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+ -124:sc= 0.0956 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -175:sc= 0 (180deg=-0.0296) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.973 -5.365 0.712 1.00 1.00 N ATOM 2 CA TYR A 1 -5.236 -4.541 -0.503 1.00 1.00 C ATOM 3 C TYR A 1 -3.918 -4.196 -1.202 1.00 1.00 C ATOM 4 O TYR A 1 -2.850 -4.545 -0.742 1.00 1.00 O ATOM 5 CB TYR A 1 -5.916 -3.275 0.018 1.00 1.00 C ATOM 6 CG TYR A 1 -6.640 -2.588 -1.116 1.00 1.00 C ATOM 7 CD1 TYR A 1 -7.752 -3.198 -1.707 1.00 1.00 C ATOM 8 CD2 TYR A 1 -6.197 -1.340 -1.574 1.00 1.00 C ATOM 9 CE1 TYR A 1 -8.423 -2.560 -2.758 1.00 1.00 C ATOM 10 CE2 TYR A 1 -6.869 -0.702 -2.624 1.00 1.00 C ATOM 11 CZ TYR A 1 -7.982 -1.313 -3.215 1.00 1.00 C ATOM 12 OH TYR A 1 -8.645 -0.683 -4.249 1.00 1.00 O ATOM 0 H1 TYR A 1 -5.509 -6.254 0.651 1.00 1.00 H new ATOM 0 H2 TYR A 1 -3.957 -5.577 0.774 1.00 1.00 H new ATOM 0 H3 TYR A 1 -5.269 -4.839 1.559 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.854 -5.064 -1.233 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -6.619 -3.528 0.812 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -5.175 -2.603 0.450 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -8.093 -4.160 -1.353 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -5.338 -0.871 -1.118 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -9.281 -3.030 -3.216 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -6.529 0.260 -2.978 1.00 1.00 H new ATOM 0 HH TYR A 1 -8.211 0.174 -4.442 1.00 1.00 H new ATOM 22 N GLY A 2 -3.987 -3.513 -2.312 1.00 1.00 N ATOM 23 CA GLY A 2 -2.742 -3.146 -3.042 1.00 1.00 C ATOM 24 C GLY A 2 -2.639 -1.623 -3.141 1.00 1.00 C ATOM 25 O GLY A 2 -2.154 -1.087 -4.118 1.00 1.00 O ATOM 0 H GLY A 2 -4.853 -3.193 -2.745 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.872 -3.547 -2.523 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -2.749 -3.586 -4.039 1.00 1.00 H new ATOM 29 N GLY A 3 -3.092 -0.922 -2.139 1.00 1.00 N ATOM 30 CA GLY A 3 -3.020 0.567 -2.177 1.00 1.00 C ATOM 31 C GLY A 3 -1.768 1.039 -1.437 1.00 1.00 C ATOM 32 O GLY A 3 -1.385 2.189 -1.518 1.00 1.00 O ATOM 0 H GLY A 3 -3.509 -1.315 -1.295 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -2.996 0.914 -3.210 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.910 0.996 -1.717 1.00 1.00 H new ATOM 36 N PHE A 4 -1.127 0.160 -0.715 1.00 1.00 N ATOM 37 CA PHE A 4 0.098 0.559 0.029 1.00 1.00 C ATOM 38 C PHE A 4 1.305 -0.239 -0.473 1.00 1.00 C ATOM 39 O PHE A 4 2.377 0.297 -0.670 1.00 1.00 O ATOM 40 CB PHE A 4 -0.198 0.226 1.493 1.00 1.00 C ATOM 41 CG PHE A 4 -0.733 -1.182 1.593 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.108 -1.418 1.483 1.00 1.00 C ATOM 43 CD2 PHE A 4 0.147 -2.251 1.799 1.00 1.00 C ATOM 44 CE1 PHE A 4 -2.603 -2.725 1.577 1.00 1.00 C ATOM 45 CE2 PHE A 4 -0.349 -3.558 1.893 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.724 -3.794 1.781 1.00 1.00 C ATOM 0 H PHE A 4 -1.400 -0.817 -0.609 1.00 1.00 H new ATOM 0 HA PHE A 4 0.338 1.614 -0.106 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.709 0.325 2.090 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.924 0.931 1.897 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.787 -0.593 1.326 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.208 -2.068 1.885 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -3.664 -2.908 1.492 1.00 1.00 H new ATOM 0 HE2 PHE A 4 0.329 -4.383 2.052 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.106 -4.802 1.852 1.00 1.00 H new ATOM 56 N MET A 5 1.139 -1.517 -0.679 1.00 1.00 N ATOM 57 CA MET A 5 2.274 -2.347 -1.165 1.00 1.00 C ATOM 58 C MET A 5 2.582 -2.019 -2.629 1.00 1.00 C ATOM 59 O MET A 5 2.971 -2.924 -3.348 1.00 1.00 O ATOM 60 CB MET A 5 1.795 -3.792 -1.026 1.00 1.00 C ATOM 61 CG MET A 5 0.435 -3.947 -1.712 1.00 1.00 C ATOM 62 SD MET A 5 0.559 -5.190 -3.021 1.00 1.00 S ATOM 63 CE MET A 5 -0.344 -6.508 -2.170 1.00 1.00 C ATOM 64 OXT MET A 5 2.422 -0.869 -3.004 1.00 1.00 O ATOM 0 H MET A 5 0.265 -2.021 -0.531 1.00 1.00 H new ATOM 0 HA MET A 5 3.190 -2.166 -0.602 1.00 1.00 H new ATOM 0 HB2 MET A 5 2.520 -4.471 -1.474 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.716 -4.060 0.027 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.320 -4.244 -0.984 1.00 1.00 H new ATOM 0 HG3 MET A 5 0.116 -2.993 -2.131 1.00 1.00 H new ATOM 0 HE1 MET A 5 -0.313 -7.417 -2.771 1.00 1.00 H new ATOM 0 HE2 MET A 5 0.117 -6.698 -1.201 1.00 1.00 H new ATOM 0 HE3 MET A 5 -1.381 -6.204 -2.025 1.00 1.00 H new TER 74 MET A 5