USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N GLY A 10 3.008 7.584 0.962 1.00 0.00 N ATOM 134 CA GLY A 10 2.970 6.461 1.939 1.00 0.00 C ATOM 135 C GLY A 10 3.857 5.320 1.440 1.00 0.00 C ATOM 136 O GLY A 10 3.384 4.229 1.190 1.00 0.00 O ATOM 0 HA2 GLY A 10 3.314 6.803 2.915 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.946 6.110 2.066 1.00 0.00 H new ATOM 140 N PRO A 11 5.122 5.612 1.316 1.00 0.00 N ATOM 141 CA PRO A 11 6.096 4.598 0.844 1.00 0.00 C ATOM 142 C PRO A 11 6.333 3.545 1.928 1.00 0.00 C ATOM 143 O PRO A 11 6.303 2.359 1.672 1.00 0.00 O ATOM 144 CB PRO A 11 7.362 5.411 0.584 1.00 0.00 C ATOM 145 CG PRO A 11 7.233 6.615 1.461 1.00 0.00 C ATOM 146 CD PRO A 11 5.761 6.901 1.600 1.00 0.00 C ATOM 0 HA PRO A 11 5.759 4.054 -0.038 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.257 4.838 0.829 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.441 5.694 -0.466 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.684 6.432 2.436 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.752 7.468 1.024 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.516 7.256 2.601 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.436 7.671 0.900 1.00 0.00 H new ATOM 154 N SER A 12 6.565 3.971 3.139 1.00 0.00 N ATOM 155 CA SER A 12 6.799 2.992 4.239 1.00 0.00 C ATOM 156 C SER A 12 5.561 2.110 4.424 1.00 0.00 C ATOM 157 O SER A 12 5.634 0.899 4.363 1.00 0.00 O ATOM 158 CB SER A 12 7.043 3.843 5.484 1.00 0.00 C ATOM 159 OG SER A 12 8.425 4.162 5.569 1.00 0.00 O ATOM 0 H SER A 12 6.603 4.952 3.415 1.00 0.00 H new ATOM 0 HA SER A 12 7.638 2.328 4.033 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.449 4.756 5.437 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.727 3.302 6.376 1.00 0.00 H new ATOM 0 HG SER A 12 8.586 4.710 6.366 1.00 0.00 H new ATOM 165 N VAL A 13 4.423 2.709 4.645 1.00 0.00 N ATOM 166 CA VAL A 13 3.183 1.901 4.827 1.00 0.00 C ATOM 167 C VAL A 13 2.999 0.957 3.639 1.00 0.00 C ATOM 168 O VAL A 13 2.568 -0.170 3.787 1.00 0.00 O ATOM 169 CB VAL A 13 2.048 2.922 4.883 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.710 2.206 4.697 1.00 0.00 C ATOM 171 CG2 VAL A 13 2.065 3.626 6.243 1.00 0.00 C ATOM 0 H VAL A 13 4.298 3.719 4.707 1.00 0.00 H new ATOM 0 HA VAL A 13 3.216 1.284 5.725 1.00 0.00 H new ATOM 0 HB VAL A 13 2.180 3.658 4.090 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.101 2.934 4.737 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.698 1.702 3.731 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.577 1.471 5.491 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.256 4.355 6.285 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.932 2.890 7.036 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.019 4.135 6.377 1.00 0.00 H new ATOM 181 N TRP A 14 3.326 1.407 2.457 1.00 0.00 N ATOM 182 CA TRP A 14 3.175 0.536 1.259 1.00 0.00 C ATOM 183 C TRP A 14 4.015 -0.732 1.427 1.00 0.00 C ATOM 184 O TRP A 14 3.527 -1.836 1.288 1.00 0.00 O ATOM 185 CB TRP A 14 3.696 1.374 0.093 1.00 0.00 C ATOM 186 CG TRP A 14 3.816 0.518 -1.126 1.00 0.00 C ATOM 187 CD1 TRP A 14 4.965 0.290 -1.805 1.00 0.00 C ATOM 188 CD2 TRP A 14 2.774 -0.225 -1.823 1.00 0.00 C ATOM 189 NE1 TRP A 14 4.694 -0.545 -2.874 1.00 0.00 N ATOM 190 CE2 TRP A 14 3.358 -0.889 -2.927 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.393 -0.384 -1.606 1.00 0.00 C ATOM 192 CZ2 TRP A 14 2.598 -1.685 -3.786 1.00 0.00 C ATOM 193 CZ3 TRP A 14 0.627 -1.184 -2.469 1.00 0.00 C ATOM 194 CH2 TRP A 14 1.228 -1.832 -3.557 1.00 0.00 C ATOM 0 H TRP A 14 3.691 2.341 2.271 1.00 0.00 H new ATOM 0 HA TRP A 14 2.144 0.219 1.102 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.020 2.207 -0.100 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.666 1.803 0.345 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.934 0.694 -1.553 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.395 -0.867 -3.541 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.920 0.112 -0.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.066 -2.184 -4.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.432 -1.301 -2.293 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.632 -2.444 -4.218 1.00 0.00 H new ATOM 205 N ALA A 15 5.275 -0.583 1.735 1.00 0.00 N ATOM 206 CA ALA A 15 6.143 -1.780 1.917 1.00 0.00 C ATOM 207 C ALA A 15 5.652 -2.598 3.114 1.00 0.00 C ATOM 208 O ALA A 15 5.957 -3.766 3.248 1.00 0.00 O ATOM 209 CB ALA A 15 7.541 -1.223 2.183 1.00 0.00 C ATOM 0 H ALA A 15 5.740 0.315 1.868 1.00 0.00 H new ATOM 0 HA ALA A 15 6.131 -2.439 1.049 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.240 -2.047 2.328 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.861 -0.622 1.332 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.521 -0.602 3.079 1.00 0.00 H new ATOM 215 N TYR A 16 4.893 -1.991 3.984 1.00 0.00 N ATOM 216 CA TYR A 16 4.379 -2.729 5.171 1.00 0.00 C ATOM 217 C TYR A 16 3.234 -3.657 4.758 1.00 0.00 C ATOM 218 O TYR A 16 3.130 -4.776 5.221 1.00 0.00 O ATOM 219 CB TYR A 16 3.874 -1.644 6.123 1.00 0.00 C ATOM 220 CG TYR A 16 3.867 -2.176 7.535 1.00 0.00 C ATOM 221 CD1 TYR A 16 2.944 -3.159 7.909 1.00 0.00 C ATOM 222 CD2 TYR A 16 4.785 -1.685 8.472 1.00 0.00 C ATOM 223 CE1 TYR A 16 2.937 -3.652 9.218 1.00 0.00 C ATOM 224 CE2 TYR A 16 4.779 -2.179 9.782 1.00 0.00 C ATOM 225 CZ TYR A 16 3.854 -3.162 10.156 1.00 0.00 C ATOM 226 OH TYR A 16 3.848 -3.648 11.448 1.00 0.00 O ATOM 0 H TYR A 16 4.606 -1.014 3.924 1.00 0.00 H new ATOM 0 HA TYR A 16 5.143 -3.353 5.634 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.512 -0.763 6.058 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.870 -1.332 5.836 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.236 -3.537 7.186 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.497 -0.926 8.184 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.224 -4.411 9.505 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.488 -1.802 10.504 1.00 0.00 H new ATOM 0 HH TYR A 16 4.549 -3.202 11.968 1.00 0.00 H new ATOM 236 N LEU A 17 2.375 -3.203 3.887 1.00 0.00 N ATOM 237 CA LEU A 17 1.241 -4.058 3.441 1.00 0.00 C ATOM 238 C LEU A 17 1.748 -5.104 2.440 1.00 0.00 C ATOM 239 O LEU A 17 1.219 -6.194 2.340 1.00 0.00 O ATOM 240 CB LEU A 17 0.242 -3.071 2.805 1.00 0.00 C ATOM 241 CG LEU A 17 -0.215 -3.560 1.427 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.951 -4.893 1.575 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.155 -2.526 0.805 1.00 0.00 C ATOM 0 H LEU A 17 2.410 -2.275 3.465 1.00 0.00 H new ATOM 0 HA LEU A 17 0.772 -4.620 4.249 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.623 -2.953 3.458 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.706 -2.089 2.710 1.00 0.00 H new ATOM 0 HG LEU A 17 0.655 -3.695 0.784 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.276 -5.240 0.594 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.282 -5.631 2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.820 -4.759 2.219 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.480 -2.873 -0.176 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.024 -2.391 1.449 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.631 -1.576 0.698 1.00 0.00 H new ATOM 255 N VAL A 18 2.773 -4.778 1.707 1.00 0.00 N ATOM 256 CA VAL A 18 3.321 -5.747 0.716 1.00 0.00 C ATOM 257 C VAL A 18 4.116 -6.837 1.439 1.00 0.00 C ATOM 258 O VAL A 18 4.196 -7.962 0.988 1.00 0.00 O ATOM 259 CB VAL A 18 4.238 -4.918 -0.185 1.00 0.00 C ATOM 260 CG1 VAL A 18 4.922 -5.837 -1.199 1.00 0.00 C ATOM 261 CG2 VAL A 18 3.408 -3.869 -0.928 1.00 0.00 C ATOM 0 H VAL A 18 3.257 -3.881 1.750 1.00 0.00 H new ATOM 0 HA VAL A 18 2.539 -6.247 0.145 1.00 0.00 H new ATOM 0 HB VAL A 18 4.994 -4.421 0.423 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.576 -5.247 -1.842 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.512 -6.586 -0.671 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.166 -6.333 -1.808 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.060 -3.277 -1.571 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.653 -4.367 -1.537 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.919 -3.215 -0.207 1.00 0.00 H new ATOM 271 N ALA A 19 4.699 -6.512 2.560 1.00 0.00 N ATOM 272 CA ALA A 19 5.484 -7.529 3.314 1.00 0.00 C ATOM 273 C ALA A 19 4.536 -8.472 4.059 1.00 0.00 C ATOM 274 O ALA A 19 4.752 -9.666 4.119 1.00 0.00 O ATOM 275 CB ALA A 19 6.329 -6.726 4.303 1.00 0.00 C ATOM 0 H ALA A 19 4.666 -5.586 2.986 1.00 0.00 H new ATOM 0 HA ALA A 19 6.102 -8.145 2.661 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.938 -7.407 4.898 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.978 -6.043 3.756 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.674 -6.155 4.961 1.00 0.00 H new ATOM 281 N LEU A 20 3.485 -7.943 4.625 1.00 0.00 N ATOM 282 CA LEU A 20 2.520 -8.808 5.363 1.00 0.00 C ATOM 283 C LEU A 20 1.797 -9.738 4.387 1.00 0.00 C ATOM 284 O LEU A 20 1.505 -10.876 4.698 1.00 0.00 O ATOM 285 CB LEU A 20 1.533 -7.836 6.010 1.00 0.00 C ATOM 286 CG LEU A 20 1.803 -7.754 7.513 1.00 0.00 C ATOM 287 CD1 LEU A 20 1.854 -6.287 7.944 1.00 0.00 C ATOM 288 CD2 LEU A 20 0.684 -8.468 8.272 1.00 0.00 C ATOM 0 H LEU A 20 3.253 -6.950 4.608 1.00 0.00 H new ATOM 0 HA LEU A 20 3.011 -9.441 6.102 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.631 -6.849 5.559 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.510 -8.168 5.832 1.00 0.00 H new ATOM 0 HG LEU A 20 2.757 -8.232 7.736 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.046 -6.229 9.015 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.651 -5.777 7.404 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.900 -5.809 7.720 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.876 -8.410 9.343 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.270 -7.990 8.048 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.647 -9.514 7.966 1.00 0.00 H new ATOM 300 N VAL A 21 1.502 -9.263 3.206 1.00 0.00 N ATOM 301 CA VAL A 21 0.796 -10.119 2.210 1.00 0.00 C ATOM 302 C VAL A 21 1.777 -11.107 1.571 1.00 0.00 C ATOM 303 O VAL A 21 1.432 -12.230 1.266 1.00 0.00 O ATOM 304 CB VAL A 21 0.257 -9.145 1.163 1.00 0.00 C ATOM 305 CG1 VAL A 21 -0.439 -9.929 0.047 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.747 -8.195 1.819 1.00 0.00 C ATOM 0 H VAL A 21 1.720 -8.318 2.888 1.00 0.00 H new ATOM 0 HA VAL A 21 0.001 -10.711 2.664 1.00 0.00 H new ATOM 0 HB VAL A 21 1.082 -8.570 0.744 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.824 -9.235 -0.700 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.275 -10.607 -0.421 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.264 -10.504 0.467 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.132 -7.500 1.073 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.572 -8.771 2.238 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.253 -7.636 2.614 1.00 0.00 H new ATOM 316 N GLY A 22 3.000 -10.696 1.367 1.00 0.00 N ATOM 317 CA GLY A 22 3.999 -11.611 0.748 1.00 0.00 C ATOM 318 C GLY A 22 4.358 -12.723 1.736 1.00 0.00 C ATOM 319 O GLY A 22 4.981 -13.704 1.382 1.00 0.00 O ATOM 0 H GLY A 22 3.349 -9.767 1.602 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.594 -12.041 -0.168 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.894 -11.054 0.470 1.00 0.00 H new ATOM 323 N ALA A 23 3.972 -12.577 2.973 1.00 0.00 N ATOM 324 CA ALA A 23 4.292 -13.627 3.983 1.00 0.00 C ATOM 325 C ALA A 23 3.303 -14.790 3.875 1.00 0.00 C ATOM 326 O ALA A 23 3.623 -15.921 4.181 1.00 0.00 O ATOM 327 CB ALA A 23 4.153 -12.930 5.336 1.00 0.00 C ATOM 0 H ALA A 23 3.449 -11.777 3.329 1.00 0.00 H new ATOM 0 HA ALA A 23 5.288 -14.046 3.839 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.373 -13.638 6.135 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.852 -12.095 5.389 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.135 -12.559 5.451 1.00 0.00 H new ATOM 333 N ALA A 24 2.101 -14.521 3.441 1.00 0.00 N ATOM 334 CA ALA A 24 1.092 -15.612 3.316 1.00 0.00 C ATOM 335 C ALA A 24 1.263 -16.344 1.981 1.00 0.00 C ATOM 336 O ALA A 24 0.861 -17.481 1.832 1.00 0.00 O ATOM 337 CB ALA A 24 -0.263 -14.907 3.372 1.00 0.00 C ATOM 0 H ALA A 24 1.774 -13.594 3.168 1.00 0.00 H new ATOM 0 HA ALA A 24 1.195 -16.360 4.102 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.061 -15.645 3.286 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.359 -14.378 4.320 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.337 -14.195 2.550 1.00 0.00 H new ATOM 343 N ALA A 25 1.855 -15.702 1.011 1.00 0.00 N ATOM 344 CA ALA A 25 2.049 -16.367 -0.309 1.00 0.00 C ATOM 345 C ALA A 25 3.160 -17.417 -0.215 1.00 0.00 C ATOM 346 O ALA A 25 3.473 -18.092 -1.176 1.00 0.00 O ATOM 347 CB ALA A 25 2.452 -15.242 -1.264 1.00 0.00 C ATOM 0 H ALA A 25 2.212 -14.749 1.075 1.00 0.00 H new ATOM 0 HA ALA A 25 1.151 -16.885 -0.646 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.614 -15.652 -2.261 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.658 -14.496 -1.303 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.371 -14.776 -0.910 1.00 0.00 H new ATOM 353 N VAL A 26 3.758 -17.559 0.936 1.00 0.00 N ATOM 354 CA VAL A 26 4.848 -18.566 1.093 1.00 0.00 C ATOM 355 C VAL A 26 4.302 -19.834 1.755 1.00 0.00 C ATOM 356 O VAL A 26 5.011 -20.804 1.938 1.00 0.00 O ATOM 357 CB VAL A 26 5.882 -17.891 1.992 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.886 -18.935 2.486 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.621 -16.813 1.198 1.00 0.00 C ATOM 0 H VAL A 26 3.540 -17.022 1.775 1.00 0.00 H new ATOM 0 HA VAL A 26 5.276 -18.867 0.137 1.00 0.00 H new ATOM 0 HB VAL A 26 5.379 -17.435 2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.625 -18.454 3.128 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.361 -19.706 3.051 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.388 -19.389 1.632 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.359 -16.331 1.839 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.124 -17.269 0.345 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.908 -16.069 0.843 1.00 0.00 H new ATOM 369 N THR A 27 3.047 -19.836 2.112 1.00 0.00 N ATOM 370 CA THR A 27 2.456 -21.042 2.760 1.00 0.00 C ATOM 371 C THR A 27 1.503 -21.748 1.791 1.00 0.00 C ATOM 372 O THR A 27 1.094 -22.870 2.013 1.00 0.00 O ATOM 373 CB THR A 27 1.690 -20.509 3.972 1.00 0.00 C ATOM 374 OG1 THR A 27 2.303 -19.311 4.427 1.00 0.00 O ATOM 375 CG2 THR A 27 1.709 -21.551 5.090 1.00 0.00 C ATOM 0 H THR A 27 2.405 -19.054 1.983 1.00 0.00 H new ATOM 0 HA THR A 27 3.215 -21.769 3.047 1.00 0.00 H new ATOM 0 HB THR A 27 0.658 -20.305 3.688 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.813 -18.967 5.203 1.00 0.00 H new ATOM 0 HG21 THR A 27 1.163 -21.169 5.953 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.238 -22.469 4.740 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.740 -21.759 5.376 1.00 0.00 H new