USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 12 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 344 GLN : amide:sc= -0.739 X(o=-0.74,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.232 4.747 -4.407 1.00 99.99 N ATOM 2 CA ASP A 330 2.568 4.582 -5.028 1.00 99.99 C ATOM 3 C ASP A 330 3.662 3.870 -4.195 1.00 99.99 C ATOM 4 O ASP A 330 4.482 3.143 -4.751 1.00 99.99 O ATOM 5 CB ASP A 330 3.078 5.936 -5.547 1.00 99.99 C ATOM 6 CG ASP A 330 3.422 6.978 -4.472 1.00 99.99 C ATOM 7 OD1 ASP A 330 2.835 6.906 -3.365 1.00 99.99 O ATOM 8 OD2 ASP A 330 4.288 7.820 -4.773 1.00 99.99 O ATOM 0 HA ASP A 330 2.388 3.881 -5.843 1.00 99.99 H new ATOM 0 HB2 ASP A 330 3.967 5.760 -6.153 1.00 99.99 H new ATOM 0 HB3 ASP A 330 2.321 6.359 -6.207 1.00 99.99 H new ATOM 12 N ASP A 331 3.618 4.040 -2.870 1.00 99.99 N ATOM 13 CA ASP A 331 4.586 3.432 -1.924 1.00 99.99 C ATOM 14 C ASP A 331 4.668 1.890 -1.972 1.00 99.99 C ATOM 15 O ASP A 331 5.657 1.306 -1.544 1.00 99.99 O ATOM 16 CB ASP A 331 4.348 3.921 -0.481 1.00 99.99 C ATOM 17 CG ASP A 331 3.030 3.492 0.182 1.00 99.99 C ATOM 18 OD1 ASP A 331 2.031 3.347 -0.555 1.00 99.99 O ATOM 19 OD2 ASP A 331 3.042 3.328 1.420 1.00 99.99 O ATOM 0 H ASP A 331 2.906 4.607 -2.410 1.00 99.99 H new ATOM 0 HA ASP A 331 5.559 3.782 -2.269 1.00 99.99 H new ATOM 0 HB2 ASP A 331 5.172 3.568 0.139 1.00 99.99 H new ATOM 0 HB3 ASP A 331 4.392 5.010 -0.479 1.00 99.99 H new ATOM 21 N GLU A 332 3.556 1.262 -2.352 1.00 99.99 N ATOM 22 CA GLU A 332 3.475 -0.192 -2.561 1.00 99.99 C ATOM 23 C GLU A 332 3.072 -0.469 -4.021 1.00 99.99 C ATOM 24 O GLU A 332 1.906 -0.345 -4.396 1.00 99.99 O ATOM 25 CB GLU A 332 2.474 -0.752 -1.545 1.00 99.99 C ATOM 26 CG GLU A 332 2.532 -2.271 -1.364 1.00 99.99 C ATOM 27 CD GLU A 332 1.951 -3.030 -2.556 1.00 99.99 C ATOM 28 OE1 GLU A 332 0.708 -3.161 -2.608 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.773 -3.440 -3.404 1.00 99.99 O ATOM 0 H GLU A 332 2.676 1.748 -2.526 1.00 99.99 H new ATOM 0 HA GLU A 332 4.434 -0.686 -2.401 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.652 -0.277 -0.580 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.467 -0.475 -1.856 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.568 -2.576 -1.215 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.986 -2.546 -0.462 1.00 99.99 H new ATOM 31 N ALA A 333 4.038 -0.993 -4.770 1.00 99.99 N ATOM 32 CA ALA A 333 3.964 -1.184 -6.234 1.00 99.99 C ATOM 33 C ALA A 333 2.727 -1.890 -6.827 1.00 99.99 C ATOM 34 O ALA A 333 2.104 -1.331 -7.728 1.00 99.99 O ATOM 35 CB ALA A 333 5.234 -1.904 -6.700 1.00 99.99 C ATOM 0 H ALA A 333 4.923 -1.309 -4.374 1.00 99.99 H new ATOM 0 HA ALA A 333 3.866 -0.169 -6.618 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.193 -2.052 -7.779 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.107 -1.301 -6.449 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.306 -2.872 -6.204 1.00 99.99 H new ATOM 121 N GLN A 344 0.598 -1.697 3.276 1.00 99.99 N ATOM 122 CA GLN A 344 1.418 -1.015 4.295 1.00 99.99 C ATOM 123 C GLN A 344 2.512 -1.896 4.918 1.00 99.99 C ATOM 124 O GLN A 344 3.673 -1.489 4.942 1.00 99.99 O ATOM 125 CB GLN A 344 0.521 -0.372 5.360 1.00 99.99 C ATOM 126 CG GLN A 344 -0.329 0.762 4.770 1.00 99.99 C ATOM 127 CD GLN A 344 0.511 1.950 4.283 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.658 2.962 4.949 1.00 99.99 O ATOM 129 NE2 GLN A 344 1.068 1.853 3.094 1.00 99.99 N ATOM 0 HA GLN A 344 1.965 -0.229 3.774 1.00 99.99 H new ATOM 0 HB2 GLN A 344 -0.132 -1.130 5.793 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.138 0.018 6.170 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.916 0.373 3.938 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -1.036 1.109 5.524 1.00 99.99 H new ATOM 0 HE21 GLN A 344 0.943 1.006 2.540 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.624 2.625 2.727 1.00 99.99 H new ATOM 133 N VAL A 345 2.175 -3.146 5.232 1.00 99.99 N ATOM 134 CA VAL A 345 3.159 -4.135 5.725 1.00 99.99 C ATOM 135 C VAL A 345 4.241 -4.516 4.698 1.00 99.99 C ATOM 136 O VAL A 345 5.424 -4.505 5.025 1.00 99.99 O ATOM 137 CB VAL A 345 2.527 -5.385 6.376 1.00 99.99 C ATOM 138 CG1 VAL A 345 1.771 -5.002 7.653 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.623 -6.198 5.441 1.00 99.99 C ATOM 0 H VAL A 345 1.225 -3.509 5.156 1.00 99.99 H new ATOM 0 HA VAL A 345 3.672 -3.599 6.524 1.00 99.99 H new ATOM 0 HB VAL A 345 3.362 -6.041 6.621 1.00 99.99 H new ATOM 0 HG11 VAL A 345 1.332 -5.895 8.098 1.00 99.99 H new ATOM 0 HG12 VAL A 345 2.462 -4.545 8.362 1.00 99.99 H new ATOM 0 HG13 VAL A 345 0.980 -4.293 7.409 1.00 99.99 H new ATOM 0 HG21 VAL A 345 1.222 -7.057 5.979 1.00 99.99 H new ATOM 0 HG22 VAL A 345 0.802 -5.571 5.093 1.00 99.99 H new ATOM 0 HG23 VAL A 345 2.202 -6.544 4.585 1.00 99.99 H new ATOM 141 N ALA A 346 3.838 -4.650 3.430 1.00 99.99 N ATOM 142 CA ALA A 346 4.752 -4.997 2.320 1.00 99.99 C ATOM 143 C ALA A 346 5.913 -4.006 2.059 1.00 99.99 C ATOM 144 O ALA A 346 6.944 -4.456 1.558 1.00 99.99 O ATOM 145 CB ALA A 346 3.953 -5.289 1.041 1.00 99.99 C ATOM 0 H ALA A 346 2.869 -4.522 3.137 1.00 99.99 H new ATOM 0 HA ALA A 346 5.265 -5.900 2.651 1.00 99.99 H new ATOM 0 HB1 ALA A 346 4.639 -5.543 0.233 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.276 -6.125 1.218 1.00 99.99 H new ATOM 0 HB3 ALA A 346 3.376 -4.407 0.763 1.00 99.99 H new ATOM 147 N PRO A 347 5.733 -2.687 2.257 1.00 99.99 N ATOM 148 CA PRO A 347 6.884 -1.770 2.373 1.00 99.99 C ATOM 149 C PRO A 347 7.406 -1.579 3.810 1.00 99.99 C ATOM 150 O PRO A 347 8.605 -1.403 3.997 1.00 99.99 O ATOM 151 CB PRO A 347 6.419 -0.456 1.739 1.00 99.99 C ATOM 152 CG PRO A 347 4.915 -0.447 2.001 1.00 99.99 C ATOM 153 CD PRO A 347 4.525 -1.922 1.884 1.00 99.99 C ATOM 0 HA PRO A 347 7.750 -2.190 1.861 1.00 99.99 H new ATOM 0 HB2 PRO A 347 6.911 0.405 2.193 1.00 99.99 H new ATOM 0 HB3 PRO A 347 6.641 -0.424 0.672 1.00 99.99 H new ATOM 0 HG2 PRO A 347 4.682 -0.047 2.988 1.00 99.99 H new ATOM 0 HG3 PRO A 347 4.384 0.168 1.274 1.00 99.99 H new ATOM 0 HD2 PRO A 347 3.692 -2.160 2.545 1.00 99.99 H new ATOM 0 HD3 PRO A 347 4.207 -2.163 0.870 1.00 99.99 H new ATOM 154 N ALA A 348 6.505 -1.558 4.793 1.00 99.99 N ATOM 155 CA ALA A 348 6.861 -1.403 6.223 1.00 99.99 C ATOM 156 C ALA A 348 6.376 -2.555 7.127 1.00 99.99 C ATOM 157 O ALA A 348 7.252 -3.337 7.553 1.00 99.99 O ATOM 158 CB ALA A 348 6.365 -0.041 6.723 1.00 99.99 C ATOM 159 OXT ALA A 348 5.167 -2.581 7.461 1.00 99.99 O ATOM 0 H ALA A 348 5.502 -1.648 4.630 1.00 99.99 H new ATOM 0 HA ALA A 348 7.948 -1.449 6.289 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.625 0.077 7.775 1.00 99.99 H new ATOM 0 HB2 ALA A 348 6.834 0.753 6.142 1.00 99.99 H new ATOM 0 HB3 ALA A 348 5.283 0.017 6.608 1.00 99.99 H new