USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=2 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+ -172:sc= 0 (180deg=-0.0289) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -3.251 -5.914 0.698 1.00 1.00 N ATOM 2 CA TYR A 1 -3.968 -4.834 -0.040 1.00 1.00 C ATOM 3 C TYR A 1 -3.129 -4.359 -1.230 1.00 1.00 C ATOM 4 O TYR A 1 -1.959 -4.668 -1.340 1.00 1.00 O ATOM 5 CB TYR A 1 -4.140 -3.707 0.979 1.00 1.00 C ATOM 6 CG TYR A 1 -5.525 -3.118 0.849 1.00 1.00 C ATOM 7 CD1 TYR A 1 -6.632 -3.816 1.346 1.00 1.00 C ATOM 8 CD2 TYR A 1 -5.702 -1.875 0.230 1.00 1.00 C ATOM 9 CE1 TYR A 1 -7.915 -3.271 1.226 1.00 1.00 C ATOM 10 CE2 TYR A 1 -6.985 -1.329 0.110 1.00 1.00 C ATOM 11 CZ TYR A 1 -8.092 -2.027 0.606 1.00 1.00 C ATOM 12 OH TYR A 1 -9.358 -1.490 0.488 1.00 1.00 O ATOM 0 H1 TYR A 1 -3.882 -6.321 1.417 1.00 1.00 H new ATOM 0 H2 TYR A 1 -2.962 -6.657 0.031 1.00 1.00 H new ATOM 0 H3 TYR A 1 -2.409 -5.518 1.161 1.00 1.00 H new ATOM 0 HA TYR A 1 -4.924 -5.171 -0.441 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -3.989 -4.089 1.989 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -3.388 -2.935 0.814 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -6.496 -4.776 1.822 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -4.848 -1.337 -0.155 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -8.769 -3.809 1.611 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -7.121 -0.369 -0.365 1.00 1.00 H new ATOM 0 HH TYR A 1 -9.305 -0.623 0.035 1.00 1.00 H new ATOM 22 N GLY A 2 -3.718 -3.611 -2.122 1.00 1.00 N ATOM 23 CA GLY A 2 -2.955 -3.120 -3.303 1.00 1.00 C ATOM 24 C GLY A 2 -2.949 -1.590 -3.312 1.00 1.00 C ATOM 25 O GLY A 2 -2.894 -0.966 -4.353 1.00 1.00 O ATOM 0 H GLY A 2 -4.695 -3.319 -2.084 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.933 -3.497 -3.270 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -3.405 -3.497 -4.221 1.00 1.00 H new ATOM 29 N GLY A 3 -3.005 -0.979 -2.160 1.00 1.00 N ATOM 30 CA GLY A 3 -3.002 0.511 -2.107 1.00 1.00 C ATOM 31 C GLY A 3 -1.661 1.000 -1.556 1.00 1.00 C ATOM 32 O GLY A 3 -1.125 1.997 -1.996 1.00 1.00 O ATOM 0 H GLY A 3 -3.053 -1.446 -1.254 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.169 0.921 -3.103 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.817 0.865 -1.476 1.00 1.00 H new ATOM 36 N PHE A 4 -1.114 0.305 -0.596 1.00 1.00 N ATOM 37 CA PHE A 4 0.190 0.728 -0.018 1.00 1.00 C ATOM 38 C PHE A 4 1.242 -0.363 -0.231 1.00 1.00 C ATOM 39 O PHE A 4 2.396 -0.085 -0.490 1.00 1.00 O ATOM 40 CB PHE A 4 -0.083 0.929 1.472 1.00 1.00 C ATOM 41 CG PHE A 4 -0.876 -0.243 2.002 1.00 1.00 C ATOM 42 CD1 PHE A 4 -0.215 -1.402 2.425 1.00 1.00 C ATOM 43 CD2 PHE A 4 -2.272 -0.170 2.068 1.00 1.00 C ATOM 44 CE1 PHE A 4 -0.950 -2.489 2.913 1.00 1.00 C ATOM 45 CE2 PHE A 4 -3.007 -1.257 2.557 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.347 -2.415 2.980 1.00 1.00 C ATOM 0 H PHE A 4 -1.516 -0.539 -0.187 1.00 1.00 H new ATOM 0 HA PHE A 4 0.575 1.634 -0.486 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.857 1.021 2.016 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.634 1.856 1.630 1.00 1.00 H new ATOM 0 HD1 PHE A 4 0.862 -1.458 2.375 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.782 0.724 1.742 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -0.440 -3.384 3.238 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -4.084 -1.201 2.607 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.915 -3.252 3.358 1.00 1.00 H new ATOM 56 N MET A 5 0.855 -1.605 -0.122 1.00 1.00 N ATOM 57 CA MET A 5 1.833 -2.712 -0.318 1.00 1.00 C ATOM 58 C MET A 5 2.619 -2.501 -1.615 1.00 1.00 C ATOM 59 O MET A 5 3.818 -2.722 -1.602 1.00 1.00 O ATOM 60 CB MET A 5 0.984 -3.980 -0.405 1.00 1.00 C ATOM 61 CG MET A 5 0.658 -4.474 1.006 1.00 1.00 C ATOM 62 SD MET A 5 1.675 -5.922 1.388 1.00 1.00 S ATOM 63 CE MET A 5 1.233 -6.052 3.139 1.00 1.00 C ATOM 64 OXT MET A 5 2.006 -2.122 -2.600 1.00 1.00 O ATOM 0 H MET A 5 -0.097 -1.901 0.094 1.00 1.00 H new ATOM 0 HA MET A 5 2.563 -2.765 0.490 1.00 1.00 H new ATOM 0 HB2 MET A 5 0.064 -3.777 -0.952 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.520 -4.752 -0.957 1.00 1.00 H new ATOM 0 HG2 MET A 5 0.845 -3.683 1.732 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.399 -4.729 1.078 1.00 1.00 H new ATOM 0 HE1 MET A 5 1.757 -6.897 3.585 1.00 1.00 H new ATOM 0 HE2 MET A 5 1.518 -5.135 3.655 1.00 1.00 H new ATOM 0 HE3 MET A 5 0.157 -6.202 3.233 1.00 1.00 H new TER 74 MET A 5