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= 0.0816 X(o=0.082,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 1.912 8.288 -0.509 1.00 99.99 N ATOM 2 CA ASP A 330 3.256 8.196 -1.106 1.00 99.99 C ATOM 3 C ASP A 330 4.315 7.612 -0.152 1.00 99.99 C ATOM 4 O ASP A 330 5.518 7.827 -0.323 1.00 99.99 O ATOM 5 CB ASP A 330 3.653 9.562 -1.699 1.00 99.99 C ATOM 6 CG ASP A 330 3.719 10.721 -0.696 1.00 99.99 C ATOM 7 OD1 ASP A 330 2.638 11.225 -0.326 1.00 99.99 O ATOM 8 OD2 ASP A 330 4.858 11.139 -0.393 1.00 99.99 O ATOM 0 HA ASP A 330 3.214 7.472 -1.919 1.00 99.99 H new ATOM 0 HB2 ASP A 330 4.627 9.462 -2.177 1.00 99.99 H new ATOM 0 HB3 ASP A 330 2.939 9.821 -2.481 1.00 99.99 H new ATOM 12 N ASP A 331 3.838 6.779 0.777 1.00 99.99 N ATOM 13 CA ASP A 331 4.682 5.975 1.679 1.00 99.99 C ATOM 14 C ASP A 331 4.862 4.577 1.071 1.00 99.99 C ATOM 15 O ASP A 331 5.954 4.233 0.621 1.00 99.99 O ATOM 16 CB ASP A 331 4.118 5.978 3.116 1.00 99.99 C ATOM 17 CG ASP A 331 2.633 5.614 3.254 1.00 99.99 C ATOM 18 OD1 ASP A 331 1.805 6.543 3.129 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.356 4.428 3.531 1.00 99.99 O ATOM 0 H ASP A 331 2.839 6.639 0.930 1.00 99.99 H new ATOM 0 HA ASP A 331 5.675 6.415 1.772 1.00 99.99 H new ATOM 0 HB2 ASP A 331 4.701 5.279 3.716 1.00 99.99 H new ATOM 0 HB3 ASP A 331 4.271 6.969 3.543 1.00 99.99 H new ATOM 21 N GLU A 332 3.772 3.808 1.071 1.00 99.99 N ATOM 22 CA GLU A 332 3.611 2.535 0.354 1.00 99.99 C ATOM 23 C GLU A 332 3.511 2.809 -1.160 1.00 99.99 C ATOM 24 O GLU A 332 3.199 3.920 -1.593 1.00 99.99 O ATOM 25 CB GLU A 332 2.372 1.884 0.986 1.00 99.99 C ATOM 26 CG GLU A 332 2.022 0.481 0.492 1.00 99.99 C ATOM 27 CD GLU A 332 1.204 0.470 -0.803 1.00 99.99 C ATOM 28 OE1 GLU A 332 0.208 1.223 -0.877 1.00 99.99 O ATOM 29 OE2 GLU A 332 1.590 -0.324 -1.685 1.00 99.99 O ATOM 0 H GLU A 332 2.936 4.065 1.595 1.00 99.99 H new ATOM 0 HA GLU A 332 4.454 1.850 0.445 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.520 1.840 2.065 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.515 2.534 0.808 1.00 99.99 H new ATOM 0 HG2 GLU A 332 2.944 -0.079 0.334 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.462 -0.039 1.269 1.00 99.99 H new ATOM 31 N ALA A 333 3.873 1.790 -1.943 1.00 99.99 N ATOM 32 CA ALA A 333 4.072 1.878 -3.401 1.00 99.99 C ATOM 33 C ALA A 333 2.859 2.182 -4.296 1.00 99.99 C ATOM 34 O ALA A 333 3.025 2.871 -5.304 1.00 99.99 O ATOM 35 CB ALA A 333 4.745 0.586 -3.876 1.00 99.99 C ATOM 0 H ALA A 333 4.042 0.854 -1.576 1.00 99.99 H new ATOM 0 HA ALA A 333 4.685 2.771 -3.524 1.00 99.99 H new ATOM 0 HB1 ALA A 333 4.901 0.632 -4.954 1.00 99.99 H new ATOM 0 HB2 ALA A 333 5.706 0.471 -3.375 1.00 99.99 H new ATOM 0 HB3 ALA A 333 4.107 -0.265 -3.638 1.00 99.99 H new ATOM 121 N GLN A 344 0.530 -1.897 2.937 1.00 99.99 N ATOM 122 CA GLN A 344 1.552 -1.231 3.771 1.00 99.99 C ATOM 123 C GLN A 344 2.538 -2.222 4.424 1.00 99.99 C ATOM 124 O GLN A 344 3.589 -1.807 4.899 1.00 99.99 O ATOM 125 CB GLN A 344 0.866 -0.325 4.803 1.00 99.99 C ATOM 126 CG GLN A 344 1.827 0.713 5.395 1.00 99.99 C ATOM 127 CD GLN A 344 1.104 1.754 6.254 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.862 1.544 7.442 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.796 2.884 5.622 1.00 99.99 N ATOM 0 HA GLN A 344 2.167 -0.612 3.117 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.026 0.187 4.333 1.00 99.99 H new ATOM 0 HB3 GLN A 344 0.457 -0.938 5.606 1.00 99.99 H new ATOM 0 HG2 GLN A 344 2.578 0.205 6.000 1.00 99.99 H new ATOM 0 HG3 GLN A 344 2.356 1.217 4.586 1.00 99.99 H new ATOM 0 HE21 GLN A 344 1.025 2.994 4.634 1.00 99.99 H new ATOM 0 HE22 GLN A 344 0.331 3.640 6.125 1.00 99.99 H new ATOM 133 N VAL A 345 2.173 -3.507 4.460 1.00 99.99 N ATOM 134 CA VAL A 345 3.061 -4.616 4.865 1.00 99.99 C ATOM 135 C VAL A 345 4.332 -4.666 3.990 1.00 99.99 C ATOM 136 O VAL A 345 5.405 -4.974 4.510 1.00 99.99 O ATOM 137 CB VAL A 345 2.258 -5.938 4.859 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.111 -7.207 4.985 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.271 -5.952 6.030 1.00 99.99 C ATOM 0 H VAL A 345 1.236 -3.818 4.205 1.00 99.99 H new ATOM 0 HA VAL A 345 3.418 -4.452 5.882 1.00 99.99 H new ATOM 0 HB VAL A 345 1.766 -5.959 3.887 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.463 -8.084 4.972 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.810 -7.260 4.150 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.666 -7.180 5.923 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.708 -6.886 6.020 1.00 99.99 H new ATOM 0 HG22 VAL A 345 1.819 -5.868 6.969 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.582 -5.112 5.935 1.00 99.99 H new ATOM 141 N ALA A 346 4.200 -4.295 2.712 1.00 99.99 N ATOM 142 CA ALA A 346 5.315 -4.303 1.747 1.00 99.99 C ATOM 143 C ALA A 346 6.504 -3.406 2.153 1.00 99.99 C ATOM 144 O ALA A 346 7.634 -3.840 1.928 1.00 99.99 O ATOM 145 CB ALA A 346 4.810 -4.018 0.326 1.00 99.99 C ATOM 0 H ALA A 346 3.316 -3.979 2.312 1.00 99.99 H new ATOM 0 HA ALA A 346 5.727 -5.312 1.758 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.651 -4.029 -0.368 1.00 99.99 H new ATOM 0 HB2 ALA A 346 4.090 -4.783 0.036 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.331 -3.039 0.300 1.00 99.99 H new ATOM 147 N PRO A 347 6.302 -2.198 2.711 1.00 99.99 N ATOM 148 CA PRO A 347 7.382 -1.515 3.453 1.00 99.99 C ATOM 149 C PRO A 347 7.548 -1.969 4.916 1.00 99.99 C ATOM 150 O PRO A 347 8.682 -2.176 5.349 1.00 99.99 O ATOM 151 CB PRO A 347 7.094 -0.017 3.323 1.00 99.99 C ATOM 152 CG PRO A 347 5.582 0.047 3.119 1.00 99.99 C ATOM 153 CD PRO A 347 5.278 -1.212 2.304 1.00 99.99 C ATOM 0 HA PRO A 347 8.348 -1.779 3.022 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.401 0.528 4.216 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.630 0.422 2.482 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.048 0.048 4.069 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.287 0.951 2.586 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.273 -1.581 2.510 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.330 -1.010 1.234 1.00 99.99 H new ATOM 154 N ALA A 348 6.432 -2.170 5.623 1.00 99.99 N ATOM 155 CA ALA A 348 6.400 -2.581 7.043 1.00 99.99 C ATOM 156 C ALA A 348 5.001 -3.089 7.421 1.00 99.99 C ATOM 157 O ALA A 348 4.893 -4.319 7.609 1.00 99.99 O ATOM 158 CB ALA A 348 6.819 -1.426 7.967 1.00 99.99 C ATOM 159 OXT ALA A 348 4.068 -2.259 7.535 1.00 99.99 O ATOM 0 H ALA A 348 5.502 -2.051 5.222 1.00 99.99 H new ATOM 0 HA ALA A 348 7.116 -3.392 7.174 1.00 99.99 H new ATOM 0 HB1 ALA A 348 6.785 -1.759 9.004 1.00 99.99 H new ATOM 0 HB2 ALA A 348 7.833 -1.112 7.720 1.00 99.99 H new ATOM 0 HB3 ALA A 348 6.136 -0.587 7.833 1.00 99.99 H new