USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 35 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 1 TYR N :NH3+ -129:sc= 0.0717 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 149:sc= -0.0284 (180deg=-1.24) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.285 3.797 0.317 1.00 0.00 N ATOM 2 CA TYR A 1 1.883 3.469 -0.049 1.00 0.00 C ATOM 3 C TYR A 1 1.734 3.288 -1.556 1.00 0.00 C ATOM 4 O TYR A 1 2.664 3.548 -2.319 1.00 0.00 O ATOM 5 CB TYR A 1 0.973 4.598 0.438 1.00 0.00 C ATOM 6 CG TYR A 1 -0.433 4.149 0.764 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.724 3.532 1.975 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.471 4.340 -0.140 1.00 0.00 C ATOM 9 CE1 TYR A 1 -2.008 3.120 2.275 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.758 3.930 0.153 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.021 3.320 1.361 1.00 0.00 C ATOM 12 OH TYR A 1 -4.301 2.912 1.658 1.00 0.00 O ATOM 0 H1 TYR A 1 3.606 3.157 1.071 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.897 3.684 -0.516 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.335 4.780 0.653 1.00 0.00 H new ATOM 0 HA TYR A 1 1.602 2.529 0.425 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.415 5.051 1.325 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.929 5.373 -0.327 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.067 3.372 2.693 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.269 4.817 -1.088 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -2.218 2.643 3.221 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.553 4.087 -0.561 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.895 3.128 0.909 1.00 0.00 H new ATOM 24 N GLY A 2 0.555 2.842 -1.975 1.00 0.00 N ATOM 25 CA GLY A 2 0.299 2.635 -3.388 1.00 0.00 C ATOM 26 C GLY A 2 0.990 1.400 -3.929 1.00 0.00 C ATOM 27 O GLY A 2 1.866 1.496 -4.790 1.00 0.00 O ATOM 0 H GLY A 2 -0.229 2.620 -1.361 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.775 2.546 -3.550 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.635 3.509 -3.946 1.00 0.00 H new ATOM 31 N GLY A 3 0.595 0.236 -3.425 1.00 0.00 N ATOM 32 CA GLY A 3 1.192 -1.010 -3.875 1.00 0.00 C ATOM 33 C GLY A 3 1.831 -1.799 -2.746 1.00 0.00 C ATOM 34 O GLY A 3 2.450 -2.837 -2.981 1.00 0.00 O ATOM 0 H GLY A 3 -0.128 0.132 -2.713 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.427 -1.622 -4.352 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.945 -0.794 -4.632 1.00 0.00 H new ATOM 38 N PHE A 4 1.678 -1.310 -1.520 1.00 0.00 N ATOM 39 CA PHE A 4 2.241 -1.979 -0.354 1.00 0.00 C ATOM 40 C PHE A 4 1.503 -3.280 -0.078 1.00 0.00 C ATOM 41 O PHE A 4 2.104 -4.289 0.291 1.00 0.00 O ATOM 42 CB PHE A 4 2.162 -1.068 0.870 1.00 0.00 C ATOM 43 CG PHE A 4 0.759 -0.743 1.305 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.023 0.234 0.654 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.179 -1.415 2.370 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.264 0.534 1.054 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.108 -1.119 2.775 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.831 -0.142 2.116 1.00 0.00 C ATOM 0 H PHE A 4 1.168 -0.452 -1.308 1.00 0.00 H new ATOM 0 HA PHE A 4 3.287 -2.206 -0.561 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.686 -1.544 1.698 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.688 -0.138 0.652 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.461 0.767 -0.176 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.740 -2.178 2.889 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.827 1.297 0.537 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.549 -1.650 3.606 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.837 0.092 2.431 1.00 0.00 H new ATOM 58 N MET A 5 0.193 -3.242 -0.264 1.00 0.00 N ATOM 59 CA MET A 5 -0.649 -4.412 -0.042 1.00 0.00 C ATOM 60 C MET A 5 -0.354 -5.495 -1.074 1.00 0.00 C ATOM 61 O MET A 5 -0.964 -5.454 -2.164 1.00 0.00 O ATOM 62 CB MET A 5 -2.129 -4.025 -0.111 1.00 0.00 C ATOM 63 CG MET A 5 -2.511 -2.898 0.832 1.00 0.00 C ATOM 64 SD MET A 5 -4.294 -2.636 0.913 1.00 0.00 S ATOM 65 CE MET A 5 -4.447 -1.085 0.030 1.00 0.00 C ATOM 66 OXT MET A 5 0.484 -6.375 -0.786 1.00 0.00 O ATOM 0 H MET A 5 -0.314 -2.411 -0.569 1.00 0.00 H new ATOM 0 HA MET A 5 -0.427 -4.803 0.951 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.371 -3.730 -1.132 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.735 -4.901 0.120 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.135 -3.121 1.830 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.027 -1.977 0.507 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.409 -1.050 -0.480 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.380 -0.257 0.735 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.644 -1.003 -0.703 1.00 0.00 H new TER 76 MET A 5