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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 2.103 6.518 -4.289 1.00 99.99 N ATOM 2 CA ASP A 330 3.483 6.235 -4.725 1.00 99.99 C ATOM 3 C ASP A 330 4.397 5.725 -3.592 1.00 99.99 C ATOM 4 O ASP A 330 5.620 5.689 -3.737 1.00 99.99 O ATOM 5 CB ASP A 330 4.049 7.472 -5.449 1.00 99.99 C ATOM 6 CG ASP A 330 4.113 8.763 -4.619 1.00 99.99 C ATOM 7 OD1 ASP A 330 3.036 9.352 -4.378 1.00 99.99 O ATOM 8 OD2 ASP A 330 5.251 9.191 -4.332 1.00 99.99 O ATOM 0 HA ASP A 330 3.453 5.402 -5.428 1.00 99.99 H new ATOM 0 HB2 ASP A 330 5.055 7.237 -5.798 1.00 99.99 H new ATOM 0 HB3 ASP A 330 3.441 7.661 -6.334 1.00 99.99 H new ATOM 12 N ASP A 331 3.758 5.170 -2.558 1.00 99.99 N ATOM 13 CA ASP A 331 4.409 4.574 -1.377 1.00 99.99 C ATOM 14 C ASP A 331 4.789 3.106 -1.653 1.00 99.99 C ATOM 15 O ASP A 331 5.968 2.804 -1.826 1.00 99.99 O ATOM 16 CB ASP A 331 3.535 4.794 -0.125 1.00 99.99 C ATOM 17 CG ASP A 331 2.073 4.330 -0.235 1.00 99.99 C ATOM 18 OD1 ASP A 331 1.279 5.078 -0.846 1.00 99.99 O ATOM 19 OD2 ASP A 331 1.761 3.278 0.365 1.00 99.99 O ATOM 0 H ASP A 331 2.740 5.119 -2.514 1.00 99.99 H new ATOM 0 HA ASP A 331 5.353 5.077 -1.168 1.00 99.99 H new ATOM 0 HB2 ASP A 331 3.999 4.274 0.714 1.00 99.99 H new ATOM 0 HB3 ASP A 331 3.541 5.857 0.116 1.00 99.99 H new ATOM 21 N GLU A 332 3.797 2.222 -1.552 1.00 99.99 N ATOM 22 CA GLU A 332 3.837 0.831 -2.041 1.00 99.99 C ATOM 23 C GLU A 332 3.521 0.858 -3.550 1.00 99.99 C ATOM 24 O GLU A 332 2.974 1.836 -4.064 1.00 99.99 O ATOM 25 CB GLU A 332 2.797 0.078 -1.200 1.00 99.99 C ATOM 26 CG GLU A 332 2.934 -1.448 -1.210 1.00 99.99 C ATOM 27 CD GLU A 332 2.329 -2.124 -2.440 1.00 99.99 C ATOM 28 OE1 GLU A 332 1.155 -1.825 -2.755 1.00 99.99 O ATOM 29 OE2 GLU A 332 3.068 -2.938 -3.032 1.00 99.99 O ATOM 0 H GLU A 332 2.907 2.457 -1.112 1.00 99.99 H new ATOM 0 HA GLU A 332 4.801 0.333 -1.936 1.00 99.99 H new ATOM 0 HB2 GLU A 332 2.865 0.427 -0.169 1.00 99.99 H new ATOM 0 HB3 GLU A 332 1.802 0.340 -1.560 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.991 -1.707 -1.150 1.00 99.99 H new ATOM 0 HG3 GLU A 332 2.456 -1.850 -0.317 1.00 99.99 H new ATOM 31 N ALA A 333 3.920 -0.196 -4.267 1.00 99.99 N ATOM 32 CA ALA A 333 3.885 -0.215 -5.741 1.00 99.99 C ATOM 33 C ALA A 333 2.689 -0.919 -6.409 1.00 99.99 C ATOM 34 O ALA A 333 2.319 -0.546 -7.523 1.00 99.99 O ATOM 35 CB ALA A 333 5.196 -0.818 -6.255 1.00 99.99 C ATOM 0 H ALA A 333 4.275 -1.057 -3.851 1.00 99.99 H new ATOM 0 HA ALA A 333 3.757 0.829 -6.028 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.184 -0.839 -7.345 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.034 -0.212 -5.912 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.303 -1.834 -5.874 1.00 99.99 H new ATOM 121 N GLN A 344 0.462 -1.709 3.090 1.00 99.99 N ATOM 122 CA GLN A 344 1.426 -1.050 4.004 1.00 99.99 C ATOM 123 C GLN A 344 2.551 -1.959 4.528 1.00 99.99 C ATOM 124 O GLN A 344 3.654 -1.467 4.763 1.00 99.99 O ATOM 125 CB GLN A 344 0.685 -0.442 5.204 1.00 99.99 C ATOM 126 CG GLN A 344 -0.281 0.700 4.856 1.00 99.99 C ATOM 127 CD GLN A 344 0.392 2.061 4.641 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.522 2.850 5.577 1.00 99.99 O ATOM 129 NE2 GLN A 344 0.745 2.344 3.391 1.00 99.99 N ATOM 0 HA GLN A 344 1.907 -0.283 3.397 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.125 -1.232 5.705 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.421 -0.071 5.917 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.828 0.433 3.952 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -1.015 0.794 5.656 1.00 99.99 H new ATOM 0 HE21 GLN A 344 0.614 1.650 2.655 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.147 3.255 3.168 1.00 99.99 H new ATOM 133 N VAL A 345 2.256 -3.248 4.727 1.00 99.99 N ATOM 134 CA VAL A 345 3.222 -4.250 5.234 1.00 99.99 C ATOM 135 C VAL A 345 4.407 -4.542 4.305 1.00 99.99 C ATOM 136 O VAL A 345 5.491 -4.862 4.796 1.00 99.99 O ATOM 137 CB VAL A 345 2.567 -5.576 5.676 1.00 99.99 C ATOM 138 CG1 VAL A 345 1.746 -5.378 6.952 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.722 -6.246 4.585 1.00 99.99 C ATOM 0 H VAL A 345 1.332 -3.637 4.541 1.00 99.99 H new ATOM 0 HA VAL A 345 3.627 -3.753 6.116 1.00 99.99 H new ATOM 0 HB VAL A 345 3.390 -6.261 5.879 1.00 99.99 H new ATOM 0 HG11 VAL A 345 1.294 -6.326 7.244 1.00 99.99 H new ATOM 0 HG12 VAL A 345 2.396 -5.024 7.752 1.00 99.99 H new ATOM 0 HG13 VAL A 345 0.962 -4.643 6.770 1.00 99.99 H new ATOM 0 HG21 VAL A 345 1.296 -7.171 4.972 1.00 99.99 H new ATOM 0 HG22 VAL A 345 0.918 -5.574 4.283 1.00 99.99 H new ATOM 0 HG23 VAL A 345 2.351 -6.469 3.723 1.00 99.99 H new ATOM 141 N ALA A 346 4.175 -4.470 2.989 1.00 99.99 N ATOM 142 CA ALA A 346 5.222 -4.695 1.978 1.00 99.99 C ATOM 143 C ALA A 346 6.411 -3.720 2.119 1.00 99.99 C ATOM 144 O ALA A 346 7.533 -4.141 1.839 1.00 99.99 O ATOM 145 CB ALA A 346 4.619 -4.710 0.566 1.00 99.99 C ATOM 0 H ALA A 346 3.260 -4.255 2.593 1.00 99.99 H new ATOM 0 HA ALA A 346 5.647 -5.682 2.159 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.410 -4.878 -0.165 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.882 -5.510 0.494 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.137 -3.753 0.366 1.00 99.99 H new ATOM 147 N PRO A 347 6.194 -2.444 2.490 1.00 99.99 N ATOM 148 CA PRO A 347 7.274 -1.612 3.057 1.00 99.99 C ATOM 149 C PRO A 347 7.600 -1.954 4.525 1.00 99.99 C ATOM 150 O PRO A 347 8.722 -2.372 4.804 1.00 99.99 O ATOM 151 CB PRO A 347 6.806 -0.162 2.914 1.00 99.99 C ATOM 152 CG PRO A 347 5.879 -0.224 1.704 1.00 99.99 C ATOM 153 CD PRO A 347 5.165 -1.560 1.904 1.00 99.99 C ATOM 0 HA PRO A 347 8.206 -1.795 2.522 1.00 99.99 H new ATOM 0 HB2 PRO A 347 6.284 0.184 3.806 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.641 0.518 2.749 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.179 0.612 1.685 1.00 99.99 H new ATOM 0 HG3 PRO A 347 6.433 -0.196 0.766 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.306 -1.456 2.567 1.00 99.99 H new ATOM 0 HD3 PRO A 347 4.792 -1.956 0.960 1.00 99.99 H new ATOM 154 N ALA A 348 6.614 -1.802 5.418 1.00 99.99 N ATOM 155 CA ALA A 348 6.803 -1.925 6.881 1.00 99.99 C ATOM 156 C ALA A 348 5.461 -2.081 7.607 1.00 99.99 C ATOM 157 O ALA A 348 5.354 -3.067 8.368 1.00 99.99 O ATOM 158 CB ALA A 348 7.532 -0.693 7.435 1.00 99.99 C ATOM 159 OXT ALA A 348 4.570 -1.224 7.404 1.00 99.99 O ATOM 0 H ALA A 348 5.653 -1.589 5.150 1.00 99.99 H new ATOM 0 HA ALA A 348 7.404 -2.817 7.056 1.00 99.99 H new ATOM 0 HB1 ALA A 348 7.662 -0.801 8.512 1.00 99.99 H new ATOM 0 HB2 ALA A 348 8.508 -0.603 6.959 1.00 99.99 H new ATOM 0 HB3 ALA A 348 6.944 0.201 7.228 1.00 99.99 H new