USER MOD reduce.3.24.130724 H: found=0, std=0, add=19, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 20 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 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ASP A 4 0.434 -1.657 -0.512 1.00 0.00 N ATOM 40 CA ASP A 4 0.520 -0.694 -1.644 1.00 0.00 C ATOM 41 C ASP A 4 1.875 0.074 -1.564 1.00 0.00 C ATOM 42 O ASP A 4 2.521 0.251 -2.600 1.00 0.00 O ATOM 43 CB ASP A 4 -0.769 0.182 -1.679 1.00 0.00 C ATOM 44 CG ASP A 4 -1.435 0.361 -3.050 1.00 0.00 C ATOM 45 OD1 ASP A 4 -2.241 -0.515 -3.435 1.00 0.00 O ATOM 46 OD2 ASP A 4 -1.177 1.373 -3.740 1.00 0.00 O ATOM 0 HA ASP A 4 0.539 -1.194 -2.612 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.499 -0.257 -0.999 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.522 1.169 -1.288 1.00 0.00 H new ATOM 51 N THR A 5 2.352 0.568 -0.402 1.00 0.00 N ATOM 52 CA THR A 5 3.778 0.891 -0.126 1.00 0.00 C ATOM 53 C THR A 5 4.092 2.406 -0.318 1.00 0.00 C ATOM 54 O THR A 5 4.459 2.810 -1.427 1.00 0.00 O ATOM 55 CB THR A 5 4.369 0.183 1.149 1.00 0.00 C ATOM 56 OG1 THR A 5 3.713 0.729 2.332 1.00 0.00 O ATOM 57 CG2 THR A 5 4.158 -1.344 1.211 1.00 0.00 C ATOM 0 H THR A 5 1.744 0.760 0.394 1.00 0.00 H new ATOM 0 HA THR A 5 4.372 0.416 -0.907 1.00 0.00 H new ATOM 0 HB THR A 5 5.442 0.368 1.103 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.071 0.295 3.134 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.601 -1.736 2.127 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.091 -1.564 1.201 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.633 -1.812 0.349 1.00 0.00 H new ATOM 64 N GLY A 6 3.921 3.302 0.676 1.00 0.00 N ATOM 65 CA GLY A 6 4.121 4.769 0.563 1.00 0.00 C ATOM 66 C GLY A 6 2.982 5.371 -0.312 1.00 0.00 C ATOM 67 O GLY A 6 2.020 4.657 -0.606 1.00 0.00 O ATOM 0 H GLY A 6 3.630 3.019 1.612 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.117 5.227 1.552 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.092 4.983 0.116 1.00 0.00 H new ATOM 112 N ASP A 10 -6.615 3.425 -2.138 1.00 0.00 N ATOM 113 CA ASP A 10 -7.895 4.064 -1.717 1.00 0.00 C ATOM 114 C ASP A 10 -7.840 4.397 -0.192 1.00 0.00 C ATOM 115 O ASP A 10 -8.706 5.129 0.289 1.00 0.00 O ATOM 116 CB ASP A 10 -9.092 3.180 -2.177 1.00 0.00 C ATOM 117 CG ASP A 10 -10.099 3.832 -3.134 1.00 0.00 C ATOM 118 OD1 ASP A 10 -9.906 3.781 -4.370 1.00 0.00 O ATOM 119 OD2 ASP A 10 -11.102 4.396 -2.644 1.00 0.00 O ATOM 0 HA ASP A 10 -8.049 5.026 -2.207 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.692 2.288 -2.659 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.631 2.848 -1.290 1.00 0.00 H new ATOM 124 N GLY A 11 -6.826 3.969 0.588 1.00 0.00 N ATOM 125 CA GLY A 11 -6.749 4.132 2.065 1.00 0.00 C ATOM 126 C GLY A 11 -5.824 3.042 2.686 1.00 0.00 C ATOM 127 O GLY A 11 -6.287 1.915 2.881 1.00 0.00 O ATOM 0 H GLY A 11 -6.014 3.487 0.203 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.367 5.123 2.308 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.747 4.060 2.497 1.00 0.00 H new