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= -0.306 USER MOD ----------------------------------------------------------------- ATOM 122 N ASP A 664 25.087 13.223 -6.530 1.00 0.00 N ATOM 123 CA ASP A 664 25.156 12.630 -5.160 1.00 0.00 C ATOM 124 C ASP A 664 25.387 11.116 -5.239 1.00 0.00 C ATOM 125 O ASP A 664 26.079 10.542 -4.421 1.00 0.00 O ATOM 126 CB ASP A 664 23.796 12.932 -4.528 1.00 0.00 C ATOM 127 CG ASP A 664 23.649 14.442 -4.329 1.00 0.00 C ATOM 128 OD1 ASP A 664 24.486 15.014 -3.650 1.00 0.00 O ATOM 129 OD2 ASP A 664 22.703 14.999 -4.861 1.00 0.00 O ATOM 0 HA ASP A 664 25.980 13.043 -4.577 1.00 0.00 H new ATOM 0 HB2 ASP A 664 22.995 12.559 -5.167 1.00 0.00 H new ATOM 0 HB3 ASP A 664 23.706 12.418 -3.571 1.00 0.00 H new ATOM 134 N LYS A 665 24.813 10.468 -6.218 1.00 0.00 N ATOM 135 CA LYS A 665 24.999 8.995 -6.352 1.00 0.00 C ATOM 136 C LYS A 665 26.169 8.681 -7.294 1.00 0.00 C ATOM 137 O LYS A 665 26.841 7.678 -7.152 1.00 0.00 O ATOM 138 CB LYS A 665 23.675 8.486 -6.907 1.00 0.00 C ATOM 139 CG LYS A 665 23.763 8.475 -8.408 1.00 0.00 C ATOM 140 CD LYS A 665 22.380 8.245 -9.012 1.00 0.00 C ATOM 141 CE LYS A 665 22.229 6.772 -9.398 1.00 0.00 C ATOM 142 NZ LYS A 665 21.235 6.765 -10.507 1.00 0.00 N ATOM 0 H LYS A 665 24.223 10.897 -6.931 1.00 0.00 H new ATOM 0 HA LYS A 665 25.246 8.516 -5.405 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.467 7.484 -6.532 1.00 0.00 H new ATOM 0 HB3 LYS A 665 22.855 9.126 -6.580 1.00 0.00 H new ATOM 0 HG2 LYS A 665 24.171 9.421 -8.763 1.00 0.00 H new ATOM 0 HG3 LYS A 665 24.446 7.691 -8.734 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.608 8.525 -8.296 1.00 0.00 H new ATOM 0 HD3 LYS A 665 22.245 8.877 -9.890 1.00 0.00 H new ATOM 0 HE2 LYS A 665 23.181 6.348 -9.718 1.00 0.00 H new ATOM 0 HE3 LYS A 665 21.883 6.176 -8.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 21.078 5.788 -10.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 20.337 7.168 -10.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 21.595 7.335 -11.299 1.00 0.00 H new ATOM 156 N TRP A 666 26.408 9.528 -8.256 1.00 0.00 N ATOM 157 CA TRP A 666 27.523 9.290 -9.218 1.00 0.00 C ATOM 158 C TRP A 666 28.838 9.863 -8.685 1.00 0.00 C ATOM 159 O TRP A 666 29.904 9.543 -9.172 1.00 0.00 O ATOM 160 CB TRP A 666 27.096 10.028 -10.483 1.00 0.00 C ATOM 161 CG TRP A 666 26.399 9.073 -11.392 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.100 9.150 -11.763 1.00 0.00 C ATOM 163 CD2 TRP A 666 26.943 7.894 -12.039 1.00 0.00 C ATOM 164 NE1 TRP A 666 24.817 8.093 -12.610 1.00 0.00 N ATOM 165 CE2 TRP A 666 25.924 7.289 -12.810 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.214 7.301 -12.032 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.160 6.131 -13.551 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.458 6.135 -12.775 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.432 5.551 -13.535 1.00 0.00 C ATOM 0 H TRP A 666 25.875 10.382 -8.419 1.00 0.00 H new ATOM 0 HA TRP A 666 27.698 8.228 -9.389 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.435 10.857 -10.230 1.00 0.00 H new ATOM 0 HB3 TRP A 666 27.966 10.455 -10.981 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.400 9.911 -11.450 1.00 0.00 H new ATOM 0 HE1 TRP A 666 23.904 7.927 -13.034 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.010 7.744 -11.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.366 5.686 -14.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.440 5.685 -12.762 1.00 0.00 H new ATOM 0 HH2 TRP A 666 27.625 4.655 -14.106 1.00 0.00 H new ATOM 180 N ALA A 667 28.772 10.726 -7.712 1.00 0.00 N ATOM 181 CA ALA A 667 30.025 11.334 -7.184 1.00 0.00 C ATOM 182 C ALA A 667 30.886 10.282 -6.486 1.00 0.00 C ATOM 183 O ALA A 667 32.099 10.315 -6.554 1.00 0.00 O ATOM 184 CB ALA A 667 29.566 12.409 -6.200 1.00 0.00 C ATOM 0 H ALA A 667 27.911 11.036 -7.261 1.00 0.00 H new ATOM 0 HA ALA A 667 30.641 11.753 -7.979 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.437 12.903 -5.768 1.00 0.00 H new ATOM 0 HB2 ALA A 667 28.954 13.144 -6.723 1.00 0.00 H new ATOM 0 HB3 ALA A 667 28.979 11.948 -5.405 1.00 0.00 H new ATOM 190 N SER A 668 30.268 9.348 -5.814 1.00 0.00 N ATOM 191 CA SER A 668 31.056 8.296 -5.113 1.00 0.00 C ATOM 192 C SER A 668 31.756 7.396 -6.134 1.00 0.00 C ATOM 193 O SER A 668 32.654 6.648 -5.798 1.00 0.00 O ATOM 194 CB SER A 668 30.037 7.502 -4.296 1.00 0.00 C ATOM 195 OG SER A 668 28.938 7.155 -5.128 1.00 0.00 O ATOM 0 H SER A 668 29.255 9.269 -5.721 1.00 0.00 H new ATOM 0 HA SER A 668 31.834 8.719 -4.477 1.00 0.00 H new ATOM 0 HB2 SER A 668 30.500 6.602 -3.891 1.00 0.00 H new ATOM 0 HB3 SER A 668 29.693 8.093 -3.447 1.00 0.00 H new ATOM 0 HG SER A 668 28.283 6.644 -4.608 1.00 0.00 H new ATOM 201 N LEU A 669 31.359 7.462 -7.378 1.00 0.00 N ATOM 202 CA LEU A 669 32.003 6.617 -8.413 1.00 0.00 C ATOM 203 C LEU A 669 33.252 7.316 -8.950 1.00 0.00 C ATOM 204 O LEU A 669 34.299 6.723 -9.090 1.00 0.00 O ATOM 205 CB LEU A 669 30.945 6.502 -9.509 1.00 0.00 C ATOM 206 CG LEU A 669 29.873 5.450 -9.165 1.00 0.00 C ATOM 207 CD1 LEU A 669 30.151 4.165 -9.946 1.00 0.00 C ATOM 208 CD2 LEU A 669 29.856 5.130 -7.664 1.00 0.00 C ATOM 0 H LEU A 669 30.613 8.069 -7.718 1.00 0.00 H new ATOM 0 HA LEU A 669 32.319 5.645 -8.034 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.468 7.471 -9.657 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.425 6.236 -10.451 1.00 0.00 H new ATOM 0 HG LEU A 669 28.901 5.861 -9.439 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.393 3.420 -9.703 1.00 0.00 H new ATOM 0 HD12 LEU A 669 30.123 4.376 -11.015 1.00 0.00 H new ATOM 0 HD13 LEU A 669 31.135 3.782 -9.677 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.088 4.384 -7.460 1.00 0.00 H new ATOM 0 HD22 LEU A 669 30.829 4.740 -7.364 1.00 0.00 H new ATOM 0 HD23 LEU A 669 29.640 6.038 -7.101 1.00 0.00 H new ATOM 220 N TRP A 670 33.147 8.589 -9.235 1.00 0.00 N ATOM 221 CA TRP A 670 34.331 9.336 -9.743 1.00 0.00 C ATOM 222 C TRP A 670 35.486 9.160 -8.752 1.00 0.00 C ATOM 223 O TRP A 670 36.641 9.114 -9.127 1.00 0.00 O ATOM 224 CB TRP A 670 33.873 10.797 -9.820 1.00 0.00 C ATOM 225 CG TRP A 670 35.045 11.682 -10.094 1.00 0.00 C ATOM 226 CD1 TRP A 670 35.830 12.231 -9.143 1.00 0.00 C ATOM 227 CD2 TRP A 670 35.576 12.129 -11.376 1.00 0.00 C ATOM 228 NE1 TRP A 670 36.812 12.989 -9.756 1.00 0.00 N ATOM 229 CE2 TRP A 670 36.697 12.957 -11.132 1.00 0.00 C ATOM 230 CE3 TRP A 670 35.197 11.900 -12.710 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.418 13.537 -12.177 1.00 0.00 C ATOM 232 CZ3 TRP A 670 35.920 12.481 -13.764 1.00 0.00 C ATOM 233 CH2 TRP A 670 37.028 13.298 -13.497 1.00 0.00 C ATOM 0 H TRP A 670 32.294 9.140 -9.137 1.00 0.00 H new ATOM 0 HA TRP A 670 34.683 8.988 -10.714 1.00 0.00 H new ATOM 0 HB2 TRP A 670 33.127 10.913 -10.606 1.00 0.00 H new ATOM 0 HB3 TRP A 670 33.397 11.088 -8.884 1.00 0.00 H new ATOM 0 HD1 TRP A 670 35.711 12.100 -8.078 1.00 0.00 H new ATOM 0 HE1 TRP A 670 37.532 13.508 -9.253 1.00 0.00 H new ATOM 0 HE3 TRP A 670 34.344 11.273 -12.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 38.271 14.166 -11.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 35.621 12.298 -14.786 1.00 0.00 H new ATOM 0 HH2 TRP A 670 37.580 13.743 -14.312 1.00 0.00 H new ATOM 244 N ALA A 671 35.172 9.048 -7.491 1.00 0.00 N ATOM 245 CA ALA A 671 36.234 8.859 -6.463 1.00 0.00 C ATOM 246 C ALA A 671 36.784 7.431 -6.530 1.00 0.00 C ATOM 247 O ALA A 671 37.862 7.148 -6.051 1.00 0.00 O ATOM 248 CB ALA A 671 35.534 9.095 -5.126 1.00 0.00 C ATOM 0 H ALA A 671 34.220 9.079 -7.126 1.00 0.00 H new ATOM 0 HA ALA A 671 37.077 9.535 -6.610 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.251 8.974 -4.314 1.00 0.00 H new ATOM 0 HB2 ALA A 671 35.126 10.105 -5.102 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.725 8.374 -5.007 1.00 0.00 H new ATOM 254 N TRP A 672 36.018 6.525 -7.078 1.00 0.00 N ATOM 255 CA TRP A 672 36.438 5.095 -7.138 1.00 0.00 C ATOM 256 C TRP A 672 37.776 4.912 -7.861 1.00 0.00 C ATOM 257 O TRP A 672 38.683 4.285 -7.354 1.00 0.00 O ATOM 258 CB TRP A 672 35.303 4.410 -7.907 1.00 0.00 C ATOM 259 CG TRP A 672 35.704 3.031 -8.299 1.00 0.00 C ATOM 260 CD1 TRP A 672 35.613 2.524 -9.542 1.00 0.00 C ATOM 261 CD2 TRP A 672 36.257 1.989 -7.466 1.00 0.00 C ATOM 262 NE1 TRP A 672 36.076 1.219 -9.526 1.00 0.00 N ATOM 263 CE2 TRP A 672 36.487 0.844 -8.260 1.00 0.00 C ATOM 264 CE3 TRP A 672 36.575 1.936 -6.109 1.00 0.00 C ATOM 265 CZ2 TRP A 672 37.019 -0.325 -7.714 1.00 0.00 C ATOM 266 CZ3 TRP A 672 37.112 0.765 -5.548 1.00 0.00 C ATOM 267 CH2 TRP A 672 37.334 -0.365 -6.352 1.00 0.00 C ATOM 0 H TRP A 672 35.106 6.719 -7.492 1.00 0.00 H new ATOM 0 HA TRP A 672 36.596 4.677 -6.144 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.406 4.373 -7.289 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.054 4.990 -8.796 1.00 0.00 H new ATOM 0 HD1 TRP A 672 35.240 3.048 -10.409 1.00 0.00 H new ATOM 0 HE1 TRP A 672 36.110 0.611 -10.344 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.407 2.801 -5.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 37.186 -1.191 -8.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 37.355 0.734 -4.496 1.00 0.00 H new ATOM 0 HH2 TRP A 672 37.748 -1.264 -5.919 1.00 0.00 H new