USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 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+ -166:sc= -1.5 (180deg=-2.15) USER MOD Single : A 668 SER OG : rot 180:sc= -0.869 USER MOD ----------------------------------------------------------------- ATOM 122 N ASP A 664 25.571 13.665 -6.844 1.00 0.00 N ATOM 123 CA ASP A 664 25.882 13.097 -5.499 1.00 0.00 C ATOM 124 C ASP A 664 26.070 11.581 -5.599 1.00 0.00 C ATOM 125 O ASP A 664 27.119 11.053 -5.283 1.00 0.00 O ATOM 126 CB ASP A 664 24.667 13.432 -4.633 1.00 0.00 C ATOM 127 CG ASP A 664 25.132 13.789 -3.219 1.00 0.00 C ATOM 128 OD1 ASP A 664 25.952 13.061 -2.685 1.00 0.00 O ATOM 129 OD2 ASP A 664 24.659 14.785 -2.695 1.00 0.00 O ATOM 0 HA ASP A 664 26.802 13.505 -5.081 1.00 0.00 H new ATOM 0 HB2 ASP A 664 24.116 14.266 -5.068 1.00 0.00 H new ATOM 0 HB3 ASP A 664 23.985 12.582 -4.600 1.00 0.00 H new ATOM 134 N LYS A 665 25.059 10.876 -6.035 1.00 0.00 N ATOM 135 CA LYS A 665 25.177 9.392 -6.156 1.00 0.00 C ATOM 136 C LYS A 665 26.306 9.033 -7.128 1.00 0.00 C ATOM 137 O LYS A 665 26.981 8.035 -6.969 1.00 0.00 O ATOM 138 CB LYS A 665 23.826 8.928 -6.701 1.00 0.00 C ATOM 139 CG LYS A 665 22.791 8.944 -5.574 1.00 0.00 C ATOM 140 CD LYS A 665 21.796 7.801 -5.776 1.00 0.00 C ATOM 141 CE LYS A 665 22.251 6.577 -4.977 1.00 0.00 C ATOM 142 NZ LYS A 665 23.511 6.133 -5.635 1.00 0.00 N ATOM 0 H LYS A 665 24.157 11.263 -6.312 1.00 0.00 H new ATOM 0 HA LYS A 665 25.413 8.915 -5.205 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.506 9.580 -7.513 1.00 0.00 H new ATOM 0 HB3 LYS A 665 23.914 7.923 -7.115 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.287 8.841 -4.609 1.00 0.00 H new ATOM 0 HG3 LYS A 665 22.266 9.899 -5.562 1.00 0.00 H new ATOM 0 HD2 LYS A 665 20.802 8.110 -5.453 1.00 0.00 H new ATOM 0 HD3 LYS A 665 21.724 7.551 -6.834 1.00 0.00 H new ATOM 0 HE2 LYS A 665 22.420 6.830 -3.930 1.00 0.00 H new ATOM 0 HE3 LYS A 665 21.497 5.790 -4.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 23.756 5.177 -5.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 23.378 6.121 -6.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 24.280 6.791 -5.393 1.00 0.00 H new ATOM 156 N TRP A 666 26.517 9.845 -8.129 1.00 0.00 N ATOM 157 CA TRP A 666 27.602 9.562 -9.113 1.00 0.00 C ATOM 158 C TRP A 666 28.947 10.076 -8.593 1.00 0.00 C ATOM 159 O TRP A 666 29.994 9.689 -9.074 1.00 0.00 O ATOM 160 CB TRP A 666 27.197 10.330 -10.370 1.00 0.00 C ATOM 161 CG TRP A 666 26.470 9.414 -11.296 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.199 9.584 -11.724 1.00 0.00 C ATOM 163 CD2 TRP A 666 26.950 8.189 -11.909 1.00 0.00 C ATOM 164 NE1 TRP A 666 24.871 8.537 -12.569 1.00 0.00 N ATOM 165 CE2 TRP A 666 25.919 7.650 -12.713 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.171 7.502 -11.843 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.097 6.467 -13.431 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.356 6.309 -12.563 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.320 5.793 -13.356 1.00 0.00 C ATOM 0 H TRP A 666 25.983 10.695 -8.308 1.00 0.00 H new ATOM 0 HA TRP A 666 27.720 8.494 -9.296 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.563 11.176 -10.105 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.081 10.737 -10.862 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.547 10.401 -11.452 1.00 0.00 H new ATOM 0 HE1 TRP A 666 23.966 8.434 -13.029 1.00 0.00 H new ATOM 0 HE3 TRP A 666 28.974 7.892 -11.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.296 6.075 -14.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.300 5.787 -12.505 1.00 0.00 H new ATOM 0 HH2 TRP A 666 27.467 4.876 -13.908 1.00 0.00 H new ATOM 180 N ALA A 667 28.928 10.965 -7.638 1.00 0.00 N ATOM 181 CA ALA A 667 30.215 11.519 -7.123 1.00 0.00 C ATOM 182 C ALA A 667 31.038 10.436 -6.424 1.00 0.00 C ATOM 183 O ALA A 667 32.249 10.414 -6.512 1.00 0.00 O ATOM 184 CB ALA A 667 29.817 12.618 -6.143 1.00 0.00 C ATOM 0 H ALA A 667 28.085 11.330 -7.194 1.00 0.00 H new ATOM 0 HA ALA A 667 30.840 11.902 -7.929 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.714 13.073 -5.722 1.00 0.00 H new ATOM 0 HB2 ALA A 667 29.235 13.378 -6.665 1.00 0.00 H new ATOM 0 HB3 ALA A 667 29.217 12.190 -5.340 1.00 0.00 H new ATOM 190 N SER A 668 30.391 9.539 -5.730 1.00 0.00 N ATOM 191 CA SER A 668 31.144 8.463 -5.026 1.00 0.00 C ATOM 192 C SER A 668 31.783 7.516 -6.043 1.00 0.00 C ATOM 193 O SER A 668 32.656 6.738 -5.713 1.00 0.00 O ATOM 194 CB SER A 668 30.106 7.730 -4.178 1.00 0.00 C ATOM 195 OG SER A 668 29.049 7.279 -5.016 1.00 0.00 O ATOM 0 H SER A 668 29.377 9.505 -5.621 1.00 0.00 H new ATOM 0 HA SER A 668 31.952 8.860 -4.412 1.00 0.00 H new ATOM 0 HB2 SER A 668 30.567 6.884 -3.668 1.00 0.00 H new ATOM 0 HB3 SER A 668 29.716 8.393 -3.406 1.00 0.00 H new ATOM 0 HG SER A 668 28.382 6.807 -4.475 1.00 0.00 H new ATOM 201 N LEU A 669 31.361 7.576 -7.280 1.00 0.00 N ATOM 202 CA LEU A 669 31.946 6.686 -8.312 1.00 0.00 C ATOM 203 C LEU A 669 33.203 7.328 -8.897 1.00 0.00 C ATOM 204 O LEU A 669 34.225 6.695 -9.051 1.00 0.00 O ATOM 205 CB LEU A 669 30.853 6.582 -9.375 1.00 0.00 C ATOM 206 CG LEU A 669 29.752 5.582 -8.971 1.00 0.00 C ATOM 207 CD1 LEU A 669 29.935 4.279 -9.751 1.00 0.00 C ATOM 208 CD2 LEU A 669 29.791 5.273 -7.467 1.00 0.00 C ATOM 0 H LEU A 669 30.633 8.207 -7.615 1.00 0.00 H new ATOM 0 HA LEU A 669 32.240 5.712 -7.921 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.409 7.564 -9.537 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.296 6.272 -10.322 1.00 0.00 H new ATOM 0 HG LEU A 669 28.788 6.035 -9.203 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.156 3.572 -9.465 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.867 4.482 -10.820 1.00 0.00 H new ATOM 0 HD13 LEU A 669 30.913 3.854 -9.524 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.000 4.565 -7.220 1.00 0.00 H new ATOM 0 HD22 LEU A 669 30.758 4.841 -7.209 1.00 0.00 H new ATOM 0 HD23 LEU A 669 29.642 6.194 -6.902 1.00 0.00 H new ATOM 220 N TRP A 670 33.135 8.596 -9.210 1.00 0.00 N ATOM 221 CA TRP A 670 34.331 9.289 -9.767 1.00 0.00 C ATOM 222 C TRP A 670 35.508 9.092 -8.806 1.00 0.00 C ATOM 223 O TRP A 670 36.651 9.003 -9.214 1.00 0.00 O ATOM 224 CB TRP A 670 33.925 10.763 -9.865 1.00 0.00 C ATOM 225 CG TRP A 670 35.122 11.598 -10.186 1.00 0.00 C ATOM 226 CD1 TRP A 670 35.983 12.092 -9.270 1.00 0.00 C ATOM 227 CD2 TRP A 670 35.603 12.045 -11.486 1.00 0.00 C ATOM 228 NE1 TRP A 670 36.965 12.816 -9.923 1.00 0.00 N ATOM 229 CE2 TRP A 670 36.775 12.816 -11.292 1.00 0.00 C ATOM 230 CE3 TRP A 670 35.144 11.859 -12.802 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.465 13.382 -12.364 1.00 0.00 C ATOM 232 CZ3 TRP A 670 35.837 12.428 -13.885 1.00 0.00 C ATOM 233 CH2 TRP A 670 36.995 13.187 -13.666 1.00 0.00 C ATOM 0 H TRP A 670 32.305 9.179 -9.104 1.00 0.00 H new ATOM 0 HA TRP A 670 34.642 8.907 -10.739 1.00 0.00 H new ATOM 0 HB2 TRP A 670 33.165 10.890 -10.636 1.00 0.00 H new ATOM 0 HB3 TRP A 670 33.483 11.091 -8.924 1.00 0.00 H new ATOM 0 HD1 TRP A 670 35.916 11.946 -8.202 1.00 0.00 H new ATOM 0 HE1 TRP A 670 37.735 13.291 -9.452 1.00 0.00 H new ATOM 0 HE3 TRP A 670 34.253 11.275 -12.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 38.356 13.967 -12.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 35.475 12.279 -14.892 1.00 0.00 H new ATOM 0 HH2 TRP A 670 37.523 13.621 -14.502 1.00 0.00 H new ATOM 244 N ALA A 671 35.228 9.013 -7.534 1.00 0.00 N ATOM 245 CA ALA A 671 36.315 8.808 -6.535 1.00 0.00 C ATOM 246 C ALA A 671 36.816 7.362 -6.588 1.00 0.00 C ATOM 247 O ALA A 671 37.894 7.050 -6.127 1.00 0.00 O ATOM 248 CB ALA A 671 35.667 9.096 -5.183 1.00 0.00 C ATOM 0 H ALA A 671 34.289 9.082 -7.142 1.00 0.00 H new ATOM 0 HA ALA A 671 37.175 9.451 -6.723 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.405 8.967 -4.391 1.00 0.00 H new ATOM 0 HB2 ALA A 671 35.295 10.120 -5.169 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.838 8.407 -5.023 1.00 0.00 H new ATOM 254 N TRP A 672 36.008 6.473 -7.104 1.00 0.00 N ATOM 255 CA TRP A 672 36.377 5.029 -7.147 1.00 0.00 C ATOM 256 C TRP A 672 37.692 4.789 -7.896 1.00 0.00 C ATOM 257 O TRP A 672 38.586 4.134 -7.400 1.00 0.00 O ATOM 258 CB TRP A 672 35.202 4.372 -7.880 1.00 0.00 C ATOM 259 CG TRP A 672 35.536 2.969 -8.245 1.00 0.00 C ATOM 260 CD1 TRP A 672 35.392 2.438 -9.473 1.00 0.00 C ATOM 261 CD2 TRP A 672 36.061 1.922 -7.399 1.00 0.00 C ATOM 262 NE1 TRP A 672 35.801 1.114 -9.436 1.00 0.00 N ATOM 263 CE2 TRP A 672 36.223 0.751 -8.171 1.00 0.00 C ATOM 264 CE3 TRP A 672 36.407 1.887 -6.048 1.00 0.00 C ATOM 265 CZ2 TRP A 672 36.717 -0.428 -7.610 1.00 0.00 C ATOM 266 CZ3 TRP A 672 36.906 0.706 -5.473 1.00 0.00 C ATOM 267 CH2 TRP A 672 37.059 -0.450 -6.253 1.00 0.00 C ATOM 0 H TRP A 672 35.095 6.691 -7.503 1.00 0.00 H new ATOM 0 HA TRP A 672 36.543 4.622 -6.150 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.315 4.388 -7.246 1.00 0.00 H new ATOM 0 HB3 TRP A 672 34.962 4.941 -8.778 1.00 0.00 H new ATOM 0 HD1 TRP A 672 35.019 2.957 -10.343 1.00 0.00 H new ATOM 0 HE1 TRP A 672 35.792 0.487 -10.241 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.291 2.772 -5.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 36.834 -1.314 -8.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 37.173 0.688 -4.427 1.00 0.00 H new ATOM 0 HH2 TRP A 672 37.440 -1.356 -5.807 1.00 0.00 H new