 226 CD1 TRP A 670 34.959 11.861 -11.967 1.00 0.00 C ATOM 227 CD2 TRP A 670 36.738 11.801 -10.592 1.00 0.00 C ATOM 228 NE1 TRP A 670 36.058 12.409 -12.606 1.00 0.00 N ATOM 229 CE2 TRP A 670 37.178 12.394 -11.798 1.00 0.00 C ATOM 230 CE3 TRP A 670 37.671 11.644 -9.550 1.00 0.00 C ATOM 231 CZ2 TRP A 670 38.497 12.817 -11.967 1.00 0.00 C ATOM 232 CZ3 TRP A 670 38.999 12.069 -9.717 1.00 0.00 C ATOM 233 CH2 TRP A 670 39.412 12.653 -10.923 1.00 0.00 C ATOM 0 H TRP A 670 32.696 9.265 -9.134 1.00 0.00 H new ATOM 0 HA TRP A 670 35.217 8.975 -10.499 1.00 0.00 H new ATOM 0 HB2 TRP A 670 33.379 10.931 -10.043 1.00 0.00 H new ATOM 0 HB3 TRP A 670 34.504 11.340 -8.763 1.00 0.00 H new ATOM 0 HD1 TRP A 670 33.971 11.761 -12.391 1.00 0.00 H new ATOM 0 HE1 TRP A 670 36.043 12.778 -13.557 1.00 0.00 H new ATOM 0 HE3 TRP A 670 37.364 11.194 -8.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 38.809 13.268 -12.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 39.707 11.945 -8.911 1.00 0.00 H new ATOM 0 HH2 TRP A 670 40.435 12.976 -11.045 1.00 0.00 H new ATOM 244 N ALA A 671 35.324 9.128 -7.227 1.00 0.00 N ATOM 245 CA ALA A 671 36.239 8.900 -6.076 1.00 0.00 C ATOM 246 C ALA A 671 36.682 7.439 -6.088 1.00 0.00 C ATOM 247 O ALA A 671 37.739 7.087 -5.605 1.00 0.00 O ATOM 248 CB ALA A 671 35.406 9.205 -4.830 1.00 0.00 C ATOM 0 H ALA A 671 34.343 9.258 -6.980 1.00 0.00 H new ATOM 0 HA ALA A 671 37.134 9.522 -6.110 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.017 9.058 -3.939 1.00 0.00 H new ATOM 0 HB2 ALA A 671 35.061 10.238 -4.867 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.546 8.536 -4.795 1.00 0.00 H new ATOM 254 N TRP A 672 35.842 6.584 -6.615 1.00 0.00 N ATOM 255 CA TRP A 672 36.148 5.128 -6.644 1.00 0.00 C ATOM 256 C TRP A 672 37.407 4.850 -7.472 1.00 0.00 C ATOM 257 O TRP A 672 38.328 4.208 -7.012 1.00 0.00 O ATOM 258 CB TRP A 672 34.905 4.483 -7.276 1.00 0.00 C ATOM 259 CG TRP A 672 34.234 3.601 -6.274 1.00 0.00 C ATOM 260 CD1 TRP A 672 33.096 3.889 -5.599 1.00 0.00 C ATOM 261 CD2 TRP A 672 34.653 2.295 -5.829 1.00 0.00 C ATOM 262 NE1 TRP A 672 32.798 2.828 -4.760 1.00 0.00 N ATOM 263 CE2 TRP A 672 33.735 1.818 -4.868 1.00 0.00 C ATOM 264 CE3 TRP A 672 35.739 1.493 -6.170 1.00 0.00 C ATOM 265 CZ2 TRP A 672 33.898 0.571 -4.263 1.00 0.00 C ATOM 266 CZ3 TRP A 672 35.915 0.237 -5.569 1.00 0.00 C ATOM 267 CH2 TRP A 672 34.994 -0.224 -4.613 1.00 0.00 C ATOM 0 H TRP A 672 34.947 6.840 -7.031 1.00 0.00 H new ATOM 0 HA TRP A 672 36.353 4.726 -5.652 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.215 5.255 -7.616 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.190 3.902 -8.153 1.00 0.00 H new ATOM 0 HD1 TRP A 672 32.517 4.795 -5.698 1.00 0.00 H new ATOM 0 HE1 TRP A 672 31.989 2.796 -4.140 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.452 1.840 -6.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.184 0.223 -3.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 36.761 -0.377 -5.842 1.00 0.00 H new ATOM 0 HH2 TRP A 672 35.132 -1.190 -4.150 1.00 0.00 H new