USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 33 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+ -130:sc= 0.0818 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 158:sc= -0.0342 (180deg=-0.0624) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -5.356 -4.762 0.780 1.00 1.00 N ATOM 2 CA TYR A 1 -5.465 -4.216 -0.604 1.00 1.00 C ATOM 3 C TYR A 1 -4.080 -3.842 -1.137 1.00 1.00 C ATOM 4 O TYR A 1 -3.103 -3.852 -0.415 1.00 1.00 O ATOM 5 CB TYR A 1 -6.342 -2.970 -0.470 1.00 1.00 C ATOM 6 CG TYR A 1 -6.674 -2.439 -1.844 1.00 1.00 C ATOM 7 CD1 TYR A 1 -7.126 -3.313 -2.840 1.00 1.00 C ATOM 8 CD2 TYR A 1 -6.529 -1.075 -2.121 1.00 1.00 C ATOM 9 CE1 TYR A 1 -7.433 -2.822 -4.115 1.00 1.00 C ATOM 10 CE2 TYR A 1 -6.836 -0.584 -3.395 1.00 1.00 C ATOM 11 CZ TYR A 1 -7.287 -1.457 -4.392 1.00 1.00 C ATOM 12 OH TYR A 1 -7.590 -0.973 -5.649 1.00 1.00 O ATOM 0 H1 TYR A 1 -5.876 -5.661 0.841 1.00 1.00 H new ATOM 0 H2 TYR A 1 -4.355 -4.925 1.011 1.00 1.00 H new ATOM 0 H3 TYR A 1 -5.761 -4.082 1.454 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.888 -4.940 -1.301 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -7.258 -3.213 0.069 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -5.823 -2.207 0.111 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -7.238 -4.365 -2.625 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -6.180 -0.402 -1.352 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -7.782 -3.495 -4.884 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -6.725 0.469 -3.609 1.00 1.00 H new ATOM 0 HH TYR A 1 -7.435 -0.006 -5.673 1.00 1.00 H new ATOM 22 N GLY A 2 -3.990 -3.509 -2.395 1.00 1.00 N ATOM 23 CA GLY A 2 -2.669 -3.132 -2.973 1.00 1.00 C ATOM 24 C GLY A 2 -2.569 -1.608 -3.062 1.00 1.00 C ATOM 25 O GLY A 2 -1.984 -1.066 -3.978 1.00 1.00 O ATOM 0 H GLY A 2 -4.773 -3.482 -3.048 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.863 -3.525 -2.353 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -2.554 -3.573 -3.963 1.00 1.00 H new ATOM 29 N GLY A 3 -3.138 -0.912 -2.115 1.00 1.00 N ATOM 30 CA GLY A 3 -3.079 0.576 -2.145 1.00 1.00 C ATOM 31 C GLY A 3 -1.810 1.057 -1.441 1.00 1.00 C ATOM 32 O GLY A 3 -1.453 2.217 -1.506 1.00 1.00 O ATOM 0 H GLY A 3 -3.641 -1.310 -1.322 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.090 0.929 -3.176 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.959 0.994 -1.655 1.00 1.00 H new ATOM 36 N PHE A 4 -1.121 0.175 -0.768 1.00 1.00 N ATOM 37 CA PHE A 4 0.125 0.584 -0.064 1.00 1.00 C ATOM 38 C PHE A 4 1.277 -0.349 -0.443 1.00 1.00 C ATOM 39 O PHE A 4 2.372 0.088 -0.735 1.00 1.00 O ATOM 40 CB PHE A 4 -0.200 0.461 1.425 1.00 1.00 C ATOM 41 CG PHE A 4 -0.901 -0.852 1.685 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.283 -0.955 1.494 1.00 1.00 C ATOM 43 CD2 PHE A 4 -0.168 -1.965 2.114 1.00 1.00 C ATOM 44 CE1 PHE A 4 -2.934 -2.171 1.733 1.00 1.00 C ATOM 45 CE2 PHE A 4 -0.819 -3.182 2.352 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.202 -3.284 2.161 1.00 1.00 C ATOM 0 H PHE A 4 -1.368 -0.810 -0.676 1.00 1.00 H new ATOM 0 HA PHE A 4 0.436 1.595 -0.329 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.716 0.518 2.013 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.833 1.291 1.739 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.848 -0.096 1.162 1.00 1.00 H new ATOM 0 HD2 PHE A 4 0.899 -1.885 2.261 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -4.001 -2.250 1.587 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -0.254 -4.041 2.683 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.704 -4.222 2.344 1.00 1.00 H new ATOM 56 N MET A 5 1.040 -1.632 -0.439 1.00 1.00 N ATOM 57 CA MET A 5 2.122 -2.589 -0.798 1.00 1.00 C ATOM 58 C MET A 5 2.557 -2.373 -2.249 1.00 1.00 C ATOM 59 O MET A 5 3.630 -2.837 -2.601 1.00 1.00 O ATOM 60 CB MET A 5 1.499 -3.975 -0.623 1.00 1.00 C ATOM 61 CG MET A 5 0.293 -4.116 -1.554 1.00 1.00 C ATOM 62 SD MET A 5 0.830 -4.809 -3.137 1.00 1.00 S ATOM 63 CE MET A 5 -0.447 -6.083 -3.272 1.00 1.00 C ATOM 64 OXT MET A 5 1.811 -1.748 -2.985 1.00 1.00 O ATOM 0 H MET A 5 0.144 -2.058 -0.203 1.00 1.00 H new ATOM 0 HA MET A 5 3.010 -2.462 -0.179 1.00 1.00 H new ATOM 0 HB2 MET A 5 2.236 -4.747 -0.846 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.191 -4.118 0.413 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.458 -4.761 -1.098 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.175 -3.144 -1.710 1.00 1.00 H new ATOM 0 HE1 MET A 5 -0.562 -6.374 -4.316 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.157 -6.953 -2.683 1.00 1.00 H new ATOM 0 HE3 MET A 5 -1.393 -5.691 -2.899 1.00 1.00 H new TER 74 MET A 5