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= -0.0271 X(o=-0.027,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 330 2.705 6.528 -3.708 1.00 99.99 N ATOM 2 CA ASP A 330 4.061 6.152 -4.138 1.00 99.99 C ATOM 3 C ASP A 330 5.072 5.987 -2.980 1.00 99.99 C ATOM 4 O ASP A 330 6.281 6.134 -3.164 1.00 99.99 O ATOM 5 CB ASP A 330 4.549 7.080 -5.267 1.00 99.99 C ATOM 6 CG ASP A 330 4.555 8.592 -4.991 1.00 99.99 C ATOM 7 OD1 ASP A 330 3.480 9.140 -4.660 1.00 99.99 O ATOM 8 OD2 ASP A 330 5.629 9.192 -5.204 1.00 99.99 O ATOM 0 HA ASP A 330 3.995 5.146 -4.551 1.00 99.99 H new ATOM 0 HB2 ASP A 330 5.564 6.783 -5.532 1.00 99.99 H new ATOM 0 HB3 ASP A 330 3.925 6.901 -6.143 1.00 99.99 H new ATOM 12 N ASP A 331 4.546 5.565 -1.831 1.00 99.99 N ATOM 13 CA ASP A 331 5.336 5.143 -0.654 1.00 99.99 C ATOM 14 C ASP A 331 5.572 3.630 -0.772 1.00 99.99 C ATOM 15 O ASP A 331 6.712 3.183 -0.894 1.00 99.99 O ATOM 16 CB ASP A 331 4.661 5.597 0.657 1.00 99.99 C ATOM 17 CG ASP A 331 3.163 5.276 0.788 1.00 99.99 C ATOM 18 OD1 ASP A 331 2.360 6.093 0.287 1.00 99.99 O ATOM 19 OD2 ASP A 331 2.849 4.259 1.443 1.00 99.99 O ATOM 0 H ASP A 331 3.539 5.502 -1.680 1.00 99.99 H new ATOM 0 HA ASP A 331 6.312 5.627 -0.627 1.00 99.99 H new ATOM 0 HB2 ASP A 331 5.186 5.134 1.492 1.00 99.99 H new ATOM 0 HB3 ASP A 331 4.792 6.675 0.756 1.00 99.99 H new ATOM 21 N GLU A 332 4.489 2.881 -0.565 1.00 99.99 N ATOM 22 CA GLU A 332 4.237 1.551 -1.137 1.00 99.99 C ATOM 23 C GLU A 332 3.955 1.771 -2.642 1.00 99.99 C ATOM 24 O GLU A 332 3.427 2.812 -3.036 1.00 99.99 O ATOM 25 CB GLU A 332 3.027 1.047 -0.341 1.00 99.99 C ATOM 26 CG GLU A 332 2.612 -0.409 -0.559 1.00 99.99 C ATOM 27 CD GLU A 332 1.898 -0.653 -1.887 1.00 99.99 C ATOM 28 OE1 GLU A 332 0.833 -0.040 -2.111 1.00 99.99 O ATOM 29 OE2 GLU A 332 2.426 -1.499 -2.634 1.00 99.99 O ATOM 0 H GLU A 332 3.726 3.196 0.033 1.00 99.99 H new ATOM 0 HA GLU A 332 5.046 0.824 -1.072 1.00 99.99 H new ATOM 0 HB2 GLU A 332 3.238 1.184 0.720 1.00 99.99 H new ATOM 0 HB3 GLU A 332 2.174 1.682 -0.581 1.00 99.99 H new ATOM 0 HG2 GLU A 332 3.499 -1.041 -0.512 1.00 99.99 H new ATOM 0 HG3 GLU A 332 1.958 -0.717 0.257 1.00 99.99 H new ATOM 31 N ALA A 333 4.354 0.807 -3.473 1.00 99.99 N ATOM 32 CA ALA A 333 4.403 0.983 -4.941 1.00 99.99 C ATOM 33 C ALA A 333 3.138 0.695 -5.776 1.00 99.99 C ATOM 34 O ALA A 333 3.036 1.192 -6.899 1.00 99.99 O ATOM 35 CB ALA A 333 5.583 0.172 -5.484 1.00 99.99 C ATOM 0 H ALA A 333 4.653 -0.116 -3.158 1.00 99.99 H new ATOM 0 HA ALA A 333 4.509 2.061 -5.066 1.00 99.99 H new ATOM 0 HB1 ALA A 333 5.637 0.288 -6.566 1.00 99.99 H new ATOM 0 HB2 ALA A 333 6.509 0.531 -5.034 1.00 99.99 H new ATOM 0 HB3 ALA A 333 5.444 -0.881 -5.239 1.00 99.99 H new ATOM 121 N GLN A 344 0.465 -1.632 3.043 1.00 99.99 N ATOM 122 CA GLN A 344 1.457 -0.958 3.919 1.00 99.99 C ATOM 123 C GLN A 344 2.554 -1.875 4.471 1.00 99.99 C ATOM 124 O GLN A 344 3.663 -1.402 4.712 1.00 99.99 O ATOM 125 CB GLN A 344 0.740 -0.270 5.091 1.00 99.99 C ATOM 126 CG GLN A 344 -0.156 0.905 4.675 1.00 99.99 C ATOM 127 CD GLN A 344 0.577 2.239 4.500 1.00 99.99 C ATOM 128 OE1 GLN A 344 0.474 3.124 5.347 1.00 99.99 O ATOM 129 NE2 GLN A 344 1.230 2.398 3.351 1.00 99.99 N ATOM 0 HA GLN A 344 1.960 -0.233 3.279 1.00 99.99 H new ATOM 0 HB2 GLN A 344 0.133 -1.008 5.615 1.00 99.99 H new ATOM 0 HB3 GLN A 344 1.487 0.089 5.799 1.00 99.99 H new ATOM 0 HG2 GLN A 344 -0.651 0.652 3.737 1.00 99.99 H new ATOM 0 HG3 GLN A 344 -0.938 1.031 5.424 1.00 99.99 H new ATOM 0 HE21 GLN A 344 1.284 1.628 2.684 1.00 99.99 H new ATOM 0 HE22 GLN A 344 1.677 3.290 3.138 1.00 99.99 H new ATOM 133 N VAL A 345 2.221 -3.150 4.712 1.00 99.99 N ATOM 134 CA VAL A 345 3.137 -4.203 5.192 1.00 99.99 C ATOM 135 C VAL A 345 4.306 -4.490 4.227 1.00 99.99 C ATOM 136 O VAL A 345 5.395 -4.825 4.694 1.00 99.99 O ATOM 137 CB VAL A 345 2.294 -5.447 5.564 1.00 99.99 C ATOM 138 CG1 VAL A 345 3.079 -6.755 5.735 1.00 99.99 C ATOM 139 CG2 VAL A 345 1.578 -5.183 6.894 1.00 99.99 C ATOM 0 H VAL A 345 1.271 -3.493 4.574 1.00 99.99 H new ATOM 0 HA VAL A 345 3.651 -3.855 6.088 1.00 99.99 H new ATOM 0 HB VAL A 345 1.620 -5.588 4.719 1.00 99.99 H new ATOM 0 HG11 VAL A 345 2.392 -7.560 5.994 1.00 99.99 H new ATOM 0 HG12 VAL A 345 3.588 -6.999 4.802 1.00 99.99 H new ATOM 0 HG13 VAL A 345 3.815 -6.636 6.530 1.00 99.99 H new ATOM 0 HG21 VAL A 345 0.981 -6.054 7.165 1.00 99.99 H new ATOM 0 HG22 VAL A 345 2.316 -4.992 7.673 1.00 99.99 H new ATOM 0 HG23 VAL A 345 0.927 -4.315 6.791 1.00 99.99 H new ATOM 141 N ALA A 346 4.075 -4.339 2.919 1.00 99.99 N ATOM 142 CA ALA A 346 5.107 -4.567 1.890 1.00 99.99 C ATOM 143 C ALA A 346 6.373 -3.700 2.086 1.00 99.99 C ATOM 144 O ALA A 346 7.457 -4.200 1.790 1.00 99.99 O ATOM 145 CB ALA A 346 4.515 -4.444 0.479 1.00 99.99 C ATOM 0 H ALA A 346 3.171 -4.056 2.540 1.00 99.99 H new ATOM 0 HA ALA A 346 5.452 -5.594 2.012 1.00 99.99 H new ATOM 0 HB1 ALA A 346 5.297 -4.617 -0.260 1.00 99.99 H new ATOM 0 HB2 ALA A 346 3.725 -5.183 0.350 1.00 99.99 H new ATOM 0 HB3 ALA A 346 4.102 -3.444 0.344 1.00 99.99 H new ATOM 147 N PRO A 347 6.261 -2.436 2.535 1.00 99.99 N ATOM 148 CA PRO A 347 7.413 -1.758 3.161 1.00 99.99 C ATOM 149 C PRO A 347 7.546 -1.950 4.685 1.00 99.99 C ATOM 150 O PRO A 347 8.615 -2.352 5.139 1.00 99.99 O ATOM 151 CB PRO A 347 7.293 -0.286 2.756 1.00 99.99 C ATOM 152 CG PRO A 347 5.792 -0.086 2.562 1.00 99.99 C ATOM 153 CD PRO A 347 5.319 -1.429 2.005 1.00 99.99 C ATOM 0 HA PRO A 347 8.338 -2.210 2.802 1.00 99.99 H new ATOM 0 HB2 PRO A 347 7.689 0.375 3.527 1.00 99.99 H new ATOM 0 HB3 PRO A 347 7.847 -0.076 1.841 1.00 99.99 H new ATOM 0 HG2 PRO A 347 5.295 0.156 3.502 1.00 99.99 H new ATOM 0 HG3 PRO A 347 5.582 0.731 1.871 1.00 99.99 H new ATOM 0 HD2 PRO A 347 4.298 -1.645 2.319 1.00 99.99 H new ATOM 0 HD3 PRO A 347 5.323 -1.424 0.915 1.00 99.99 H new ATOM 154 N ALA A 348 6.454 -1.751 5.435 1.00 99.99 N ATOM 155 CA ALA A 348 6.458 -1.762 6.914 1.00 99.99 C ATOM 156 C ALA A 348 5.041 -1.975 7.472 1.00 99.99 C ATOM 157 O ALA A 348 4.820 -3.083 8.000 1.00 99.99 O ATOM 158 CB ALA A 348 7.067 -0.464 7.464 1.00 99.99 C ATOM 159 OXT ALA A 348 4.220 -1.031 7.407 1.00 99.99 O ATOM 0 H ALA A 348 5.533 -1.576 5.034 1.00 99.99 H new ATOM 0 HA ALA A 348 7.076 -2.598 7.241 1.00 99.99 H new ATOM 0 HB1 ALA A 348 7.061 -0.492 8.554 1.00 99.99 H new ATOM 0 HB2 ALA A 348 8.093 -0.365 7.110 1.00 99.99 H new ATOM 0 HB3 ALA A 348 6.480 0.388 7.120 1.00 99.99 H new