refinement REFINE positional REFINE B-factor REFINE occupancy REFINE KICK KICK_XYZ randomization of atoms KICK_XYZ REFINE REF_ALL refinement REF_ALL positional REF_ALL refine_all.cmds REF_ALL NCS Applying NCS constraints non-crystallographic similarity Applying NCS constraints NCS CRYST_NCS crystal forms CRYST_NCS B-value Overall B-value refinement refinement Overall B-value refinement individual Individual B-value refinement GEN_SOLVENT GEN_SOLVENT solvent GEN_SOLVENT generate GEN_SOLVENT