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+ -123:sc= 0.0941 (180deg=-0.076) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 164:sc= -0.0034 (180deg=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.364 4.140 2.365 1.00 0.00 N ATOM 2 CA TYR A 1 0.647 3.674 1.150 1.00 0.00 C ATOM 3 C TYR A 1 1.572 3.650 -0.062 1.00 0.00 C ATOM 4 O TYR A 1 2.730 4.058 0.018 1.00 0.00 O ATOM 5 CB TYR A 1 -0.534 4.612 0.891 1.00 0.00 C ATOM 6 CG TYR A 1 -1.600 4.016 -0.001 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.458 3.029 0.469 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.745 4.439 -1.316 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.429 2.480 -0.347 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.713 3.896 -2.138 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.552 2.917 -1.650 1.00 0.00 C ATOM 12 OH TYR A 1 -4.517 2.373 -2.465 1.00 0.00 O ATOM 0 H1 TYR A 1 1.293 3.417 3.109 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.365 4.303 2.136 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.937 5.026 2.702 1.00 0.00 H new ATOM 0 HA TYR A 1 0.292 2.656 1.313 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.984 4.888 1.845 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.164 5.531 0.436 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.364 2.685 1.489 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.090 5.206 -1.702 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.088 1.713 0.033 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.812 4.237 -3.158 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.471 2.791 -3.350 1.00 0.00 H new ATOM 24 N GLY A 2 1.049 3.170 -1.185 1.00 0.00 N ATOM 25 CA GLY A 2 1.831 3.101 -2.402 1.00 0.00 C ATOM 26 C GLY A 2 1.429 1.937 -3.286 1.00 0.00 C ATOM 27 O GLY A 2 1.612 1.982 -4.503 1.00 0.00 O ATOM 0 H GLY A 2 0.093 2.826 -1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.715 4.032 -2.958 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.887 3.011 -2.147 1.00 0.00 H new ATOM 31 N GLY A 3 0.878 0.892 -2.676 1.00 0.00 N ATOM 32 CA GLY A 3 0.454 -0.271 -3.434 1.00 0.00 C ATOM 33 C GLY A 3 1.155 -1.542 -2.994 1.00 0.00 C ATOM 34 O GLY A 3 1.458 -2.406 -3.817 1.00 0.00 O ATOM 0 H GLY A 3 0.718 0.830 -1.671 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.623 -0.398 -3.325 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.649 -0.101 -4.493 1.00 0.00 H new ATOM 38 N PHE A 4 1.413 -1.657 -1.695 1.00 0.00 N ATOM 39 CA PHE A 4 2.081 -2.837 -1.154 1.00 0.00 C ATOM 40 C PHE A 4 1.070 -3.921 -0.800 1.00 0.00 C ATOM 41 O PHE A 4 1.320 -5.108 -1.005 1.00 0.00 O ATOM 42 CB PHE A 4 2.907 -2.470 0.081 1.00 0.00 C ATOM 43 CG PHE A 4 2.213 -1.530 1.025 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.301 -2.007 1.953 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.477 -0.170 0.988 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.665 -1.144 2.826 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.844 0.697 1.858 1.00 0.00 C ATOM 48 CZ PHE A 4 0.937 0.209 2.778 1.00 0.00 C ATOM 0 H PHE A 4 1.171 -0.951 -1.000 1.00 0.00 H new ATOM 0 HA PHE A 4 2.749 -3.224 -1.923 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.164 -3.383 0.618 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.844 -2.017 -0.243 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.085 -3.064 1.995 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.186 0.217 0.271 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.044 -1.528 3.545 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.058 1.755 1.819 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.441 0.885 3.459 1.00 0.00 H new ATOM 58 N MET A 5 -0.072 -3.503 -0.267 1.00 0.00 N ATOM 59 CA MET A 5 -1.124 -4.439 0.117 1.00 0.00 C ATOM 60 C MET A 5 -1.736 -5.102 -1.113 1.00 0.00 C ATOM 61 O MET A 5 -2.673 -4.515 -1.696 1.00 0.00 O ATOM 62 CB MET A 5 -2.213 -3.720 0.915 1.00 0.00 C ATOM 63 CG MET A 5 -1.672 -2.818 2.011 1.00 0.00 C ATOM 64 SD MET A 5 -2.896 -2.466 3.289 1.00 0.00 S ATOM 65 CE MET A 5 -2.826 -0.677 3.341 1.00 0.00 C ATOM 66 OXT MET A 5 -1.275 -6.202 -1.483 1.00 0.00 O ATOM 0 H MET A 5 -0.294 -2.523 -0.091 1.00 0.00 H new ATOM 0 HA MET A 5 -0.676 -5.211 0.742 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.818 -3.124 0.232 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.874 -4.463 1.361 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.801 -3.289 2.467 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.333 -1.881 1.570 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.704 -0.293 3.861 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.926 -0.363 3.869 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.806 -0.284 2.325 1.00 0.00 H new TER 76 MET A 5