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+ -119:sc= 0.0978 (180deg=-0.0247) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 166:sc= -0.48 (180deg=-0.592) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.233 3.998 2.558 1.00 0.00 N ATOM 2 CA TYR A 1 0.498 3.577 1.335 1.00 0.00 C ATOM 3 C TYR A 1 1.432 3.494 0.131 1.00 0.00 C ATOM 4 O TYR A 1 2.622 3.793 0.233 1.00 0.00 O ATOM 5 CB TYR A 1 -0.619 4.588 1.067 1.00 0.00 C ATOM 6 CG TYR A 1 -1.675 4.090 0.107 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.518 3.041 0.450 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.823 4.669 -1.146 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.480 2.583 -0.429 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.782 4.217 -2.031 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.608 3.174 -1.668 1.00 0.00 C ATOM 12 OH TYR A 1 -4.566 2.721 -2.547 1.00 0.00 O ATOM 0 H1 TYR A 1 1.166 3.251 3.278 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.232 4.163 2.323 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.815 4.875 2.929 1.00 0.00 H new ATOM 0 HA TYR A 1 0.078 2.584 1.494 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.095 4.849 2.012 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.181 5.503 0.668 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.420 2.576 1.420 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.178 5.486 -1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.128 1.766 -0.147 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.885 4.678 -3.002 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.525 3.245 -3.374 1.00 0.00 H new ATOM 24 N GLY A 2 0.882 3.088 -1.009 1.00 0.00 N ATOM 25 CA GLY A 2 1.669 2.971 -2.219 1.00 0.00 C ATOM 26 C GLY A 2 1.239 1.802 -3.085 1.00 0.00 C ATOM 27 O GLY A 2 1.544 1.758 -4.276 1.00 0.00 O ATOM 0 H GLY A 2 -0.101 2.837 -1.114 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.585 3.894 -2.793 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.720 2.855 -1.954 1.00 0.00 H new ATOM 31 N GLY A 3 0.525 0.852 -2.485 1.00 0.00 N ATOM 32 CA GLY A 3 0.064 -0.307 -3.226 1.00 0.00 C ATOM 33 C GLY A 3 0.889 -1.545 -2.939 1.00 0.00 C ATOM 34 O GLY A 3 1.116 -2.368 -3.825 1.00 0.00 O ATOM 0 H GLY A 3 0.259 0.865 -1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.979 -0.503 -2.976 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.100 -0.090 -4.294 1.00 0.00 H new ATOM 38 N PHE A 4 1.336 -1.678 -1.696 1.00 0.00 N ATOM 39 CA PHE A 4 2.138 -2.826 -1.291 1.00 0.00 C ATOM 40 C PHE A 4 1.246 -3.956 -0.793 1.00 0.00 C ATOM 41 O PHE A 4 1.502 -5.130 -1.059 1.00 0.00 O ATOM 42 CB PHE A 4 3.130 -2.429 -0.196 1.00 0.00 C ATOM 43 CG PHE A 4 2.534 -1.555 0.871 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.867 -2.113 1.949 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.643 -0.176 0.794 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.317 -1.310 2.931 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.097 0.631 1.773 1.00 0.00 C ATOM 48 CZ PHE A 4 1.433 0.063 2.843 1.00 0.00 C ATOM 0 H PHE A 4 1.157 -1.005 -0.951 1.00 0.00 H new ATOM 0 HA PHE A 4 2.693 -3.174 -2.162 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.527 -3.332 0.267 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.972 -1.908 -0.652 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.776 -3.187 2.023 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.161 0.273 -0.041 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.797 -1.756 3.766 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.189 1.705 1.702 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.005 0.692 3.610 1.00 0.00 H new ATOM 58 N MET A 5 0.197 -3.589 -0.066 1.00 0.00 N ATOM 59 CA MET A 5 -0.739 -4.568 0.475 1.00 0.00 C ATOM 60 C MET A 5 -1.557 -5.212 -0.639 1.00 0.00 C ATOM 61 O MET A 5 -2.249 -4.471 -1.368 1.00 0.00 O ATOM 62 CB MET A 5 -1.671 -3.905 1.490 1.00 0.00 C ATOM 63 CG MET A 5 -2.570 -2.838 0.885 1.00 0.00 C ATOM 64 SD MET A 5 -3.295 -1.753 2.129 1.00 0.00 S ATOM 65 CE MET A 5 -3.125 -0.160 1.329 1.00 0.00 C ATOM 66 OXT MET A 5 -1.498 -6.453 -0.774 1.00 0.00 O ATOM 0 H MET A 5 -0.027 -2.620 0.163 1.00 0.00 H new ATOM 0 HA MET A 5 -0.163 -5.347 0.975 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.292 -4.671 1.955 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.072 -3.457 2.282 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.993 -2.240 0.179 1.00 0.00 H new ATOM 0 HG3 MET A 5 -3.368 -3.319 0.319 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.740 0.575 1.848 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.081 0.153 1.360 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.450 -0.237 0.291 1.00 0.00 H new TER 76 MET A 5