Starting phenix.real_space_refine on Sat Mar 2 14:22:57 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5iqr_8107/03_2024/5iqr_8107_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5iqr_8107/03_2024/5iqr_8107.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5iqr_8107/03_2024/5iqr_8107_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5iqr_8107/03_2024/5iqr_8107_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5iqr_8107/03_2024/5iqr_8107_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5iqr_8107/03_2024/5iqr_8107.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5iqr_8107/03_2024/5iqr_8107.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5iqr_8107/03_2024/5iqr_8107_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5iqr_8107/03_2024/5iqr_8107_updated.pdb" } resolution = 3.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.027 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 3 6.06 5 P 4792 5.49 5 Mg 299 5.21 5 S 183 5.16 5 C 78066 2.51 5 N 28673 2.21 5 O 42503 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ARG 52": "NH1" <-> "NH2" Residue "B ARG 63": "NH1" <-> "NH2" Residue "B GLU 79": "OE1" <-> "OE2" Residue "B ARG 80": "NH1" <-> "NH2" Residue "B ARG 133": "NH1" <-> "NH2" Residue "B GLU 145": "OE1" <-> "OE2" Residue "B ARG 167": "NH1" <-> "NH2" Residue "B ARG 177": "NH1" <-> "NH2" Residue "B ARG 182": "NH1" <-> "NH2" Residue "B ARG 189": "NH1" <-> "NH2" Residue "B GLU 194": "OE1" <-> "OE2" Residue "B GLU 199": "OE1" <-> "OE2" Residue "B ARG 212": "NH1" <-> "NH2" Residue "B GLU 236": "OE1" <-> "OE2" Residue "C ARG 13": "NH1" <-> "NH2" Residue "C GLU 17": "OE1" <-> "OE2" Residue "C GLU 28": "OE1" <-> "OE2" Residue "C GLU 30": "OE1" <-> "OE2" Residue "C ARG 33": "NH1" <-> "NH2" Residue "C ARG 59": "NH1" <-> "NH2" Residue "C GLU 64": "OE1" <-> "OE2" Residue "C GLU 74": "OE1" <-> "OE2" Residue "C ARG 77": "NH1" <-> "NH2" Residue "C GLU 81": "OE1" <-> "OE2" Residue "C ARG 83": "NH1" <-> "NH2" Residue "C GLU 88": "OE1" <-> "OE2" Residue "C GLU 168": "OE1" <-> "OE2" Residue "C ARG 169": "NH1" <-> "NH2" Residue "C GLU 183": "OE1" <-> "OE2" Residue "C ARG 184": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D GLU 25": "OE1" <-> "OE2" Residue "D ARG 44": "NH1" <-> "NH2" Residue "D ARG 49": "NH1" <-> "NH2" Residue "D ARG 61": "NH1" <-> "NH2" Residue "D ARG 88": "NH1" <-> "NH2" Residue "D TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 102": "NH1" <-> "NH2" Residue "D GLU 152": "OE1" <-> "OE2" Residue "D ARG 162": "NH1" <-> "NH2" Residue "D ARG 170": "NH1" <-> "NH2" Residue "E GLU 19": "OE1" <-> "OE2" Residue "E GLU 32": "OE1" <-> "OE2" Residue "E GLU 42": "OE1" <-> "OE2" Residue "E ARG 71": "NH1" <-> "NH2" Residue "E ARG 92": "NH1" <-> "NH2" Residue "E GLU 94": "OE1" <-> "OE2" Residue "E GLU 98": "OE1" <-> "OE2" Residue "E ARG 102": "NH1" <-> "NH2" Residue "E ARG 110": "NH1" <-> "NH2" Residue "E ARG 112": "NH1" <-> "NH2" Residue "E ARG 115": "NH1" <-> "NH2" Residue "E ARG 133": "NH1" <-> "NH2" Residue "E GLU 134": "OE1" <-> "OE2" Residue "E GLU 140": "OE1" <-> "OE2" Residue "E ARG 148": "NH1" <-> "NH2" Residue "E GLU 164": "OE1" <-> "OE2" Residue "E GLU 165": "OE1" <-> "OE2" Residue "F ARG 3": "NH1" <-> "NH2" Residue "F GLU 32": "OE1" <-> "OE2" Residue "F GLU 124": "OE1" <-> "OE2" Residue "F GLU 130": "OE1" <-> "OE2" Residue "F ARG 153": "NH1" <-> "NH2" Residue "F ARG 163": "NH1" <-> "NH2" Residue "F ARG 170": "NH1" <-> "NH2" Residue "F GLU 173": "OE1" <-> "OE2" Residue "J GLU 9": "OE1" <-> "OE2" Residue "J ARG 13": "NH1" <-> "NH2" Residue "J GLU 31": "OE1" <-> "OE2" Residue "J ARG 37": "NH1" <-> "NH2" Residue "J GLU 91": "OE1" <-> "OE2" Residue "J ARG 96": "NH1" <-> "NH2" Residue "J ARG 120": "NH1" <-> "NH2" Residue "K ARG 17": "NH1" <-> "NH2" Residue "K ARG 18": "NH1" <-> "NH2" Residue "K GLU 92": "OE1" <-> "OE2" Residue "K ARG 98": "NH1" <-> "NH2" Residue "L GLU 10": "OE1" <-> "OE2" Residue "L ARG 21": "NH1" <-> "NH2" Residue "L ARG 33": "NH1" <-> "NH2" Residue "L ARG 41": "NH1" <-> "NH2" Residue "L ARG 47": "NH1" <-> "NH2" Residue "L GLU 51": "OE1" <-> "OE2" Residue "L ARG 60": "NH1" <-> "NH2" Residue "L GLU 76": "OE1" <-> "OE2" Residue "L ARG 78": "NH1" <-> "NH2" Residue "L GLU 106": "OE1" <-> "OE2" Residue "L ARG 126": "NH1" <-> "NH2" Residue "M ARG 10": "NH1" <-> "NH2" Residue "M ARG 18": "NH1" <-> "NH2" Residue "M ARG 40": "NH1" <-> "NH2" Residue "M ARG 44": "NH1" <-> "NH2" Residue "M GLU 47": "OE1" <-> "OE2" Residue "M ARG 50": "NH1" <-> "NH2" Residue "M ARG 55": "NH1" <-> "NH2" Residue "M GLU 75": "OE1" <-> "OE2" Residue "M GLU 90": "OE1" <-> "OE2" Residue "M GLU 104": "OE1" <-> "OE2" Residue "M ARG 114": "NH1" <-> "NH2" Residue "N ARG 8": "NH1" <-> "NH2" Residue "N ARG 12": "NH1" <-> "NH2" Residue "N ARG 17": "NH1" <-> "NH2" Residue "N ARG 22": "NH1" <-> "NH2" Residue "N GLU 43": "OE1" <-> "OE2" Residue "N ARG 46": "NH1" <-> "NH2" Residue "N ARG 63": "NH1" <-> "NH2" Residue "N ARG 64": "NH1" <-> "NH2" Residue "N ARG 69": "NH1" <-> "NH2" Residue "N GLU 74": "OE1" <-> "OE2" Residue "N PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 82": "OE1" <-> "OE2" Residue "N ARG 96": "NH1" <-> "NH2" Residue "N GLU 114": "OE1" <-> "OE2" Residue "N ARG 118": "NH1" <-> "NH2" Residue "O ARG 10": "NH1" <-> "NH2" Residue "O ARG 16": "NH1" <-> "NH2" Residue "O ARG 25": "NH1" <-> "NH2" Residue "O GLU 46": "OE1" <-> "OE2" Residue "O ARG 81": "NH1" <-> "NH2" Residue "O ARG 94": "NH1" <-> "NH2" Residue "O ARG 102": "NH1" <-> "NH2" Residue "O ARG 111": "NH1" <-> "NH2" Residue "O PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 11": "OE1" <-> "OE2" Residue "P ARG 21": "NH1" <-> "NH2" Residue "P ARG 39": "NH1" <-> "NH2" Residue "P GLU 44": "OE1" <-> "OE2" Residue "P ARG 62": "NH1" <-> "NH2" Residue "P GLU 68": "OE1" <-> "OE2" Residue "P GLU 71": "OE1" <-> "OE2" Residue "P ARG 89": "NH1" <-> "NH2" Residue "P ARG 101": "NH1" <-> "NH2" Residue "P GLU 102": "OE1" <-> "OE2" Residue "P ARG 109": "NH1" <-> "NH2" Residue "Q ARG 3": "NH1" <-> "NH2" Residue "Q ARG 6": "NH1" <-> "NH2" Residue "Q ARG 13": "NH1" <-> "NH2" Residue "Q ARG 33": "NH1" <-> "NH2" Residue "Q ARG 48": "NH1" <-> "NH2" Residue "Q ARG 70": "NH1" <-> "NH2" Residue "Q GLU 111": "OE1" <-> "OE2" Residue "R GLU 16": "OE1" <-> "OE2" Residue "R ARG 21": "NH1" <-> "NH2" Residue "R GLU 23": "OE1" <-> "OE2" Residue "R GLU 31": "OE1" <-> "OE2" Residue "R ARG 68": "NH1" <-> "NH2" Residue "R GLU 70": "OE1" <-> "OE2" Residue "R ARG 78": "NH1" <-> "NH2" Residue "R ARG 79": "NH1" <-> "NH2" Residue "R ARG 84": "NH1" <-> "NH2" Residue "S GLU 2": "OE1" <-> "OE2" Residue "S GLU 52": "OE1" <-> "OE2" Residue "S GLU 59": "OE1" <-> "OE2" Residue "S GLU 78": "OE1" <-> "OE2" Residue "S ARG 84": "NH1" <-> "NH2" Residue "S ARG 88": "NH1" <-> "NH2" Residue "S ARG 95": "NH1" <-> "NH2" Residue "S ARG 110": "NH1" <-> "NH2" Residue "T GLU 4": "OE1" <-> "OE2" Residue "T GLU 52": "OE1" <-> "OE2" Residue "T GLU 56": "OE1" <-> "OE2" Residue "T ARG 69": "NH1" <-> "NH2" Residue "T TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 6": "NH1" <-> "NH2" Residue "U GLU 10": "OE1" <-> "OE2" Residue "U ARG 82": "NH1" <-> "NH2" Residue "U ARG 86": "NH1" <-> "NH2" Residue "U GLU 88": "OE1" <-> "OE2" Residue "U ARG 94": "NH1" <-> "NH2" Residue "U GLU 101": "OE1" <-> "OE2" Residue "V GLU 55": "OE1" <-> "OE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W GLU 83": "OE1" <-> "OE2" Residue "X ARG 3": "NH1" <-> "NH2" Residue "X ARG 11": "NH1" <-> "NH2" Residue "X ARG 18": "NH1" <-> "NH2" Residue "X ARG 37": "NH1" <-> "NH2" Residue "X GLU 43": "OE1" <-> "OE2" Residue "X ARG 50": "NH1" <-> "NH2" Residue "X ARG 57": "NH1" <-> "NH2" Residue "X ARG 74": "NH1" <-> "NH2" Residue "X GLU 76": "OE1" <-> "OE2" Residue "Y GLU 5": "OE1" <-> "OE2" Residue "Y GLU 12": "OE1" <-> "OE2" Residue "Y GLU 17": "OE1" <-> "OE2" Residue "Y ARG 29": "NH1" <-> "NH2" Residue "Y ARG 47": "NH1" <-> "NH2" Residue "Y ARG 52": "NH1" <-> "NH2" Residue "Y GLU 59": "OE1" <-> "OE2" Residue "Z ARG 11": "NH1" <-> "NH2" Residue "Z ARG 30": "NH1" <-> "NH2" Residue "Z GLU 37": "OE1" <-> "OE2" Residue "Z ARG 45": "NH1" <-> "NH2" Residue "Z GLU 59": "OE1" <-> "OE2" Residue "a ARG 49": "NH1" <-> "NH2" Residue "a ARG 56": "NH1" <-> "NH2" Residue "b ARG 10": "NH1" <-> "NH2" Residue "b ARG 16": "NH1" <-> "NH2" Residue "b ARG 52": "NH1" <-> "NH2" Residue "c GLU 32": "OE1" <-> "OE2" Residue "c GLU 35": "OE1" <-> "OE2" Residue "c ARG 44": "NH1" <-> "NH2" Residue "d ARG 3": "NH1" <-> "NH2" Residue "d ARG 12": "NH1" <-> "NH2" Residue "d ARG 14": "NH1" <-> "NH2" Residue "d ARG 19": "NH1" <-> "NH2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ARG 33": "NH1" <-> "NH2" Residue "d ARG 41": "NH1" <-> "NH2" Residue "e ARG 13": "NH1" <-> "NH2" Residue "e ARG 30": "NH1" <-> "NH2" Residue "e ARG 40": "NH1" <-> "NH2" Residue "e ARG 42": "NH1" <-> "NH2" Residue "f ARG 24": "NH1" <-> "NH2" Residue "g GLU 44": "OE1" <-> "OE2" Residue "g ARG 74": "NH1" <-> "NH2" Residue "g GLU 133": "OE1" <-> "OE2" Residue "g ARG 139": "NH1" <-> "NH2" Residue "g ARG 225": "NH1" <-> "NH2" Residue "h TYR 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 58": "OE1" <-> "OE2" Residue "h GLU 82": "OE1" <-> "OE2" Residue "h GLU 110": "OE1" <-> "OE2" Residue "h GLU 125": "OE1" <-> "OE2" Residue "h ARG 127": "NH1" <-> "NH2" Residue "h ARG 131": "NH1" <-> "NH2" Residue "h ARG 143": "NH1" <-> "NH2" Residue "h GLU 170": "OE1" <-> "OE2" Residue "h GLU 188": "OE1" <-> "OE2" Residue "h GLU 206": "OE1" <-> "OE2" Residue "i GLU 35": "OE1" <-> "OE2" Residue "i ARG 81": "NH1" <-> "NH2" Residue "i GLU 147": "OE1" <-> "OE2" Residue "i GLU 160": "OE1" <-> "OE2" Residue "i GLU 163": "OE1" <-> "OE2" Residue "i GLU 166": "OE1" <-> "OE2" Residue "i GLU 172": "OE1" <-> "OE2" Residue "i GLU 202": "OE1" <-> "OE2" Residue "j GLU 10": "OE1" <-> "OE2" Residue "j GLU 55": "OE1" <-> "OE2" Residue "j GLU 101": "OE1" <-> "OE2" Residue "j GLU 145": "OE1" <-> "OE2" Residue "j ARG 157": "NH1" <-> "NH2" Residue "k ARG 45": "NH1" <-> "NH2" Residue "k GLU 69": "OE1" <-> "OE2" Residue "k GLU 98": "OE1" <-> "OE2" Residue "l GLU 21": "OE1" <-> "OE2" Residue "l GLU 40": "OE1" <-> "OE2" Residue "l GLU 63": "OE1" <-> "OE2" Residue "l GLU 106": "OE1" <-> "OE2" Residue "l GLU 123": "OE1" <-> "OE2" Residue "l GLU 146": "OE1" <-> "OE2" Residue "m GLU 42": "OE1" <-> "OE2" Residue "m GLU 43": "OE1" <-> "OE2" Residue "m GLU 52": "OE1" <-> "OE2" Residue "m GLU 58": "OE1" <-> "OE2" Residue "m GLU 73": "OE1" <-> "OE2" Residue "m GLU 91": "OE1" <-> "OE2" Residue "m GLU 124": "OE1" <-> "OE2" Residue "n ARG 11": "NH1" <-> "NH2" Residue "n ARG 119": "NH1" <-> "NH2" Residue "n ARG 124": "NH1" <-> "NH2" Residue "o GLU 27": "OE1" <-> "OE2" Residue "o ARG 45": "NH1" <-> "NH2" Residue "o GLU 78": "OE1" <-> "OE2" Residue "p ARG 69": "NH1" <-> "NH2" Residue "p GLU 76": "OE1" <-> "OE2" Residue "p GLU 83": "OE1" <-> "OE2" Residue "p ARG 93": "NH1" <-> "NH2" Residue "q GLU 25": "OE1" <-> "OE2" Residue "q ARG 56": "NH1" <-> "NH2" Residue "q GLU 62": "OE1" <-> "OE2" Residue "q GLU 70": "OE1" <-> "OE2" Residue "q GLU 76": "OE1" <-> "OE2" Residue "r ARG 29": "NH1" <-> "NH2" Residue "r GLU 50": "OE1" <-> "OE2" Residue "r ARG 70": "NH1" <-> "NH2" Residue "r ARG 87": "NH1" <-> "NH2" Residue "s GLU 26": "OE1" <-> "OE2" Residue "s GLU 39": "OE1" <-> "OE2" Residue "s ARG 65": "NH1" <-> "NH2" Residue "s ARG 85": "NH1" <-> "NH2" Residue "t GLU 6": "OE1" <-> "OE2" Residue "t GLU 14": "OE1" <-> "OE2" Residue "t ARG 17": "NH1" <-> "NH2" Residue "t GLU 26": "OE1" <-> "OE2" Residue "t ARG 77": "NH1" <-> "NH2" Residue "t ARG 89": "NH1" <-> "NH2" Residue "u ARG 28": "NH1" <-> "NH2" Residue "u GLU 34": "OE1" <-> "OE2" Residue "u GLU 45": "OE1" <-> "OE2" Residue "u GLU 47": "OE1" <-> "OE2" Residue "u GLU 48": "OE1" <-> "OE2" Residue "v GLU 18": "OE1" <-> "OE2" Residue "v GLU 49": "OE1" <-> "OE2" Residue "v GLU 52": "OE1" <-> "OE2" Residue "v GLU 63": "OE1" <-> "OE2" Residue "v ARG 65": "NH1" <-> "NH2" Residue "v GLU 80": "OE1" <-> "OE2" Residue "w GLU 15": "OE1" <-> "OE2" Residue "w GLU 20": "OE1" <-> "OE2" Residue "x GLU 20": "OE1" <-> "OE2" Residue "x GLU 65": "OE1" <-> "OE2" Residue "z GLU 8": "OE1" <-> "OE2" Residue "z GLU 39": "OE1" <-> "OE2" Residue "z GLU 44": "OE1" <-> "OE2" Residue "8 GLU 18": "OE1" <-> "OE2" Residue "8 GLU 37": "OE1" <-> "OE2" Residue "8 ARG 58": "NH1" <-> "NH2" Residue "8 ARG 77": "NH1" <-> "NH2" Residue "8 GLU 92": "OE1" <-> "OE2" Residue "8 ARG 96": "NH1" <-> "NH2" Residue "8 ARG 111": "NH1" <-> "NH2" Residue "8 ARG 117": "NH1" <-> "NH2" Residue "8 ARG 136": "NH1" <-> "NH2" Residue "8 ARG 137": "NH1" <-> "NH2" Residue "8 ARG 147": "NH1" <-> "NH2" Residue "8 ARG 156": "NH1" <-> "NH2" Residue "8 ARG 161": "NH1" <-> "NH2" Residue "8 GLU 170": "OE1" <-> "OE2" Residue "8 ARG 171": "NH1" <-> "NH2" Residue "8 GLU 177": "OE1" <-> "OE2" Residue "8 ARG 188": "NH1" <-> "NH2" Residue "8 ARG 204": "NH1" <-> "NH2" Residue "8 ARG 213": "NH1" <-> "NH2" Residue "8 GLU 220": "OE1" <-> "OE2" Residue "8 ARG 221": "NH1" <-> "NH2" Residue "8 ARG 222": "NH1" <-> "NH2" Residue "8 ARG 225": "NH1" <-> "NH2" Residue "8 GLU 230": "OE1" <-> "OE2" Residue "8 ARG 237": "NH1" <-> "NH2" Residue "8 GLU 239": "OE1" <-> "OE2" Residue "8 GLU 243": "OE1" <-> "OE2" Residue "8 GLU 248": "OE1" <-> "OE2" Residue "8 ARG 252": "NH1" <-> "NH2" Residue "8 ARG 261": "NH1" <-> "NH2" Residue "8 ARG 277": "NH1" <-> "NH2" Residue "8 ARG 280": "NH1" <-> "NH2" Residue "8 ARG 285": "NH1" <-> "NH2" Residue "8 ARG 301": "NH1" <-> "NH2" Residue "8 GLU 306": "OE1" <-> "OE2" Residue "8 GLU 335": "OE1" <-> "OE2" Residue "8 ARG 339": "NH1" <-> "NH2" Residue "8 GLU 345": "OE1" <-> "OE2" Residue "8 ARG 447": "NH1" <-> "NH2" Residue "8 GLU 462": "OE1" <-> "OE2" Residue "8 ARG 489": "NH1" <-> "NH2" Residue "8 ARG 497": "NH1" <-> "NH2" Residue "8 ARG 596": "NH1" <-> "NH2" Residue "8 GLU 600": "OE1" <-> "OE2" Residue "8 ARG 611": "NH1" <-> "NH2" Residue "8 GLU 620": "OE1" <-> "OE2" Residue "8 GLU 639": "OE1" <-> "OE2" Residue "8 GLU 650": "OE1" <-> "OE2" Residue "8 ARG 651": "NH1" <-> "NH2" Residue "8 GLU 659": "OE1" <-> "OE2" Residue "8 ARG 670": "NH1" <-> "NH2" Residue "8 ARG 676": "NH1" <-> "NH2" Residue "8 ARG 681": "NH1" <-> "NH2" Residue "8 ARG 700": "NH1" <-> "NH2" Residue "8 ARG 724": "NH1" <-> "NH2" Residue "8 ARG 740": "NH1" <-> "NH2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 154519 Number of models: 1 Model: "" Number of chains: 74 Chain: "B" Number of atoms: 2082 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2082 Classifications: {'peptide': 271} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "C" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "D" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "E" Number of atoms: 1410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1410 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "F" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "G" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "H" Number of atoms: 988 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 988 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "I" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "J" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "K" Number of atoms: 946 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 946 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 5, 'TRANS': 117} Chain: "L" Number of atoms: 1053 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1053 Classifications: {'peptide': 144} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 139} Chain: "M" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "N" Number of atoms: 960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 960 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "O" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "P" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "Q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "R" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "S" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "T" Number of atoms: 738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 738 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "U" Number of atoms: 779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 779 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "V" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "W" Number of atoms: 588 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 588 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 75} Chain: "X" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "Y" Number of atoms: 501 Number of conformers: 1 Conformer: "" Number of residues, atoms: 62, 501 Classifications: {'peptide': 62} Modifications used: {'COO': 1} Link IDs: {'TRANS': 61} Chain: "Z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "a" Number of atoms: 522 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 522 Classifications: {'peptide': 66} Link IDs: {'PTRANS': 2, 'TRANS': 63} Chain: "b" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "c" Number of atoms: 409 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 409 Classifications: {'peptide': 50} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "d" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "e" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "f" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "g" Number of atoms: 1753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 224, 1753 Classifications: {'peptide': 224} Link IDs: {'PTRANS': 7, 'TRANS': 216} Chain: "h" Number of atoms: 1628 Number of conformers: 1 Conformer: "" Number of residues, atoms: 207, 1628 Classifications: {'peptide': 207} Link IDs: {'PTRANS': 7, 'TRANS': 199} Chain: "i" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "j" Number of atoms: 1156 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1156 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "k" Number of atoms: 817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 817 Classifications: {'peptide': 100} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "l" Number of atoms: 1181 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1181 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "m" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "n" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "o" Number of atoms: 786 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 786 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "p" Number of atoms: 877 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 877 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 109} Chain: "q" Number of atoms: 957 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 957 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'D2T:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "r" Number of atoms: 883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 883 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "s" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 805 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "t" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "u" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "v" Number of atoms: 648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 648 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "w" Number of atoms: 539 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 539 Classifications: {'peptide': 65} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "x" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 658 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "y" Number of atoms: 670 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 670 Classifications: {'peptide': 86} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 84} Chain: "z" Number of atoms: 465 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 465 Classifications: {'peptide': 56} Link IDs: {'PTRANS': 2, 'TRANS': 53} Chain: "1" Number of atoms: 62356 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2904, 62356 Classifications: {'RNA': 2904} Modifications used: {'rna2p': 6, 'rna2p_pur': 282, 'rna2p_pyr': 157, 'rna3p': 16, 'rna3p_pur': 1385, 'rna3p_pyr': 1058} Link IDs: {'rna2p': 445, 'rna3p': 2458} Chain breaks: 8 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 9 Chain: "2" Number of atoms: 32907 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1533, 32907 Classifications: {'RNA': 1533} Modifications used: {'rna2p': 1, 'rna2p_pur': 117, 'rna2p_pyr': 87, 'rna3p': 10, 'rna3p_pur': 751, 'rna3p_pyr': 566} Link IDs: {'rna2p': 204, 'rna3p': 1328} Chain breaks: 4 Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 37 Unresolved non-hydrogen dihedrals: 14 Unresolved non-hydrogen chiralities: 2 Chain: "3" Number of atoms: 2529 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 2529 Classifications: {'RNA': 118} Modifications used: {'rna2p_pur': 7, 'rna2p_pyr': 6, 'rna3p_pur': 57, 'rna3p_pyr': 48} Link IDs: {'rna2p': 13, 'rna3p': 104} Chain: "4" Number of atoms: 1619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 1619 Classifications: {'RNA': 76} Modifications used: {'5*END': 1, 'rna2p_pur': 5, 'rna2p_pyr': 7, 'rna3p_pur': 34, 'rna3p_pyr': 30} Link IDs: {'rna2p': 11, 'rna3p': 64} Chain breaks: 1 Chain: "5" Number of atoms: 1639 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1639 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p': 2, 'rna2p_pur': 7, 'rna2p_pyr': 7, 'rna3p': 3, 'rna3p_pur': 31, 'rna3p_pyr': 27} Link IDs: {'rna2p': 16, 'rna3p': 60} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 3 Chain: "6" Number of atoms: 1637 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 1637 Classifications: {'RNA': 76} Modifications used: {'p5*END': 1, 'rna2p': 5, 'rna2p_pur': 7, 'rna2p_pyr': 5, 'rna3p': 3, 'rna3p_pur': 30, 'rna3p_pyr': 25} Link IDs: {'rna2p': 16, 'rna3p': 59} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 5 Chain: "7" Number of atoms: 211 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 211 Classifications: {'RNA': 10} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 4, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 8} Chain: "8" Number of atoms: 4792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 615, 4792 Classifications: {'peptide': 615} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 23, 'TRANS': 591} Chain breaks: 5 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 76 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 45 Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "N" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "U" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "f" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "r" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "s" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "1" Number of atoms: 220 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 220 Unusual residues: {' MG': 220} Classifications: {'undetermined': 220} Link IDs: {None: 219} Chain: "2" Number of atoms: 106 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 106 Unusual residues: {' MG': 64, 'PAR': 1} Classifications: {'undetermined': 65} Link IDs: {None: 64} Chain: "3" Number of atoms: 6 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 6 Unusual residues: {' MG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Chain: "5" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Classifications: {'peptide': 1} Chain: "8" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MG': 1, ' ZN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 25217 SG CYS a 16 113.687 113.942 227.131 1.00177.28 S ATOM 25229 SG CYS a 18 114.234 110.532 227.497 1.00192.97 S ATOM 25371 SG CYS a 37 117.749 112.959 225.790 1.00145.58 S ATOM 25392 SG CYS a 40 115.991 110.314 224.256 1.00160.57 S ATOM 27428 SG CYS f 11 177.553 94.069 140.029 1.00 93.35 S ATOM 27453 SG CYS f 14 177.808 97.261 138.835 1.00 79.62 S ATOM 27556 SG CYS f 27 178.597 94.286 136.586 1.00 80.36 S ATOM A1519 SG CYS 8 612 138.942 87.017 178.894 1.00145.47 S ATOM A151F SG CYS 8 613 142.332 85.060 177.283 1.00166.51 S ATOM A156L SG CYS 8 638 142.228 85.695 180.662 1.00198.45 S Residues with excluded nonbonded symmetry interactions: 1 residue: pdb="MG MG 13141 " occ=0.50 Time building chain proxies: 56.03, per 1000 atoms: 0.36 Number of scatterers: 154519 At special positions: 0 Unit cell: (245.22, 261.3, 247.9, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 3 29.99 S 183 16.00 P 4792 15.00 Mg 299 11.99 O 42503 8.00 N 28673 7.00 C 78066 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 69.12 Conformation dependent library (CDL) restraints added in 8.0 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN 8 802 " pdb="ZN ZN 8 802 " - pdb=" SG CYS 8 612 " pdb="ZN ZN 8 802 " - pdb=" SG CYS 8 613 " pdb="ZN ZN 8 802 " - pdb=" SG CYS 8 638 " pdb=" ZN a 100 " pdb="ZN ZN a 100 " - pdb=" SG CYS a 16 " pdb="ZN ZN a 100 " - pdb=" SG CYS a 40 " pdb="ZN ZN a 100 " - pdb=" SG CYS a 18 " pdb="ZN ZN a 100 " - pdb=" SG CYS a 37 " pdb=" ZN f 101 " pdb="ZN ZN f 101 " - pdb=" SG CYS f 27 " pdb="ZN ZN f 101 " - pdb=" SG CYS f 11 " pdb="ZN ZN f 101 " - pdb=" ND1 HIS f 33 " pdb="ZN ZN f 101 " - pdb=" SG CYS f 14 " Number of angles added : 9 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 12088 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 218 helices and 74 sheets defined 42.0% alpha, 17.9% beta 1577 base pairs and 2325 stacking pairs defined. Time for finding SS restraints: 78.82 Creating SS restraints... Processing helix chain 'B' and resid 10 through 17 removed outlier: 7.667A pdb=" N HIS B 15 " --> pdb=" O PRO B 11 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N VAL B 16 " --> pdb=" O GLY B 12 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N VAL B 17 " --> pdb=" O ARG B 13 " (cutoff:3.500A) Processing helix chain 'B' and resid 30 through 35 removed outlier: 5.399A pdb=" N GLU B 35 " --> pdb=" O ALA B 31 " (cutoff:3.500A) Processing helix chain 'B' and resid 131 through 136 Proline residue: B 136 - end of helix Processing helix chain 'B' and resid 207 through 215 removed outlier: 3.642A pdb=" N ALA B 211 " --> pdb=" O LYS B 207 " (cutoff:3.500A) Processing helix chain 'B' and resid 221 through 226 removed outlier: 3.730A pdb=" N MET B 225 " --> pdb=" O ARG B 221 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N ASN B 226 " --> pdb=" O GLY B 222 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 221 through 226' Processing helix chain 'B' and resid 260 through 268 removed outlier: 6.175A pdb=" N ASP B 264 " --> pdb=" O ASN B 260 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N LYS B 265 " --> pdb=" O LYS B 261 " (cutoff:3.500A) removed outlier: 5.621A pdb=" N PHE B 266 " --> pdb=" O ARG B 262 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N VAL B 268 " --> pdb=" O ASP B 264 " (cutoff:3.500A) Processing helix chain 'B' and resid 197 through 202 removed outlier: 3.897A pdb=" N MET B 201 " --> pdb=" O ALA B 198 " (cutoff:3.500A) Processing helix chain 'C' and resid 61 through 72 Processing helix chain 'C' and resid 98 through 103 removed outlier: 4.222A pdb=" N ALA C 102 " --> pdb=" O VAL C 98 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N ASP C 103 " --> pdb=" O GLU C 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 98 through 103' Processing helix chain 'C' and resid 120 through 125 Processing helix chain 'C' and resid 39 through 44 Processing helix chain 'D' and resid 24 through 41 removed outlier: 5.235A pdb=" N GLN D 41 " --> pdb=" O ALA D 37 " (cutoff:3.500A) Processing helix chain 'D' and resid 48 through 53 removed outlier: 5.853A pdb=" N THR D 53 " --> pdb=" O ARG D 49 " (cutoff:3.500A) Processing helix chain 'D' and resid 97 through 116 Processing helix chain 'D' and resid 130 through 142 removed outlier: 3.831A pdb=" N LEU D 134 " --> pdb=" O LYS D 130 " (cutoff:3.500A) Processing helix chain 'D' and resid 154 through 165 removed outlier: 4.479A pdb=" N ASN D 163 " --> pdb=" O LEU D 159 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N LEU D 164 " --> pdb=" O ALA D 160 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N HIS D 165 " --> pdb=" O ALA D 161 " (cutoff:3.500A) Processing helix chain 'D' and resid 176 through 184 removed outlier: 5.676A pdb=" N ASP D 184 " --> pdb=" O LEU D 180 " (cutoff:3.500A) Processing helix chain 'D' and resid 189 through 201 Processing helix chain 'D' and resid 16 through 21 Processing helix chain 'E' and resid 2 through 21 removed outlier: 4.905A pdb=" N VAL E 13 " --> pdb=" O LYS E 9 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N LYS E 14 " --> pdb=" O ASP E 10 " (cutoff:3.500A) Processing helix chain 'E' and resid 42 through 47 removed outlier: 4.296A pdb=" N ASP E 46 " --> pdb=" O GLU E 42 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS E 47 " --> pdb=" O ALA E 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 42 through 47' Processing helix chain 'E' and resid 48 through 62 Processing helix chain 'E' and resid 93 through 105 Processing helix chain 'E' and resid 106 through 111 removed outlier: 3.602A pdb=" N ARG E 110 " --> pdb=" O ILE E 106 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE E 111 " --> pdb=" O ALA E 107 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 106 through 111' Processing helix chain 'E' and resid 142 through 147 removed outlier: 6.178A pdb=" N ASP E 147 " --> pdb=" O TYR E 143 " (cutoff:3.500A) Processing helix chain 'E' and resid 162 through 174 removed outlier: 3.699A pdb=" N ASP E 174 " --> pdb=" O LEU E 170 " (cutoff:3.500A) Processing helix chain 'E' and resid 134 through 139 Proline residue: E 139 - end of helix Processing helix chain 'F' and resid 2 through 8 removed outlier: 3.790A pdb=" N ALA F 7 " --> pdb=" O ARG F 3 " (cutoff:3.500A) Proline residue: F 8 - end of helix Processing helix chain 'F' and resid 60 through 81 removed outlier: 4.212A pdb=" N GLN F 64 " --> pdb=" O ASP F 60 " (cutoff:3.500A) Processing helix chain 'F' and resid 137 through 153 removed outlier: 3.995A pdb=" N ARG F 152 " --> pdb=" O LEU F 148 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 28 Processing helix chain 'G' and resid 29 through 34 Processing helix chain 'G' and resid 40 through 50 removed outlier: 5.171A pdb=" N ILE G 44 " --> pdb=" O THR G 40 " (cutoff:3.500A) Processing helix chain 'G' and resid 51 through 73 removed outlier: 5.017A pdb=" N ALA G 56 " --> pdb=" O ALA G 52 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N LYS G 57 " --> pdb=" O GLU G 53 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASN G 73 " --> pdb=" O ALA G 69 " (cutoff:3.500A) Processing helix chain 'G' and resid 95 through 107 removed outlier: 4.142A pdb=" N ILE G 99 " --> pdb=" O GLY G 95 " (cutoff:3.500A) Processing helix chain 'G' and resid 111 through 116 removed outlier: 4.142A pdb=" N VAL G 115 " --> pdb=" O ALA G 111 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N ARG G 116 " --> pdb=" O LYS G 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 111 through 116' Processing helix chain 'H' and resid 3 through 22 removed outlier: 4.246A pdb=" N ASP H 7 " --> pdb=" O LEU H 3 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLY H 21 " --> pdb=" O GLU H 17 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N ALA H 22 " --> pdb=" O VAL H 18 " (cutoff:3.500A) Processing helix chain 'H' and resid 33 through 48 removed outlier: 3.521A pdb=" N MET H 38 " --> pdb=" O THR H 34 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N THR H 39 " --> pdb=" O VAL H 35 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU H 40 " --> pdb=" O ASP H 36 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ARG H 42 " --> pdb=" O MET H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 62 through 71 removed outlier: 3.588A pdb=" N THR H 67 " --> pdb=" O ALA H 63 " (cutoff:3.500A) Proline residue: H 68 - end of helix removed outlier: 4.004A pdb=" N CYS H 71 " --> pdb=" O THR H 67 " (cutoff:3.500A) Processing helix chain 'H' and resid 74 through 79 removed outlier: 3.699A pdb=" N GLY H 78 " --> pdb=" O ASP H 74 " (cutoff:3.500A) Proline residue: H 79 - end of helix No H-bonds generated for 'chain 'H' and resid 74 through 79' Processing helix chain 'H' and resid 94 through 106 removed outlier: 3.678A pdb=" N GLU H 98 " --> pdb=" O ARG H 94 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N PHE H 99 " --> pdb=" O LEU H 95 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ALA H 100 " --> pdb=" O PHE H 96 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N PHE H 106 " --> pdb=" O ALA H 102 " (cutoff:3.500A) Processing helix chain 'H' and resid 109 through 114 removed outlier: 6.499A pdb=" N ALA H 112 " --> pdb=" O LYS H 109 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU H 114 " --> pdb=" O ALA H 111 " (cutoff:3.500A) Processing helix chain 'I' and resid 23 through 29 removed outlier: 4.535A pdb=" N LEU I 27 " --> pdb=" O VAL I 23 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLY I 28 " --> pdb=" O GLY I 24 " (cutoff:3.500A) Processing helix chain 'I' and resid 33 through 49 removed outlier: 4.632A pdb=" N PHE I 37 " --> pdb=" O ASN I 33 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N CYS I 38 " --> pdb=" O ILE I 34 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LYS I 39 " --> pdb=" O MET I 35 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ALA I 40 " --> pdb=" O GLU I 36 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N PHE I 41 " --> pdb=" O PHE I 37 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA I 43 " --> pdb=" O LYS I 39 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N LYS I 44 " --> pdb=" O ALA I 40 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N THR I 45 " --> pdb=" O PHE I 41 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N SER I 47 " --> pdb=" O ALA I 43 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ILE I 48 " --> pdb=" O LYS I 44 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU I 49 " --> pdb=" O THR I 45 " (cutoff:3.500A) Processing helix chain 'I' and resid 74 through 82 removed outlier: 4.637A pdb=" N LYS I 80 " --> pdb=" O ALA I 76 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N LYS I 81 " --> pdb=" O VAL I 77 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 114 removed outlier: 3.610A pdb=" N LEU I 105 " --> pdb=" O SER I 101 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N THR I 111 " --> pdb=" O GLU I 107 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N LYS I 112 " --> pdb=" O ILE I 108 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA I 113 " --> pdb=" O ALA I 109 " (cutoff:3.500A) removed outlier: 5.461A pdb=" N ALA I 114 " --> pdb=" O GLN I 110 " (cutoff:3.500A) Processing helix chain 'I' and resid 120 through 136 removed outlier: 3.564A pdb=" N MET I 124 " --> pdb=" O ASP I 120 " (cutoff:3.500A) Processing helix chain 'J' and resid 24 through 38 Processing helix chain 'J' and resid 88 through 96 Processing helix chain 'J' and resid 97 through 109 removed outlier: 4.079A pdb=" N ILE J 101 " --> pdb=" O PRO J 97 " (cutoff:3.500A) Processing helix chain 'J' and resid 112 through 123 removed outlier: 3.750A pdb=" N LEU J 122 " --> pdb=" O MET J 118 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N LYS J 123 " --> pdb=" O PHE J 119 " (cutoff:3.500A) Processing helix chain 'J' and resid 67 through 72 removed outlier: 4.187A pdb=" N LYS J 72 " --> pdb=" O ASN J 67 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 67 through 72' Processing helix chain 'K' and resid 104 through 109 removed outlier: 4.058A pdb=" N ARG K 108 " --> pdb=" O THR K 104 " (cutoff:3.500A) removed outlier: 5.425A pdb=" N SER K 109 " --> pdb=" O ARG K 105 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 104 through 109' Processing helix chain 'K' and resid 112 through 119 Processing helix chain 'L' and resid 37 through 42 removed outlier: 3.921A pdb=" N ARG L 41 " --> pdb=" O GLY L 37 " (cutoff:3.500A) removed outlier: 5.559A pdb=" N SER L 42 " --> pdb=" O GLN L 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 37 through 42' Processing helix chain 'L' and resid 56 through 62 Proline residue: L 62 - end of helix Processing helix chain 'L' and resid 68 through 75 removed outlier: 4.060A pdb=" N ALA L 72 " --> pdb=" O SER L 68 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ILE L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N ALA L 75 " --> pdb=" O ALA L 71 " (cutoff:3.500A) Processing helix chain 'L' and resid 78 through 86 removed outlier: 4.084A pdb=" N ALA L 83 " --> pdb=" O LEU L 79 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N LYS L 84 " --> pdb=" O SER L 80 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N VAL L 85 " --> pdb=" O ASP L 81 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N GLU L 86 " --> pdb=" O LEU L 82 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 99 Processing helix chain 'L' and resid 128 through 139 Processing helix chain 'M' and resid 42 through 58 Processing helix chain 'M' and resid 109 through 125 Proline residue: M 125 - end of helix Processing helix chain 'N' and resid 13 through 32 Processing helix chain 'N' and resid 37 through 58 removed outlier: 3.999A pdb=" N ARG N 46 " --> pdb=" O LYS N 42 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL N 47 " --> pdb=" O GLU N 43 " (cutoff:3.500A) Proline residue: N 50 - end of helix removed outlier: 3.800A pdb=" N THR N 57 " --> pdb=" O THR N 53 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N ASP N 58 " --> pdb=" O LEU N 54 " (cutoff:3.500A) Processing helix chain 'N' and resid 59 through 71 Processing helix chain 'N' and resid 72 through 88 removed outlier: 3.996A pdb=" N GLY N 84 " --> pdb=" O PHE N 80 " (cutoff:3.500A) Proline residue: N 85 - end of helix Processing helix chain 'O' and resid 2 through 22 removed outlier: 3.793A pdb=" N THR O 12 " --> pdb=" O ILE O 8 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N ARG O 13 " --> pdb=" O ARG O 9 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N ALA O 14 " --> pdb=" O ARG O 10 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ARG O 15 " --> pdb=" O ALA O 11 " (cutoff:3.500A) Processing helix chain 'O' and resid 55 through 63 removed outlier: 4.577A pdb=" N GLN O 61 " --> pdb=" O ALA O 57 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU O 62 " --> pdb=" O ILE O 58 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N LYS O 63 " --> pdb=" O ALA O 59 " (cutoff:3.500A) Processing helix chain 'O' and resid 67 through 86 Processing helix chain 'O' and resid 101 through 114 Processing helix chain 'P' and resid 2 through 14 removed outlier: 3.522A pdb=" N GLU P 11 " --> pdb=" O GLN P 7 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLN P 12 " --> pdb=" O LEU P 8 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N LYS P 14 " --> pdb=" O GLN P 10 " (cutoff:3.500A) Processing helix chain 'P' and resid 97 through 104 removed outlier: 4.496A pdb=" N ARG P 101 " --> pdb=" O LEU P 97 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLU P 102 " --> pdb=" O TYR P 98 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ARG P 103 " --> pdb=" O TYR P 99 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N THR P 104 " --> pdb=" O LEU P 100 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 97 through 104' Processing helix chain 'Q' and resid 6 through 22 removed outlier: 3.881A pdb=" N ALA Q 10 " --> pdb=" O ARG Q 6 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ILE Q 17 " --> pdb=" O ARG Q 13 " (cutoff:3.500A) Processing helix chain 'Q' and resid 26 through 31 removed outlier: 3.610A pdb=" N ARG Q 30 " --> pdb=" O GLY Q 26 " (cutoff:3.500A) Processing helix chain 'Q' and resid 32 through 37 Processing helix chain 'Q' and resid 39 through 73 removed outlier: 3.858A pdb=" N ARG Q 51 " --> pdb=" O TYR Q 47 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LYS Q 54 " --> pdb=" O ARG Q 50 " (cutoff:3.500A) Processing helix chain 'Q' and resid 75 through 87 Processing helix chain 'Q' and resid 91 through 102 Processing helix chain 'Q' and resid 103 through 118 Processing helix chain 'S' and resid 13 through 25 removed outlier: 3.902A pdb=" N LEU S 19 " --> pdb=" O GLN S 15 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL S 20 " --> pdb=" O LYS S 16 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 39 Processing helix chain 'S' and resid 41 through 61 removed outlier: 4.106A pdb=" N VAL S 45 " --> pdb=" O LYS S 41 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU S 46 " --> pdb=" O LYS S 42 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N LYS S 48 " --> pdb=" O ALA S 44 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 11 removed outlier: 4.238A pdb=" N LEU T 11 " --> pdb=" O LEU T 7 " (cutoff:3.500A) Processing helix chain 'T' and resid 17 through 26 Processing helix chain 'T' and resid 39 through 51 Processing helix chain 'U' and resid 66 through 71 removed outlier: 3.545A pdb=" N VAL U 70 " --> pdb=" O GLN U 66 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N ALA U 71 " --> pdb=" O VAL U 67 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 66 through 71' Processing helix chain 'V' and resid 13 through 24 removed outlier: 3.554A pdb=" N ASN V 24 " --> pdb=" O LEU V 20 " (cutoff:3.500A) Processing helix chain 'V' and resid 43 through 53 removed outlier: 3.573A pdb=" N VAL V 47 " --> pdb=" O ASP V 43 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N LYS V 53 " --> pdb=" O ASN V 49 " (cutoff:3.500A) Processing helix chain 'V' and resid 54 through 59 Processing helix chain 'X' and resid 52 through 63 Processing helix chain 'X' and resid 64 through 75 Processing helix chain 'Y' and resid 2 through 10 removed outlier: 6.351A pdb=" N LEU Y 6 " --> pdb=" O LYS Y 2 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ARG Y 7 " --> pdb=" O ALA Y 3 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N LYS Y 9 " --> pdb=" O GLU Y 5 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N SER Y 10 " --> pdb=" O LEU Y 6 " (cutoff:3.500A) Processing helix chain 'Y' and resid 11 through 35 Processing helix chain 'Y' and resid 39 through 62 removed outlier: 4.794A pdb=" N LEU Y 43 " --> pdb=" O GLN Y 39 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N LYS Y 44 " --> pdb=" O SER Y 40 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N GLY Y 62 " --> pdb=" O ASN Y 58 " (cutoff:3.500A) Processing helix chain 'Z' and resid 17 through 28 Processing helix chain 'Z' and resid 41 through 52 Processing helix chain 'a' and resid 43 through 53 removed outlier: 5.790A pdb=" N LYS a 47 " --> pdb=" O PHE a 43 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN a 48 " --> pdb=" O PHE a 44 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N THR a 53 " --> pdb=" O ARG a 49 " (cutoff:3.500A) Processing helix chain 'a' and resid 55 through 65 removed outlier: 4.901A pdb=" N ARG a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) Processing helix chain 'b' and resid 9 through 21 removed outlier: 4.673A pdb=" N HIS b 19 " --> pdb=" O MET b 15 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N ASP b 20 " --> pdb=" O ARG b 16 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA b 21 " --> pdb=" O ARG b 17 " (cutoff:3.500A) Processing helix chain 'd' and resid 8 through 16 Processing helix chain 'd' and resid 17 through 25 removed outlier: 3.700A pdb=" N THR d 24 " --> pdb=" O ALA d 20 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N LYS d 25 " --> pdb=" O ARG d 21 " (cutoff:3.500A) Processing helix chain 'd' and resid 26 through 38 Processing helix chain 'e' and resid 7 through 14 Processing helix chain 'e' and resid 32 through 37 removed outlier: 4.774A pdb=" N LYS e 36 " --> pdb=" O ILE e 32 " (cutoff:3.500A) removed outlier: 5.307A pdb=" N ALA e 37 " --> pdb=" O LEU e 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 32 through 37' Processing helix chain 'e' and resid 38 through 46 Proline residue: e 46 - end of helix Processing helix chain 'e' and resid 52 through 63 removed outlier: 4.402A pdb=" N GLY e 56 " --> pdb=" O LYS e 52 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N LEU e 57 " --> pdb=" O GLY e 53 " (cutoff:3.500A) Proline residue: e 63 - end of helix Processing helix chain 'g' and resid 5 through 13 Processing helix chain 'g' and resid 24 through 32 removed outlier: 4.270A pdb=" N LYS g 28 " --> pdb=" O ASN g 24 " (cutoff:3.500A) Proline residue: g 29 - end of helix removed outlier: 5.986A pdb=" N PHE g 32 " --> pdb=" O LYS g 28 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 24 through 32' Processing helix chain 'g' and resid 43 through 64 Proline residue: g 48 - end of helix removed outlier: 3.637A pdb=" N LYS g 64 " --> pdb=" O ILE g 60 " (cutoff:3.500A) Processing helix chain 'g' and resid 76 through 88 Processing helix chain 'g' and resid 103 through 123 removed outlier: 3.867A pdb=" N GLN g 109 " --> pdb=" O LYS g 105 " (cutoff:3.500A) Processing helix chain 'g' and resid 130 through 148 removed outlier: 7.186A pdb=" N ALA g 134 " --> pdb=" O THR g 130 " (cutoff:3.500A) Processing helix chain 'g' and resid 165 through 170 Processing helix chain 'g' and resid 171 through 180 Processing helix chain 'g' and resid 206 through 227 Processing helix chain 'h' and resid 6 through 12 removed outlier: 3.614A pdb=" N ARG h 11 " --> pdb=" O PRO h 7 " (cutoff:3.500A) Processing helix chain 'h' and resid 28 through 48 Processing helix chain 'h' and resid 72 through 78 removed outlier: 3.818A pdb=" N VAL h 76 " --> pdb=" O ARG h 72 " (cutoff:3.500A) Processing helix chain 'h' and resid 81 through 96 Processing helix chain 'h' and resid 108 through 113 removed outlier: 3.671A pdb=" N ASP h 112 " --> pdb=" O LYS h 108 " (cutoff:3.500A) removed outlier: 5.386A pdb=" N ALA h 113 " --> pdb=" O PRO h 109 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 108 through 113' Processing helix chain 'h' and resid 114 through 127 Processing helix chain 'h' and resid 129 through 145 Processing helix chain 'i' and resid 7 through 16 removed outlier: 4.051A pdb=" N LEU i 11 " --> pdb=" O PRO i 7 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER i 12 " --> pdb=" O LYS i 8 " (cutoff:3.500A) Processing helix chain 'i' and resid 27 through 32 Processing helix chain 'i' and resid 49 through 66 Processing helix chain 'i' and resid 68 through 83 removed outlier: 4.630A pdb=" N LYS i 83 " --> pdb=" O ALA i 79 " (cutoff:3.500A) Processing helix chain 'i' and resid 85 through 97 Processing helix chain 'i' and resid 98 through 106 Processing helix chain 'i' and resid 110 through 121 Processing helix chain 'i' and resid 146 through 151 removed outlier: 4.331A pdb=" N LYS i 151 " --> pdb=" O GLU i 147 " (cutoff:3.500A) Processing helix chain 'i' and resid 152 through 166 removed outlier: 3.697A pdb=" N LYS i 156 " --> pdb=" O GLN i 152 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N GLU i 166 " --> pdb=" O ALA i 162 " (cutoff:3.500A) Processing helix chain 'i' and resid 187 through 192 removed outlier: 3.650A pdb=" N LEU i 191 " --> pdb=" O GLU i 187 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N SER i 192 " --> pdb=" O ARG i 188 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 187 through 192' Processing helix chain 'i' and resid 196 through 206 removed outlier: 3.608A pdb=" N ILE i 200 " --> pdb=" O ASN i 196 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LYS i 206 " --> pdb=" O GLU i 202 " (cutoff:3.500A) Processing helix chain 'j' and resid 55 through 71 removed outlier: 4.338A pdb=" N ASN j 70 " --> pdb=" O LYS j 66 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N MET j 71 " --> pdb=" O ALA j 67 " (cutoff:3.500A) Processing helix chain 'j' and resid 109 through 119 removed outlier: 6.625A pdb=" N ALA j 113 " --> pdb=" O GLY j 109 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL j 114 " --> pdb=" O ALA j 110 " (cutoff:3.500A) Processing helix chain 'j' and resid 132 through 148 removed outlier: 5.160A pdb=" N ASN j 148 " --> pdb=" O LEU j 144 " (cutoff:3.500A) Processing helix chain 'j' and resid 149 through 158 removed outlier: 3.663A pdb=" N ALA j 154 " --> pdb=" O PRO j 150 " (cutoff:3.500A) Processing helix chain 'j' and resid 160 through 166 removed outlier: 3.515A pdb=" N ILE j 164 " --> pdb=" O SER j 160 " (cutoff:3.500A) Processing helix chain 'k' and resid 14 through 33 removed outlier: 3.635A pdb=" N VAL k 18 " --> pdb=" O GLN k 14 " (cutoff:3.500A) Proline residue: k 19 - end of helix removed outlier: 3.757A pdb=" N GLU k 33 " --> pdb=" O ILE k 29 " (cutoff:3.500A) Processing helix chain 'k' and resid 67 through 82 removed outlier: 3.724A pdb=" N ILE k 71 " --> pdb=" O PRO k 67 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N ASP k 82 " --> pdb=" O PHE k 78 " (cutoff:3.500A) Processing helix chain 'l' and resid 20 through 32 removed outlier: 5.368A pdb=" N VAL l 32 " --> pdb=" O ASN l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 35 through 55 Processing helix chain 'l' and resid 58 through 70 removed outlier: 3.993A pdb=" N PHE l 62 " --> pdb=" O GLU l 58 " (cutoff:3.500A) Processing helix chain 'l' and resid 92 through 111 removed outlier: 3.634A pdb=" N ASN l 97 " --> pdb=" O PRO l 93 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ALA l 98 " --> pdb=" O VAL l 94 " (cutoff:3.500A) Processing helix chain 'l' and resid 115 through 130 Processing helix chain 'l' and resid 132 through 149 removed outlier: 3.723A pdb=" N LYS l 136 " --> pdb=" O GLY l 132 " (cutoff:3.500A) Processing helix chain 'm' and resid 5 through 21 Processing helix chain 'm' and resid 30 through 44 Processing helix chain 'm' and resid 112 through 120 Processing helix chain 'n' and resid 34 through 39 Processing helix chain 'n' and resid 41 through 56 removed outlier: 3.793A pdb=" N ARG n 45 " --> pdb=" O ARG n 41 " (cutoff:3.500A) Proline residue: n 51 - end of helix removed outlier: 4.113A pdb=" N ASP n 56 " --> pdb=" O LEU n 52 " (cutoff:3.500A) Processing helix chain 'n' and resid 71 through 91 removed outlier: 4.457A pdb=" N GLN n 75 " --> pdb=" O GLY n 71 " (cutoff:3.500A) Processing helix chain 'n' and resid 94 through 102 Processing helix chain 'o' and resid 14 through 33 Processing helix chain 'o' and resid 80 through 90 removed outlier: 3.789A pdb=" N LEU o 87 " --> pdb=" O THR o 83 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N MET o 88 " --> pdb=" O VAL o 84 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ARG o 89 " --> pdb=" O ASP o 85 " (cutoff:3.500A) Processing helix chain 'p' and resid 46 through 51 removed outlier: 4.299A pdb=" N GLY p 51 " --> pdb=" O ALA p 47 " (cutoff:3.500A) Processing helix chain 'p' and resid 54 through 59 removed outlier: 3.934A pdb=" N SER p 58 " --> pdb=" O GLY p 54 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N THR p 59 " --> pdb=" O SER p 55 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 54 through 59' Processing helix chain 'p' and resid 60 through 76 removed outlier: 4.853A pdb=" N GLU p 76 " --> pdb=" O ASP p 72 " (cutoff:3.500A) Processing helix chain 'p' and resid 93 through 104 removed outlier: 3.909A pdb=" N ILE p 97 " --> pdb=" O ARG p 93 " (cutoff:3.500A) Processing helix chain 'q' and resid 3 through 11 Proline residue: q 11 - end of helix Processing helix chain 'q' and resid 113 through 118 removed outlier: 3.690A pdb=" N TYR q 117 " --> pdb=" O ALA q 113 " (cutoff:3.500A) Processing helix chain 'r' and resid 14 through 22 removed outlier: 3.532A pdb=" N THR r 20 " --> pdb=" O VAL r 16 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N SER r 21 " --> pdb=" O ILE r 17 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N ILE r 22 " --> pdb=" O ALA r 18 " (cutoff:3.500A) Processing helix chain 'r' and resid 26 through 38 Processing helix chain 'r' and resid 44 through 49 removed outlier: 4.247A pdb=" N LEU r 48 " --> pdb=" O LYS r 44 " (cutoff:3.500A) removed outlier: 5.765A pdb=" N SER r 49 " --> pdb=" O ILE r 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 44 through 49' Processing helix chain 'r' and resid 50 through 64 removed outlier: 3.755A pdb=" N PHE r 63 " --> pdb=" O GLU r 59 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N VAL r 64 " --> pdb=" O VAL r 60 " (cutoff:3.500A) Processing helix chain 'r' and resid 66 through 84 Processing helix chain 'r' and resid 85 through 94 Processing helix chain 'r' and resid 106 through 111 Processing helix chain 's' and resid 3 through 21 Processing helix chain 's' and resid 22 through 33 removed outlier: 3.514A pdb=" N LEU s 27 " --> pdb=" O LYS s 23 " (cutoff:3.500A) Processing helix chain 's' and resid 37 through 52 Proline residue: s 52 - end of helix Processing helix chain 's' and resid 80 through 91 Processing helix chain 't' and resid 4 through 16 Processing helix chain 't' and resid 24 through 47 removed outlier: 3.982A pdb=" N GLY t 41 " --> pdb=" O ASN t 37 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N HIS t 42 " --> pdb=" O HIS t 38 " (cutoff:3.500A) Processing helix chain 't' and resid 49 through 74 Processing helix chain 't' and resid 75 through 86 Processing helix chain 'u' and resid 53 through 64 Processing helix chain 'u' and resid 68 through 82 Processing helix chain 'w' and resid 11 through 17 removed outlier: 3.803A pdb=" N GLU w 15 " --> pdb=" O CYS w 11 " (cutoff:3.500A) Processing helix chain 'w' and resid 25 through 34 removed outlier: 3.942A pdb=" N ASN w 31 " --> pdb=" O ALA w 27 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N TYR w 32 " --> pdb=" O THR w 28 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N THR w 34 " --> pdb=" O LYS w 30 " (cutoff:3.500A) Processing helix chain 'w' and resid 41 through 46 Processing helix chain 'w' and resid 48 through 66 Processing helix chain 'x' and resid 12 through 26 Processing helix chain 'x' and resid 70 through 76 removed outlier: 4.482A pdb=" N PHE x 74 " --> pdb=" O LYS x 70 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N ALA x 75 " --> pdb=" O LEU x 71 " (cutoff:3.500A) Proline residue: x 76 - end of helix No H-bonds generated for 'chain 'x' and resid 70 through 76' Processing helix chain 'y' and resid 4 through 41 Processing helix chain 'y' and resid 43 through 65 Proline residue: y 56 - end of helix Processing helix chain 'y' and resid 68 through 87 Processing helix chain 'z' and resid 11 through 27 Processing helix chain 'z' and resid 28 through 38 removed outlier: 4.243A pdb=" N PHE z 37 " --> pdb=" O ARG z 33 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N TYR z 38 " --> pdb=" O ARG z 34 " (cutoff:3.500A) Processing helix chain 'z' and resid 40 through 57 removed outlier: 4.733A pdb=" N ALA z 57 " --> pdb=" O VAL z 53 " (cutoff:3.500A) Processing helix chain '8' and resid 16 through 25 removed outlier: 3.631A pdb=" N LEU 8 24 " --> pdb=" O TRP 8 20 " (cutoff:3.500A) Processing helix chain '8' and resid 26 through 45 Processing helix chain '8' and resid 54 through 70 removed outlier: 4.132A pdb=" N ARG 8 58 " --> pdb=" O LEU 8 54 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLY 8 59 " --> pdb=" O LEU 8 55 " (cutoff:3.500A) Processing helix chain '8' and resid 72 through 82 Processing helix chain '8' and resid 91 through 99 Processing helix chain '8' and resid 100 through 115 Processing helix chain '8' and resid 116 through 123 removed outlier: 5.145A pdb=" N ALA 8 121 " --> pdb=" O ARG 8 117 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N THR 8 122 " --> pdb=" O GLN 8 118 " (cutoff:3.500A) Processing helix chain '8' and resid 125 through 131 removed outlier: 5.018A pdb=" N GLN 8 131 " --> pdb=" O VAL 8 127 " (cutoff:3.500A) Processing helix chain '8' and resid 133 through 138 removed outlier: 4.339A pdb=" N ARG 8 137 " --> pdb=" O ASP 8 133 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N MET 8 138 " --> pdb=" O ASN 8 134 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 133 through 138' Processing helix chain '8' and resid 145 through 166 removed outlier: 4.362A pdb=" N VAL 8 149 " --> pdb=" O ASP 8 145 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ASP 8 165 " --> pdb=" O ARG 8 161 " (cutoff:3.500A) Processing helix chain '8' and resid 168 through 190 removed outlier: 3.915A pdb=" N ALA 8 183 " --> pdb=" O THR 8 179 " (cutoff:3.500A) Proline residue: 8 184 - end of helix Processing helix chain '8' and resid 191 through 207 Processing helix chain '8' and resid 208 through 222 removed outlier: 3.591A pdb=" N ARG 8 221 " --> pdb=" O LEU 8 217 " (cutoff:3.500A) Processing helix chain '8' and resid 223 through 244 Processing helix chain '8' and resid 255 through 267 Processing helix chain '8' and resid 273 through 278 removed outlier: 5.465A pdb=" N ALA 8 278 " --> pdb=" O PHE 8 274 " (cutoff:3.500A) Processing helix chain '8' and resid 285 through 300 Processing helix chain '8' and resid 309 through 314 Proline residue: 8 314 - end of helix Processing helix chain '8' and resid 340 through 349 Processing helix chain '8' and resid 423 through 432 Processing helix chain '8' and resid 433 through 439 Processing helix chain '8' and resid 472 through 478 removed outlier: 4.265A pdb=" N LEU 8 476 " --> pdb=" O SER 8 472 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ASN 8 477 " --> pdb=" O ARG 8 473 " (cutoff:3.500A) Proline residue: 8 478 - end of helix No H-bonds generated for 'chain '8' and resid 472 through 478' Processing helix chain '8' and resid 485 through 501 removed outlier: 3.662A pdb=" N ARG 8 489 " --> pdb=" O THR 8 485 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N PHE 8 496 " --> pdb=" O ILE 8 492 " (cutoff:3.500A) Processing helix chain '8' and resid 539 through 549 Processing helix chain '8' and resid 553 through 571 Proline residue: 8 571 - end of helix Processing helix chain '8' and resid 638 through 648 Processing helix chain '8' and resid 678 through 690 removed outlier: 4.602A pdb=" N ASP 8 682 " --> pdb=" O GLY 8 678 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ASN 8 689 " --> pdb=" O THR 8 685 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N GLU 8 690 " --> pdb=" O ILE 8 686 " (cutoff:3.500A) Processing helix chain '8' and resid 718 through 733 Proline residue: 8 733 - end of helix Processing sheet with id= 1, first strand: chain 'B' and resid 73 through 78 removed outlier: 5.112A pdb=" N ILE B 74 " --> pdb=" O SER B 118 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N SER B 118 " --> pdb=" O ILE B 74 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N ASP B 114 " --> pdb=" O VAL B 78 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N GLY B 127 " --> pdb=" O GLN B 115 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N GLN B 117 " --> pdb=" O GLY B 127 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'B' and resid 80 through 83 removed outlier: 5.264A pdb=" N ASN B 90 " --> pdb=" O ALA B 106 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'B' and resid 138 through 142 removed outlier: 3.951A pdb=" N SER B 139 " --> pdb=" O ILE B 164 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N THR B 173 " --> pdb=" O VAL B 165 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N GLU B 180 " --> pdb=" O LEU B 176 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'C' and resid 3 through 7 removed outlier: 6.697A pdb=" N ASP C 200 " --> pdb=" O THR C 112 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N THR C 112 " --> pdb=" O ASP C 200 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N GLU C 168 " --> pdb=" O SER C 113 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'C' and resid 10 through 16 removed outlier: 3.543A pdb=" N GLY C 10 " --> pdb=" O VAL C 26 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N VAL C 20 " --> pdb=" O THR C 16 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'C' and resid 79 through 84 removed outlier: 5.615A pdb=" N ARG C 46 " --> pdb=" O LEU C 84 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N GLN C 49 " --> pdb=" O THR C 35 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N GLN C 94 " --> pdb=" O VAL C 34 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'C' and resid 105 through 108 removed outlier: 6.281A pdb=" N LYS C 105 " --> pdb=" O VAL C 177 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'D' and resid 1 through 6 removed outlier: 3.532A pdb=" N MET D 1 " --> pdb=" O VAL D 14 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LEU D 5 " --> pdb=" O SER D 10 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N SER D 10 " --> pdb=" O LEU D 5 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'D' and resid 117 through 120 removed outlier: 3.530A pdb=" N LEU D 147 " --> pdb=" O LYS D 185 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'E' and resid 65 through 69 removed outlier: 5.548A pdb=" N GLY E 39 " --> pdb=" O GLY E 151 " (cutoff:3.500A) removed outlier: 8.426A pdb=" N GLY E 151 " --> pdb=" O GLY E 39 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'F' and resid 16 through 19 Processing sheet with id= 12, first strand: chain 'F' and resid 41 through 45 removed outlier: 3.563A pdb=" N LYS F 44 " --> pdb=" O THR F 51 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'F' and resid 94 through 98 Processing sheet with id= 14, first strand: chain 'F' and resid 121 through 125 removed outlier: 5.643A pdb=" N THR F 129 " --> pdb=" O LEU F 89 " (cutoff:3.500A) removed outlier: 8.186A pdb=" N LYS F 86 " --> pdb=" O ALA F 165 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'G' and resid 2 through 5 removed outlier: 6.414A pdb=" N GLN G 2 " --> pdb=" O ALA G 39 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N ALA G 39 " --> pdb=" O GLN G 2 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'G' and resid 76 through 81 removed outlier: 6.077A pdb=" N GLU G 76 " --> pdb=" O LYS G 141 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL G 78 " --> pdb=" O ILE G 143 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA G 140 " --> pdb=" O PHE G 132 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N PHE G 132 " --> pdb=" O ALA G 140 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'H' and resid 23 through 28 removed outlier: 4.914A pdb=" N LEU H 23 " --> pdb=" O GLU H 87 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'J' and resid 52 through 57 removed outlier: 3.682A pdb=" N VAL J 17 " --> pdb=" O GLN J 138 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N ASP J 19 " --> pdb=" O LEU J 140 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'J' and resid 74 through 78 removed outlier: 3.534A pdb=" N HIS J 76 " --> pdb=" O LYS J 85 " (cutoff:3.500A) removed outlier: 7.495A pdb=" N GLY J 83 " --> pdb=" O THR J 78 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'K' and resid 5 through 9 removed outlier: 4.050A pdb=" N THR K 6 " --> pdb=" O CYS K 21 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N LYS K 40 " --> pdb=" O ILE K 22 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ASP K 37 " --> pdb=" O VAL K 62 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LYS K 59 " --> pdb=" O LEU K 87 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'M' and resid 62 through 65 removed outlier: 3.798A pdb=" N TYR M 103 " --> pdb=" O LEU M 33 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N LEU M 33 " --> pdb=" O LEU M 102 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N LYS M 100 " --> pdb=" O ALA M 35 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'M' and resid 30 through 36 removed outlier: 7.498A pdb=" N SER M 30 " --> pdb=" O LYS M 133 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N LYS M 127 " --> pdb=" O VAL M 36 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'N' and resid 33 through 36 removed outlier: 5.030A pdb=" N ARG N 103 " --> pdb=" O ASN N 107 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N GLY N 101 " --> pdb=" O PRO N 109 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N ALA N 111 " --> pdb=" O LYS N 99 " (cutoff:3.500A) removed outlier: 6.064A pdb=" N LYS N 99 " --> pdb=" O ALA N 111 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N ILE N 113 " --> pdb=" O ILE N 97 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N ILE N 97 " --> pdb=" O ILE N 113 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N LEU N 115 " --> pdb=" O THR N 95 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N THR N 95 " --> pdb=" O LEU N 115 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'O' and resid 49 through 52 removed outlier: 3.816A pdb=" N VAL O 49 " --> pdb=" O VAL O 39 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ALA O 51 " --> pdb=" O ALA O 37 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N SER O 91 " --> pdb=" O THR O 24 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL O 28 " --> pdb=" O ASP O 93 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'P' and resid 49 through 53 removed outlier: 3.542A pdb=" N ALA P 49 " --> pdb=" O THR P 60 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N ARG P 53 " --> pdb=" O HIS P 56 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N THR P 60 " --> pdb=" O ILE P 48 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N THR P 25 " --> pdb=" O LYS P 87 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N SER P 83 " --> pdb=" O LYS P 29 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'P' and resid 57 through 64 removed outlier: 7.754A pdb=" N SER P 57 " --> pdb=" O THR P 76 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'R' and resid 11 through 15 Processing sheet with id= 28, first strand: chain 'R' and resid 19 through 22 removed outlier: 6.712A pdb=" N ASP R 95 " --> pdb=" O VAL R 64 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N LYS R 60 " --> pdb=" O THR R 99 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N GLU R 31 " --> pdb=" O VAL R 63 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'R' and resid 57 through 60 Processing sheet with id= 30, first strand: chain 'R' and resid 65 through 68 Processing sheet with id= 31, first strand: chain 'R' and resid 71 through 78 removed outlier: 4.116A pdb=" N TYR R 83 " --> pdb=" O ARG R 78 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'S' and resid 2 through 8 Processing sheet with id= 33, first strand: chain 'T' and resid 12 through 15 removed outlier: 5.382A pdb=" N VAL T 31 " --> pdb=" O HIS T 15 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N ASN T 28 " --> pdb=" O LEU T 87 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LYS T 81 " --> pdb=" O VAL T 34 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'U' and resid 40 through 46 No H-bonds generated for sheet with id= 34 Processing sheet with id= 35, first strand: chain 'U' and resid 83 through 87 Processing sheet with id= 36, first strand: chain 'V' and resid 2 through 6 removed outlier: 4.619A pdb=" N PHE V 2 " --> pdb=" O VAL V 60 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'V' and resid 34 through 42 removed outlier: 6.381A pdb=" N GLY V 33 " --> pdb=" O LYS V 34 " (cutoff:3.500A) removed outlier: 8.228A pdb=" N ALA V 36 " --> pdb=" O TYR V 31 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N TYR V 31 " --> pdb=" O ALA V 36 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU V 38 " --> pdb=" O ILE V 29 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N ILE V 29 " --> pdb=" O LEU V 38 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N ILE V 40 " --> pdb=" O PRO V 27 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N LEU V 42 " --> pdb=" O LYS V 25 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N LYS V 25 " --> pdb=" O LEU V 42 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE V 89 " --> pdb=" O PRO V 27 " (cutoff:3.500A) removed outlier: 5.715A pdb=" N GLY V 33 " --> pdb=" O ARG V 93 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP V 76 " --> pdb=" O ASP V 90 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'W' and resid 51 through 54 removed outlier: 3.872A pdb=" N THR W 58 " --> pdb=" O GLY W 54 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'W' and resid 66 through 71 Processing sheet with id= 40, first strand: chain 'X' and resid 12 through 19 removed outlier: 4.132A pdb=" N THR X 25 " --> pdb=" O ASN X 17 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N SER X 19 " --> pdb=" O ASN X 23 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N ASN X 23 " --> pdb=" O SER X 19 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'X' and resid 35 through 41 Processing sheet with id= 42, first strand: chain 'Z' and resid 33 through 39 removed outlier: 4.069A pdb=" N HIS Z 34 " --> pdb=" O GLN Z 9 " (cutoff:3.500A) removed outlier: 7.539A pdb=" N MET Z 54 " --> pdb=" O THR Z 10 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'a' and resid 20 through 25 removed outlier: 4.653A pdb=" N ASN a 20 " --> pdb=" O CYS a 16 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N CYS a 16 " --> pdb=" O ASN a 20 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'b' and resid 29 through 32 removed outlier: 4.037A pdb=" N GLU b 36 " --> pdb=" O ASP b 31 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'c' and resid 20 through 24 removed outlier: 7.531A pdb=" N LYS c 10 " --> pdb=" O ALA c 52 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N ALA c 52 " --> pdb=" O LYS c 10 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ILE c 48 " --> pdb=" O SER c 14 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N GLU c 51 " --> pdb=" O LEU c 34 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N LEU c 34 " --> pdb=" O GLU c 51 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'e' and resid 22 through 25 removed outlier: 5.460A pdb=" N PHE e 22 " --> pdb=" O VAL e 50 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'f' and resid 14 through 18 removed outlier: 5.451A pdb=" N ILE f 23 " --> pdb=" O GLN f 37 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL f 25 " --> pdb=" O GLN f 35 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'g' and resid 15 through 18 removed outlier: 5.183A pdb=" N HIS g 15 " --> pdb=" O ILE g 41 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N HIS g 39 " --> pdb=" O GLY g 17 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'g' and resid 89 through 92 Processing sheet with id= 50, first strand: chain 'h' and resid 53 through 59 removed outlier: 3.690A pdb=" N ARG h 54 " --> pdb=" O HIS h 69 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ILE h 64 " --> pdb=" O PRO h 98 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'h' and resid 164 through 169 removed outlier: 6.040A pdb=" N ARG h 164 " --> pdb=" O GLY h 155 " (cutoff:3.500A) removed outlier: 7.035A pdb=" N ASP h 181 " --> pdb=" O LYS h 204 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'i' and resid 141 through 144 removed outlier: 3.552A pdb=" N ASP i 141 " --> pdb=" O PHE i 182 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'j' and resid 12 through 16 removed outlier: 6.934A pdb=" N LEU j 36 " --> pdb=" O ILE j 16 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'j' and resid 83 through 88 removed outlier: 6.979A pdb=" N HIS j 83 " --> pdb=" O PRO j 98 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ARG j 93 " --> pdb=" O TYR j 128 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA j 99 " --> pdb=" O ASN j 122 " (cutoff:3.500A) removed outlier: 5.722A pdb=" N ASN j 122 " --> pdb=" O ALA j 99 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N VAL j 123 " --> pdb=" O GLY j 104 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'j' and resid 33 through 40 Processing sheet with id= 56, first strand: chain 'k' and resid 38 through 42 removed outlier: 5.891A pdb=" N TYR k 59 " --> pdb=" O TRP k 42 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N HIS k 3 " --> pdb=" O THR k 92 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR k 92 " --> pdb=" O HIS k 3 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ARG k 86 " --> pdb=" O MET k 9 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'k' and resid 43 through 46 Processing sheet with id= 58, first strand: chain 'l' and resid 73 through 79 No H-bonds generated for sheet with id= 58 Processing sheet with id= 59, first strand: chain 'm' and resid 23 through 29 removed outlier: 5.900A pdb=" N ALA m 23 " --> pdb=" O LEU m 63 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ASP m 48 " --> pdb=" O THR m 62 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'm' and resid 74 through 77 removed outlier: 3.686A pdb=" N SER m 74 " --> pdb=" O ALA m 130 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'n' and resid 5 through 11 removed outlier: 3.553A pdb=" N LYS n 68 " --> pdb=" O ALA n 16 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'o' and resid 42 through 52 removed outlier: 4.910A pdb=" N LEU o 71 " --> pdb=" O PRO o 43 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N ILE o 8 " --> pdb=" O VAL o 74 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'p' and resid 42 through 45 Processing sheet with id= 64, first strand: chain 'q' and resid 29 through 33 removed outlier: 5.063A pdb=" N LEU q 81 " --> pdb=" O VAL q 98 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N HIS q 96 " --> pdb=" O ARG q 83 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'q' and resid 37 through 41 removed outlier: 5.193A pdb=" N LYS q 51 " --> pdb=" O ILE q 67 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'u' and resid 2 through 10 removed outlier: 3.536A pdb=" N GLY u 37 " --> pdb=" O VAL u 19 " (cutoff:3.500A) removed outlier: 5.885A pdb=" N GLY u 49 " --> pdb=" O ASN u 40 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'v' and resid 7 through 10 removed outlier: 7.056A pdb=" N GLU v 60 " --> pdb=" O VAL v 76 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'v' and resid 19 through 30 No H-bonds generated for sheet with id= 68 Processing sheet with id= 69, first strand: chain 'x' and resid 30 through 34 removed outlier: 4.643A pdb=" N LEU x 47 " --> pdb=" O VAL x 62 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain '8' and resid 247 through 251 Processing sheet with id= 71, first strand: chain '8' and resid 406 through 409 Processing sheet with id= 72, first strand: chain '8' and resid 440 through 443 Processing sheet with id= 73, first strand: chain '8' and resid 606 through 610 removed outlier: 6.795A pdb=" N ARG 8 635 " --> pdb=" O ALA 8 610 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N GLY 8 630 " --> pdb=" O THR 8 626 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N VAL 8 622 " --> pdb=" O HIS 8 634 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N ARG 8 651 " --> pdb=" O ILE 8 625 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain '8' and resid 696 through 702 removed outlier: 3.726A pdb=" N LEU 8 707 " --> pdb=" O ASP 8 702 " (cutoff:3.500A) 2225 hydrogen bonds defined for protein. 6564 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3987 hydrogen bonds 6390 hydrogen bond angles 0 basepair planarities 1577 basepair parallelities 2325 stacking parallelities Total time for adding SS restraints: 266.08 Time building geometry restraints manager: 74.45 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 15782 1.31 - 1.44: 72513 1.44 - 1.57: 69065 1.57 - 1.70: 9573 1.70 - 1.83: 317 Bond restraints: 167250 Sorted by residual: bond pdb=" C4 5MU 5 54 " pdb=" C5 5MU 5 54 " ideal model delta sigma weight residual 1.802 1.445 0.357 2.00e-02 2.50e+03 3.19e+02 bond pdb=" C4 5MU 1 747 " pdb=" C5 5MU 1 747 " ideal model delta sigma weight residual 1.802 1.445 0.357 2.00e-02 2.50e+03 3.18e+02 bond pdb=" C4 5MU 11939 " pdb=" C5 5MU 11939 " ideal model delta sigma weight residual 1.802 1.447 0.355 2.00e-02 2.50e+03 3.14e+02 bond pdb=" C4 5MU 6 54 " pdb=" C5 5MU 6 54 " ideal model delta sigma weight residual 1.802 1.448 0.354 2.00e-02 2.50e+03 3.14e+02 bond pdb=" N1 5MU 11939 " pdb=" C6 5MU 11939 " ideal model delta sigma weight residual 1.635 1.378 0.257 2.00e-02 2.50e+03 1.65e+02 ... (remaining 167245 not shown) Histogram of bond angle deviations from ideal: 87.43 - 97.51: 4 97.51 - 107.59: 35452 107.59 - 117.67: 120372 117.67 - 127.75: 85109 127.75 - 137.83: 8601 Bond angle restraints: 249538 Sorted by residual: angle pdb=" C4' H2U 6 16 " pdb=" C3' H2U 6 16 " pdb=" O3' H2U 6 16 " ideal model delta sigma weight residual 109.40 130.56 -21.16 1.50e+00 4.44e-01 1.99e+02 angle pdb=" C1' G7M 12069 " pdb=" N9 G7M 12069 " pdb=" C8 G7M 12069 " ideal model delta sigma weight residual 94.96 128.17 -33.21 3.00e+00 1.11e-01 1.23e+02 angle pdb=" O2' H2U 6 16 " pdb=" C2' H2U 6 16 " pdb=" C1' H2U 6 16 " ideal model delta sigma weight residual 111.80 127.99 -16.19 1.50e+00 4.44e-01 1.17e+02 angle pdb=" C1' G7M 2 527 " pdb=" N9 G7M 2 527 " pdb=" C8 G7M 2 527 " ideal model delta sigma weight residual 94.96 126.18 -31.22 3.00e+00 1.11e-01 1.08e+02 angle pdb=" O3' C 11617 " pdb=" P 6MZ 11618 " pdb=" O2P 6MZ 11618 " ideal model delta sigma weight residual 108.00 137.83 -29.83 3.00e+00 1.11e-01 9.89e+01 ... (remaining 249533 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.98: 93168 35.98 - 71.96: 12312 71.96 - 107.94: 1340 107.94 - 143.92: 30 143.92 - 179.90: 44 Dihedral angle restraints: 106894 sinusoidal: 88162 harmonic: 18732 Sorted by residual: dihedral pdb=" CA ALA 8 166 " pdb=" C ALA 8 166 " pdb=" N PRO 8 167 " pdb=" CA PRO 8 167 " ideal model delta harmonic sigma weight residual -180.00 -110.83 -69.17 0 5.00e+00 4.00e-02 1.91e+02 dihedral pdb=" C ALA 8 121 " pdb=" N ALA 8 121 " pdb=" CA ALA 8 121 " pdb=" CB ALA 8 121 " ideal model delta harmonic sigma weight residual -122.60 -152.43 29.83 0 2.50e+00 1.60e-01 1.42e+02 dihedral pdb=" CA HIS 8 123 " pdb=" C HIS 8 123 " pdb=" N THR 8 124 " pdb=" CA THR 8 124 " ideal model delta harmonic sigma weight residual 180.00 123.43 56.57 0 5.00e+00 4.00e-02 1.28e+02 ... (remaining 106891 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.746: 31705 0.746 - 1.492: 3 1.492 - 2.237: 0 2.237 - 2.983: 0 2.983 - 3.729: 3 Chirality restraints: 31711 Sorted by residual: chirality pdb=" C1* PSU 6 32 " pdb=" O4* PSU 6 32 " pdb=" C2* PSU 6 32 " pdb=" C5 PSU 6 32 " both_signs ideal model delta sigma weight residual False 2.60 -1.13 3.73 2.00e-01 2.50e+01 3.48e+02 chirality pdb=" C1* PSU 6 55 " pdb=" O4* PSU 6 55 " pdb=" C2* PSU 6 55 " pdb=" C5 PSU 6 55 " both_signs ideal model delta sigma weight residual False 2.60 -0.86 3.46 2.00e-01 2.50e+01 2.99e+02 chirality pdb=" C3' 6IA 6 37 " pdb=" C4' 6IA 6 37 " pdb=" O3' 6IA 6 37 " pdb=" C2' 6IA 6 37 " both_signs ideal model delta sigma weight residual False -2.48 0.73 -3.20 2.00e-01 2.50e+01 2.57e+02 ... (remaining 31708 not shown) Planarity restraints: 13842 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C5' 5MC 21407 " 0.119 2.00e-02 2.50e+03 6.35e-01 9.06e+03 pdb=" C4' 5MC 21407 " 0.442 2.00e-02 2.50e+03 pdb=" O4' 5MC 21407 " 0.657 2.00e-02 2.50e+03 pdb=" C3' 5MC 21407 " -0.640 2.00e-02 2.50e+03 pdb=" O3' 5MC 21407 " -0.713 2.00e-02 2.50e+03 pdb=" C2' 5MC 21407 " -0.135 2.00e-02 2.50e+03 pdb=" O2' 5MC 21407 " 1.036 2.00e-02 2.50e+03 pdb=" C1' 5MC 21407 " 0.201 2.00e-02 2.50e+03 pdb=" N1 5MC 21407 " -0.967 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' 2MG 21207 " -0.122 2.00e-02 2.50e+03 6.33e-01 9.02e+03 pdb=" C4' 2MG 21207 " -0.451 2.00e-02 2.50e+03 pdb=" O4' 2MG 21207 " -0.689 2.00e-02 2.50e+03 pdb=" C3' 2MG 21207 " 0.633 2.00e-02 2.50e+03 pdb=" O3' 2MG 21207 " 0.702 2.00e-02 2.50e+03 pdb=" C2' 2MG 21207 " 0.136 2.00e-02 2.50e+03 pdb=" O2' 2MG 21207 " -1.002 2.00e-02 2.50e+03 pdb=" C1' 2MG 21207 " -0.189 2.00e-02 2.50e+03 pdb=" N9 2MG 21207 " 0.981 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' OMC 12498 " 0.093 2.00e-02 2.50e+03 6.23e-01 8.73e+03 pdb=" C4' OMC 12498 " 0.449 2.00e-02 2.50e+03 pdb=" O4' OMC 12498 " 0.702 2.00e-02 2.50e+03 pdb=" C3' OMC 12498 " -0.629 2.00e-02 2.50e+03 pdb=" O3' OMC 12498 " -0.673 2.00e-02 2.50e+03 pdb=" C2' OMC 12498 " -0.161 2.00e-02 2.50e+03 pdb=" O2' OMC 12498 " 0.979 2.00e-02 2.50e+03 pdb=" C1' OMC 12498 " 0.197 2.00e-02 2.50e+03 pdb=" N1 OMC 12498 " -0.958 2.00e-02 2.50e+03 ... (remaining 13839 not shown) Histogram of nonbonded interaction distances: 0.90 - 1.70: 7 1.70 - 2.50: 735 2.50 - 3.30: 174002 3.30 - 4.10: 537298 4.10 - 4.90: 760197 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1472239 Sorted by model distance: nonbonded pdb=" O2 U 12244 " pdb=" N7 A 12435 " model vdw 0.899 3.120 nonbonded pdb=" O3' A 5 76 " pdb=" O MET 5 101 " model vdw 1.082 3.040 nonbonded pdb=" N1 A 11021 " pdb=" O4 U 11141 " model vdw 1.376 2.496 nonbonded pdb=" N1 A 12013 " pdb=" O4 U 12613 " model vdw 1.456 2.496 nonbonded pdb=" O4 U 2 37 " pdb=" N1 A 2 397 " model vdw 1.486 2.496 ... (remaining 1472234 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain '4' and (resid 1 through 7 or resid 9 through 15 or resid 18 through 19 o \ r resid 21 through 31 or resid 33 through 36 or resid 38 through 45 or resid 48 \ through 53 or resid 56 through 76)) selection = (chain '6' and ((resid 1 and (name O5' or name C5' or name C4' or name O4' or na \ me C3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 or \ name N7 or name C5 or name C6 or name O6 or name N1 or name C2 or name N2 or nam \ e N3 or name C4 )) or resid 2 through 7 or resid 9 through 15 or resid 18 throug \ h 19 or resid 21 through 31 or resid 33 through 36 or resid 38 through 45 or res \ id 48 through 53 or resid 56 through 76)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.200 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.120 Extract box with map and model: 17.960 Check model and map are aligned: 1.660 Set scattering table: 1.060 Process input model: 599.310 Find NCS groups from input model: 3.310 Set up NCS constraints: 0.460 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:10.420 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 639.540 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7891 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.357 167250 Z= 0.501 Angle : 1.247 33.209 249538 Z= 0.841 Chirality : 0.105 3.729 31711 Planarity : 0.023 0.635 13842 Dihedral : 24.236 179.902 94806 Min Nonbonded Distance : 0.899 Molprobity Statistics. All-atom Clashscore : 7.48 Ramachandran Plot: Outliers : 1.46 % Allowed : 7.55 % Favored : 91.00 % Rotamer: Outliers : 6.07 % Allowed : 9.74 % Favored : 84.19 % Cbeta Deviations : 0.68 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.45 % Twisted General : 0.19 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.52 (0.09), residues: 6453 helix: -0.22 (0.08), residues: 2331 sheet: -2.92 (0.13), residues: 1050 loop : -2.35 (0.09), residues: 3072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.153 0.008 TRP 8 260 HIS 0.020 0.002 HIS 8 255 PHE 0.093 0.003 PHE 8 274 TYR 0.164 0.005 TYR 8 300 ARG 0.021 0.001 ARG 8 635 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2225 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 325 poor density : 1900 time to evaluate : 6.517 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 5 LYS cc_start: 0.7716 (tptt) cc_final: 0.7516 (tttm) REVERT: B 59 LYS cc_start: 0.8909 (OUTLIER) cc_final: 0.8648 (ttpt) REVERT: B 82 GLU cc_start: 0.8481 (mt-10) cc_final: 0.8183 (mt-10) REVERT: B 125 LYS cc_start: 0.7733 (ptmm) cc_final: 0.7482 (ptpp) REVERT: B 143 ASN cc_start: 0.8956 (t0) cc_final: 0.8738 (t160) REVERT: B 145 GLU cc_start: 0.8435 (mt-10) cc_final: 0.8011 (mt-10) REVERT: B 153 GLN cc_start: 0.8461 (mt0) cc_final: 0.8200 (mt0) REVERT: B 161 TYR cc_start: 0.8971 (p90) cc_final: 0.8760 (p90) REVERT: B 171 TYR cc_start: 0.8577 (m-80) cc_final: 0.8116 (m-80) REVERT: B 183 LYS cc_start: 0.8418 (mttp) cc_final: 0.8009 (mmpt) REVERT: B 194 GLU cc_start: 0.7221 (mp0) cc_final: 0.7015 (mp0) REVERT: B 262 ARG cc_start: 0.8636 (ttp-110) cc_final: 0.8425 (ttp80) REVERT: B 266 PHE cc_start: 0.8561 (m-80) cc_final: 0.8208 (m-10) REVERT: C 100 LEU cc_start: 0.8334 (tt) cc_final: 0.7639 (tm) REVERT: C 105 LYS cc_start: 0.8650 (mmtt) cc_final: 0.8291 (mmmt) REVERT: C 169 ARG cc_start: 0.8741 (ttt90) cc_final: 0.8327 (ttt180) REVERT: C 184 ARG cc_start: 0.6311 (mtt180) cc_final: 0.6053 (mtt180) REVERT: D 25 GLU cc_start: 0.8183 (OUTLIER) cc_final: 0.7769 (tm-30) REVERT: D 48 THR cc_start: 0.8628 (p) cc_final: 0.8301 (t) REVERT: D 102 ARG cc_start: 0.7411 (mtt90) cc_final: 0.7198 (mtt-85) REVERT: D 117 ARG cc_start: 0.7768 (mtp180) cc_final: 0.7564 (ttp80) REVERT: D 181 ILE cc_start: 0.7655 (mt) cc_final: 0.7034 (mt) REVERT: E 11 GLU cc_start: 0.7628 (mt-10) cc_final: 0.6690 (mp0) REVERT: E 28 VAL cc_start: 0.9091 (p) cc_final: 0.8881 (t) REVERT: E 33 LYS cc_start: 0.8250 (pttt) cc_final: 0.7970 (pttm) REVERT: E 40 VAL cc_start: 0.7875 (p) cc_final: 0.6672 (t) REVERT: E 42 GLU cc_start: 0.6785 (OUTLIER) cc_final: 0.6578 (pm20) REVERT: E 69 LYS cc_start: 0.8442 (mttp) cc_final: 0.8171 (mttp) REVERT: E 84 PRO cc_start: 0.9090 (Cg_exo) cc_final: 0.8827 (Cg_endo) REVERT: E 85 ILE cc_start: 0.8814 (tp) cc_final: 0.8392 (tp) REVERT: E 106 ILE cc_start: 0.7045 (OUTLIER) cc_final: 0.6722 (pt) REVERT: E 128 TYR cc_start: 0.8336 (t80) cc_final: 0.7863 (t80) REVERT: E 144 ASP cc_start: 0.7857 (m-30) cc_final: 0.7253 (p0) REVERT: E 145 LYS cc_start: 0.7361 (mmtt) cc_final: 0.6671 (tttm) REVERT: E 152 LEU cc_start: 0.8698 (pt) cc_final: 0.8493 (pt) REVERT: F 9 VAL cc_start: 0.7346 (OUTLIER) cc_final: 0.7086 (t) REVERT: F 29 LYS cc_start: 0.7647 (OUTLIER) cc_final: 0.6455 (mtpp) REVERT: F 83 PHE cc_start: 0.7487 (m-80) cc_final: 0.7181 (m-80) REVERT: F 84 THR cc_start: 0.7277 (m) cc_final: 0.6724 (p) REVERT: F 104 ASN cc_start: 0.7983 (t0) cc_final: 0.7733 (t0) REVERT: F 129 THR cc_start: 0.7674 (p) cc_final: 0.7446 (p) REVERT: F 134 LYS cc_start: 0.8150 (mtpp) cc_final: 0.7854 (mmmt) REVERT: F 153 ARG cc_start: 0.8075 (ttm170) cc_final: 0.7642 (mtp85) REVERT: F 155 GLU cc_start: 0.8123 (OUTLIER) cc_final: 0.7551 (mp0) REVERT: F 171 THR cc_start: 0.8207 (p) cc_final: 0.7807 (p) REVERT: I 10 LEU cc_start: 0.2192 (OUTLIER) cc_final: 0.1693 (mp) REVERT: I 11 GLN cc_start: 0.1865 (OUTLIER) cc_final: 0.1642 (pm20) REVERT: J 1 MET cc_start: 0.5964 (ptp) cc_final: 0.4872 (pp-130) REVERT: J 35 ARG cc_start: 0.7587 (mtt90) cc_final: 0.7271 (mtt-85) REVERT: J 74 TYR cc_start: 0.9208 (m-80) cc_final: 0.8926 (m-80) REVERT: J 75 TYR cc_start: 0.8639 (m-80) cc_final: 0.8421 (m-80) REVERT: J 108 MET cc_start: 0.8444 (mtt) cc_final: 0.8237 (mtt) REVERT: J 121 LYS cc_start: 0.8622 (mtmm) cc_final: 0.8397 (mtpt) REVERT: J 128 ASN cc_start: 0.7844 (OUTLIER) cc_final: 0.7401 (t0) REVERT: J 140 LEU cc_start: 0.7055 (tp) cc_final: 0.6760 (tp) REVERT: K 20 MET cc_start: 0.8742 (ttp) cc_final: 0.8391 (ttp) REVERT: K 51 LYS cc_start: 0.7723 (mttt) cc_final: 0.7226 (mmmt) REVERT: K 54 LYS cc_start: 0.8435 (tttt) cc_final: 0.8117 (tttm) REVERT: K 78 ARG cc_start: 0.8855 (mtt90) cc_final: 0.8506 (mtm-85) REVERT: K 93 GLN cc_start: 0.7952 (pt0) cc_final: 0.7738 (pm20) REVERT: K 113 MET cc_start: 0.7546 (tpp) cc_final: 0.7298 (mmt) REVERT: L 61 LEU cc_start: 0.9268 (mt) cc_final: 0.8873 (mm) REVERT: L 78 ARG cc_start: 0.7458 (mtp-110) cc_final: 0.7183 (mtt-85) REVERT: L 81 ASP cc_start: 0.8024 (m-30) cc_final: 0.7485 (m-30) REVERT: M 66 ARG cc_start: 0.8905 (mmm-85) cc_final: 0.8697 (mmm-85) REVERT: M 73 ILE cc_start: 0.9463 (mm) cc_final: 0.9222 (mp) REVERT: M 97 GLN cc_start: 0.8753 (mp10) cc_final: 0.8394 (mp10) REVERT: M 129 THR cc_start: 0.8460 (t) cc_final: 0.8082 (p) REVERT: N 107 ASN cc_start: 0.8707 (t0) cc_final: 0.8300 (t0) REVERT: O 8 ILE cc_start: 0.6238 (mt) cc_final: 0.6017 (mt) REVERT: O 31 THR cc_start: 0.8861 (OUTLIER) cc_final: 0.8556 (t) REVERT: O 39 VAL cc_start: 0.8946 (t) cc_final: 0.8622 (p) REVERT: O 46 GLU cc_start: 0.7976 (pt0) cc_final: 0.7437 (mm-30) REVERT: O 65 THR cc_start: 0.7356 (p) cc_final: 0.7027 (p) REVERT: O 68 LYS cc_start: 0.7298 (mtmt) cc_final: 0.7077 (mtpp) REVERT: P 2 SER cc_start: 0.6001 (OUTLIER) cc_final: 0.5672 (m) REVERT: P 27 GLU cc_start: 0.7490 (tt0) cc_final: 0.7192 (tt0) REVERT: P 38 LYS cc_start: 0.8382 (tttp) cc_final: 0.8086 (ttmt) REVERT: P 51 ARG cc_start: 0.8427 (ttp80) cc_final: 0.8036 (ttt90) REVERT: P 68 GLU cc_start: 0.7627 (tp30) cc_final: 0.7315 (tp30) REVERT: P 87 LYS cc_start: 0.8836 (mmtm) cc_final: 0.8538 (mmtm) REVERT: P 102 GLU cc_start: 0.7548 (OUTLIER) cc_final: 0.6992 (pp20) REVERT: P 113 ARG cc_start: 0.7756 (ttp-110) cc_final: 0.7260 (ttp80) REVERT: Q 41 LYS cc_start: 0.8517 (OUTLIER) cc_final: 0.8314 (tppt) REVERT: R 41 ILE cc_start: 0.8304 (mt) cc_final: 0.8046 (mt) REVERT: R 60 LYS cc_start: 0.7171 (mttt) cc_final: 0.6811 (tppp) REVERT: R 68 ARG cc_start: 0.8537 (mtm180) cc_final: 0.8321 (mmm-85) REVERT: R 76 LYS cc_start: 0.9000 (mttm) cc_final: 0.8710 (mmmm) REVERT: R 85 LYS cc_start: 0.8238 (mttt) cc_final: 0.7877 (mptm) REVERT: R 87 GLN cc_start: 0.8251 (tt0) cc_final: 0.7782 (tm-30) REVERT: S 70 LYS cc_start: 0.7093 (mttt) cc_final: 0.6354 (mtmt) REVERT: S 88 ARG cc_start: 0.8909 (mmm-85) cc_final: 0.8661 (mmm-85) REVERT: S 92 ARG cc_start: 0.6894 (mtt180) cc_final: 0.6577 (mtp180) REVERT: S 108 SER cc_start: 0.7793 (p) cc_final: 0.7179 (t) REVERT: T 29 THR cc_start: 0.8496 (m) cc_final: 0.8026 (p) REVERT: T 49 LYS cc_start: 0.6817 (OUTLIER) cc_final: 0.6147 (mmmm) REVERT: T 87 LEU cc_start: 0.8633 (mt) cc_final: 0.8370 (mt) REVERT: U 12 ILE cc_start: 0.8229 (tt) cc_final: 0.7946 (tp) REVERT: U 43 LYS cc_start: 0.7992 (mtmm) cc_final: 0.7606 (ttpt) REVERT: V 2 PHE cc_start: 0.6829 (m-80) cc_final: 0.6066 (m-10) REVERT: V 18 ARG cc_start: 0.8054 (mmt180) cc_final: 0.7810 (mtt180) REVERT: V 50 MET cc_start: 0.7832 (mtt) cc_final: 0.7585 (mtt) REVERT: V 68 LYS cc_start: 0.7678 (mptt) cc_final: 0.6811 (tptp) REVERT: V 73 LYS cc_start: 0.7971 (mttt) cc_final: 0.7664 (ttmm) REVERT: V 76 ASP cc_start: 0.8296 (t70) cc_final: 0.8032 (t0) REVERT: V 86 LEU cc_start: 0.8813 (mt) cc_final: 0.8591 (mt) REVERT: W 14 ARG cc_start: 0.8982 (mtm-85) cc_final: 0.8741 (mtm180) REVERT: W 56 ASP cc_start: 0.8512 (p0) cc_final: 0.7896 (p0) REVERT: W 75 LYS cc_start: 0.8524 (mttp) cc_final: 0.8276 (mtpt) REVERT: W 76 ASN cc_start: 0.8489 (m-40) cc_final: 0.8207 (m-40) REVERT: W 78 LYS cc_start: 0.8533 (mptt) cc_final: 0.7840 (mmtt) REVERT: X 11 ARG cc_start: 0.8792 (mtp85) cc_final: 0.8196 (mtp180) REVERT: a 5 ILE cc_start: 0.6894 (OUTLIER) cc_final: 0.6378 (tt) REVERT: a 11 GLU cc_start: 0.7953 (tt0) cc_final: 0.6964 (mp0) REVERT: a 24 ILE cc_start: 0.6468 (pt) cc_final: 0.6132 (pp) REVERT: a 64 PHE cc_start: 0.4936 (t80) cc_final: 0.4376 (t80) REVERT: b 7 LYS cc_start: 0.8625 (tttt) cc_final: 0.8343 (tttt) REVERT: b 12 LYS cc_start: 0.8330 (tptt) cc_final: 0.8116 (mmmt) REVERT: b 17 ARG cc_start: 0.8434 (mtt180) cc_final: 0.7905 (mtt90) REVERT: c 37 LYS cc_start: 0.8598 (mttt) cc_final: 0.8204 (mtpm) REVERT: c 40 ASP cc_start: 0.8595 (t70) cc_final: 0.8384 (t0) REVERT: c 50 LYS cc_start: 0.8511 (mtmt) cc_final: 0.8055 (pttt) REVERT: d 39 ARG cc_start: 0.8980 (mmt180) cc_final: 0.8621 (mmt180) REVERT: e 19 LYS cc_start: 0.8091 (mmpt) cc_final: 0.7831 (mttp) REVERT: e 25 LYS cc_start: 0.8925 (tttp) cc_final: 0.8686 (tttp) REVERT: e 30 ARG cc_start: 0.9063 (OUTLIER) cc_final: 0.8737 (tpt170) REVERT: e 49 MET cc_start: 0.8509 (mmm) cc_final: 0.8163 (mmm) REVERT: e 52 LYS cc_start: 0.8760 (ttpt) cc_final: 0.8111 (tppp) REVERT: f 4 ARG cc_start: 0.7787 (OUTLIER) cc_final: 0.7474 (mtp180) REVERT: f 8 LYS cc_start: 0.8357 (mttt) cc_final: 0.8071 (mtpt) REVERT: f 13 ASN cc_start: 0.8262 (m-40) cc_final: 0.8017 (m110) REVERT: f 15 LYS cc_start: 0.8233 (tttp) cc_final: 0.7735 (mmpt) REVERT: f 35 GLN cc_start: 0.8991 (mt0) cc_final: 0.8637 (mt0) REVERT: f 36 ARG cc_start: 0.8610 (ttt-90) cc_final: 0.8128 (ttt180) REVERT: f 37 GLN cc_start: 0.8803 (mt0) cc_final: 0.8548 (mt0) REVERT: g 28 LYS cc_start: 0.6951 (tttt) cc_final: 0.6499 (ptpt) REVERT: g 30 PHE cc_start: 0.6726 (m-80) cc_final: 0.6201 (m-80) REVERT: g 39 HIS cc_start: 0.7553 (m90) cc_final: 0.7317 (m-70) REVERT: g 56 GLU cc_start: 0.8105 (tp30) cc_final: 0.7240 (tp30) REVERT: g 59 LYS cc_start: 0.7499 (tttt) cc_final: 0.7032 (mmtt) REVERT: g 63 ARG cc_start: 0.7405 (ptt90) cc_final: 0.6919 (mtm180) REVERT: g 78 GLU cc_start: 0.7913 (tp30) cc_final: 0.7335 (tp30) REVERT: g 103 ASN cc_start: 0.8270 (t0) cc_final: 0.7757 (t0) REVERT: g 129 LEU cc_start: 0.0797 (OUTLIER) cc_final: -0.0412 (tm) REVERT: g 133 GLU cc_start: 0.8092 (mm-30) cc_final: 0.7679 (tt0) REVERT: g 136 MET cc_start: 0.7399 (mmm) cc_final: 0.7105 (ttp) REVERT: g 139 ARG cc_start: 0.6985 (tpp-160) cc_final: 0.6544 (ttm170) REVERT: g 162 PHE cc_start: 0.7597 (t80) cc_final: 0.7375 (t80) REVERT: g 169 GLU cc_start: 0.7739 (mm-30) cc_final: 0.7167 (mm-30) REVERT: g 199 VAL cc_start: 0.7590 (p) cc_final: 0.7019 (t) REVERT: g 203 ASN cc_start: 0.7847 (t0) cc_final: 0.7582 (t0) REVERT: h 25 ASN cc_start: 0.8386 (m-40) cc_final: 0.8009 (m110) REVERT: h 28 GLU cc_start: 0.7546 (pm20) cc_final: 0.7303 (pm20) REVERT: h 31 ASP cc_start: 0.7280 (m-30) cc_final: 0.7005 (m-30) REVERT: h 42 TYR cc_start: 0.7717 (t80) cc_final: 0.7397 (t80) REVERT: h 110 GLU cc_start: 0.7442 (mp0) cc_final: 0.7168 (mp0) REVERT: h 135 LYS cc_start: 0.6713 (ttpp) cc_final: 0.6429 (mmmt) REVERT: h 139 GLN cc_start: 0.7547 (mt0) cc_final: 0.7030 (mt0) REVERT: h 140 ASN cc_start: 0.8217 (m-40) cc_final: 0.7567 (m-40) REVERT: h 166 GLU cc_start: 0.7326 (tt0) cc_final: 0.7083 (mt-10) REVERT: h 169 ARG cc_start: 0.7825 (tmm160) cc_final: 0.7528 (ttp80) REVERT: h 177 THR cc_start: 0.8805 (m) cc_final: 0.8552 (m) REVERT: h 179 ARG cc_start: 0.8365 (ptt-90) cc_final: 0.7899 (ptp90) REVERT: h 185 ASN cc_start: 0.9128 (t0) cc_final: 0.8888 (m-40) REVERT: i 69 GLU cc_start: 0.7550 (tp30) cc_final: 0.6679 (tp30) REVERT: i 74 ASN cc_start: 0.8167 (m-40) cc_final: 0.7869 (m110) REVERT: i 124 MET cc_start: 0.6741 (mtt) cc_final: 0.6133 (mmt) REVERT: i 151 LYS cc_start: 0.7475 (pttt) cc_final: 0.7166 (mmmt) REVERT: i 172 GLU cc_start: 0.5991 (mm-30) cc_final: 0.5743 (mm-30) REVERT: i 179 GLU cc_start: 0.6762 (pt0) cc_final: 0.6079 (pm20) REVERT: j 14 LYS cc_start: 0.9211 (ptmt) cc_final: 0.8972 (ptmm) REVERT: j 26 LYS cc_start: 0.8567 (tttt) cc_final: 0.8268 (tptt) REVERT: j 65 GLU cc_start: 0.6775 (mm-30) cc_final: 0.6532 (mt-10) REVERT: j 101 GLU cc_start: 0.7733 (tp30) cc_final: 0.7476 (tp30) REVERT: j 115 LEU cc_start: 0.8513 (OUTLIER) cc_final: 0.8275 (mm) REVERT: j 138 ARG cc_start: 0.7338 (OUTLIER) cc_final: 0.6907 (tpp-160) REVERT: k 14 GLN cc_start: 0.8045 (OUTLIER) cc_final: 0.7843 (mp10) REVERT: k 37 HIS cc_start: 0.7991 (m-70) cc_final: 0.7602 (m170) REVERT: l 23 LEU cc_start: 0.7709 (OUTLIER) cc_final: 0.7402 (tm) REVERT: l 32 VAL cc_start: 0.8624 (p) cc_final: 0.8416 (m) REVERT: l 47 LEU cc_start: 0.8285 (mp) cc_final: 0.8033 (mm) REVERT: l 60 GLU cc_start: 0.7106 (mm-30) cc_final: 0.6782 (mm-30) REVERT: l 63 GLU cc_start: 0.8081 (tm-30) cc_final: 0.7846 (mt-10) REVERT: l 115 SER cc_start: 0.8228 (t) cc_final: 0.7876 (p) REVERT: l 126 ASP cc_start: 0.7711 (m-30) cc_final: 0.7285 (m-30) REVERT: l 137 LYS cc_start: 0.7662 (tptt) cc_final: 0.7373 (ttmt) REVERT: l 139 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7745 (tm-30) REVERT: l 149 LYS cc_start: 0.7932 (ttmm) cc_final: 0.7433 (tptp) REVERT: m 31 LYS cc_start: 0.7424 (tttt) cc_final: 0.6988 (ptmm) REVERT: m 48 ASP cc_start: 0.8018 (t70) cc_final: 0.7251 (t70) REVERT: m 85 ILE cc_start: 0.9142 (mm) cc_final: 0.8859 (mm) REVERT: n 20 PHE cc_start: 0.7756 (m-80) cc_final: 0.7545 (m-80) REVERT: n 30 ILE cc_start: 0.8120 (mt) cc_final: 0.7809 (mt) REVERT: n 61 LEU cc_start: 0.7592 (OUTLIER) cc_final: 0.7243 (mt) REVERT: n 94 LEU cc_start: 0.7652 (mt) cc_final: 0.7149 (mt) REVERT: n 98 LEU cc_start: 0.5160 (OUTLIER) cc_final: 0.4885 (mm) REVERT: n 113 ARG cc_start: 0.8698 (ptm160) cc_final: 0.8445 (ptm-80) REVERT: o 64 GLN cc_start: 0.8593 (mt0) cc_final: 0.8062 (mt0) REVERT: p 46 THR cc_start: 0.9008 (p) cc_final: 0.8793 (p) REVERT: p 68 GLU cc_start: 0.8278 (mt-10) cc_final: 0.8002 (mt-10) REVERT: p 87 LYS cc_start: 0.8165 (ttmt) cc_final: 0.7963 (tttp) REVERT: p 108 THR cc_start: 0.8024 (m) cc_final: 0.7741 (m) REVERT: q 10 LYS cc_start: 0.8379 (tmtp) cc_final: 0.8135 (tptp) REVERT: q 55 VAL cc_start: 0.7966 (t) cc_final: 0.7737 (p) REVERT: q 94 ARG cc_start: 0.8674 (mtp180) cc_final: 0.8282 (mtp180) REVERT: r 7 ILE cc_start: 0.8430 (pt) cc_final: 0.8178 (pp) REVERT: r 27 LYS cc_start: 0.8106 (OUTLIER) cc_final: 0.7576 (tppp) REVERT: r 33 ILE cc_start: 0.7155 (mm) cc_final: 0.6854 (mm) REVERT: r 59 GLU cc_start: 0.7293 (OUTLIER) cc_final: 0.6967 (mm-30) REVERT: r 63 PHE cc_start: 0.7317 (m-80) cc_final: 0.7004 (m-80) REVERT: r 66 GLU cc_start: 0.7913 (OUTLIER) cc_final: 0.7419 (tp30) REVERT: r 81 MET cc_start: 0.7225 (mmt) cc_final: 0.6999 (mtt) REVERT: r 83 LEU cc_start: 0.8138 (OUTLIER) cc_final: 0.7873 (mp) REVERT: s 30 ILE cc_start: 0.6565 (mp) cc_final: 0.6340 (mm) REVERT: s 67 THR cc_start: 0.9134 (p) cc_final: 0.8917 (p) REVERT: s 96 LEU cc_start: 0.9477 (tp) cc_final: 0.9211 (tp) REVERT: s 97 LYS cc_start: 0.8573 (ptmt) cc_final: 0.8365 (pttp) REVERT: t 59 MET cc_start: 0.8235 (mtt) cc_final: 0.7789 (mtt) REVERT: u 14 ARG cc_start: 0.8616 (mtp-110) cc_final: 0.8400 (mtt-85) REVERT: u 23 ASP cc_start: 0.8198 (t0) cc_final: 0.7866 (t0) REVERT: u 52 LEU cc_start: 0.9115 (mp) cc_final: 0.8841 (mt) REVERT: u 79 ASN cc_start: 0.5636 (m-40) cc_final: 0.5132 (m110) REVERT: u 80 LYS cc_start: 0.5999 (OUTLIER) cc_final: 0.5647 (ptmm) REVERT: v 17 MET cc_start: 0.7684 (ptt) cc_final: 0.7389 (ptt) REVERT: v 38 ILE cc_start: 0.8587 (OUTLIER) cc_final: 0.8325 (pt) REVERT: v 55 ILE cc_start: 0.7681 (OUTLIER) cc_final: 0.7469 (tt) REVERT: v 77 ARG cc_start: 0.7588 (mtp-110) cc_final: 0.7325 (ptm-80) REVERT: w 10 PHE cc_start: 0.4531 (t80) cc_final: 0.3801 (t80) REVERT: w 12 ARG cc_start: 0.5944 (mtp180) cc_final: 0.5729 (mpt-90) REVERT: w 26 ILE cc_start: 0.8049 (pt) cc_final: 0.7484 (mp) REVERT: w 28 THR cc_start: 0.8350 (m) cc_final: 0.7872 (t) REVERT: x 4 SER cc_start: 0.8386 (m) cc_final: 0.7959 (t) REVERT: x 32 ARG cc_start: 0.6882 (OUTLIER) cc_final: 0.6616 (tpt-90) REVERT: x 56 GLN cc_start: 0.7968 (mt0) cc_final: 0.7656 (mt0) REVERT: x 66 MET cc_start: 0.8117 (mtt) cc_final: 0.7823 (mtt) REVERT: x 71 LEU cc_start: 0.8679 (mt) cc_final: 0.8479 (mm) REVERT: y 14 SER cc_start: 0.7196 (m) cc_final: 0.6678 (m) REVERT: y 15 GLU cc_start: 0.7540 (OUTLIER) cc_final: 0.6067 (tm-30) REVERT: y 19 LYS cc_start: 0.8138 (mtmm) cc_final: 0.6814 (mttp) REVERT: z 40 LYS cc_start: 0.8438 (mtmt) cc_final: 0.8183 (mtpt) REVERT: 8 432 HIS cc_start: 0.5794 (t-90) cc_final: 0.5036 (t-90) REVERT: 8 435 VAL cc_start: 0.2865 (t) cc_final: 0.1993 (t) REVERT: 8 438 ARG cc_start: 0.3553 (mtm-85) cc_final: 0.2945 (mtm180) REVERT: 8 487 ARG cc_start: 0.6601 (OUTLIER) cc_final: 0.6064 (tpt170) REVERT: 8 600 GLU cc_start: 0.7467 (tp30) cc_final: 0.7241 (tm-30) REVERT: 8 602 VAL cc_start: 0.6485 (OUTLIER) cc_final: 0.6236 (m) REVERT: 8 608 HIS cc_start: 0.7798 (p90) cc_final: 0.7394 (p90) REVERT: 8 616 ILE cc_start: 0.7462 (OUTLIER) cc_final: 0.7056 (mt) REVERT: 8 624 PHE cc_start: 0.7719 (t80) cc_final: 0.7145 (t80) REVERT: 8 625 ILE cc_start: 0.7894 (mt) cc_final: 0.7621 (mt) REVERT: 8 651 ARG cc_start: 0.5951 (mtp85) cc_final: 0.5247 (mtt-85) REVERT: 8 653 VAL cc_start: 0.8301 (t) cc_final: 0.8019 (p) REVERT: 8 654 ASP cc_start: 0.6143 (p0) cc_final: 0.5095 (t0) REVERT: 8 665 TYR cc_start: 0.5089 (OUTLIER) cc_final: 0.4734 (m-80) REVERT: 8 670 ARG cc_start: 0.4962 (ttt90) cc_final: 0.4750 (mtp85) REVERT: 8 675 ASP cc_start: 0.4957 (t70) cc_final: 0.4749 (t70) REVERT: 8 691 LYS cc_start: 0.2615 (OUTLIER) cc_final: 0.2320 (mttp) REVERT: 8 697 VAL cc_start: 0.6635 (t) cc_final: 0.6199 (p) REVERT: 8 726 LEU cc_start: 0.6689 (mt) cc_final: 0.6380 (tp) REVERT: 8 737 ASP cc_start: 0.5244 (p0) cc_final: 0.4971 (p0) REVERT: 5 101 MET cc_start: 0.5795 (OUTLIER) cc_final: 0.5434 (tmt) outliers start: 325 outliers final: 65 residues processed: 2106 average time/residue: 2.2608 time to fit residues: 6841.8338 Evaluate side-chains 1562 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 1457 time to evaluate : 6.546 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 59 LYS Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain D residue 25 GLU Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain E residue 42 GLU Chi-restraints excluded: chain E residue 106 ILE Chi-restraints excluded: chain E residue 123 ASP Chi-restraints excluded: chain F residue 9 VAL Chi-restraints excluded: chain F residue 29 LYS Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 11 GLN Chi-restraints excluded: chain J residue 43 GLU Chi-restraints excluded: chain J residue 128 ASN Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain O residue 31 THR Chi-restraints excluded: chain P residue 2 SER Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 102 GLU Chi-restraints excluded: chain Q residue 18 LEU Chi-restraints excluded: chain Q residue 41 LYS Chi-restraints excluded: chain Q residue 51 ARG Chi-restraints excluded: chain Q residue 91 ASP Chi-restraints excluded: chain S residue 76 VAL Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 30 ILE Chi-restraints excluded: chain T residue 49 LYS Chi-restraints excluded: chain a residue 5 ILE Chi-restraints excluded: chain a residue 44 PHE Chi-restraints excluded: chain b residue 27 SER Chi-restraints excluded: chain d residue 24 THR Chi-restraints excluded: chain e residue 30 ARG Chi-restraints excluded: chain e residue 54 ASP Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 4 ARG Chi-restraints excluded: chain f residue 26 ILE Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 220 THR Chi-restraints excluded: chain h residue 3 GLN Chi-restraints excluded: chain h residue 55 ILE Chi-restraints excluded: chain h residue 162 ILE Chi-restraints excluded: chain h residue 200 VAL Chi-restraints excluded: chain j residue 60 ILE Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 115 LEU Chi-restraints excluded: chain j residue 122 ASN Chi-restraints excluded: chain j residue 138 ARG Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 54 LEU Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain n residue 61 LEU Chi-restraints excluded: chain n residue 98 LEU Chi-restraints excluded: chain o residue 77 VAL Chi-restraints excluded: chain p residue 65 VAL Chi-restraints excluded: chain p residue 107 ILE Chi-restraints excluded: chain q residue 52 VAL Chi-restraints excluded: chain q residue 82 ILE Chi-restraints excluded: chain r residue 16 VAL Chi-restraints excluded: chain r residue 27 LYS Chi-restraints excluded: chain r residue 34 LEU Chi-restraints excluded: chain r residue 59 GLU Chi-restraints excluded: chain r residue 66 GLU Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain t residue 18 ASP Chi-restraints excluded: chain u residue 36 VAL Chi-restraints excluded: chain u residue 80 LYS Chi-restraints excluded: chain v residue 38 ILE Chi-restraints excluded: chain v residue 55 ILE Chi-restraints excluded: chain v residue 67 LEU Chi-restraints excluded: chain x residue 13 LEU Chi-restraints excluded: chain x residue 32 ARG Chi-restraints excluded: chain y residue 6 SER Chi-restraints excluded: chain y residue 15 GLU Chi-restraints excluded: chain y residue 27 MET Chi-restraints excluded: chain y residue 67 ILE Chi-restraints excluded: chain z residue 20 LYS Chi-restraints excluded: chain 8 residue 39 TRP Chi-restraints excluded: chain 8 residue 84 LEU Chi-restraints excluded: chain 8 residue 112 ASP Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 128 SER Chi-restraints excluded: chain 8 residue 134 ASN Chi-restraints excluded: chain 8 residue 191 ILE Chi-restraints excluded: chain 8 residue 265 LYS Chi-restraints excluded: chain 8 residue 275 ASP Chi-restraints excluded: chain 8 residue 313 ASN Chi-restraints excluded: chain 8 residue 339 ARG Chi-restraints excluded: chain 8 residue 344 HIS Chi-restraints excluded: chain 8 residue 396 GLU Chi-restraints excluded: chain 8 residue 457 MET Chi-restraints excluded: chain 8 residue 470 ASN Chi-restraints excluded: chain 8 residue 487 ARG Chi-restraints excluded: chain 8 residue 602 VAL Chi-restraints excluded: chain 8 residue 605 LEU Chi-restraints excluded: chain 8 residue 616 ILE Chi-restraints excluded: chain 8 residue 635 ARG Chi-restraints excluded: chain 8 residue 665 TYR Chi-restraints excluded: chain 8 residue 667 LEU Chi-restraints excluded: chain 8 residue 681 ARG Chi-restraints excluded: chain 8 residue 691 LYS Chi-restraints excluded: chain 5 residue 101 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 937 optimal weight: 6.9990 chunk 841 optimal weight: 3.9990 chunk 466 optimal weight: 2.9990 chunk 287 optimal weight: 0.6980 chunk 567 optimal weight: 0.9980 chunk 449 optimal weight: 0.8980 chunk 870 optimal weight: 10.0000 chunk 336 optimal weight: 0.8980 chunk 529 optimal weight: 2.9990 chunk 647 optimal weight: 1.9990 chunk 1008 optimal weight: 7.9990 overall best weight: 1.0982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 136 ASN ** D 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 30 GLN E 27 GLN E 37 ASN E 63 GLN ** E 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 64 GLN G 28 ASN K 3 GLN K 9 ASN N 11 ASN O 29 HIS O 67 ASN R 11 GLN S 15 GLN U 69 ASN ** U 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 24 ASN V 49 ASN V 75 GLN W 40 GLN W 50 ASN X 16 ASN a 41 HIS g 51 ASN g 89 GLN g 146 ASN i 116 GLN i 136 GLN i 152 GLN ** j 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 52 ASN k 63 ASN ** k 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 35 GLN p 15 GLN p 119 ASN ** s 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 66 GLN t 20 ASN ** v 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 51 ASN x 52 HIS y 21 ASN y 52 ASN y 68 HIS ** 8 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 118 GLN 8 131 GLN 8 134 ASN 8 187 ASN 8 299 HIS ** 8 493 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7966 moved from start: 0.2392 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.090 167250 Z= 0.227 Angle : 0.726 15.935 249538 Z= 0.388 Chirality : 0.039 0.471 31711 Planarity : 0.007 0.131 13842 Dihedral : 24.160 179.178 82247 Min Nonbonded Distance : 1.814 Molprobity Statistics. All-atom Clashscore : 11.44 Ramachandran Plot: Outliers : 0.36 % Allowed : 5.07 % Favored : 94.58 % Rotamer: Outliers : 7.28 % Allowed : 21.04 % Favored : 71.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.45 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.69 (0.10), residues: 6453 helix: 2.03 (0.11), residues: 2363 sheet: -2.31 (0.14), residues: 1081 loop : -1.83 (0.10), residues: 3009 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP 8 657 HIS 0.007 0.001 HIS 8 123 PHE 0.027 0.002 PHE h 130 TYR 0.028 0.002 TYR 8 205 ARG 0.011 0.001 ARG z 17 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1987 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 390 poor density : 1597 time to evaluate : 6.591 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 59 LYS cc_start: 0.8913 (OUTLIER) cc_final: 0.8545 (ttpt) REVERT: B 70 ASN cc_start: 0.7583 (m-40) cc_final: 0.7337 (p0) REVERT: B 82 GLU cc_start: 0.8379 (mt-10) cc_final: 0.8131 (mt-10) REVERT: B 133 ARG cc_start: 0.7688 (ptt-90) cc_final: 0.7369 (ptp90) REVERT: B 145 GLU cc_start: 0.8466 (mt-10) cc_final: 0.8093 (mt-10) REVERT: B 161 TYR cc_start: 0.8589 (p90) cc_final: 0.8266 (p90) REVERT: B 171 TYR cc_start: 0.8639 (m-80) cc_final: 0.7929 (m-80) REVERT: B 182 ARG cc_start: 0.8582 (ttt-90) cc_final: 0.8147 (mtp180) REVERT: B 183 LYS cc_start: 0.8245 (mttp) cc_final: 0.7797 (mmpt) REVERT: B 266 PHE cc_start: 0.8485 (m-80) cc_final: 0.8237 (m-10) REVERT: B 271 ARG cc_start: 0.8688 (OUTLIER) cc_final: 0.7648 (ptm-80) REVERT: C 84 LEU cc_start: 0.7270 (mt) cc_final: 0.7031 (mp) REVERT: C 105 LYS cc_start: 0.8589 (mmtt) cc_final: 0.8257 (mmmt) REVERT: C 136 ASN cc_start: 0.8669 (t0) cc_final: 0.8378 (t0) REVERT: D 22 ASP cc_start: 0.6647 (m-30) cc_final: 0.6381 (m-30) REVERT: D 46 GLN cc_start: 0.8749 (mp10) cc_final: 0.8387 (mp10) REVERT: D 51 GLU cc_start: 0.8444 (mt-10) cc_final: 0.8018 (mt-10) REVERT: D 88 ARG cc_start: 0.8294 (mmm160) cc_final: 0.7961 (mmp80) REVERT: D 102 ARG cc_start: 0.7536 (mtt90) cc_final: 0.6966 (mtt-85) REVERT: D 120 VAL cc_start: 0.8211 (t) cc_final: 0.7742 (t) REVERT: D 156 ASN cc_start: 0.6753 (m-40) cc_final: 0.6085 (t0) REVERT: E 85 ILE cc_start: 0.8636 (tp) cc_final: 0.8212 (tp) REVERT: E 115 ARG cc_start: 0.4663 (mmp80) cc_final: 0.4384 (mmp-170) REVERT: E 128 TYR cc_start: 0.8597 (t80) cc_final: 0.8201 (t80) REVERT: E 143 TYR cc_start: 0.7123 (t80) cc_final: 0.6666 (t80) REVERT: E 144 ASP cc_start: 0.7779 (m-30) cc_final: 0.7140 (p0) REVERT: E 145 LYS cc_start: 0.7102 (mmtt) cc_final: 0.6708 (tttm) REVERT: F 29 LYS cc_start: 0.7645 (OUTLIER) cc_final: 0.7238 (pptt) REVERT: F 83 PHE cc_start: 0.7393 (m-80) cc_final: 0.7067 (m-80) REVERT: F 84 THR cc_start: 0.7683 (m) cc_final: 0.7323 (p) REVERT: F 155 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7638 (mp0) REVERT: F 157 TYR cc_start: 0.8456 (m-80) cc_final: 0.8218 (m-80) REVERT: H 38 MET cc_start: 0.3328 (mtm) cc_final: 0.2615 (tpt) REVERT: I 10 LEU cc_start: 0.2057 (OUTLIER) cc_final: 0.1428 (mp) REVERT: I 11 GLN cc_start: 0.2405 (OUTLIER) cc_final: 0.1876 (pp30) REVERT: I 135 MET cc_start: 0.1092 (mtt) cc_final: 0.0861 (mpm) REVERT: J 1 MET cc_start: 0.6134 (ptp) cc_final: 0.4857 (pmt) REVERT: J 35 ARG cc_start: 0.7914 (mtt90) cc_final: 0.7196 (mtt-85) REVERT: J 43 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7686 (mp0) REVERT: J 75 TYR cc_start: 0.8657 (m-80) cc_final: 0.8351 (m-80) REVERT: J 108 MET cc_start: 0.8537 (mtt) cc_final: 0.8184 (mtt) REVERT: K 51 LYS cc_start: 0.7727 (mttt) cc_final: 0.7333 (mmmt) REVERT: K 78 ARG cc_start: 0.8772 (mtt90) cc_final: 0.8412 (mtm-85) REVERT: K 93 GLN cc_start: 0.7855 (pt0) cc_final: 0.7414 (pm20) REVERT: K 105 ARG cc_start: 0.7804 (mmt-90) cc_final: 0.7308 (mmt180) REVERT: K 122 VAL cc_start: 0.8661 (t) cc_final: 0.8324 (t) REVERT: L 78 ARG cc_start: 0.7209 (mtp-110) cc_final: 0.6919 (mtt90) REVERT: L 81 ASP cc_start: 0.8176 (m-30) cc_final: 0.7707 (m-30) REVERT: M 6 ARG cc_start: 0.7388 (mmm-85) cc_final: 0.7095 (mtp-110) REVERT: M 18 ARG cc_start: 0.8577 (mtp180) cc_final: 0.8354 (mtp85) REVERT: M 129 THR cc_start: 0.8673 (t) cc_final: 0.8378 (p) REVERT: N 87 PHE cc_start: 0.8910 (m-80) cc_final: 0.8640 (m-10) REVERT: N 107 ASN cc_start: 0.8859 (t0) cc_final: 0.8471 (t0) REVERT: O 28 VAL cc_start: 0.8874 (OUTLIER) cc_final: 0.8612 (m) REVERT: O 39 VAL cc_start: 0.8969 (t) cc_final: 0.8403 (p) REVERT: O 46 GLU cc_start: 0.7948 (pt0) cc_final: 0.7537 (mm-30) REVERT: O 47 VAL cc_start: 0.8842 (m) cc_final: 0.8558 (t) REVERT: O 68 LYS cc_start: 0.7986 (mtmt) cc_final: 0.7552 (mtpp) REVERT: O 104 GLN cc_start: 0.7522 (OUTLIER) cc_final: 0.7095 (tm-30) REVERT: P 7 GLN cc_start: 0.7756 (tp40) cc_final: 0.7524 (tp40) REVERT: P 29 LYS cc_start: 0.8570 (mmtp) cc_final: 0.8364 (mmtm) REVERT: P 71 GLU cc_start: 0.8047 (mt-10) cc_final: 0.7790 (mt-10) REVERT: P 87 LYS cc_start: 0.9037 (mmtm) cc_final: 0.8830 (mmtm) REVERT: P 99 TYR cc_start: 0.9098 (p90) cc_final: 0.8868 (p90) REVERT: P 101 ARG cc_start: 0.8300 (mtt180) cc_final: 0.8038 (mtp85) REVERT: P 102 GLU cc_start: 0.7622 (OUTLIER) cc_final: 0.7139 (pp20) REVERT: P 112 GLU cc_start: 0.7622 (tt0) cc_final: 0.7348 (tt0) REVERT: Q 11 ARG cc_start: 0.8052 (ttm-80) cc_final: 0.7835 (tpp-160) REVERT: Q 15 LYS cc_start: 0.7964 (mtpt) cc_final: 0.7609 (mmtm) REVERT: Q 41 LYS cc_start: 0.9039 (OUTLIER) cc_final: 0.8821 (tppt) REVERT: Q 51 ARG cc_start: 0.8028 (OUTLIER) cc_final: 0.7434 (mpt-90) REVERT: Q 71 GLN cc_start: 0.8324 (OUTLIER) cc_final: 0.7400 (mp10) REVERT: Q 101 PHE cc_start: 0.7192 (m-80) cc_final: 0.6753 (m-10) REVERT: R 2 TYR cc_start: 0.7026 (p90) cc_final: 0.6793 (p90) REVERT: R 10 LYS cc_start: 0.8842 (OUTLIER) cc_final: 0.8570 (pttm) REVERT: R 60 LYS cc_start: 0.7325 (mttt) cc_final: 0.6902 (tppp) REVERT: R 62 GLU cc_start: 0.6053 (tp30) cc_final: 0.5736 (tp30) REVERT: R 87 GLN cc_start: 0.8555 (tt0) cc_final: 0.8299 (tt0) REVERT: S 1 MET cc_start: 0.4974 (tpp) cc_final: 0.4666 (tpp) REVERT: S 27 LYS cc_start: 0.7959 (mmmt) cc_final: 0.7698 (mmmt) REVERT: S 31 GLN cc_start: 0.7918 (OUTLIER) cc_final: 0.7601 (tt0) REVERT: S 92 ARG cc_start: 0.7175 (mtt180) cc_final: 0.6569 (ttm-80) REVERT: S 108 SER cc_start: 0.7899 (p) cc_final: 0.7536 (t) REVERT: T 49 LYS cc_start: 0.7137 (OUTLIER) cc_final: 0.6065 (mmmm) REVERT: T 51 PHE cc_start: 0.8098 (m-10) cc_final: 0.7874 (m-10) REVERT: T 54 GLU cc_start: 0.7516 (pm20) cc_final: 0.7249 (pm20) REVERT: U 9 ASP cc_start: 0.7043 (m-30) cc_final: 0.6732 (m-30) REVERT: U 12 ILE cc_start: 0.8666 (tt) cc_final: 0.8278 (tp) REVERT: U 72 ILE cc_start: 0.8335 (OUTLIER) cc_final: 0.8035 (mm) REVERT: V 2 PHE cc_start: 0.7147 (m-80) cc_final: 0.6303 (m-10) REVERT: V 7 GLU cc_start: 0.7093 (mp0) cc_final: 0.6722 (mp0) REVERT: V 11 GLU cc_start: 0.7758 (tp30) cc_final: 0.7457 (pt0) REVERT: V 30 ILE cc_start: 0.8615 (mt) cc_final: 0.8392 (mp) REVERT: V 50 MET cc_start: 0.7579 (mtt) cc_final: 0.7339 (mtt) REVERT: V 68 LYS cc_start: 0.7398 (mptt) cc_final: 0.6663 (tptp) REVERT: V 73 LYS cc_start: 0.8004 (mttt) cc_final: 0.7690 (ttmm) REVERT: V 76 ASP cc_start: 0.8260 (t70) cc_final: 0.7903 (m-30) REVERT: W 14 ARG cc_start: 0.9073 (mtm-85) cc_final: 0.8739 (mtm180) REVERT: W 20 ARG cc_start: 0.8492 (mpt-90) cc_final: 0.8229 (mpt180) REVERT: W 56 ASP cc_start: 0.8537 (p0) cc_final: 0.7981 (p0) REVERT: W 78 LYS cc_start: 0.8415 (mptt) cc_final: 0.7854 (mmtt) REVERT: X 11 ARG cc_start: 0.8760 (mtp85) cc_final: 0.8428 (mtp180) REVERT: X 20 HIS cc_start: 0.7369 (m90) cc_final: 0.6913 (t-170) REVERT: X 32 ASN cc_start: 0.9138 (t0) cc_final: 0.8837 (t0) REVERT: X 37 ARG cc_start: 0.8485 (mtm-85) cc_final: 0.7791 (mtm-85) REVERT: X 59 ILE cc_start: 0.8755 (mt) cc_final: 0.8550 (mt) REVERT: X 72 ARG cc_start: 0.7400 (OUTLIER) cc_final: 0.7141 (tpp80) REVERT: Y 34 SER cc_start: 0.6795 (t) cc_final: 0.6367 (p) REVERT: a 11 GLU cc_start: 0.7661 (tt0) cc_final: 0.6908 (mp0) REVERT: a 13 THR cc_start: 0.8658 (m) cc_final: 0.7845 (p) REVERT: a 30 HIS cc_start: 0.6450 (p90) cc_final: 0.6134 (p90) REVERT: c 50 LYS cc_start: 0.7977 (mtmt) cc_final: 0.7494 (mttt) REVERT: c 51 GLU cc_start: 0.5949 (tm-30) cc_final: 0.5677 (tm-30) REVERT: d 13 ASN cc_start: 0.8781 (m-40) cc_final: 0.8534 (m110) REVERT: e 30 ARG cc_start: 0.9128 (OUTLIER) cc_final: 0.8910 (tpt170) REVERT: e 49 MET cc_start: 0.8589 (mmm) cc_final: 0.8261 (mmm) REVERT: e 52 LYS cc_start: 0.8589 (ttpt) cc_final: 0.8143 (tppp) REVERT: f 13 ASN cc_start: 0.8222 (m-40) cc_final: 0.7959 (m110) REVERT: f 15 LYS cc_start: 0.8230 (tttp) cc_final: 0.7875 (mmpt) REVERT: f 30 GLU cc_start: 0.7989 (tp30) cc_final: 0.7423 (tt0) REVERT: f 35 GLN cc_start: 0.9225 (mt0) cc_final: 0.8985 (mt0) REVERT: g 27 MET cc_start: 0.7701 (mmm) cc_final: 0.7440 (mmm) REVERT: g 28 LYS cc_start: 0.7087 (tttt) cc_final: 0.6624 (ptpt) REVERT: g 30 PHE cc_start: 0.6774 (m-80) cc_final: 0.6535 (m-80) REVERT: g 49 MET cc_start: 0.6962 (ttm) cc_final: 0.6614 (ttm) REVERT: g 63 ARG cc_start: 0.7386 (ptt90) cc_final: 0.6875 (mtm180) REVERT: g 69 PHE cc_start: 0.7501 (m-80) cc_final: 0.7269 (m-80) REVERT: g 78 GLU cc_start: 0.7623 (tp30) cc_final: 0.6874 (tp30) REVERT: g 129 LEU cc_start: 0.0536 (OUTLIER) cc_final: -0.0562 (tm) REVERT: g 133 GLU cc_start: 0.8039 (mm-30) cc_final: 0.7453 (mm-30) REVERT: g 136 MET cc_start: 0.7675 (mmm) cc_final: 0.7416 (ptm) REVERT: g 139 ARG cc_start: 0.6892 (tpp-160) cc_final: 0.6649 (tpp80) REVERT: g 141 LEU cc_start: 0.6452 (tp) cc_final: 0.5630 (tp) REVERT: g 145 GLU cc_start: 0.7217 (tp30) cc_final: 0.6405 (mt-10) REVERT: g 169 GLU cc_start: 0.8107 (mm-30) cc_final: 0.7760 (mm-30) REVERT: g 203 ASN cc_start: 0.7743 (t0) cc_final: 0.7415 (t0) REVERT: h 49 LYS cc_start: 0.7359 (mttp) cc_final: 0.7085 (mmpt) REVERT: h 65 ARG cc_start: 0.7456 (mtm-85) cc_final: 0.7209 (mtm-85) REVERT: h 72 ARG cc_start: 0.7085 (ttm110) cc_final: 0.6705 (ttp-110) REVERT: h 89 LYS cc_start: 0.8187 (OUTLIER) cc_final: 0.7982 (mtmm) REVERT: h 110 GLU cc_start: 0.7569 (mp0) cc_final: 0.7250 (mp0) REVERT: h 122 SER cc_start: 0.8382 (m) cc_final: 0.8013 (p) REVERT: h 130 PHE cc_start: 0.8423 (p90) cc_final: 0.8190 (p90) REVERT: h 135 LYS cc_start: 0.7041 (ttpp) cc_final: 0.6688 (mmmt) REVERT: h 139 GLN cc_start: 0.7469 (mt0) cc_final: 0.6960 (mt0) REVERT: h 140 ASN cc_start: 0.8129 (m-40) cc_final: 0.7645 (m-40) REVERT: h 161 GLU cc_start: 0.7233 (mt-10) cc_final: 0.6479 (tt0) REVERT: h 169 ARG cc_start: 0.7800 (tmm160) cc_final: 0.7393 (ttp80) REVERT: i 69 GLU cc_start: 0.7497 (tp30) cc_final: 0.6621 (tp30) REVERT: i 70 ARG cc_start: 0.7474 (tpp80) cc_final: 0.6586 (tpt90) REVERT: i 71 GLN cc_start: 0.8549 (tt0) cc_final: 0.8294 (mt0) REVERT: i 74 ASN cc_start: 0.8264 (m-40) cc_final: 0.7889 (m110) REVERT: i 78 GLU cc_start: 0.7567 (tp30) cc_final: 0.6924 (tp30) REVERT: i 124 MET cc_start: 0.6671 (mtt) cc_final: 0.6274 (mmt) REVERT: i 151 LYS cc_start: 0.7471 (pttt) cc_final: 0.7261 (mmmt) REVERT: j 26 LYS cc_start: 0.8516 (tttt) cc_final: 0.8182 (tptt) REVERT: j 60 ILE cc_start: 0.7855 (OUTLIER) cc_final: 0.7451 (mt) REVERT: j 77 ASN cc_start: 0.7790 (m110) cc_final: 0.7409 (m110) REVERT: k 37 HIS cc_start: 0.7768 (m-70) cc_final: 0.7535 (m-70) REVERT: l 5 ARG cc_start: 0.7173 (mtm110) cc_final: 0.6571 (ppt90) REVERT: l 23 LEU cc_start: 0.7693 (OUTLIER) cc_final: 0.7264 (tm) REVERT: l 35 LYS cc_start: 0.7745 (mtmp) cc_final: 0.7489 (mtpt) REVERT: l 59 LEU cc_start: 0.6413 (mp) cc_final: 0.5962 (mp) REVERT: l 73 VAL cc_start: 0.8723 (m) cc_final: 0.8493 (t) REVERT: l 139 GLU cc_start: 0.8136 (mm-30) cc_final: 0.7818 (tm-30) REVERT: l 144 MET cc_start: 0.8017 (OUTLIER) cc_final: 0.7769 (mmm) REVERT: l 149 LYS cc_start: 0.8033 (ttmm) cc_final: 0.7344 (tmtt) REVERT: m 11 LEU cc_start: 0.8596 (OUTLIER) cc_final: 0.8283 (mt) REVERT: m 31 LYS cc_start: 0.7293 (tttt) cc_final: 0.7018 (mmtp) REVERT: m 33 LYS cc_start: 0.8241 (OUTLIER) cc_final: 0.8007 (tppt) REVERT: m 41 LYS cc_start: 0.7075 (tttp) cc_final: 0.6554 (tttm) REVERT: m 48 ASP cc_start: 0.7805 (t70) cc_final: 0.7280 (t70) REVERT: m 56 LYS cc_start: 0.7949 (OUTLIER) cc_final: 0.7570 (ptpp) REVERT: m 85 ILE cc_start: 0.9185 (mm) cc_final: 0.8976 (mm) REVERT: m 87 LYS cc_start: 0.8449 (mptt) cc_final: 0.8226 (mttm) REVERT: m 96 MET cc_start: 0.8114 (mtp) cc_final: 0.7913 (mtp) REVERT: m 128 TYR cc_start: 0.8510 (m-10) cc_final: 0.8093 (m-10) REVERT: n 30 ILE cc_start: 0.8102 (OUTLIER) cc_final: 0.7901 (mt) REVERT: n 61 LEU cc_start: 0.7364 (OUTLIER) cc_final: 0.7159 (mt) REVERT: o 31 ARG cc_start: 0.8057 (ttp-170) cc_final: 0.7819 (ptm160) REVERT: o 37 ARG cc_start: 0.5991 (OUTLIER) cc_final: 0.5287 (mtt90) REVERT: p 52 PHE cc_start: 0.8522 (m-10) cc_final: 0.8259 (m-10) REVERT: p 56 ARG cc_start: 0.7285 (mtm-85) cc_final: 0.6585 (ptp90) REVERT: p 81 ASN cc_start: 0.7383 (m-40) cc_final: 0.6774 (p0) REVERT: p 83 GLU cc_start: 0.7807 (pm20) cc_final: 0.7413 (pm20) REVERT: p 87 LYS cc_start: 0.8508 (ttmt) cc_final: 0.8296 (ttmp) REVERT: p 106 ARG cc_start: 0.6590 (ttp80) cc_final: 0.6130 (ptp-110) REVERT: q 10 LYS cc_start: 0.8789 (tmtp) cc_final: 0.8307 (ptmt) REVERT: q 117 TYR cc_start: 0.8973 (m-80) cc_final: 0.8743 (m-80) REVERT: r 59 GLU cc_start: 0.7266 (OUTLIER) cc_final: 0.6900 (mt-10) REVERT: r 66 GLU cc_start: 0.8171 (OUTLIER) cc_final: 0.7814 (mm-30) REVERT: r 72 GLU cc_start: 0.7860 (OUTLIER) cc_final: 0.7569 (mm-30) REVERT: r 74 SER cc_start: 0.8490 (t) cc_final: 0.8202 (m) REVERT: s 30 ILE cc_start: 0.6987 (mp) cc_final: 0.6762 (mm) REVERT: s 67 THR cc_start: 0.9103 (p) cc_final: 0.8826 (p) REVERT: s 90 ARG cc_start: 0.7939 (mtm-85) cc_final: 0.7702 (mtm-85) REVERT: s 96 LEU cc_start: 0.9452 (tp) cc_final: 0.9122 (tp) REVERT: s 97 LYS cc_start: 0.8505 (ptmt) cc_final: 0.8224 (pttp) REVERT: t 17 ARG cc_start: 0.7107 (mpt-90) cc_final: 0.6488 (mpp80) REVERT: t 26 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7758 (mp0) REVERT: t 72 ARG cc_start: 0.7097 (ptt90) cc_final: 0.6743 (ptt90) REVERT: t 73 LYS cc_start: 0.7194 (mmpt) cc_final: 0.6837 (mtmt) REVERT: u 14 ARG cc_start: 0.8656 (mtp-110) cc_final: 0.8290 (mtt-85) REVERT: u 23 ASP cc_start: 0.8125 (t0) cc_final: 0.7877 (t0) REVERT: u 40 ASN cc_start: 0.7685 (t0) cc_final: 0.7303 (t0) REVERT: u 76 LYS cc_start: 0.8220 (OUTLIER) cc_final: 0.7921 (mppt) REVERT: u 77 GLU cc_start: 0.7475 (tm-30) cc_final: 0.7188 (tt0) REVERT: v 5 ILE cc_start: 0.6249 (OUTLIER) cc_final: 0.5668 (tp) REVERT: v 40 ARG cc_start: 0.7993 (mmm-85) cc_final: 0.7507 (mmm-85) REVERT: v 55 ILE cc_start: 0.7586 (OUTLIER) cc_final: 0.7255 (tt) REVERT: w 26 ILE cc_start: 0.8055 (pt) cc_final: 0.7626 (mp) REVERT: w 32 TYR cc_start: 0.8454 (m-80) cc_final: 0.8181 (m-80) REVERT: x 4 SER cc_start: 0.8489 (m) cc_final: 0.8123 (t) REVERT: x 32 ARG cc_start: 0.7036 (ttp80) cc_final: 0.6719 (ttt180) REVERT: x 56 GLN cc_start: 0.7940 (mt0) cc_final: 0.7673 (mt0) REVERT: x 61 PHE cc_start: 0.7372 (t80) cc_final: 0.7122 (t80) REVERT: x 66 MET cc_start: 0.8139 (mtt) cc_final: 0.7598 (mtp) REVERT: y 14 SER cc_start: 0.8211 (m) cc_final: 0.7860 (m) REVERT: y 15 GLU cc_start: 0.7501 (OUTLIER) cc_final: 0.6362 (tm-30) REVERT: y 19 LYS cc_start: 0.8095 (mtmm) cc_final: 0.7083 (mttp) REVERT: y 54 MET cc_start: 0.7537 (pp-130) cc_final: 0.7320 (tmm) REVERT: y 75 HIS cc_start: 0.8320 (m-70) cc_final: 0.8061 (m90) REVERT: y 85 LYS cc_start: 0.8581 (mmmt) cc_final: 0.8324 (mmtm) REVERT: z 17 ARG cc_start: 0.7608 (ttm110) cc_final: 0.7379 (mtm180) REVERT: z 21 ARG cc_start: 0.8032 (mtm110) cc_final: 0.7521 (mmm160) REVERT: 8 606 MET cc_start: 0.8241 (OUTLIER) cc_final: 0.8023 (ttt) REVERT: 8 608 HIS cc_start: 0.7917 (p90) cc_final: 0.7602 (p90) REVERT: 8 624 PHE cc_start: 0.7721 (t80) cc_final: 0.7361 (t80) REVERT: 8 635 ARG cc_start: 0.5221 (OUTLIER) cc_final: 0.4711 (ttt180) REVERT: 8 651 ARG cc_start: 0.6537 (mtp85) cc_final: 0.6314 (mtp85) REVERT: 8 694 VAL cc_start: 0.4308 (t) cc_final: 0.4049 (t) REVERT: 8 707 LEU cc_start: 0.4431 (mt) cc_final: 0.3803 (tm) REVERT: 8 716 ILE cc_start: 0.5694 (OUTLIER) cc_final: 0.5412 (pp) REVERT: 8 726 LEU cc_start: 0.6533 (mt) cc_final: 0.6282 (pp) REVERT: 8 739 ARG cc_start: 0.5236 (OUTLIER) cc_final: 0.5023 (tmm160) REVERT: 5 101 MET cc_start: 0.5382 (ttt) cc_final: 0.5006 (tmm) outliers start: 390 outliers final: 138 residues processed: 1797 average time/residue: 2.2809 time to fit residues: 6039.8579 Evaluate side-chains 1589 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 1409 time to evaluate : 5.961 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 59 LYS Chi-restraints excluded: chain B residue 88 SER Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 157 SER Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 271 ARG Chi-restraints excluded: chain C residue 108 ASP Chi-restraints excluded: chain D residue 72 SER Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 20 PHE Chi-restraints excluded: chain E residue 25 VAL Chi-restraints excluded: chain E residue 42 GLU Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 121 SER Chi-restraints excluded: chain E residue 123 ASP Chi-restraints excluded: chain E residue 129 SER Chi-restraints excluded: chain E residue 132 VAL Chi-restraints excluded: chain E residue 163 ASP Chi-restraints excluded: chain F residue 29 LYS Chi-restraints excluded: chain F residue 106 SER Chi-restraints excluded: chain F residue 122 THR Chi-restraints excluded: chain F residue 133 LEU Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain F residue 169 VAL Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 11 GLN Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 43 GLU Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 116 ILE Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain L residue 12 SER Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 31 THR Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 104 GLN Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 102 GLU Chi-restraints excluded: chain P residue 110 ILE Chi-restraints excluded: chain P residue 114 LEU Chi-restraints excluded: chain Q residue 18 LEU Chi-restraints excluded: chain Q residue 41 LYS Chi-restraints excluded: chain Q residue 51 ARG Chi-restraints excluded: chain Q residue 71 GLN Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain R residue 7 SER Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 31 GLN Chi-restraints excluded: chain S residue 72 THR Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 49 LYS Chi-restraints excluded: chain T residue 78 SER Chi-restraints excluded: chain U residue 5 ILE Chi-restraints excluded: chain U residue 34 VAL Chi-restraints excluded: chain U residue 49 VAL Chi-restraints excluded: chain U residue 62 GLU Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain U residue 72 ILE Chi-restraints excluded: chain W residue 82 ILE Chi-restraints excluded: chain X residue 72 ARG Chi-restraints excluded: chain Z residue 31 ARG Chi-restraints excluded: chain Z residue 36 VAL Chi-restraints excluded: chain Z residue 47 MET Chi-restraints excluded: chain Z residue 57 VAL Chi-restraints excluded: chain b residue 11 SER Chi-restraints excluded: chain c residue 23 THR Chi-restraints excluded: chain d residue 24 THR Chi-restraints excluded: chain e residue 30 ARG Chi-restraints excluded: chain e residue 44 LEU Chi-restraints excluded: chain e residue 54 ASP Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 6 SER Chi-restraints excluded: chain g residue 10 LEU Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 148 LEU Chi-restraints excluded: chain g residue 220 THR Chi-restraints excluded: chain h residue 3 GLN Chi-restraints excluded: chain h residue 55 ILE Chi-restraints excluded: chain h residue 89 LYS Chi-restraints excluded: chain h residue 165 THR Chi-restraints excluded: chain i residue 28 ILE Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 181 THR Chi-restraints excluded: chain i residue 185 LYS Chi-restraints excluded: chain j residue 11 LEU Chi-restraints excluded: chain j residue 22 SER Chi-restraints excluded: chain j residue 46 VAL Chi-restraints excluded: chain j residue 48 PHE Chi-restraints excluded: chain j residue 60 ILE Chi-restraints excluded: chain j residue 92 SER Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 122 ASN Chi-restraints excluded: chain k residue 2 ARG Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 54 LEU Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 91 VAL Chi-restraints excluded: chain l residue 94 VAL Chi-restraints excluded: chain l residue 120 LEU Chi-restraints excluded: chain l residue 144 MET Chi-restraints excluded: chain m residue 11 LEU Chi-restraints excluded: chain m residue 33 LYS Chi-restraints excluded: chain m residue 51 VAL Chi-restraints excluded: chain m residue 56 LYS Chi-restraints excluded: chain m residue 77 ARG Chi-restraints excluded: chain n residue 30 ILE Chi-restraints excluded: chain n residue 61 LEU Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain n residue 130 ARG Chi-restraints excluded: chain o residue 37 ARG Chi-restraints excluded: chain p residue 23 ILE Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 35 THR Chi-restraints excluded: chain q residue 30 LYS Chi-restraints excluded: chain q residue 52 VAL Chi-restraints excluded: chain q residue 64 THR Chi-restraints excluded: chain q residue 75 GLN Chi-restraints excluded: chain q residue 79 VAL Chi-restraints excluded: chain r residue 16 VAL Chi-restraints excluded: chain r residue 34 LEU Chi-restraints excluded: chain r residue 59 GLU Chi-restraints excluded: chain r residue 66 GLU Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 108 THR Chi-restraints excluded: chain s residue 55 SER Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain t residue 18 ASP Chi-restraints excluded: chain t residue 20 ASN Chi-restraints excluded: chain t residue 24 SER Chi-restraints excluded: chain t residue 26 GLU Chi-restraints excluded: chain u residue 55 ASP Chi-restraints excluded: chain u residue 68 SER Chi-restraints excluded: chain u residue 76 LYS Chi-restraints excluded: chain u residue 78 VAL Chi-restraints excluded: chain v residue 5 ILE Chi-restraints excluded: chain v residue 22 VAL Chi-restraints excluded: chain v residue 55 ILE Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain y residue 6 SER Chi-restraints excluded: chain y residue 15 GLU Chi-restraints excluded: chain y residue 67 ILE Chi-restraints excluded: chain 8 residue 18 GLU Chi-restraints excluded: chain 8 residue 39 TRP Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 135 VAL Chi-restraints excluded: chain 8 residue 163 VAL Chi-restraints excluded: chain 8 residue 191 ILE Chi-restraints excluded: chain 8 residue 265 LYS Chi-restraints excluded: chain 8 residue 299 HIS Chi-restraints excluded: chain 8 residue 406 VAL Chi-restraints excluded: chain 8 residue 410 THR Chi-restraints excluded: chain 8 residue 470 ASN Chi-restraints excluded: chain 8 residue 602 VAL Chi-restraints excluded: chain 8 residue 606 MET Chi-restraints excluded: chain 8 residue 622 VAL Chi-restraints excluded: chain 8 residue 635 ARG Chi-restraints excluded: chain 8 residue 656 VAL Chi-restraints excluded: chain 8 residue 665 TYR Chi-restraints excluded: chain 8 residue 681 ARG Chi-restraints excluded: chain 8 residue 716 ILE Chi-restraints excluded: chain 8 residue 739 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 560 optimal weight: 7.9990 chunk 312 optimal weight: 6.9990 chunk 838 optimal weight: 7.9990 chunk 686 optimal weight: 4.9990 chunk 278 optimal weight: 6.9990 chunk 1009 optimal weight: 6.9990 chunk 1090 optimal weight: 9.9990 chunk 899 optimal weight: 5.9990 chunk 1001 optimal weight: 6.9990 chunk 344 optimal weight: 9.9990 chunk 810 optimal weight: 5.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 117 GLN B 143 ASN B 163 GLN C 136 ASN C 148 GLN D 115 GLN ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 104 ASN F 111 HIS G 28 ASN ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 42 ASN J 128 ASN ** K 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 38 GLN N 11 ASN O 38 GLN R 11 GLN S 15 GLN S 61 ASN T 70 HIS ** U 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 24 ASN V 51 GLN W 12 ASN W 57 HIS b 5 GLN g 89 GLN g 146 ASN h 25 ASN i 40 GLN i 74 ASN i 116 GLN i 152 GLN j 135 ASN k 3 HIS l 86 GLN ** l 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 99 GLN p 40 ASN q 77 HIS q 112 GLN s 60 GLN ** t 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 62 GLN t 80 GLN u 79 ASN ** v 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 51 ASN x 69 HIS 8 44 GLN 8 88 ASN 8 302 HIS ** 8 430 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 466 GLN 8 493 HIS 8 693 ASN 8 705 GLN Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8235 moved from start: 0.4716 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.013 0.169 167250 Z= 0.784 Angle : 1.023 15.885 249538 Z= 0.516 Chirality : 0.056 0.504 31711 Planarity : 0.009 0.152 13842 Dihedral : 24.190 179.536 82130 Min Nonbonded Distance : 1.658 Molprobity Statistics. All-atom Clashscore : 15.31 Ramachandran Plot: Outliers : 0.33 % Allowed : 6.51 % Favored : 93.17 % Rotamer: Outliers : 9.99 % Allowed : 22.36 % Favored : 67.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.45 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.43 (0.10), residues: 6453 helix: 0.60 (0.10), residues: 2354 sheet: -1.94 (0.14), residues: 1084 loop : -1.81 (0.10), residues: 3015 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.003 TRP 8 657 HIS 0.023 0.003 HIS 8 299 PHE 0.049 0.004 PHE a 64 TYR 0.032 0.003 TYR w 51 ARG 0.026 0.001 ARG L 18 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2174 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 535 poor density : 1639 time to evaluate : 6.568 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 98 ASP cc_start: 0.8067 (p0) cc_final: 0.7742 (p0) REVERT: B 111 LYS cc_start: 0.7794 (pttp) cc_final: 0.7465 (ptpp) REVERT: B 133 ARG cc_start: 0.7809 (ptt-90) cc_final: 0.7570 (ptp90) REVERT: B 145 GLU cc_start: 0.8507 (mt-10) cc_final: 0.8075 (mt-10) REVERT: B 161 TYR cc_start: 0.8986 (p90) cc_final: 0.8639 (p90) REVERT: B 171 TYR cc_start: 0.8846 (m-80) cc_final: 0.8435 (m-80) REVERT: B 183 LYS cc_start: 0.8623 (mttp) cc_final: 0.8015 (mmpt) REVERT: B 256 LYS cc_start: 0.8680 (mttp) cc_final: 0.7900 (mttt) REVERT: C 30 GLU cc_start: 0.8416 (mt-10) cc_final: 0.8041 (mm-30) REVERT: C 64 GLU cc_start: 0.7419 (mt-10) cc_final: 0.7001 (mt-10) REVERT: C 74 GLU cc_start: 0.7861 (tt0) cc_final: 0.7427 (mp0) REVERT: C 105 LYS cc_start: 0.8584 (mmtt) cc_final: 0.8297 (mmmt) REVERT: C 112 THR cc_start: 0.9047 (OUTLIER) cc_final: 0.8838 (m) REVERT: C 137 SER cc_start: 0.8920 (m) cc_final: 0.8709 (t) REVERT: C 168 GLU cc_start: 0.8203 (pt0) cc_final: 0.7472 (mt-10) REVERT: C 169 ARG cc_start: 0.8801 (ttt90) cc_final: 0.8416 (ttt180) REVERT: D 22 ASP cc_start: 0.8362 (m-30) cc_final: 0.7805 (t70) REVERT: D 25 GLU cc_start: 0.8684 (tt0) cc_final: 0.8473 (tt0) REVERT: D 51 GLU cc_start: 0.8559 (mt-10) cc_final: 0.7843 (mp0) REVERT: D 115 GLN cc_start: 0.7311 (mt0) cc_final: 0.7058 (mt0) REVERT: D 130 LYS cc_start: 0.7443 (mmtm) cc_final: 0.7183 (mmtp) REVERT: D 150 THR cc_start: 0.8111 (OUTLIER) cc_final: 0.7100 (p) REVERT: D 157 LEU cc_start: 0.8342 (tp) cc_final: 0.7964 (tp) REVERT: D 166 LYS cc_start: 0.7830 (mttt) cc_final: 0.7544 (mtpp) REVERT: D 197 GLU cc_start: 0.7357 (tt0) cc_final: 0.6914 (mt-10) REVERT: E 30 ARG cc_start: 0.8600 (OUTLIER) cc_final: 0.8072 (ptt90) REVERT: E 32 GLU cc_start: 0.8073 (mt-10) cc_final: 0.7828 (mm-30) REVERT: E 42 GLU cc_start: 0.7658 (OUTLIER) cc_final: 0.7281 (tp30) REVERT: E 51 ASP cc_start: 0.7947 (t0) cc_final: 0.7646 (t70) REVERT: E 56 ASP cc_start: 0.7732 (t0) cc_final: 0.7464 (t70) REVERT: E 63 GLN cc_start: 0.7828 (mt0) cc_final: 0.7598 (mt0) REVERT: E 85 ILE cc_start: 0.8675 (tp) cc_final: 0.8442 (tt) REVERT: E 98 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7623 (mt-10) REVERT: E 144 ASP cc_start: 0.7900 (m-30) cc_final: 0.7300 (p0) REVERT: E 145 LYS cc_start: 0.7028 (mmtt) cc_final: 0.6606 (tmmm) REVERT: F 29 LYS cc_start: 0.7646 (OUTLIER) cc_final: 0.7395 (mtpp) REVERT: F 44 LYS cc_start: 0.7973 (mttt) cc_final: 0.7760 (mmmt) REVERT: F 84 THR cc_start: 0.7878 (m) cc_final: 0.7626 (t) REVERT: F 101 ASN cc_start: 0.7259 (p0) cc_final: 0.6926 (p0) REVERT: F 134 LYS cc_start: 0.8016 (mtpp) cc_final: 0.7738 (mmmt) REVERT: F 149 ARG cc_start: 0.8386 (OUTLIER) cc_final: 0.8095 (ttt90) REVERT: F 153 ARG cc_start: 0.8011 (mtp-110) cc_final: 0.7454 (mtp85) REVERT: G 6 LEU cc_start: 0.6129 (mt) cc_final: 0.5721 (mt) REVERT: H 1 MET cc_start: 0.2685 (OUTLIER) cc_final: 0.2288 (tmm) REVERT: H 38 MET cc_start: 0.4088 (mtm) cc_final: 0.3547 (tpp) REVERT: I 8 VAL cc_start: 0.3353 (p) cc_final: 0.3098 (p) REVERT: I 10 LEU cc_start: 0.1044 (OUTLIER) cc_final: 0.0469 (tm) REVERT: I 11 GLN cc_start: 0.2531 (OUTLIER) cc_final: 0.1030 (pp30) REVERT: I 56 VAL cc_start: 0.4459 (p) cc_final: 0.4220 (t) REVERT: I 57 VAL cc_start: 0.5576 (t) cc_final: 0.5239 (p) REVERT: I 116 MET cc_start: 0.0768 (mmt) cc_final: 0.0368 (ttt) REVERT: J 1 MET cc_start: 0.7138 (ptp) cc_final: 0.5768 (mmt) REVERT: J 14 ASP cc_start: 0.8183 (m-30) cc_final: 0.7962 (m-30) REVERT: J 43 GLU cc_start: 0.8597 (OUTLIER) cc_final: 0.8244 (mp0) REVERT: J 95 ARG cc_start: 0.7696 (ttm-80) cc_final: 0.7136 (ttp-170) REVERT: J 96 ARG cc_start: 0.7997 (ttt-90) cc_final: 0.7337 (mtp-110) REVERT: J 99 ARG cc_start: 0.8371 (mmm160) cc_final: 0.7948 (mmm-85) REVERT: K 5 GLN cc_start: 0.8929 (OUTLIER) cc_final: 0.8492 (mp10) REVERT: K 7 MET cc_start: 0.8657 (OUTLIER) cc_final: 0.8369 (mtt) REVERT: K 51 LYS cc_start: 0.8027 (mttt) cc_final: 0.7479 (mmmt) REVERT: K 53 LYS cc_start: 0.8258 (mtmm) cc_final: 0.7881 (mmtm) REVERT: K 88 ASN cc_start: 0.7456 (t0) cc_final: 0.6843 (p0) REVERT: K 93 GLN cc_start: 0.8075 (OUTLIER) cc_final: 0.7719 (mm110) REVERT: K 108 ARG cc_start: 0.8010 (ptp-170) cc_final: 0.7355 (mtp85) REVERT: K 114 LYS cc_start: 0.7882 (tppp) cc_final: 0.7547 (ttpt) REVERT: K 117 SER cc_start: 0.8168 (p) cc_final: 0.7957 (p) REVERT: K 122 VAL cc_start: 0.8981 (t) cc_final: 0.8715 (t) REVERT: L 81 ASP cc_start: 0.7990 (m-30) cc_final: 0.7643 (m-30) REVERT: M 6 ARG cc_start: 0.7705 (mmm-85) cc_final: 0.7354 (mtp-110) REVERT: M 12 MET cc_start: 0.8384 (OUTLIER) cc_final: 0.7994 (mmm) REVERT: M 58 LYS cc_start: 0.8030 (OUTLIER) cc_final: 0.7541 (mtpp) REVERT: M 133 LYS cc_start: 0.8053 (ttpp) cc_final: 0.7827 (ttpt) REVERT: N 32 GLU cc_start: 0.8283 (mt-10) cc_final: 0.8017 (mt-10) REVERT: N 62 ASN cc_start: 0.9210 (m-40) cc_final: 0.8850 (m-40) REVERT: N 73 ASN cc_start: 0.7980 (m-40) cc_final: 0.7759 (m-40) REVERT: N 107 ASN cc_start: 0.9167 (t0) cc_final: 0.8603 (t0) REVERT: O 46 GLU cc_start: 0.8241 (pt0) cc_final: 0.7895 (mt-10) REVERT: O 98 GLN cc_start: 0.8524 (mm-40) cc_final: 0.8180 (mm110) REVERT: P 7 GLN cc_start: 0.8007 (tp40) cc_final: 0.7742 (tm-30) REVERT: P 10 GLN cc_start: 0.8027 (tp-100) cc_final: 0.7744 (tp40) REVERT: P 24 ASP cc_start: 0.7826 (m-30) cc_final: 0.7581 (m-30) REVERT: P 27 GLU cc_start: 0.7658 (tt0) cc_final: 0.7218 (tt0) REVERT: P 29 LYS cc_start: 0.8711 (mmtp) cc_final: 0.8149 (mmtm) REVERT: P 63 LYS cc_start: 0.8762 (ptmt) cc_final: 0.8479 (ptmm) REVERT: P 106 LYS cc_start: 0.8323 (mmtt) cc_final: 0.8079 (mptm) REVERT: P 111 LYS cc_start: 0.8049 (mmtt) cc_final: 0.7088 (ttpt) REVERT: P 112 GLU cc_start: 0.7890 (tt0) cc_final: 0.7481 (tt0) REVERT: P 115 ASN cc_start: 0.3733 (OUTLIER) cc_final: 0.2628 (t0) REVERT: Q 11 ARG cc_start: 0.8333 (OUTLIER) cc_final: 0.8096 (tpp-160) REVERT: Q 15 LYS cc_start: 0.8633 (mtpt) cc_final: 0.7820 (mmtm) REVERT: Q 19 LYS cc_start: 0.8423 (OUTLIER) cc_final: 0.8084 (ttmt) REVERT: Q 52 GLN cc_start: 0.8933 (OUTLIER) cc_final: 0.8662 (mt0) REVERT: Q 84 LYS cc_start: 0.8222 (mmmt) cc_final: 0.7734 (mptt) REVERT: Q 103 LYS cc_start: 0.7859 (OUTLIER) cc_final: 0.7619 (mmtp) REVERT: R 34 GLU cc_start: 0.8265 (mt-10) cc_final: 0.7248 (mp0) REVERT: R 60 LYS cc_start: 0.7633 (mttt) cc_final: 0.7297 (mmtp) REVERT: R 62 GLU cc_start: 0.6849 (tp30) cc_final: 0.6334 (tp30) REVERT: R 79 ARG cc_start: 0.9120 (OUTLIER) cc_final: 0.8426 (ptt180) REVERT: R 85 LYS cc_start: 0.8764 (ttmm) cc_final: 0.8480 (ttmt) REVERT: R 87 GLN cc_start: 0.8485 (tt0) cc_final: 0.8248 (mt0) REVERT: R 97 LYS cc_start: 0.8082 (OUTLIER) cc_final: 0.7674 (mtpp) REVERT: S 2 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7433 (mp0) REVERT: S 6 LYS cc_start: 0.8856 (OUTLIER) cc_final: 0.8643 (mtpp) REVERT: S 22 ASP cc_start: 0.7647 (m-30) cc_final: 0.7328 (m-30) REVERT: S 31 GLN cc_start: 0.8246 (OUTLIER) cc_final: 0.8015 (tt0) REVERT: S 45 VAL cc_start: 0.8355 (t) cc_final: 0.8032 (m) REVERT: S 59 GLU cc_start: 0.8147 (mt-10) cc_final: 0.7888 (mt-10) REVERT: S 84 ARG cc_start: 0.8843 (OUTLIER) cc_final: 0.5781 (mmp80) REVERT: S 108 SER cc_start: 0.9049 (p) cc_final: 0.8146 (t) REVERT: T 27 SER cc_start: 0.7918 (OUTLIER) cc_final: 0.7713 (p) REVERT: T 33 LYS cc_start: 0.7894 (ttmm) cc_final: 0.7649 (ttmm) REVERT: T 48 GLN cc_start: 0.7541 (OUTLIER) cc_final: 0.7133 (mm-40) REVERT: T 49 LYS cc_start: 0.7795 (mmtp) cc_final: 0.7205 (tppp) REVERT: T 54 GLU cc_start: 0.8120 (pm20) cc_final: 0.7871 (pm20) REVERT: T 69 ARG cc_start: 0.7815 (ttm110) cc_final: 0.7532 (ttm110) REVERT: T 73 ARG cc_start: 0.7809 (ptp-170) cc_final: 0.7396 (mtm180) REVERT: U 7 ARG cc_start: 0.7224 (ptp-170) cc_final: 0.6238 (ptm-80) REVERT: U 22 ARG cc_start: 0.8343 (ttm-80) cc_final: 0.7018 (ttp80) REVERT: U 46 GLN cc_start: 0.8205 (OUTLIER) cc_final: 0.7991 (tm-30) REVERT: U 72 ILE cc_start: 0.8586 (OUTLIER) cc_final: 0.8175 (mm) REVERT: U 81 ASP cc_start: 0.7922 (t0) cc_final: 0.7538 (t0) REVERT: U 98 SER cc_start: 0.8693 (t) cc_final: 0.8403 (p) REVERT: V 1 MET cc_start: 0.5101 (pmt) cc_final: 0.4767 (pmm) REVERT: V 2 PHE cc_start: 0.7510 (m-80) cc_final: 0.7150 (m-80) REVERT: V 7 GLU cc_start: 0.7552 (mp0) cc_final: 0.7160 (mp0) REVERT: V 11 GLU cc_start: 0.7852 (tp30) cc_final: 0.7300 (pt0) REVERT: V 49 ASN cc_start: 0.8126 (m-40) cc_final: 0.7813 (m110) REVERT: V 51 GLN cc_start: 0.8868 (OUTLIER) cc_final: 0.8657 (pp30) REVERT: V 68 LYS cc_start: 0.7299 (mptt) cc_final: 0.6963 (tptp) REVERT: V 69 GLU cc_start: 0.7776 (mt-10) cc_final: 0.7147 (pm20) REVERT: V 73 LYS cc_start: 0.8261 (mttt) cc_final: 0.7848 (mtpp) REVERT: V 90 ASP cc_start: 0.8356 (m-30) cc_final: 0.7858 (m-30) REVERT: W 56 ASP cc_start: 0.8515 (p0) cc_final: 0.8038 (p0) REVERT: W 62 LYS cc_start: 0.9065 (OUTLIER) cc_final: 0.8862 (mtmm) REVERT: W 78 LYS cc_start: 0.8657 (mptt) cc_final: 0.7976 (mmtt) REVERT: X 32 ASN cc_start: 0.9113 (t0) cc_final: 0.8834 (t0) REVERT: X 41 GLU cc_start: 0.7907 (tt0) cc_final: 0.7653 (tm-30) REVERT: Y 13 GLU cc_start: 0.7649 (tt0) cc_final: 0.7381 (tt0) REVERT: Y 17 GLU cc_start: 0.8437 (tp30) cc_final: 0.7936 (tp30) REVERT: Y 20 ASN cc_start: 0.7821 (m-40) cc_final: 0.7094 (m110) REVERT: Y 27 ASN cc_start: 0.7951 (m-40) cc_final: 0.7508 (m-40) REVERT: Y 28 LEU cc_start: 0.8604 (mt) cc_final: 0.8310 (mp) REVERT: Y 30 MET cc_start: 0.7588 (tpp) cc_final: 0.7288 (mmm) REVERT: Y 36 GLN cc_start: 0.6804 (mp10) cc_final: 0.6342 (mt0) REVERT: a 11 GLU cc_start: 0.8359 (tt0) cc_final: 0.7332 (mp0) REVERT: a 13 THR cc_start: 0.8758 (m) cc_final: 0.8269 (m) REVERT: b 36 GLU cc_start: 0.7672 (pt0) cc_final: 0.7203 (pt0) REVERT: b 37 LYS cc_start: 0.8680 (mtpp) cc_final: 0.8443 (mtpm) REVERT: c 37 LYS cc_start: 0.8889 (mttt) cc_final: 0.8261 (mtpm) REVERT: c 50 LYS cc_start: 0.8166 (mtmt) cc_final: 0.7575 (mmtt) REVERT: d 12 ARG cc_start: 0.8261 (ttp80) cc_final: 0.7949 (ttm-80) REVERT: e 19 LYS cc_start: 0.8194 (OUTLIER) cc_final: 0.7909 (ttpt) REVERT: e 28 ASN cc_start: 0.8890 (m110) cc_final: 0.8577 (m-40) REVERT: e 49 MET cc_start: 0.8460 (mmm) cc_final: 0.8188 (mmm) REVERT: e 52 LYS cc_start: 0.8537 (ttpt) cc_final: 0.8225 (tppp) REVERT: f 30 GLU cc_start: 0.8150 (tp30) cc_final: 0.7573 (tp30) REVERT: g 30 PHE cc_start: 0.7424 (m-80) cc_final: 0.7199 (m-80) REVERT: g 32 PHE cc_start: 0.7353 (t80) cc_final: 0.7130 (t80) REVERT: g 52 GLU cc_start: 0.8178 (tt0) cc_final: 0.7812 (mm-30) REVERT: g 58 ASN cc_start: 0.6811 (t0) cc_final: 0.6589 (m-40) REVERT: g 59 LYS cc_start: 0.7607 (tttt) cc_final: 0.7282 (mmtt) REVERT: g 78 GLU cc_start: 0.7407 (tp30) cc_final: 0.6965 (pm20) REVERT: g 81 LYS cc_start: 0.6846 (OUTLIER) cc_final: 0.6327 (ttpt) REVERT: g 89 GLN cc_start: 0.6014 (mm-40) cc_final: 0.5405 (mm-40) REVERT: g 91 PHE cc_start: 0.8509 (p90) cc_final: 0.8175 (p90) REVERT: g 133 GLU cc_start: 0.7508 (mm-30) cc_final: 0.6813 (mm-30) REVERT: g 145 GLU cc_start: 0.7255 (tp30) cc_final: 0.6632 (mt-10) REVERT: g 169 GLU cc_start: 0.8245 (mm-30) cc_final: 0.8011 (mm-30) REVERT: g 174 LYS cc_start: 0.7764 (tppt) cc_final: 0.7083 (tttt) REVERT: g 203 ASN cc_start: 0.7588 (t0) cc_final: 0.6908 (t0) REVERT: h 49 LYS cc_start: 0.8158 (mttp) cc_final: 0.7683 (mmpt) REVERT: h 72 ARG cc_start: 0.7160 (ttm110) cc_final: 0.6945 (ttp-110) REVERT: h 94 ILE cc_start: 0.8281 (mm) cc_final: 0.8036 (mt) REVERT: h 103 ILE cc_start: 0.8116 (mm) cc_final: 0.7791 (mp) REVERT: h 110 GLU cc_start: 0.7773 (mp0) cc_final: 0.7469 (mp0) REVERT: h 111 LEU cc_start: 0.8153 (OUTLIER) cc_final: 0.7845 (mm) REVERT: h 122 SER cc_start: 0.8472 (m) cc_final: 0.8206 (p) REVERT: h 135 LYS cc_start: 0.7281 (ttpp) cc_final: 0.6866 (mmmt) REVERT: h 147 LYS cc_start: 0.8173 (mmtt) cc_final: 0.7830 (mmmm) REVERT: h 162 ILE cc_start: 0.8375 (OUTLIER) cc_final: 0.8151 (mp) REVERT: h 169 ARG cc_start: 0.8008 (tmm160) cc_final: 0.7517 (ttp80) REVERT: i 26 ARG cc_start: 0.6583 (OUTLIER) cc_final: 0.6275 (ttt180) REVERT: i 69 GLU cc_start: 0.8236 (tp30) cc_final: 0.8021 (tp30) REVERT: i 71 GLN cc_start: 0.8669 (tt0) cc_final: 0.8440 (mt0) REVERT: i 73 ARG cc_start: 0.8251 (OUTLIER) cc_final: 0.7783 (mmm160) REVERT: i 74 ASN cc_start: 0.8286 (m110) cc_final: 0.8075 (m-40) REVERT: i 115 ARG cc_start: 0.7994 (OUTLIER) cc_final: 0.6858 (mtp85) REVERT: i 123 ILE cc_start: 0.8815 (mm) cc_final: 0.8562 (mp) REVERT: i 132 ILE cc_start: 0.8303 (OUTLIER) cc_final: 0.8045 (mm) REVERT: i 146 ARG cc_start: 0.6782 (OUTLIER) cc_final: 0.6553 (ptt180) REVERT: i 151 LYS cc_start: 0.7941 (pttt) cc_final: 0.7507 (mmmt) REVERT: i 183 LYS cc_start: 0.8113 (mtpt) cc_final: 0.7834 (mttm) REVERT: i 187 GLU cc_start: 0.7311 (mm-30) cc_final: 0.7089 (mp0) REVERT: i 196 ASN cc_start: 0.7302 (m-40) cc_final: 0.6990 (m-40) REVERT: i 203 LEU cc_start: 0.8926 (tp) cc_final: 0.8713 (tm) REVERT: j 12 GLN cc_start: 0.7854 (OUTLIER) cc_final: 0.7430 (tp40) REVERT: j 19 ASN cc_start: 0.8607 (m-40) cc_final: 0.7833 (p0) REVERT: j 26 LYS cc_start: 0.8992 (tttt) cc_final: 0.8608 (tttp) REVERT: j 60 ILE cc_start: 0.7897 (OUTLIER) cc_final: 0.7686 (mt) REVERT: j 61 GLN cc_start: 0.8371 (tt0) cc_final: 0.7933 (mm110) REVERT: j 77 ASN cc_start: 0.8001 (m110) cc_final: 0.6754 (m110) REVERT: j 128 TYR cc_start: 0.8860 (m-80) cc_final: 0.8643 (m-80) REVERT: j 149 SER cc_start: 0.8045 (p) cc_final: 0.7682 (t) REVERT: j 162 GLU cc_start: 0.8283 (mt-10) cc_final: 0.7653 (mm-30) REVERT: k 42 TRP cc_start: 0.7284 (m-10) cc_final: 0.7016 (m-10) REVERT: k 81 ASN cc_start: 0.6624 (OUTLIER) cc_final: 0.6276 (p0) REVERT: k 91 ARG cc_start: 0.8408 (OUTLIER) cc_final: 0.7679 (mmm160) REVERT: l 4 ARG cc_start: 0.7702 (ptp-110) cc_final: 0.7138 (ptp-170) REVERT: l 5 ARG cc_start: 0.7498 (OUTLIER) cc_final: 0.6922 (mmt-90) REVERT: l 23 LEU cc_start: 0.8156 (OUTLIER) cc_final: 0.7932 (tm) REVERT: l 73 VAL cc_start: 0.8698 (m) cc_final: 0.8355 (t) REVERT: l 101 MET cc_start: 0.8718 (mtm) cc_final: 0.8433 (mtt) REVERT: l 114 LYS cc_start: 0.5936 (mmtp) cc_final: 0.5730 (mptp) REVERT: l 115 SER cc_start: 0.7140 (t) cc_final: 0.6902 (p) REVERT: l 131 LYS cc_start: 0.7641 (pttt) cc_final: 0.7266 (pmtt) REVERT: l 137 LYS cc_start: 0.7942 (OUTLIER) cc_final: 0.7319 (ttmt) REVERT: l 139 GLU cc_start: 0.8473 (mm-30) cc_final: 0.8071 (tm-30) REVERT: l 140 ASP cc_start: 0.7490 (m-30) cc_final: 0.6980 (m-30) REVERT: l 143 ARG cc_start: 0.7878 (mmt90) cc_final: 0.7627 (mmt180) REVERT: l 144 MET cc_start: 0.7888 (OUTLIER) cc_final: 0.7605 (mmm) REVERT: l 146 GLU cc_start: 0.8477 (mm-30) cc_final: 0.8153 (mm-30) REVERT: l 149 LYS cc_start: 0.8420 (ttmm) cc_final: 0.7711 (tptp) REVERT: m 43 GLU cc_start: 0.7808 (mm-30) cc_final: 0.7270 (mm-30) REVERT: m 58 GLU cc_start: 0.5917 (pp20) cc_final: 0.5624 (pp20) REVERT: m 96 MET cc_start: 0.8248 (mtp) cc_final: 0.8018 (mtp) REVERT: m 114 ARG cc_start: 0.7675 (ttp80) cc_final: 0.7188 (ttm170) REVERT: m 118 GLN cc_start: 0.7621 (mt0) cc_final: 0.7353 (mt0) REVERT: m 128 TYR cc_start: 0.8676 (m-10) cc_final: 0.8248 (m-10) REVERT: n 21 ILE cc_start: 0.7868 (mm) cc_final: 0.7304 (tp) REVERT: n 57 MET cc_start: 0.2341 (OUTLIER) cc_final: 0.2121 (ppp) REVERT: n 123 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.7238 (ttt90) REVERT: n 128 SER cc_start: 0.8457 (t) cc_final: 0.8114 (p) REVERT: o 16 ARG cc_start: 0.8151 (ttm110) cc_final: 0.7707 (mtp85) REVERT: o 31 ARG cc_start: 0.8055 (ttp-170) cc_final: 0.7705 (ptm160) REVERT: o 37 ARG cc_start: 0.6617 (OUTLIER) cc_final: 0.6155 (mtt90) REVERT: o 78 GLU cc_start: 0.8028 (tt0) cc_final: 0.7151 (pp20) REVERT: p 38 GLN cc_start: 0.8389 (mm-40) cc_final: 0.8172 (mp10) REVERT: p 81 ASN cc_start: 0.7208 (m-40) cc_final: 0.6482 (p0) REVERT: p 87 LYS cc_start: 0.8555 (ttmt) cc_final: 0.8313 (ttmm) REVERT: p 94 GLU cc_start: 0.7963 (tt0) cc_final: 0.7635 (tt0) REVERT: p 106 ARG cc_start: 0.6475 (ttp80) cc_final: 0.6262 (mmm-85) REVERT: q 9 ARG cc_start: 0.8694 (OUTLIER) cc_final: 0.7674 (mtp85) REVERT: q 56 ARG cc_start: 0.7511 (ttp-170) cc_final: 0.7299 (ttm-80) REVERT: q 121 ARG cc_start: 0.7244 (OUTLIER) cc_final: 0.6752 (ttt-90) REVERT: r 56 LEU cc_start: 0.7889 (OUTLIER) cc_final: 0.7506 (mp) REVERT: r 62 LYS cc_start: 0.7754 (mtpt) cc_final: 0.7543 (mmmm) REVERT: r 72 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7461 (tm-30) REVERT: s 10 GLU cc_start: 0.8671 (OUTLIER) cc_final: 0.8319 (mm-30) REVERT: s 26 GLU cc_start: 0.8247 (tt0) cc_final: 0.7970 (pt0) REVERT: s 30 ILE cc_start: 0.6644 (mp) cc_final: 0.6273 (mm) REVERT: s 39 GLU cc_start: 0.7049 (tp30) cc_final: 0.6846 (tp30) REVERT: s 43 ASN cc_start: 0.7995 (m110) cc_final: 0.7677 (m110) REVERT: s 49 GLN cc_start: 0.8097 (mt0) cc_final: 0.7857 (mt0) REVERT: s 90 ARG cc_start: 0.8260 (mtm-85) cc_final: 0.8022 (mtm-85) REVERT: s 93 ILE cc_start: 0.9149 (mt) cc_final: 0.8908 (mt) REVERT: s 96 LEU cc_start: 0.9382 (tp) cc_final: 0.9096 (tp) REVERT: s 97 LYS cc_start: 0.8460 (ptmt) cc_final: 0.8055 (pttp) REVERT: t 26 GLU cc_start: 0.8093 (mp0) cc_final: 0.7652 (mp0) REVERT: t 37 ASN cc_start: 0.8940 (m-40) cc_final: 0.8713 (m110) REVERT: t 59 MET cc_start: 0.8533 (mtt) cc_final: 0.8180 (mtp) REVERT: t 68 ASP cc_start: 0.8249 (m-30) cc_final: 0.7809 (m-30) REVERT: t 77 ARG cc_start: 0.7263 (mtm-85) cc_final: 0.6904 (ttp80) REVERT: t 83 GLU cc_start: 0.7771 (mt-10) cc_final: 0.7314 (pt0) REVERT: u 5 ARG cc_start: 0.8792 (OUTLIER) cc_final: 0.7884 (ptt-90) REVERT: u 12 LYS cc_start: 0.8754 (ttmt) cc_final: 0.8410 (ttmt) REVERT: u 31 ARG cc_start: 0.8537 (ttt-90) cc_final: 0.8259 (ttp-170) REVERT: u 56 ARG cc_start: 0.8170 (mmm160) cc_final: 0.7598 (mmt-90) REVERT: u 76 LYS cc_start: 0.7880 (tppp) cc_final: 0.7568 (mppt) REVERT: u 77 GLU cc_start: 0.7624 (tm-30) cc_final: 0.7375 (tm-30) REVERT: u 79 ASN cc_start: 0.5950 (m110) cc_final: 0.5544 (m-40) REVERT: v 6 ARG cc_start: 0.7369 (mtp-110) cc_final: 0.7092 (mtp-110) REVERT: v 18 GLU cc_start: 0.8036 (mt-10) cc_final: 0.7821 (tp30) REVERT: v 55 ILE cc_start: 0.8050 (OUTLIER) cc_final: 0.7640 (mp) REVERT: w 12 ARG cc_start: 0.6382 (OUTLIER) cc_final: 0.5959 (mtt-85) REVERT: w 26 ILE cc_start: 0.8141 (pt) cc_final: 0.7623 (mp) REVERT: x 4 SER cc_start: 0.8763 (m) cc_final: 0.8272 (t) REVERT: x 20 GLU cc_start: 0.8089 (mm-30) cc_final: 0.7840 (mt-10) REVERT: x 21 LYS cc_start: 0.7546 (OUTLIER) cc_final: 0.7022 (mmtt) REVERT: x 32 ARG cc_start: 0.7151 (OUTLIER) cc_final: 0.6812 (ttt180) REVERT: x 43 ASN cc_start: 0.8419 (p0) cc_final: 0.8107 (p0) REVERT: x 56 GLN cc_start: 0.8281 (mt0) cc_final: 0.8034 (mt0) REVERT: x 63 THR cc_start: 0.7810 (m) cc_final: 0.7249 (p) REVERT: x 66 MET cc_start: 0.8017 (mtt) cc_final: 0.7700 (mtt) REVERT: x 71 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8218 (mm) REVERT: y 12 ILE cc_start: 0.8537 (pt) cc_final: 0.8318 (pp) REVERT: y 15 GLU cc_start: 0.7688 (OUTLIER) cc_final: 0.6376 (tm-30) REVERT: y 18 ARG cc_start: 0.7521 (ttp80) cc_final: 0.7130 (ttp80) REVERT: y 23 SER cc_start: 0.8724 (t) cc_final: 0.8387 (p) REVERT: y 28 MET cc_start: 0.8548 (OUTLIER) cc_final: 0.7633 (ttp) REVERT: y 55 GLN cc_start: 0.8446 (tt0) cc_final: 0.7944 (tt0) REVERT: y 59 ASP cc_start: 0.8641 (m-30) cc_final: 0.8293 (m-30) REVERT: y 70 ASN cc_start: 0.8354 (m110) cc_final: 0.7736 (m110) REVERT: z 17 ARG cc_start: 0.7744 (ttm110) cc_final: 0.7343 (mtt180) REVERT: 8 444 ILE cc_start: 0.4927 (OUTLIER) cc_final: 0.4616 (pp) REVERT: 8 460 GLN cc_start: 0.1678 (tp40) cc_final: 0.1418 (tp40) REVERT: 8 606 MET cc_start: 0.8371 (ttt) cc_final: 0.8059 (ttt) REVERT: 8 608 HIS cc_start: 0.7033 (p90) cc_final: 0.6704 (p90) REVERT: 8 624 PHE cc_start: 0.8031 (t80) cc_final: 0.7639 (t80) REVERT: 8 691 LYS cc_start: 0.3671 (OUTLIER) cc_final: 0.3003 (tmtt) REVERT: 8 726 LEU cc_start: 0.7004 (mt) cc_final: 0.6772 (tm) outliers start: 535 outliers final: 249 residues processed: 1944 average time/residue: 2.1513 time to fit residues: 6084.0466 Evaluate side-chains 1823 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 315 poor density : 1508 time to evaluate : 6.475 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 3 VAL Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 59 LYS Chi-restraints excluded: chain B residue 88 SER Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 157 SER Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 232 HIS Chi-restraints excluded: chain B residue 242 LYS Chi-restraints excluded: chain C residue 34 VAL Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 79 LEU Chi-restraints excluded: chain C residue 91 THR Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 108 ASP Chi-restraints excluded: chain C residue 112 THR Chi-restraints excluded: chain C residue 176 ASP Chi-restraints excluded: chain C residue 197 THR Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 53 THR Chi-restraints excluded: chain D residue 72 SER Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain E residue 14 LYS Chi-restraints excluded: chain E residue 25 VAL Chi-restraints excluded: chain E residue 30 ARG Chi-restraints excluded: chain E residue 42 GLU Chi-restraints excluded: chain E residue 60 ILE Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 121 SER Chi-restraints excluded: chain E residue 123 ASP Chi-restraints excluded: chain E residue 129 SER Chi-restraints excluded: chain E residue 155 THR Chi-restraints excluded: chain E residue 159 THR Chi-restraints excluded: chain E residue 163 ASP Chi-restraints excluded: chain F residue 29 LYS Chi-restraints excluded: chain F residue 36 THR Chi-restraints excluded: chain F residue 122 THR Chi-restraints excluded: chain F residue 133 LEU Chi-restraints excluded: chain F residue 149 ARG Chi-restraints excluded: chain F residue 169 VAL Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 19 VAL Chi-restraints excluded: chain G residue 78 VAL Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 36 ASP Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 11 GLN Chi-restraints excluded: chain J residue 43 GLU Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain K residue 3 GLN Chi-restraints excluded: chain K residue 5 GLN Chi-restraints excluded: chain K residue 7 MET Chi-restraints excluded: chain K residue 20 MET Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 80 ASP Chi-restraints excluded: chain K residue 93 GLN Chi-restraints excluded: chain K residue 104 THR Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 116 ILE Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain L residue 27 LEU Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 61 LEU Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 105 ILE Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 42 THR Chi-restraints excluded: chain M residue 58 LYS Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 126 ILE Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain M residue 136 MET Chi-restraints excluded: chain N residue 33 ILE Chi-restraints excluded: chain O residue 8 ILE Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 31 THR Chi-restraints excluded: chain O residue 47 VAL Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 74 VAL Chi-restraints excluded: chain O residue 78 VAL Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 40 LEU Chi-restraints excluded: chain P residue 66 ASN Chi-restraints excluded: chain P residue 83 SER Chi-restraints excluded: chain P residue 94 LYS Chi-restraints excluded: chain P residue 97 LEU Chi-restraints excluded: chain P residue 110 ILE Chi-restraints excluded: chain P residue 114 LEU Chi-restraints excluded: chain P residue 115 ASN Chi-restraints excluded: chain Q residue 11 ARG Chi-restraints excluded: chain Q residue 18 LEU Chi-restraints excluded: chain Q residue 19 LYS Chi-restraints excluded: chain Q residue 51 ARG Chi-restraints excluded: chain Q residue 52 GLN Chi-restraints excluded: chain Q residue 103 LYS Chi-restraints excluded: chain R residue 7 SER Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 23 GLU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 79 ARG Chi-restraints excluded: chain R residue 97 LYS Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 6 LYS Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 31 GLN Chi-restraints excluded: chain S residue 39 THR Chi-restraints excluded: chain S residue 74 ILE Chi-restraints excluded: chain S residue 84 ARG Chi-restraints excluded: chain S residue 96 ILE Chi-restraints excluded: chain S residue 97 LEU Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 22 THR Chi-restraints excluded: chain T residue 27 SER Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 78 SER Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 46 GLN Chi-restraints excluded: chain U residue 49 VAL Chi-restraints excluded: chain U residue 62 GLU Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain U residue 72 ILE Chi-restraints excluded: chain U residue 103 ILE Chi-restraints excluded: chain V residue 17 SER Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 51 GLN Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 68 LYS Chi-restraints excluded: chain W residue 82 ILE Chi-restraints excluded: chain X residue 33 LEU Chi-restraints excluded: chain X residue 40 VAL Chi-restraints excluded: chain X residue 42 SER Chi-restraints excluded: chain X residue 65 ASP Chi-restraints excluded: chain X residue 72 ARG Chi-restraints excluded: chain Z residue 6 LYS Chi-restraints excluded: chain Z residue 8 THR Chi-restraints excluded: chain Z residue 31 ARG Chi-restraints excluded: chain Z residue 36 VAL Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 47 MET Chi-restraints excluded: chain Z residue 57 VAL Chi-restraints excluded: chain a residue 32 LEU Chi-restraints excluded: chain a residue 44 PHE Chi-restraints excluded: chain b residue 11 SER Chi-restraints excluded: chain c residue 23 THR Chi-restraints excluded: chain d residue 24 THR Chi-restraints excluded: chain e residue 19 LYS Chi-restraints excluded: chain e residue 30 ARG Chi-restraints excluded: chain e residue 44 LEU Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 6 SER Chi-restraints excluded: chain g residue 81 LYS Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 148 LEU Chi-restraints excluded: chain g residue 190 ASN Chi-restraints excluded: chain g residue 220 THR Chi-restraints excluded: chain g residue 222 ARG Chi-restraints excluded: chain h residue 3 GLN Chi-restraints excluded: chain h residue 15 VAL Chi-restraints excluded: chain h residue 55 ILE Chi-restraints excluded: chain h residue 111 LEU Chi-restraints excluded: chain h residue 116 VAL Chi-restraints excluded: chain h residue 162 ILE Chi-restraints excluded: chain h residue 165 THR Chi-restraints excluded: chain h residue 192 THR Chi-restraints excluded: chain i residue 26 ARG Chi-restraints excluded: chain i residue 30 THR Chi-restraints excluded: chain i residue 73 ARG Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 102 VAL Chi-restraints excluded: chain i residue 115 ARG Chi-restraints excluded: chain i residue 132 ILE Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 146 ARG Chi-restraints excluded: chain i residue 181 THR Chi-restraints excluded: chain j residue 11 LEU Chi-restraints excluded: chain j residue 12 GLN Chi-restraints excluded: chain j residue 22 SER Chi-restraints excluded: chain j residue 46 VAL Chi-restraints excluded: chain j residue 56 VAL Chi-restraints excluded: chain j residue 60 ILE Chi-restraints excluded: chain j residue 72 ILE Chi-restraints excluded: chain j residue 92 SER Chi-restraints excluded: chain j residue 94 VAL Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 122 ASN Chi-restraints excluded: chain k residue 2 ARG Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 51 ILE Chi-restraints excluded: chain k residue 54 LEU Chi-restraints excluded: chain k residue 81 ASN Chi-restraints excluded: chain k residue 91 ARG Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain l residue 5 ARG Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 47 LEU Chi-restraints excluded: chain l residue 50 LEU Chi-restraints excluded: chain l residue 91 VAL Chi-restraints excluded: chain l residue 94 VAL Chi-restraints excluded: chain l residue 137 LYS Chi-restraints excluded: chain l residue 144 MET Chi-restraints excluded: chain m residue 12 THR Chi-restraints excluded: chain m residue 51 VAL Chi-restraints excluded: chain m residue 77 ARG Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 18 ARG Chi-restraints excluded: chain n residue 57 MET Chi-restraints excluded: chain n residue 61 LEU Chi-restraints excluded: chain n residue 65 ILE Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain n residue 111 VAL Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain n residue 123 ARG Chi-restraints excluded: chain o residue 37 ARG Chi-restraints excluded: chain o residue 50 THR Chi-restraints excluded: chain o residue 52 LEU Chi-restraints excluded: chain o residue 73 LEU Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 23 ILE Chi-restraints excluded: chain p residue 26 SER Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 33 THR Chi-restraints excluded: chain p residue 35 THR Chi-restraints excluded: chain p residue 72 ASP Chi-restraints excluded: chain p residue 85 MET Chi-restraints excluded: chain p residue 113 VAL Chi-restraints excluded: chain q residue 9 ARG Chi-restraints excluded: chain q residue 16 VAL Chi-restraints excluded: chain q residue 30 LYS Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 52 VAL Chi-restraints excluded: chain q residue 64 THR Chi-restraints excluded: chain q residue 79 VAL Chi-restraints excluded: chain q residue 121 ARG Chi-restraints excluded: chain r residue 16 VAL Chi-restraints excluded: chain r residue 19 LEU Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 108 THR Chi-restraints excluded: chain s residue 10 GLU Chi-restraints excluded: chain s residue 55 SER Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain t residue 18 ASP Chi-restraints excluded: chain t residue 60 VAL Chi-restraints excluded: chain u residue 5 ARG Chi-restraints excluded: chain u residue 78 VAL Chi-restraints excluded: chain v residue 22 VAL Chi-restraints excluded: chain v residue 55 ILE Chi-restraints excluded: chain v residue 57 ASP Chi-restraints excluded: chain v residue 67 LEU Chi-restraints excluded: chain v residue 68 SER Chi-restraints excluded: chain w residue 12 ARG Chi-restraints excluded: chain w residue 18 VAL Chi-restraints excluded: chain w residue 28 THR Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain x residue 21 LYS Chi-restraints excluded: chain x residue 32 ARG Chi-restraints excluded: chain x residue 38 SER Chi-restraints excluded: chain x residue 55 ARG Chi-restraints excluded: chain x residue 58 VAL Chi-restraints excluded: chain x residue 71 LEU Chi-restraints excluded: chain x residue 79 THR Chi-restraints excluded: chain y residue 15 GLU Chi-restraints excluded: chain y residue 28 MET Chi-restraints excluded: chain y residue 67 ILE Chi-restraints excluded: chain y residue 80 THR Chi-restraints excluded: chain z residue 16 LEU Chi-restraints excluded: chain z residue 42 THR Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 191 ILE Chi-restraints excluded: chain 8 residue 265 LYS Chi-restraints excluded: chain 8 residue 406 VAL Chi-restraints excluded: chain 8 residue 410 THR Chi-restraints excluded: chain 8 residue 444 ILE Chi-restraints excluded: chain 8 residue 465 THR Chi-restraints excluded: chain 8 residue 467 LYS Chi-restraints excluded: chain 8 residue 470 ASN Chi-restraints excluded: chain 8 residue 597 VAL Chi-restraints excluded: chain 8 residue 602 VAL Chi-restraints excluded: chain 8 residue 621 ILE Chi-restraints excluded: chain 8 residue 622 VAL Chi-restraints excluded: chain 8 residue 635 ARG Chi-restraints excluded: chain 8 residue 641 LEU Chi-restraints excluded: chain 8 residue 653 VAL Chi-restraints excluded: chain 8 residue 656 VAL Chi-restraints excluded: chain 8 residue 665 TYR Chi-restraints excluded: chain 8 residue 691 LYS Chi-restraints excluded: chain 8 residue 716 ILE Chi-restraints excluded: chain 8 residue 734 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 997 optimal weight: 0.6980 chunk 759 optimal weight: 4.9990 chunk 524 optimal weight: 0.9990 chunk 111 optimal weight: 30.0000 chunk 481 optimal weight: 0.8980 chunk 678 optimal weight: 10.0000 chunk 1013 optimal weight: 0.5980 chunk 1072 optimal weight: 40.0000 chunk 529 optimal weight: 0.9980 chunk 960 optimal weight: 0.6980 chunk 289 optimal weight: 0.7980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 60 GLN B 143 ASN B 239 ASN ** C 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 21 ASN F 30 ASN ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 28 ASN ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 110 GLN J 128 ASN K 9 ASN N 9 GLN Q 59 GLN R 6 GLN S 61 ASN ** U 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 12 ASN X 20 HIS Y 25 GLN Y 36 GLN Y 45 GLN a 30 HIS b 6 ASN ** e 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 120 GLN h 32 ASN ** j 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 97 GLN l 142 HIS ** n 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 15 GLN p 40 ASN q 5 ASN q 77 HIS s 60 GLN t 20 ASN t 28 GLN t 80 GLN u 79 ASN v 31 HIS v 51 ASN x 69 HIS y 13 GLN 8 432 HIS 8 705 GLN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8085 moved from start: 0.4886 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 167250 Z= 0.180 Angle : 0.668 15.066 249538 Z= 0.359 Chirality : 0.036 0.437 31711 Planarity : 0.006 0.126 13842 Dihedral : 24.071 179.988 82098 Min Nonbonded Distance : 1.821 Molprobity Statistics. All-atom Clashscore : 14.19 Ramachandran Plot: Outliers : 0.31 % Allowed : 4.74 % Favored : 94.95 % Rotamer: Outliers : 6.78 % Allowed : 28.80 % Favored : 64.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.71 (0.10), residues: 6453 helix: 1.41 (0.11), residues: 2341 sheet: -1.76 (0.14), residues: 1100 loop : -1.49 (0.10), residues: 3012 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP 8 196 HIS 0.010 0.001 HIS 8 344 PHE 0.022 0.002 PHE V 56 TYR 0.024 0.002 TYR D 101 ARG 0.009 0.001 ARG n 95 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1937 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 363 poor density : 1574 time to evaluate : 6.561 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 97 LYS cc_start: 0.8082 (mtpp) cc_final: 0.7692 (mmpt) REVERT: B 133 ARG cc_start: 0.7796 (ptt-90) cc_final: 0.7523 (ptp90) REVERT: B 145 GLU cc_start: 0.8498 (mt-10) cc_final: 0.8091 (mt-10) REVERT: B 161 TYR cc_start: 0.8413 (p90) cc_final: 0.7777 (p90) REVERT: B 171 TYR cc_start: 0.8725 (m-80) cc_final: 0.8089 (m-80) REVERT: B 181 MET cc_start: 0.7752 (mmm) cc_final: 0.7536 (tpp) REVERT: B 183 LYS cc_start: 0.8438 (mttp) cc_final: 0.7857 (mmtt) REVERT: B 256 LYS cc_start: 0.8571 (mttp) cc_final: 0.7938 (mtpt) REVERT: C 1 MET cc_start: 0.5641 (OUTLIER) cc_final: 0.5376 (tpp) REVERT: C 30 GLU cc_start: 0.8338 (mt-10) cc_final: 0.7991 (mm-30) REVERT: C 74 GLU cc_start: 0.8062 (tt0) cc_final: 0.7735 (mp0) REVERT: C 79 LEU cc_start: 0.9080 (mm) cc_final: 0.8877 (mt) REVERT: C 105 LYS cc_start: 0.8546 (mmtt) cc_final: 0.8228 (mmmt) REVERT: C 167 ASN cc_start: 0.9110 (t0) cc_final: 0.8890 (t0) REVERT: C 168 GLU cc_start: 0.8227 (pt0) cc_final: 0.7511 (mt-10) REVERT: D 61 ARG cc_start: 0.8542 (OUTLIER) cc_final: 0.8250 (ptt180) REVERT: D 115 GLN cc_start: 0.7267 (mt0) cc_final: 0.6869 (mt0) REVERT: D 127 GLU cc_start: 0.7216 (OUTLIER) cc_final: 0.6944 (pm20) REVERT: D 132 LYS cc_start: 0.7270 (OUTLIER) cc_final: 0.6838 (mtpp) REVERT: D 150 THR cc_start: 0.7848 (OUTLIER) cc_final: 0.7279 (p) REVERT: D 157 LEU cc_start: 0.8233 (tp) cc_final: 0.7978 (tp) REVERT: D 188 MET cc_start: 0.8678 (mtt) cc_final: 0.8390 (mtm) REVERT: D 197 GLU cc_start: 0.7126 (tt0) cc_final: 0.6825 (mt-10) REVERT: E 30 ARG cc_start: 0.8456 (OUTLIER) cc_final: 0.7964 (ptt90) REVERT: E 32 GLU cc_start: 0.8204 (mt-10) cc_final: 0.7946 (mm-30) REVERT: E 42 GLU cc_start: 0.7415 (OUTLIER) cc_final: 0.7103 (tp30) REVERT: E 56 ASP cc_start: 0.7830 (t0) cc_final: 0.7521 (t70) REVERT: E 63 GLN cc_start: 0.7585 (mt0) cc_final: 0.7350 (mt0) REVERT: E 85 ILE cc_start: 0.8576 (tp) cc_final: 0.8366 (tt) REVERT: E 112 ARG cc_start: 0.8039 (mtp-110) cc_final: 0.7816 (ttm110) REVERT: E 142 ASP cc_start: 0.6185 (OUTLIER) cc_final: 0.5966 (p0) REVERT: E 144 ASP cc_start: 0.7825 (m-30) cc_final: 0.7285 (p0) REVERT: E 145 LYS cc_start: 0.6918 (mmtt) cc_final: 0.6430 (tmmm) REVERT: E 165 GLU cc_start: 0.8519 (mp0) cc_final: 0.8283 (mp0) REVERT: F 29 LYS cc_start: 0.7853 (OUTLIER) cc_final: 0.7556 (mtpp) REVERT: F 101 ASN cc_start: 0.7326 (p0) cc_final: 0.7008 (p0) REVERT: G 6 LEU cc_start: 0.6555 (mt) cc_final: 0.6156 (mt) REVERT: G 35 LYS cc_start: 0.6712 (OUTLIER) cc_final: 0.6205 (mptt) REVERT: H 1 MET cc_start: 0.2475 (mmm) cc_final: 0.2271 (tmm) REVERT: H 38 MET cc_start: 0.3212 (mtm) cc_final: 0.2670 (OUTLIER) REVERT: I 10 LEU cc_start: 0.1474 (OUTLIER) cc_final: 0.0534 (tm) REVERT: I 11 GLN cc_start: 0.2273 (OUTLIER) cc_final: 0.1106 (tm-30) REVERT: J 1 MET cc_start: 0.7017 (ptp) cc_final: 0.5787 (pmt) REVERT: J 14 ASP cc_start: 0.8195 (m-30) cc_final: 0.7953 (m-30) REVERT: J 43 GLU cc_start: 0.8618 (OUTLIER) cc_final: 0.8253 (mp0) REVERT: J 69 ARG cc_start: 0.8293 (ttt180) cc_final: 0.8039 (ttm170) REVERT: J 92 MET cc_start: 0.8815 (mmm) cc_final: 0.8542 (tpt) REVERT: J 95 ARG cc_start: 0.7799 (ttm-80) cc_final: 0.7160 (ttt-90) REVERT: J 99 ARG cc_start: 0.8343 (mmm160) cc_final: 0.7914 (mmm-85) REVERT: K 51 LYS cc_start: 0.7898 (mttt) cc_final: 0.7489 (mmmt) REVERT: K 53 LYS cc_start: 0.8113 (mtmm) cc_final: 0.7379 (mmtm) REVERT: K 56 ASP cc_start: 0.7785 (m-30) cc_final: 0.7456 (m-30) REVERT: K 93 GLN cc_start: 0.7914 (pt0) cc_final: 0.7626 (mm-40) REVERT: K 105 ARG cc_start: 0.8006 (mmt-90) cc_final: 0.7770 (mmt-90) REVERT: K 108 ARG cc_start: 0.7902 (ptp-170) cc_final: 0.7607 (ttm110) REVERT: K 114 LYS cc_start: 0.8037 (OUTLIER) cc_final: 0.7745 (ttpt) REVERT: K 116 ILE cc_start: 0.8477 (OUTLIER) cc_final: 0.8085 (pp) REVERT: K 122 VAL cc_start: 0.8888 (t) cc_final: 0.8534 (t) REVERT: L 118 THR cc_start: 0.8136 (p) cc_final: 0.7774 (t) REVERT: M 6 ARG cc_start: 0.7552 (mmm-85) cc_final: 0.7227 (mtp-110) REVERT: M 12 MET cc_start: 0.8225 (OUTLIER) cc_final: 0.7879 (mmm) REVERT: M 44 ARG cc_start: 0.8464 (tpp80) cc_final: 0.8171 (mtt-85) REVERT: M 58 LYS cc_start: 0.8128 (mtpp) cc_final: 0.7727 (mtmm) REVERT: M 73 ILE cc_start: 0.9412 (OUTLIER) cc_final: 0.9210 (mp) REVERT: M 88 ASN cc_start: 0.8449 (m110) cc_final: 0.8123 (p0) REVERT: M 97 GLN cc_start: 0.8930 (mp10) cc_final: 0.8570 (mp10) REVERT: M 106 ASP cc_start: 0.8043 (p0) cc_final: 0.7799 (p0) REVERT: M 131 VAL cc_start: 0.9384 (m) cc_final: 0.9169 (p) REVERT: M 134 THR cc_start: 0.8326 (m) cc_final: 0.8027 (p) REVERT: N 32 GLU cc_start: 0.8044 (mt-10) cc_final: 0.7783 (mt-10) REVERT: N 54 LEU cc_start: 0.8821 (tp) cc_final: 0.8485 (tp) REVERT: N 59 SER cc_start: 0.8903 (OUTLIER) cc_final: 0.8687 (p) REVERT: N 62 ASN cc_start: 0.9009 (m-40) cc_final: 0.8691 (m110) REVERT: N 107 ASN cc_start: 0.9076 (t0) cc_final: 0.8550 (t0) REVERT: N 112 TYR cc_start: 0.8427 (m-80) cc_final: 0.8104 (m-80) REVERT: O 98 GLN cc_start: 0.8298 (mm-40) cc_final: 0.8061 (mm110) REVERT: P 6 LYS cc_start: 0.7953 (tmtt) cc_final: 0.7720 (tmtm) REVERT: P 7 GLN cc_start: 0.7917 (tp40) cc_final: 0.7649 (tm-30) REVERT: P 10 GLN cc_start: 0.7672 (tp-100) cc_final: 0.7427 (tm-30) REVERT: P 29 LYS cc_start: 0.8495 (mmtp) cc_final: 0.8193 (mmtm) REVERT: P 40 LEU cc_start: 0.8554 (OUTLIER) cc_final: 0.8337 (tp) REVERT: P 63 LYS cc_start: 0.8903 (ptmt) cc_final: 0.8588 (ptmm) REVERT: P 89 ARG cc_start: 0.8087 (OUTLIER) cc_final: 0.7091 (mmp80) REVERT: P 111 LYS cc_start: 0.7791 (mmtt) cc_final: 0.6874 (ttpt) REVERT: Q 15 LYS cc_start: 0.8444 (mtpt) cc_final: 0.7744 (mmtm) REVERT: Q 19 LYS cc_start: 0.8440 (OUTLIER) cc_final: 0.7996 (ttpp) REVERT: Q 47 TYR cc_start: 0.9090 (t80) cc_final: 0.8680 (t80) REVERT: Q 52 GLN cc_start: 0.8644 (OUTLIER) cc_final: 0.8424 (mt0) REVERT: Q 101 PHE cc_start: 0.7801 (m-80) cc_final: 0.7553 (m-80) REVERT: R 10 LYS cc_start: 0.9038 (OUTLIER) cc_final: 0.8778 (ptpp) REVERT: R 34 GLU cc_start: 0.7824 (mt-10) cc_final: 0.6716 (mp0) REVERT: R 60 LYS cc_start: 0.7767 (mttt) cc_final: 0.7356 (mmtp) REVERT: R 62 GLU cc_start: 0.6854 (tp30) cc_final: 0.6230 (tp30) REVERT: R 76 LYS cc_start: 0.8959 (OUTLIER) cc_final: 0.8751 (mttt) REVERT: R 79 ARG cc_start: 0.8955 (ptt-90) cc_final: 0.8673 (ptt90) REVERT: S 2 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7383 (mp0) REVERT: S 36 LEU cc_start: 0.9032 (mt) cc_final: 0.8822 (mt) REVERT: S 45 VAL cc_start: 0.8273 (t) cc_final: 0.7918 (m) REVERT: S 59 GLU cc_start: 0.8135 (mt-10) cc_final: 0.7760 (mt-10) REVERT: S 62 ASP cc_start: 0.8352 (m-30) cc_final: 0.7862 (m-30) REVERT: S 99 ARG cc_start: 0.8796 (OUTLIER) cc_final: 0.6725 (mtp85) REVERT: T 27 SER cc_start: 0.7808 (OUTLIER) cc_final: 0.7492 (p) REVERT: T 28 ASN cc_start: 0.7388 (m110) cc_final: 0.6487 (t0) REVERT: T 33 LYS cc_start: 0.7897 (ttmm) cc_final: 0.7696 (ttmm) REVERT: T 48 GLN cc_start: 0.7628 (OUTLIER) cc_final: 0.7407 (mm-40) REVERT: T 49 LYS cc_start: 0.7782 (mmtp) cc_final: 0.7241 (mmmm) REVERT: T 54 GLU cc_start: 0.7937 (pm20) cc_final: 0.7579 (pm20) REVERT: T 87 LEU cc_start: 0.8821 (OUTLIER) cc_final: 0.8420 (mt) REVERT: U 6 ARG cc_start: 0.7196 (mtt180) cc_final: 0.6551 (mtt180) REVERT: U 7 ARG cc_start: 0.7571 (ptp-170) cc_final: 0.6920 (ptm-80) REVERT: U 22 ARG cc_start: 0.8286 (ttm-80) cc_final: 0.7090 (ttp80) REVERT: U 37 GLU cc_start: 0.7020 (pp20) cc_final: 0.6595 (pt0) REVERT: U 81 ASP cc_start: 0.7791 (OUTLIER) cc_final: 0.7408 (t0) REVERT: U 98 SER cc_start: 0.8748 (t) cc_final: 0.8461 (p) REVERT: V 1 MET cc_start: 0.5422 (pmt) cc_final: 0.4878 (pmm) REVERT: V 2 PHE cc_start: 0.7782 (m-80) cc_final: 0.6944 (m-80) REVERT: V 7 GLU cc_start: 0.7858 (mp0) cc_final: 0.7520 (mp0) REVERT: V 24 ASN cc_start: 0.8695 (m-40) cc_final: 0.8316 (t160) REVERT: V 69 GLU cc_start: 0.7650 (mt-10) cc_final: 0.7128 (pm20) REVERT: V 73 LYS cc_start: 0.8482 (mttt) cc_final: 0.8009 (mtpp) REVERT: V 76 ASP cc_start: 0.8298 (t70) cc_final: 0.7814 (m-30) REVERT: W 14 ARG cc_start: 0.8979 (mtm-85) cc_final: 0.8653 (mtm180) REVERT: W 56 ASP cc_start: 0.8586 (p0) cc_final: 0.7897 (p0) REVERT: W 78 LYS cc_start: 0.8642 (mptt) cc_final: 0.7718 (mmtt) REVERT: W 83 GLU cc_start: 0.8382 (OUTLIER) cc_final: 0.7908 (pt0) REVERT: X 20 HIS cc_start: 0.7720 (t-90) cc_final: 0.7377 (t-90) REVERT: X 32 ASN cc_start: 0.8968 (t0) cc_final: 0.8672 (t0) REVERT: X 37 ARG cc_start: 0.8601 (mtm-85) cc_final: 0.8028 (mtm-85) REVERT: X 72 ARG cc_start: 0.7485 (OUTLIER) cc_final: 0.7157 (mpp80) REVERT: Y 13 GLU cc_start: 0.7734 (tt0) cc_final: 0.7180 (pt0) REVERT: Y 17 GLU cc_start: 0.8412 (tp30) cc_final: 0.7709 (tp30) REVERT: Y 20 ASN cc_start: 0.7787 (m-40) cc_final: 0.7118 (m110) REVERT: Y 27 ASN cc_start: 0.8118 (m-40) cc_final: 0.7658 (m-40) REVERT: Y 28 LEU cc_start: 0.8777 (mt) cc_final: 0.8534 (mp) REVERT: Z 6 LYS cc_start: 0.8028 (OUTLIER) cc_final: 0.7358 (tppt) REVERT: Z 37 GLU cc_start: 0.8235 (mt-10) cc_final: 0.7735 (mt-10) REVERT: a 13 THR cc_start: 0.8469 (m) cc_final: 0.8101 (m) REVERT: a 31 ASP cc_start: 0.8136 (m-30) cc_final: 0.7548 (t70) REVERT: b 36 GLU cc_start: 0.7730 (pt0) cc_final: 0.7210 (pt0) REVERT: c 10 LYS cc_start: 0.7747 (pttp) cc_final: 0.7459 (ttpp) REVERT: c 35 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7525 (mt-10) REVERT: c 37 LYS cc_start: 0.8757 (mttt) cc_final: 0.8154 (mtpm) REVERT: c 50 LYS cc_start: 0.7574 (mtmt) cc_final: 0.7045 (mptt) REVERT: d 12 ARG cc_start: 0.8404 (ttp80) cc_final: 0.8049 (ttm-80) REVERT: e 19 LYS cc_start: 0.8069 (OUTLIER) cc_final: 0.7738 (ttpt) REVERT: e 28 ASN cc_start: 0.8827 (m110) cc_final: 0.8494 (m-40) REVERT: e 30 ARG cc_start: 0.9157 (OUTLIER) cc_final: 0.8948 (tpt170) REVERT: e 49 MET cc_start: 0.8616 (mmm) cc_final: 0.8208 (mmm) REVERT: e 52 LYS cc_start: 0.8285 (ttpt) cc_final: 0.8083 (tppp) REVERT: f 30 GLU cc_start: 0.7889 (tp30) cc_final: 0.7324 (tp30) REVERT: f 36 ARG cc_start: 0.8868 (ttp80) cc_final: 0.8302 (ttt-90) REVERT: g 26 LYS cc_start: 0.8224 (OUTLIER) cc_final: 0.7854 (mttt) REVERT: g 59 LYS cc_start: 0.7717 (tttt) cc_final: 0.7353 (mmtt) REVERT: g 78 GLU cc_start: 0.7279 (tp30) cc_final: 0.6916 (pm20) REVERT: g 89 GLN cc_start: 0.6170 (mm-40) cc_final: 0.5701 (mm-40) REVERT: g 145 GLU cc_start: 0.7187 (tp30) cc_final: 0.6673 (mt-10) REVERT: g 174 LYS cc_start: 0.7487 (tppt) cc_final: 0.6931 (tttt) REVERT: h 45 LYS cc_start: 0.7653 (OUTLIER) cc_final: 0.6799 (tmmm) REVERT: h 49 LYS cc_start: 0.8014 (mttp) cc_final: 0.7631 (mmtm) REVERT: h 65 ARG cc_start: 0.7496 (mtm-85) cc_final: 0.7161 (mtp180) REVERT: h 72 ARG cc_start: 0.7360 (ttm110) cc_final: 0.7159 (ttp-110) REVERT: h 82 GLU cc_start: 0.5915 (pm20) cc_final: 0.5700 (pm20) REVERT: h 103 ILE cc_start: 0.8057 (mm) cc_final: 0.7759 (mp) REVERT: h 110 GLU cc_start: 0.7699 (mp0) cc_final: 0.7331 (mp0) REVERT: h 111 LEU cc_start: 0.8201 (OUTLIER) cc_final: 0.7925 (mm) REVERT: h 122 SER cc_start: 0.8608 (m) cc_final: 0.8329 (p) REVERT: h 135 LYS cc_start: 0.7305 (ttpp) cc_final: 0.6991 (mmmt) REVERT: h 147 LYS cc_start: 0.8141 (mmtt) cc_final: 0.7685 (mmmm) REVERT: h 169 ARG cc_start: 0.7960 (tmm160) cc_final: 0.7433 (ttp80) REVERT: h 206 GLU cc_start: 0.6963 (tp30) cc_final: 0.6694 (tp30) REVERT: i 26 ARG cc_start: 0.7225 (OUTLIER) cc_final: 0.6768 (ttt180) REVERT: i 73 ARG cc_start: 0.8191 (OUTLIER) cc_final: 0.7449 (mmm160) REVERT: i 74 ASN cc_start: 0.8323 (m110) cc_final: 0.8028 (m110) REVERT: i 132 ILE cc_start: 0.8376 (OUTLIER) cc_final: 0.8169 (mp) REVERT: i 151 LYS cc_start: 0.7999 (pttt) cc_final: 0.7564 (mmmt) REVERT: i 183 LYS cc_start: 0.7880 (mtpt) cc_final: 0.7514 (mttm) REVERT: i 187 GLU cc_start: 0.7491 (mm-30) cc_final: 0.7212 (mp0) REVERT: j 26 LYS cc_start: 0.8813 (tttt) cc_final: 0.8430 (tptt) REVERT: j 61 GLN cc_start: 0.8236 (tt0) cc_final: 0.7873 (mm-40) REVERT: j 77 ASN cc_start: 0.8376 (OUTLIER) cc_final: 0.7909 (m110) REVERT: j 82 GLN cc_start: 0.8424 (mt0) cc_final: 0.8145 (mt0) REVERT: j 138 ARG cc_start: 0.8367 (mtt-85) cc_final: 0.8075 (mtt90) REVERT: j 147 MET cc_start: 0.8866 (ttp) cc_final: 0.8495 (ppp) REVERT: j 162 GLU cc_start: 0.8316 (mt-10) cc_final: 0.7559 (mm-30) REVERT: k 35 LYS cc_start: 0.7430 (mtmt) cc_final: 0.7105 (mtmt) REVERT: k 42 TRP cc_start: 0.7351 (m-10) cc_final: 0.7078 (m-10) REVERT: k 92 THR cc_start: 0.7617 (m) cc_final: 0.7043 (p) REVERT: l 4 ARG cc_start: 0.7495 (ptp-110) cc_final: 0.7104 (ptp90) REVERT: l 5 ARG cc_start: 0.7199 (OUTLIER) cc_final: 0.6280 (tpp80) REVERT: l 23 LEU cc_start: 0.8315 (OUTLIER) cc_final: 0.7898 (tm) REVERT: l 41 SER cc_start: 0.8428 (t) cc_final: 0.8108 (m) REVERT: l 101 MET cc_start: 0.8527 (mtm) cc_final: 0.8311 (mtt) REVERT: l 110 LYS cc_start: 0.8207 (mmmt) cc_final: 0.7941 (mmpt) REVERT: l 114 LYS cc_start: 0.5905 (mmtp) cc_final: 0.5688 (mptp) REVERT: l 130 ASN cc_start: 0.7511 (p0) cc_final: 0.7163 (t0) REVERT: l 137 LYS cc_start: 0.7661 (OUTLIER) cc_final: 0.7094 (ttmt) REVERT: l 139 GLU cc_start: 0.8432 (mm-30) cc_final: 0.8203 (mm-30) REVERT: l 143 ARG cc_start: 0.7904 (mmt90) cc_final: 0.7579 (mtt90) REVERT: l 144 MET cc_start: 0.7876 (OUTLIER) cc_final: 0.7640 (mmm) REVERT: l 149 LYS cc_start: 0.8347 (ttmm) cc_final: 0.7513 (tptp) REVERT: m 27 MET cc_start: 0.8852 (ptp) cc_final: 0.8599 (ptp) REVERT: m 43 GLU cc_start: 0.7929 (mm-30) cc_final: 0.7392 (mm-30) REVERT: m 85 ILE cc_start: 0.9178 (mm) cc_final: 0.8944 (mm) REVERT: m 89 LYS cc_start: 0.7667 (OUTLIER) cc_final: 0.7454 (ptmm) REVERT: m 114 ARG cc_start: 0.7480 (ttp80) cc_final: 0.6970 (ttp80) REVERT: m 128 TYR cc_start: 0.8707 (m-10) cc_final: 0.8333 (m-10) REVERT: n 94 LEU cc_start: 0.6735 (OUTLIER) cc_final: 0.6406 (mp) REVERT: n 128 SER cc_start: 0.8540 (t) cc_final: 0.8144 (p) REVERT: o 16 ARG cc_start: 0.8060 (ttm110) cc_final: 0.7545 (mtp85) REVERT: o 31 ARG cc_start: 0.8063 (ttp-170) cc_final: 0.7644 (ptm160) REVERT: o 76 ILE cc_start: 0.7197 (mp) cc_final: 0.6789 (tp) REVERT: o 78 GLU cc_start: 0.8041 (tt0) cc_final: 0.7013 (pp20) REVERT: p 69 ARG cc_start: 0.7608 (mmt90) cc_final: 0.7328 (tpp80) REVERT: p 72 ASP cc_start: 0.7980 (OUTLIER) cc_final: 0.7612 (m-30) REVERT: p 81 ASN cc_start: 0.7209 (m-40) cc_final: 0.6480 (p0) REVERT: p 83 GLU cc_start: 0.7611 (pm20) cc_final: 0.7179 (pm20) REVERT: p 94 GLU cc_start: 0.7686 (tt0) cc_final: 0.7378 (tt0) REVERT: q 51 LYS cc_start: 0.7920 (mmtm) cc_final: 0.7616 (mptt) REVERT: q 86 ARG cc_start: 0.7979 (ptt180) cc_final: 0.7716 (ptt180) REVERT: q 123 LYS cc_start: 0.7863 (OUTLIER) cc_final: 0.7549 (mmmt) REVERT: r 29 ARG cc_start: 0.7856 (OUTLIER) cc_final: 0.7436 (mtt-85) REVERT: r 66 GLU cc_start: 0.8570 (mm-30) cc_final: 0.8201 (tp30) REVERT: r 72 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7489 (tm-30) REVERT: s 10 GLU cc_start: 0.8541 (OUTLIER) cc_final: 0.8288 (mm-30) REVERT: s 30 ILE cc_start: 0.7010 (mp) cc_final: 0.6797 (mm) REVERT: s 43 ASN cc_start: 0.7956 (m110) cc_final: 0.7607 (m110) REVERT: s 46 LEU cc_start: 0.7322 (OUTLIER) cc_final: 0.6968 (mm) REVERT: s 49 GLN cc_start: 0.7925 (mt0) cc_final: 0.7594 (mt0) REVERT: s 90 ARG cc_start: 0.8159 (mtm-85) cc_final: 0.7907 (ttm-80) REVERT: s 93 ILE cc_start: 0.9146 (mt) cc_final: 0.8919 (mt) REVERT: s 96 LEU cc_start: 0.9361 (tp) cc_final: 0.9135 (tp) REVERT: s 97 LYS cc_start: 0.8501 (ptmt) cc_final: 0.8165 (pttp) REVERT: t 26 GLU cc_start: 0.8286 (mp0) cc_final: 0.7817 (mp0) REVERT: t 37 ASN cc_start: 0.8954 (m-40) cc_final: 0.8685 (m110) REVERT: t 72 ARG cc_start: 0.7347 (ptm-80) cc_final: 0.6779 (ptt90) REVERT: t 80 GLN cc_start: 0.7409 (OUTLIER) cc_final: 0.6941 (tm-30) REVERT: t 83 GLU cc_start: 0.7856 (mt-10) cc_final: 0.7390 (pt0) REVERT: u 14 ARG cc_start: 0.8725 (mtp-110) cc_final: 0.8474 (mtt-85) REVERT: u 56 ARG cc_start: 0.8179 (mmm160) cc_final: 0.7804 (mmt-90) REVERT: u 77 GLU cc_start: 0.7404 (tm-30) cc_final: 0.7099 (tm-30) REVERT: v 6 ARG cc_start: 0.6941 (mtp-110) cc_final: 0.6736 (mtp-110) REVERT: v 15 ASP cc_start: 0.6820 (p0) cc_final: 0.6435 (p0) REVERT: v 18 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7492 (tp30) REVERT: v 21 ILE cc_start: 0.7222 (tp) cc_final: 0.6820 (tp) REVERT: v 40 ARG cc_start: 0.7865 (mmm-85) cc_final: 0.7491 (mmm-85) REVERT: v 46 VAL cc_start: 0.8775 (t) cc_final: 0.8355 (p) REVERT: v 55 ILE cc_start: 0.7969 (OUTLIER) cc_final: 0.7687 (mt) REVERT: w 26 ILE cc_start: 0.8161 (pt) cc_final: 0.7724 (mp) REVERT: x 4 SER cc_start: 0.8745 (m) cc_final: 0.8222 (t) REVERT: x 32 ARG cc_start: 0.7176 (ttp80) cc_final: 0.6778 (ttt-90) REVERT: x 43 ASN cc_start: 0.8239 (p0) cc_final: 0.7925 (p0) REVERT: x 55 ARG cc_start: 0.7787 (OUTLIER) cc_final: 0.7485 (ttm110) REVERT: x 56 GLN cc_start: 0.8284 (mt0) cc_final: 0.7997 (mt0) REVERT: x 63 THR cc_start: 0.7783 (OUTLIER) cc_final: 0.7096 (p) REVERT: x 66 MET cc_start: 0.8081 (mtt) cc_final: 0.7632 (mtp) REVERT: y 15 GLU cc_start: 0.7640 (OUTLIER) cc_final: 0.6362 (tm-30) REVERT: y 18 ARG cc_start: 0.7464 (ttp80) cc_final: 0.7125 (ttp80) REVERT: y 19 LYS cc_start: 0.8214 (mtmm) cc_final: 0.7407 (mttp) REVERT: y 28 MET cc_start: 0.8350 (ttm) cc_final: 0.8099 (ttm) REVERT: y 33 LYS cc_start: 0.8469 (mmmt) cc_final: 0.8156 (mmmm) REVERT: y 55 GLN cc_start: 0.8649 (tt0) cc_final: 0.8438 (tt0) REVERT: y 70 ASN cc_start: 0.8370 (m110) cc_final: 0.7704 (m110) REVERT: y 75 HIS cc_start: 0.8870 (m-70) cc_final: 0.8399 (m90) REVERT: y 82 GLN cc_start: 0.8292 (mm110) cc_final: 0.8076 (mm-40) REVERT: z 17 ARG cc_start: 0.7388 (ttm110) cc_final: 0.6854 (mtt180) REVERT: z 21 ARG cc_start: 0.7458 (mmt180) cc_final: 0.7099 (mmm160) REVERT: 8 438 ARG cc_start: 0.3556 (mtm-85) cc_final: 0.3335 (mtm110) REVERT: 8 606 MET cc_start: 0.8231 (ttt) cc_final: 0.7881 (ttt) REVERT: 8 608 HIS cc_start: 0.7459 (p90) cc_final: 0.7246 (p-80) REVERT: 8 624 PHE cc_start: 0.7983 (t80) cc_final: 0.7625 (t80) REVERT: 8 629 ARG cc_start: 0.6855 (ptt90) cc_final: 0.6551 (ptt90) REVERT: 8 651 ARG cc_start: 0.6324 (mtt90) cc_final: 0.5770 (mtt-85) REVERT: 8 726 LEU cc_start: 0.6868 (mt) cc_final: 0.6609 (pp) REVERT: 8 734 ASP cc_start: 0.5926 (OUTLIER) cc_final: 0.5214 (t0) REVERT: 8 739 ARG cc_start: 0.5447 (tpt170) cc_final: 0.5194 (ttp-170) outliers start: 363 outliers final: 142 residues processed: 1772 average time/residue: 2.3276 time to fit residues: 6038.5187 Evaluate side-chains 1686 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 1486 time to evaluate : 6.609 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 59 LYS Chi-restraints excluded: chain B residue 88 SER Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 194 GLU Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 242 LYS Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 108 ASP Chi-restraints excluded: chain C residue 113 SER Chi-restraints excluded: chain C residue 131 ASP Chi-restraints excluded: chain C residue 176 ASP Chi-restraints excluded: chain D residue 61 ARG Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 127 GLU Chi-restraints excluded: chain D residue 132 LYS Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain E residue 30 ARG Chi-restraints excluded: chain E residue 42 GLU Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 129 SER Chi-restraints excluded: chain E residue 130 MET Chi-restraints excluded: chain E residue 142 ASP Chi-restraints excluded: chain E residue 155 THR Chi-restraints excluded: chain E residue 163 ASP Chi-restraints excluded: chain F residue 29 LYS Chi-restraints excluded: chain F residue 133 LEU Chi-restraints excluded: chain G residue 19 VAL Chi-restraints excluded: chain G residue 35 LYS Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 11 GLN Chi-restraints excluded: chain I residue 32 VAL Chi-restraints excluded: chain J residue 43 GLU Chi-restraints excluded: chain J residue 140 LEU Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 114 LYS Chi-restraints excluded: chain K residue 116 ILE Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 56 LYS Chi-restraints excluded: chain N residue 59 SER Chi-restraints excluded: chain N residue 117 ASP Chi-restraints excluded: chain O residue 8 ILE Chi-restraints excluded: chain O residue 24 THR Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 31 THR Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 78 VAL Chi-restraints excluded: chain O residue 95 SER Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 38 LYS Chi-restraints excluded: chain P residue 40 LEU Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 83 SER Chi-restraints excluded: chain P residue 89 ARG Chi-restraints excluded: chain Q residue 19 LYS Chi-restraints excluded: chain Q residue 51 ARG Chi-restraints excluded: chain Q residue 52 GLN Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain R residue 7 SER Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 76 LYS Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 97 LEU Chi-restraints excluded: chain S residue 99 ARG Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 27 SER Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 49 VAL Chi-restraints excluded: chain U residue 62 GLU Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain U residue 81 ASP Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 82 ILE Chi-restraints excluded: chain W residue 83 GLU Chi-restraints excluded: chain X residue 42 SER Chi-restraints excluded: chain X residue 72 ARG Chi-restraints excluded: chain Z residue 6 LYS Chi-restraints excluded: chain Z residue 31 ARG Chi-restraints excluded: chain Z residue 57 VAL Chi-restraints excluded: chain a residue 32 LEU Chi-restraints excluded: chain a residue 44 PHE Chi-restraints excluded: chain b residue 9 THR Chi-restraints excluded: chain c residue 23 THR Chi-restraints excluded: chain d residue 24 THR Chi-restraints excluded: chain e residue 19 LYS Chi-restraints excluded: chain e residue 30 ARG Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain g residue 26 LYS Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 148 LEU Chi-restraints excluded: chain g residue 153 ASP Chi-restraints excluded: chain g residue 220 THR Chi-restraints excluded: chain h residue 45 LYS Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain h residue 111 LEU Chi-restraints excluded: chain h residue 165 THR Chi-restraints excluded: chain h residue 192 THR Chi-restraints excluded: chain i residue 26 ARG Chi-restraints excluded: chain i residue 73 ARG Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 132 ILE Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 173 VAL Chi-restraints excluded: chain j residue 22 SER Chi-restraints excluded: chain j residue 46 VAL Chi-restraints excluded: chain j residue 56 VAL Chi-restraints excluded: chain j residue 77 ASN Chi-restraints excluded: chain j residue 122 ASN Chi-restraints excluded: chain k residue 2 ARG Chi-restraints excluded: chain k residue 51 ILE Chi-restraints excluded: chain k residue 54 LEU Chi-restraints excluded: chain l residue 5 ARG Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 47 LEU Chi-restraints excluded: chain l residue 50 LEU Chi-restraints excluded: chain l residue 91 VAL Chi-restraints excluded: chain l residue 94 VAL Chi-restraints excluded: chain l residue 137 LYS Chi-restraints excluded: chain l residue 144 MET Chi-restraints excluded: chain m residue 2 SER Chi-restraints excluded: chain m residue 51 VAL Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 89 LYS Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 61 LEU Chi-restraints excluded: chain n residue 94 LEU Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain n residue 130 ARG Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain p residue 23 ILE Chi-restraints excluded: chain p residue 26 SER Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 35 THR Chi-restraints excluded: chain p residue 46 THR Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 72 ASP Chi-restraints excluded: chain q residue 16 VAL Chi-restraints excluded: chain q residue 52 VAL Chi-restraints excluded: chain q residue 79 VAL Chi-restraints excluded: chain q residue 123 LYS Chi-restraints excluded: chain r residue 13 LYS Chi-restraints excluded: chain r residue 16 VAL Chi-restraints excluded: chain r residue 19 LEU Chi-restraints excluded: chain r residue 29 ARG Chi-restraints excluded: chain r residue 30 SER Chi-restraints excluded: chain r residue 39 ILE Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 73 ILE Chi-restraints excluded: chain r residue 108 THR Chi-restraints excluded: chain s residue 10 GLU Chi-restraints excluded: chain s residue 46 LEU Chi-restraints excluded: chain s residue 55 SER Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain t residue 18 ASP Chi-restraints excluded: chain t residue 80 GLN Chi-restraints excluded: chain v residue 22 VAL Chi-restraints excluded: chain v residue 55 ILE Chi-restraints excluded: chain x residue 55 ARG Chi-restraints excluded: chain x residue 63 THR Chi-restraints excluded: chain y residue 3 ASN Chi-restraints excluded: chain y residue 15 GLU Chi-restraints excluded: chain 8 residue 49 HIS Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 125 ASP Chi-restraints excluded: chain 8 residue 135 VAL Chi-restraints excluded: chain 8 residue 168 GLU Chi-restraints excluded: chain 8 residue 179 THR Chi-restraints excluded: chain 8 residue 191 ILE Chi-restraints excluded: chain 8 residue 265 LYS Chi-restraints excluded: chain 8 residue 410 THR Chi-restraints excluded: chain 8 residue 432 HIS Chi-restraints excluded: chain 8 residue 452 THR Chi-restraints excluded: chain 8 residue 602 VAL Chi-restraints excluded: chain 8 residue 622 VAL Chi-restraints excluded: chain 8 residue 631 ILE Chi-restraints excluded: chain 8 residue 635 ARG Chi-restraints excluded: chain 8 residue 641 LEU Chi-restraints excluded: chain 8 residue 665 TYR Chi-restraints excluded: chain 8 residue 705 GLN Chi-restraints excluded: chain 8 residue 734 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 893 optimal weight: 5.9990 chunk 609 optimal weight: 10.0000 chunk 15 optimal weight: 2.9990 chunk 798 optimal weight: 4.9990 chunk 442 optimal weight: 6.9990 chunk 915 optimal weight: 6.9990 chunk 741 optimal weight: 5.9990 chunk 1 optimal weight: 5.9990 chunk 547 optimal weight: 7.9990 chunk 963 optimal weight: 20.0000 chunk 270 optimal weight: 7.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 21 ASN E 27 GLN ** E 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 30 ASN ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 104 ASN F 128 GLN ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 128 ASN K 9 ASN ** K 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 22 GLN ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 38 GLN Q 59 GLN Q 72 ASN R 6 GLN R 11 GLN S 31 GLN U 69 ASN ** U 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 12 ASN Y 25 GLN Y 58 ASN b 6 ASN g 120 GLN h 32 ASN h 139 GLN i 116 GLN i 196 ASN j 132 ASN k 52 ASN l 142 HIS ** l 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 67 GLN n 126 GLN o 64 GLN p 15 GLN p 38 GLN p 40 ASN q 77 HIS s 60 GLN t 20 ASN t 35 GLN t 40 GLN ** x 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 13 GLN ** y 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8229 moved from start: 0.5306 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 0.126 167250 Z= 0.645 Angle : 0.905 16.227 249538 Z= 0.461 Chirality : 0.049 0.488 31711 Planarity : 0.008 0.151 13842 Dihedral : 24.055 179.522 82082 Min Nonbonded Distance : 1.680 Molprobity Statistics. All-atom Clashscore : 15.06 Ramachandran Plot: Outliers : 0.29 % Allowed : 6.25 % Favored : 93.46 % Rotamer: Outliers : 9.39 % Allowed : 28.00 % Favored : 62.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.15 (0.10), residues: 6453 helix: 0.71 (0.10), residues: 2371 sheet: -1.63 (0.14), residues: 1086 loop : -1.61 (0.10), residues: 2996 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP 8 196 HIS 0.015 0.002 HIS 8 344 PHE 0.026 0.003 PHE k 8 TYR 0.029 0.003 TYR w 51 ARG 0.017 0.001 ARG L 18 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2025 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 503 poor density : 1522 time to evaluate : 6.542 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 97 LYS cc_start: 0.8280 (mtpp) cc_final: 0.7911 (mmpt) REVERT: B 133 ARG cc_start: 0.7771 (ptt-90) cc_final: 0.7557 (ptp90) REVERT: B 145 GLU cc_start: 0.8590 (mt-10) cc_final: 0.8130 (mt-10) REVERT: B 161 TYR cc_start: 0.8956 (p90) cc_final: 0.8555 (p90) REVERT: B 256 LYS cc_start: 0.8663 (mttp) cc_final: 0.7910 (mttt) REVERT: C 1 MET cc_start: 0.5774 (OUTLIER) cc_final: 0.5509 (tpp) REVERT: C 30 GLU cc_start: 0.8468 (mt-10) cc_final: 0.8091 (mm-30) REVERT: C 42 ASN cc_start: 0.7926 (p0) cc_final: 0.7695 (p0) REVERT: C 74 GLU cc_start: 0.7986 (tt0) cc_final: 0.7659 (mp0) REVERT: C 105 LYS cc_start: 0.8515 (mmtt) cc_final: 0.8236 (mmmt) REVERT: D 61 ARG cc_start: 0.8603 (OUTLIER) cc_final: 0.8402 (ptt180) REVERT: D 100 MET cc_start: 0.8748 (OUTLIER) cc_final: 0.8426 (mtt) REVERT: D 122 GLU cc_start: 0.7247 (pm20) cc_final: 0.6956 (pm20) REVERT: D 123 LYS cc_start: 0.7517 (OUTLIER) cc_final: 0.7306 (mmtm) REVERT: D 144 GLU cc_start: 0.7936 (tt0) cc_final: 0.7448 (mm-30) REVERT: D 150 THR cc_start: 0.7809 (OUTLIER) cc_final: 0.7347 (p) REVERT: D 175 ILE cc_start: 0.7739 (OUTLIER) cc_final: 0.7519 (pt) REVERT: D 188 MET cc_start: 0.8696 (mtt) cc_final: 0.8490 (mtm) REVERT: E 30 ARG cc_start: 0.8566 (OUTLIER) cc_final: 0.8017 (ptt90) REVERT: E 32 GLU cc_start: 0.8080 (mt-10) cc_final: 0.7832 (mm-30) REVERT: E 56 ASP cc_start: 0.7901 (t0) cc_final: 0.7453 (t0) REVERT: E 85 ILE cc_start: 0.8590 (tp) cc_final: 0.8354 (tt) REVERT: E 98 GLU cc_start: 0.7574 (mt-10) cc_final: 0.7270 (mt-10) REVERT: E 112 ARG cc_start: 0.8048 (mtp-110) cc_final: 0.7786 (ttm110) REVERT: E 144 ASP cc_start: 0.7831 (m-30) cc_final: 0.7249 (p0) REVERT: E 145 LYS cc_start: 0.6800 (mmtt) cc_final: 0.6402 (tmmm) REVERT: E 165 GLU cc_start: 0.8378 (mp0) cc_final: 0.8140 (mp0) REVERT: F 72 LEU cc_start: 0.8008 (OUTLIER) cc_final: 0.7793 (mm) REVERT: F 99 LYS cc_start: 0.8279 (OUTLIER) cc_final: 0.8046 (mmmm) REVERT: F 101 ASN cc_start: 0.7429 (p0) cc_final: 0.6942 (p0) REVERT: F 153 ARG cc_start: 0.8052 (mtp-110) cc_final: 0.7536 (mtp85) REVERT: G 6 LEU cc_start: 0.6503 (mt) cc_final: 0.6231 (mt) REVERT: G 35 LYS cc_start: 0.6813 (OUTLIER) cc_final: 0.6492 (mptt) REVERT: H 1 MET cc_start: 0.2561 (OUTLIER) cc_final: 0.2269 (tmm) REVERT: H 86 MET cc_start: 0.3066 (OUTLIER) cc_final: 0.2822 (ptm) REVERT: I 10 LEU cc_start: 0.1475 (OUTLIER) cc_final: 0.0793 (tp) REVERT: I 11 GLN cc_start: 0.2776 (OUTLIER) cc_final: 0.2059 (pp30) REVERT: I 116 MET cc_start: 0.0959 (mmt) cc_final: 0.0488 (ttt) REVERT: J 1 MET cc_start: 0.6937 (ptp) cc_final: 0.5803 (mmt) REVERT: J 14 ASP cc_start: 0.8276 (m-30) cc_final: 0.7931 (m-30) REVERT: J 43 GLU cc_start: 0.8674 (OUTLIER) cc_final: 0.8346 (mp0) REVERT: J 92 MET cc_start: 0.8999 (mmm) cc_final: 0.8604 (tpt) REVERT: J 95 ARG cc_start: 0.7839 (ttm-80) cc_final: 0.7139 (ttt-90) REVERT: J 111 LYS cc_start: 0.8925 (OUTLIER) cc_final: 0.7985 (mmtp) REVERT: K 51 LYS cc_start: 0.8037 (mttt) cc_final: 0.7495 (mmmt) REVERT: K 53 LYS cc_start: 0.8240 (mtmm) cc_final: 0.7889 (mmtm) REVERT: K 105 ARG cc_start: 0.8162 (mmt-90) cc_final: 0.7691 (mmt-90) REVERT: K 114 LYS cc_start: 0.7895 (OUTLIER) cc_final: 0.7695 (ttpt) REVERT: K 122 VAL cc_start: 0.8919 (t) cc_final: 0.8604 (t) REVERT: L 126 ARG cc_start: 0.8465 (OUTLIER) cc_final: 0.7865 (mtm110) REVERT: L 143 GLU cc_start: 0.7267 (pm20) cc_final: 0.6808 (pm20) REVERT: M 6 ARG cc_start: 0.7687 (mmm-85) cc_final: 0.7341 (mtp-110) REVERT: M 10 ARG cc_start: 0.8452 (OUTLIER) cc_final: 0.8203 (mtm110) REVERT: M 12 MET cc_start: 0.8362 (OUTLIER) cc_final: 0.7965 (mmm) REVERT: M 58 LYS cc_start: 0.8033 (OUTLIER) cc_final: 0.7423 (mtpp) REVERT: M 91 TYR cc_start: 0.9250 (p90) cc_final: 0.8987 (p90) REVERT: N 107 ASN cc_start: 0.9122 (t0) cc_final: 0.8570 (t0) REVERT: N 112 TYR cc_start: 0.8717 (m-80) cc_final: 0.8439 (m-80) REVERT: O 98 GLN cc_start: 0.8435 (mm-40) cc_final: 0.8091 (mm110) REVERT: O 116 GLN cc_start: 0.7102 (OUTLIER) cc_final: 0.6451 (pm20) REVERT: P 6 LYS cc_start: 0.7943 (tmtt) cc_final: 0.7612 (tmtm) REVERT: P 7 GLN cc_start: 0.8092 (tp40) cc_final: 0.7763 (tm-30) REVERT: P 24 ASP cc_start: 0.7934 (m-30) cc_final: 0.7628 (m-30) REVERT: P 29 LYS cc_start: 0.8661 (mmtp) cc_final: 0.8429 (mmtm) REVERT: P 63 LYS cc_start: 0.8760 (ptmt) cc_final: 0.8428 (ptmm) REVERT: P 89 ARG cc_start: 0.8041 (OUTLIER) cc_final: 0.6968 (mmp80) REVERT: P 111 LYS cc_start: 0.8073 (mmtt) cc_final: 0.7165 (ttpt) REVERT: Q 15 LYS cc_start: 0.8564 (mtpt) cc_final: 0.7949 (mmtm) REVERT: Q 47 TYR cc_start: 0.9235 (t80) cc_final: 0.8906 (t80) REVERT: Q 52 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8482 (mt0) REVERT: R 31 GLU cc_start: 0.8222 (tt0) cc_final: 0.7940 (mm-30) REVERT: R 34 GLU cc_start: 0.8147 (mt-10) cc_final: 0.7594 (mp0) REVERT: R 60 LYS cc_start: 0.7698 (mttt) cc_final: 0.7289 (mmtt) REVERT: R 62 GLU cc_start: 0.7257 (tp30) cc_final: 0.6669 (tp30) REVERT: R 76 LYS cc_start: 0.8945 (OUTLIER) cc_final: 0.8737 (mttt) REVERT: R 79 ARG cc_start: 0.8982 (OUTLIER) cc_final: 0.8581 (pmt100) REVERT: S 2 GLU cc_start: 0.7930 (mt-10) cc_final: 0.7467 (mp0) REVERT: S 6 LYS cc_start: 0.8879 (OUTLIER) cc_final: 0.8666 (mtpp) REVERT: S 22 ASP cc_start: 0.7594 (m-30) cc_final: 0.7210 (m-30) REVERT: S 59 GLU cc_start: 0.8180 (mt-10) cc_final: 0.7793 (mt-10) REVERT: T 48 GLN cc_start: 0.7868 (OUTLIER) cc_final: 0.7400 (mm-40) REVERT: T 49 LYS cc_start: 0.7710 (mmtp) cc_final: 0.7135 (mmmm) REVERT: U 6 ARG cc_start: 0.7271 (mtt180) cc_final: 0.6364 (mtt180) REVERT: U 7 ARG cc_start: 0.7850 (ptp-170) cc_final: 0.7147 (ptm-80) REVERT: U 9 ASP cc_start: 0.8249 (m-30) cc_final: 0.7326 (m-30) REVERT: U 26 LYS cc_start: 0.7905 (OUTLIER) cc_final: 0.7685 (mtpt) REVERT: U 72 ILE cc_start: 0.8807 (OUTLIER) cc_final: 0.8553 (mm) REVERT: U 81 ASP cc_start: 0.7880 (t0) cc_final: 0.7095 (t0) REVERT: U 98 SER cc_start: 0.8621 (t) cc_final: 0.8061 (p) REVERT: V 2 PHE cc_start: 0.7764 (m-80) cc_final: 0.7078 (m-80) REVERT: V 7 GLU cc_start: 0.7792 (mp0) cc_final: 0.7555 (mp0) REVERT: V 11 GLU cc_start: 0.7621 (tp30) cc_final: 0.7380 (pt0) REVERT: V 24 ASN cc_start: 0.8922 (m-40) cc_final: 0.8295 (t0) REVERT: V 69 GLU cc_start: 0.7667 (mt-10) cc_final: 0.7194 (pm20) REVERT: V 73 LYS cc_start: 0.8435 (mttt) cc_final: 0.7921 (mtpp) REVERT: V 76 ASP cc_start: 0.8688 (t70) cc_final: 0.8153 (m-30) REVERT: V 90 ASP cc_start: 0.8326 (m-30) cc_final: 0.7874 (m-30) REVERT: W 56 ASP cc_start: 0.8458 (p0) cc_final: 0.7887 (p0) REVERT: W 62 LYS cc_start: 0.8983 (OUTLIER) cc_final: 0.8700 (mtmm) REVERT: W 78 LYS cc_start: 0.8690 (mptt) cc_final: 0.8010 (mmtt) REVERT: X 20 HIS cc_start: 0.8005 (t-90) cc_final: 0.7735 (t70) REVERT: X 32 ASN cc_start: 0.9097 (t0) cc_final: 0.8728 (t0) REVERT: X 61 LYS cc_start: 0.8184 (OUTLIER) cc_final: 0.7903 (ttpt) REVERT: Y 13 GLU cc_start: 0.7794 (tt0) cc_final: 0.7426 (tt0) REVERT: Y 17 GLU cc_start: 0.8499 (tp30) cc_final: 0.8010 (tp30) REVERT: Y 20 ASN cc_start: 0.7683 (m-40) cc_final: 0.7063 (m110) REVERT: Y 27 ASN cc_start: 0.8114 (m-40) cc_final: 0.7790 (m-40) REVERT: Y 49 ASP cc_start: 0.8169 (m-30) cc_final: 0.7878 (m-30) REVERT: Z 21 LYS cc_start: 0.8740 (OUTLIER) cc_final: 0.8428 (mttp) REVERT: Z 31 ARG cc_start: 0.8611 (OUTLIER) cc_final: 0.8118 (ptp-110) REVERT: a 11 GLU cc_start: 0.8561 (tt0) cc_final: 0.7571 (mp0) REVERT: a 13 THR cc_start: 0.8455 (m) cc_final: 0.8181 (m) REVERT: a 31 ASP cc_start: 0.8346 (m-30) cc_final: 0.7737 (t70) REVERT: b 36 GLU cc_start: 0.7687 (pt0) cc_final: 0.7223 (pt0) REVERT: c 37 LYS cc_start: 0.8780 (mtmt) cc_final: 0.8157 (mtpm) REVERT: c 50 LYS cc_start: 0.7695 (mtmt) cc_final: 0.7135 (mptt) REVERT: d 12 ARG cc_start: 0.8268 (ttp80) cc_final: 0.7941 (ttm-80) REVERT: e 19 LYS cc_start: 0.8166 (OUTLIER) cc_final: 0.7922 (ttpt) REVERT: e 28 ASN cc_start: 0.8932 (m110) cc_final: 0.8583 (m-40) REVERT: e 52 LYS cc_start: 0.8414 (ttpt) cc_final: 0.8168 (tppp) REVERT: f 12 ARG cc_start: 0.8168 (OUTLIER) cc_final: 0.7773 (ptp-110) REVERT: f 30 GLU cc_start: 0.8126 (tp30) cc_final: 0.7435 (tp30) REVERT: g 26 LYS cc_start: 0.7734 (OUTLIER) cc_final: 0.7334 (mttt) REVERT: g 59 LYS cc_start: 0.7755 (tttt) cc_final: 0.7363 (mmtt) REVERT: g 78 GLU cc_start: 0.7500 (tp30) cc_final: 0.7141 (pm20) REVERT: g 89 GLN cc_start: 0.5887 (mm-40) cc_final: 0.5383 (mm-40) REVERT: g 145 GLU cc_start: 0.7140 (tp30) cc_final: 0.6924 (tp30) REVERT: g 167 ASP cc_start: 0.7175 (OUTLIER) cc_final: 0.6914 (p0) REVERT: g 174 LYS cc_start: 0.7576 (tppt) cc_final: 0.6865 (tttt) REVERT: g 200 ILE cc_start: 0.8497 (mt) cc_final: 0.8174 (mm) REVERT: h 26 THR cc_start: 0.8214 (OUTLIER) cc_final: 0.7869 (p) REVERT: h 42 TYR cc_start: 0.8462 (t80) cc_final: 0.7738 (t80) REVERT: h 45 LYS cc_start: 0.8121 (OUTLIER) cc_final: 0.7320 (tmmm) REVERT: h 49 LYS cc_start: 0.8174 (mttp) cc_final: 0.7635 (mmmt) REVERT: h 110 GLU cc_start: 0.7889 (mp0) cc_final: 0.7601 (mp0) REVERT: h 111 LEU cc_start: 0.7983 (OUTLIER) cc_final: 0.7662 (mm) REVERT: h 123 GLN cc_start: 0.8046 (mt0) cc_final: 0.7579 (mp10) REVERT: h 131 ARG cc_start: 0.7864 (ttm-80) cc_final: 0.7525 (mtt90) REVERT: h 135 LYS cc_start: 0.7239 (ttpp) cc_final: 0.7035 (mmmt) REVERT: h 147 LYS cc_start: 0.8161 (mmtt) cc_final: 0.7873 (tppp) REVERT: h 162 ILE cc_start: 0.8394 (OUTLIER) cc_final: 0.8168 (mp) REVERT: h 169 ARG cc_start: 0.7927 (ttm110) cc_final: 0.7359 (ttp80) REVERT: i 26 ARG cc_start: 0.7222 (OUTLIER) cc_final: 0.6774 (ttt180) REVERT: i 73 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.7612 (mmm160) REVERT: i 74 ASN cc_start: 0.8407 (m110) cc_final: 0.8124 (m110) REVERT: i 151 LYS cc_start: 0.8034 (pttt) cc_final: 0.7583 (mmmt) REVERT: i 183 LYS cc_start: 0.8065 (mtpt) cc_final: 0.7841 (mmmt) REVERT: i 187 GLU cc_start: 0.7423 (mm-30) cc_final: 0.6937 (mp0) REVERT: i 196 ASN cc_start: 0.7186 (m-40) cc_final: 0.6892 (m-40) REVERT: j 19 ASN cc_start: 0.8520 (m-40) cc_final: 0.7796 (p0) REVERT: j 26 LYS cc_start: 0.8843 (tttt) cc_final: 0.8484 (tttp) REVERT: j 61 GLN cc_start: 0.8307 (tt0) cc_final: 0.8026 (mm-40) REVERT: j 77 ASN cc_start: 0.8494 (OUTLIER) cc_final: 0.8024 (m110) REVERT: j 82 GLN cc_start: 0.8432 (mt0) cc_final: 0.8096 (mt0) REVERT: j 147 MET cc_start: 0.8891 (ttp) cc_final: 0.8489 (ppp) REVERT: j 149 SER cc_start: 0.7632 (p) cc_final: 0.7189 (p) REVERT: j 162 GLU cc_start: 0.8396 (mt-10) cc_final: 0.7757 (mm-30) REVERT: k 35 LYS cc_start: 0.7391 (mtmt) cc_final: 0.6946 (mtmt) REVERT: k 42 TRP cc_start: 0.7322 (m-10) cc_final: 0.7074 (m-10) REVERT: k 92 THR cc_start: 0.8050 (m) cc_final: 0.7450 (p) REVERT: l 4 ARG cc_start: 0.7775 (ptp-110) cc_final: 0.7275 (ptm-80) REVERT: l 5 ARG cc_start: 0.7382 (OUTLIER) cc_final: 0.6391 (tpp80) REVERT: l 20 SER cc_start: 0.5880 (t) cc_final: 0.5605 (t) REVERT: l 23 LEU cc_start: 0.8382 (OUTLIER) cc_final: 0.8002 (tm) REVERT: l 41 SER cc_start: 0.8404 (t) cc_final: 0.8098 (m) REVERT: l 101 MET cc_start: 0.8631 (mtm) cc_final: 0.8428 (mtt) REVERT: l 110 LYS cc_start: 0.8217 (mmmt) cc_final: 0.7939 (mmpt) REVERT: l 130 ASN cc_start: 0.7294 (p0) cc_final: 0.7091 (p0) REVERT: l 140 ASP cc_start: 0.7135 (m-30) cc_final: 0.6645 (m-30) REVERT: l 143 ARG cc_start: 0.7839 (mmt90) cc_final: 0.7556 (mtt90) REVERT: l 149 LYS cc_start: 0.8480 (ttmm) cc_final: 0.7649 (tmtt) REVERT: m 43 GLU cc_start: 0.8318 (mm-30) cc_final: 0.8012 (mm-30) REVERT: m 89 LYS cc_start: 0.7689 (OUTLIER) cc_final: 0.7199 (tptt) REVERT: m 114 ARG cc_start: 0.7296 (ttp80) cc_final: 0.6594 (mmm-85) REVERT: m 128 TYR cc_start: 0.8710 (m-10) cc_final: 0.8415 (m-10) REVERT: n 21 ILE cc_start: 0.7766 (mm) cc_final: 0.7300 (tp) REVERT: n 94 LEU cc_start: 0.6979 (OUTLIER) cc_final: 0.6777 (mp) REVERT: n 128 SER cc_start: 0.8478 (t) cc_final: 0.8204 (p) REVERT: o 16 ARG cc_start: 0.8075 (ttm110) cc_final: 0.7691 (mtp85) REVERT: o 31 ARG cc_start: 0.7975 (ttp-170) cc_final: 0.7533 (ptm160) REVERT: o 62 ARG cc_start: 0.8676 (OUTLIER) cc_final: 0.8439 (tpp80) REVERT: o 78 GLU cc_start: 0.7948 (tt0) cc_final: 0.7050 (pp20) REVERT: p 56 ARG cc_start: 0.7864 (mtm110) cc_final: 0.7160 (mtp85) REVERT: p 68 GLU cc_start: 0.8433 (mt-10) cc_final: 0.8080 (mt-10) REVERT: p 72 ASP cc_start: 0.8100 (OUTLIER) cc_final: 0.7638 (m-30) REVERT: p 81 ASN cc_start: 0.6898 (OUTLIER) cc_final: 0.6291 (p0) REVERT: p 83 GLU cc_start: 0.7611 (pm20) cc_final: 0.7333 (pm20) REVERT: q 86 ARG cc_start: 0.7894 (ptt180) cc_final: 0.7645 (ptt180) REVERT: q 112 GLN cc_start: 0.7882 (mt0) cc_final: 0.7660 (mt0) REVERT: q 121 ARG cc_start: 0.7263 (OUTLIER) cc_final: 0.6816 (ttt-90) REVERT: q 123 LYS cc_start: 0.7838 (OUTLIER) cc_final: 0.7427 (mmmt) REVERT: r 27 LYS cc_start: 0.8272 (mmpt) cc_final: 0.8034 (tppp) REVERT: r 56 LEU cc_start: 0.7970 (OUTLIER) cc_final: 0.7631 (mt) REVERT: r 66 GLU cc_start: 0.8528 (OUTLIER) cc_final: 0.8024 (tp30) REVERT: r 72 GLU cc_start: 0.7908 (OUTLIER) cc_final: 0.7550 (tm-30) REVERT: s 10 GLU cc_start: 0.8624 (OUTLIER) cc_final: 0.8263 (mm-30) REVERT: s 30 ILE cc_start: 0.7032 (mp) cc_final: 0.6823 (mm) REVERT: s 43 ASN cc_start: 0.8028 (m110) cc_final: 0.7705 (m110) REVERT: s 46 LEU cc_start: 0.7624 (mm) cc_final: 0.7329 (mm) REVERT: s 49 GLN cc_start: 0.8028 (mt0) cc_final: 0.7750 (mt0) REVERT: s 90 ARG cc_start: 0.8212 (mtm-85) cc_final: 0.7985 (mtm-85) REVERT: s 93 ILE cc_start: 0.9158 (mt) cc_final: 0.8871 (mt) REVERT: s 97 LYS cc_start: 0.8592 (ptmt) cc_final: 0.8172 (pttp) REVERT: t 17 ARG cc_start: 0.6589 (mpp80) cc_final: 0.6161 (mtm180) REVERT: t 26 GLU cc_start: 0.8210 (mp0) cc_final: 0.7777 (mp0) REVERT: t 37 ASN cc_start: 0.9012 (m-40) cc_final: 0.8800 (m110) REVERT: t 56 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8567 (tp) REVERT: t 68 ASP cc_start: 0.8380 (m-30) cc_final: 0.8094 (m-30) REVERT: t 72 ARG cc_start: 0.7793 (ptm-80) cc_final: 0.7200 (ptt90) REVERT: t 80 GLN cc_start: 0.7230 (tm-30) cc_final: 0.6974 (tm-30) REVERT: t 83 GLU cc_start: 0.7891 (mt-10) cc_final: 0.7443 (pt0) REVERT: t 88 ARG cc_start: 0.8192 (ttp80) cc_final: 0.7879 (ttp-110) REVERT: u 25 ARG cc_start: 0.8086 (OUTLIER) cc_final: 0.7161 (mtm110) REVERT: u 56 ARG cc_start: 0.8143 (mmm160) cc_final: 0.7761 (mmt-90) REVERT: u 75 ILE cc_start: 0.8010 (mm) cc_final: 0.7809 (mt) REVERT: u 77 GLU cc_start: 0.7524 (tm-30) cc_final: 0.7231 (tm-30) REVERT: u 79 ASN cc_start: 0.6124 (m-40) cc_final: 0.5673 (m110) REVERT: v 6 ARG cc_start: 0.7084 (mtp-110) cc_final: 0.6718 (mtp-110) REVERT: v 18 GLU cc_start: 0.8126 (mt-10) cc_final: 0.7835 (tp30) REVERT: v 38 ILE cc_start: 0.8803 (OUTLIER) cc_final: 0.8555 (pt) REVERT: v 40 ARG cc_start: 0.7778 (mmm-85) cc_final: 0.7488 (mmm-85) REVERT: v 55 ILE cc_start: 0.8448 (OUTLIER) cc_final: 0.8000 (mp) REVERT: w 26 ILE cc_start: 0.8065 (pt) cc_final: 0.7607 (mp) REVERT: w 32 TYR cc_start: 0.8985 (m-80) cc_final: 0.8640 (m-80) REVERT: x 4 SER cc_start: 0.8715 (m) cc_final: 0.8318 (t) REVERT: x 21 LYS cc_start: 0.7710 (OUTLIER) cc_final: 0.7234 (mmtt) REVERT: x 32 ARG cc_start: 0.7379 (OUTLIER) cc_final: 0.6653 (ttt180) REVERT: x 43 ASN cc_start: 0.8405 (p0) cc_final: 0.8120 (p0) REVERT: x 56 GLN cc_start: 0.8329 (mt0) cc_final: 0.8127 (mt0) REVERT: x 63 THR cc_start: 0.7619 (OUTLIER) cc_final: 0.7109 (p) REVERT: x 66 MET cc_start: 0.8154 (mtt) cc_final: 0.7859 (mtt) REVERT: y 15 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.6918 (tm-30) REVERT: y 28 MET cc_start: 0.8436 (OUTLIER) cc_final: 0.7458 (ttp) REVERT: y 33 LYS cc_start: 0.8620 (mmmt) cc_final: 0.8279 (tptm) REVERT: y 55 GLN cc_start: 0.8480 (tt0) cc_final: 0.8064 (tt0) REVERT: y 60 ARG cc_start: 0.8534 (ttp80) cc_final: 0.8232 (ttm110) REVERT: y 70 ASN cc_start: 0.8584 (m110) cc_final: 0.7865 (m110) REVERT: z 17 ARG cc_start: 0.7619 (ttm110) cc_final: 0.7256 (mtt180) REVERT: z 39 GLU cc_start: 0.7767 (OUTLIER) cc_final: 0.7511 (tt0) REVERT: z 40 LYS cc_start: 0.8385 (mtpt) cc_final: 0.8109 (ttmt) REVERT: 8 434 ASP cc_start: 0.5230 (OUTLIER) cc_final: 0.4992 (p0) REVERT: 8 473 ARG cc_start: 0.6677 (mtt90) cc_final: 0.6380 (mmt180) REVERT: 8 606 MET cc_start: 0.8346 (ttt) cc_final: 0.7948 (ttt) REVERT: 8 608 HIS cc_start: 0.7153 (p90) cc_final: 0.6794 (p90) REVERT: 8 624 PHE cc_start: 0.8009 (t80) cc_final: 0.7629 (t80) REVERT: 8 707 LEU cc_start: 0.3502 (mt) cc_final: 0.3058 (tp) REVERT: 8 726 LEU cc_start: 0.7051 (mt) cc_final: 0.6840 (tm) REVERT: 8 739 ARG cc_start: 0.5083 (OUTLIER) cc_final: 0.4793 (ttp-170) REVERT: 5 101 MET cc_start: 0.6058 (tmt) cc_final: 0.5780 (tmt) outliers start: 503 outliers final: 270 residues processed: 1800 average time/residue: 2.1592 time to fit residues: 5654.9716 Evaluate side-chains 1802 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 340 poor density : 1462 time to evaluate : 6.450 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 59 LYS Chi-restraints excluded: chain B residue 88 SER Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 124 ILE Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 182 ARG Chi-restraints excluded: chain B residue 185 GLU Chi-restraints excluded: chain B residue 194 GLU Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 242 LYS Chi-restraints excluded: chain C residue 1 MET Chi-restraints excluded: chain C residue 9 VAL Chi-restraints excluded: chain C residue 11 MET Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 79 LEU Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 89 GLU Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 108 ASP Chi-restraints excluded: chain C residue 113 SER Chi-restraints excluded: chain C residue 131 ASP Chi-restraints excluded: chain C residue 137 SER Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 176 ASP Chi-restraints excluded: chain C residue 180 VAL Chi-restraints excluded: chain C residue 197 THR Chi-restraints excluded: chain D residue 7 ASP Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 22 ASP Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 61 ARG Chi-restraints excluded: chain D residue 72 SER Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 100 MET Chi-restraints excluded: chain D residue 123 LYS Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 159 LEU Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 175 ILE Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 25 VAL Chi-restraints excluded: chain E residue 30 ARG Chi-restraints excluded: chain E residue 42 GLU Chi-restraints excluded: chain E residue 61 SER Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 111 ILE Chi-restraints excluded: chain E residue 129 SER Chi-restraints excluded: chain E residue 155 THR Chi-restraints excluded: chain E residue 159 THR Chi-restraints excluded: chain F residue 36 THR Chi-restraints excluded: chain F residue 72 LEU Chi-restraints excluded: chain F residue 99 LYS Chi-restraints excluded: chain F residue 133 LEU Chi-restraints excluded: chain F residue 169 VAL Chi-restraints excluded: chain G residue 35 LYS Chi-restraints excluded: chain G residue 72 ILE Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 34 THR Chi-restraints excluded: chain H residue 86 MET Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 11 GLN Chi-restraints excluded: chain I residue 32 VAL Chi-restraints excluded: chain I residue 95 ASP Chi-restraints excluded: chain J residue 43 GLU Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 111 LYS Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain K residue 3 GLN Chi-restraints excluded: chain K residue 49 ARG Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 80 ASP Chi-restraints excluded: chain K residue 113 MET Chi-restraints excluded: chain K residue 114 LYS Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain L residue 3 LEU Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 105 ILE Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 126 ARG Chi-restraints excluded: chain M residue 10 ARG Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 24 THR Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 58 LYS Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain M residue 136 MET Chi-restraints excluded: chain N residue 33 ILE Chi-restraints excluded: chain N residue 56 LYS Chi-restraints excluded: chain N residue 116 VAL Chi-restraints excluded: chain O residue 8 ILE Chi-restraints excluded: chain O residue 24 THR Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 31 THR Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 47 VAL Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 60 GLU Chi-restraints excluded: chain O residue 78 VAL Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain O residue 116 GLN Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 12 GLN Chi-restraints excluded: chain P residue 40 LEU Chi-restraints excluded: chain P residue 66 ASN Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 83 SER Chi-restraints excluded: chain P residue 89 ARG Chi-restraints excluded: chain P residue 97 LEU Chi-restraints excluded: chain P residue 115 ASN Chi-restraints excluded: chain Q residue 51 ARG Chi-restraints excluded: chain Q residue 52 GLN Chi-restraints excluded: chain Q residue 87 SER Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain R residue 7 SER Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 47 VAL Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 76 LYS Chi-restraints excluded: chain R residue 79 ARG Chi-restraints excluded: chain R residue 97 LYS Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 6 LYS Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 39 THR Chi-restraints excluded: chain S residue 85 ILE Chi-restraints excluded: chain S residue 96 ILE Chi-restraints excluded: chain S residue 97 LEU Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 17 SER Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 78 SER Chi-restraints excluded: chain U residue 12 ILE Chi-restraints excluded: chain U residue 26 LYS Chi-restraints excluded: chain U residue 62 GLU Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain U residue 72 ILE Chi-restraints excluded: chain U residue 103 ILE Chi-restraints excluded: chain V residue 17 SER Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 58 SER Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 11 ARG Chi-restraints excluded: chain W residue 16 SER Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 82 ILE Chi-restraints excluded: chain X residue 25 THR Chi-restraints excluded: chain X residue 33 LEU Chi-restraints excluded: chain X residue 40 VAL Chi-restraints excluded: chain X residue 42 SER Chi-restraints excluded: chain X residue 61 LYS Chi-restraints excluded: chain X residue 72 ARG Chi-restraints excluded: chain Y residue 34 SER Chi-restraints excluded: chain Y residue 57 LEU Chi-restraints excluded: chain Z residue 6 LYS Chi-restraints excluded: chain Z residue 17 LEU Chi-restraints excluded: chain Z residue 21 LYS Chi-restraints excluded: chain Z residue 31 ARG Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 56 LYS Chi-restraints excluded: chain Z residue 57 VAL Chi-restraints excluded: chain a residue 32 LEU Chi-restraints excluded: chain a residue 44 PHE Chi-restraints excluded: chain c residue 14 SER Chi-restraints excluded: chain c residue 23 THR Chi-restraints excluded: chain d residue 24 THR Chi-restraints excluded: chain e residue 19 LYS Chi-restraints excluded: chain e residue 30 ARG Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 6 SER Chi-restraints excluded: chain f residue 12 ARG Chi-restraints excluded: chain g residue 26 LYS Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 148 LEU Chi-restraints excluded: chain g residue 153 ASP Chi-restraints excluded: chain g residue 167 ASP Chi-restraints excluded: chain g residue 190 ASN Chi-restraints excluded: chain g residue 197 ASP Chi-restraints excluded: chain g residue 199 VAL Chi-restraints excluded: chain g residue 220 THR Chi-restraints excluded: chain g residue 222 ARG Chi-restraints excluded: chain h residue 26 THR Chi-restraints excluded: chain h residue 45 LYS Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain h residue 75 ILE Chi-restraints excluded: chain h residue 111 LEU Chi-restraints excluded: chain h residue 154 SER Chi-restraints excluded: chain h residue 162 ILE Chi-restraints excluded: chain h residue 165 THR Chi-restraints excluded: chain h residue 192 THR Chi-restraints excluded: chain i residue 26 ARG Chi-restraints excluded: chain i residue 40 GLN Chi-restraints excluded: chain i residue 73 ARG Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 140 ASN Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 155 VAL Chi-restraints excluded: chain i residue 181 THR Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain j residue 22 SER Chi-restraints excluded: chain j residue 46 VAL Chi-restraints excluded: chain j residue 56 VAL Chi-restraints excluded: chain j residue 72 ILE Chi-restraints excluded: chain j residue 77 ASN Chi-restraints excluded: chain j residue 94 VAL Chi-restraints excluded: chain j residue 120 VAL Chi-restraints excluded: chain j residue 122 ASN Chi-restraints excluded: chain j residue 124 LEU Chi-restraints excluded: chain k residue 2 ARG Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 51 ILE Chi-restraints excluded: chain k residue 54 LEU Chi-restraints excluded: chain k residue 89 VAL Chi-restraints excluded: chain l residue 5 ARG Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 47 LEU Chi-restraints excluded: chain l residue 50 LEU Chi-restraints excluded: chain l residue 91 VAL Chi-restraints excluded: chain l residue 94 VAL Chi-restraints excluded: chain l residue 115 SER Chi-restraints excluded: chain m residue 12 THR Chi-restraints excluded: chain m residue 51 VAL Chi-restraints excluded: chain m residue 77 ARG Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 89 LYS Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 61 LEU Chi-restraints excluded: chain n residue 65 ILE Chi-restraints excluded: chain n residue 94 LEU Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain n residue 111 VAL Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 11 LYS Chi-restraints excluded: chain o residue 50 THR Chi-restraints excluded: chain o residue 52 LEU Chi-restraints excluded: chain o residue 62 ARG Chi-restraints excluded: chain o residue 71 LEU Chi-restraints excluded: chain o residue 73 LEU Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain p residue 23 ILE Chi-restraints excluded: chain p residue 26 SER Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 35 THR Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 72 ASP Chi-restraints excluded: chain p residue 81 ASN Chi-restraints excluded: chain p residue 82 LEU Chi-restraints excluded: chain q residue 16 VAL Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 52 VAL Chi-restraints excluded: chain q residue 79 VAL Chi-restraints excluded: chain q residue 115 SER Chi-restraints excluded: chain q residue 121 ARG Chi-restraints excluded: chain q residue 123 LYS Chi-restraints excluded: chain r residue 13 LYS Chi-restraints excluded: chain r residue 16 VAL Chi-restraints excluded: chain r residue 19 LEU Chi-restraints excluded: chain r residue 25 VAL Chi-restraints excluded: chain r residue 30 SER Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 66 GLU Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 73 ILE Chi-restraints excluded: chain r residue 74 SER Chi-restraints excluded: chain r residue 108 THR Chi-restraints excluded: chain s residue 10 GLU Chi-restraints excluded: chain s residue 55 SER Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain s residue 100 SER Chi-restraints excluded: chain t residue 18 ASP Chi-restraints excluded: chain t residue 24 SER Chi-restraints excluded: chain t residue 56 LEU Chi-restraints excluded: chain u residue 20 VAL Chi-restraints excluded: chain u residue 25 ARG Chi-restraints excluded: chain u residue 78 VAL Chi-restraints excluded: chain v residue 22 VAL Chi-restraints excluded: chain v residue 38 ILE Chi-restraints excluded: chain v residue 55 ILE Chi-restraints excluded: chain v residue 65 ARG Chi-restraints excluded: chain v residue 67 LEU Chi-restraints excluded: chain w residue 18 VAL Chi-restraints excluded: chain w residue 28 THR Chi-restraints excluded: chain x residue 21 LYS Chi-restraints excluded: chain x residue 32 ARG Chi-restraints excluded: chain x residue 38 SER Chi-restraints excluded: chain x residue 55 ARG Chi-restraints excluded: chain x residue 58 VAL Chi-restraints excluded: chain x residue 63 THR Chi-restraints excluded: chain x residue 79 THR Chi-restraints excluded: chain y residue 3 ASN Chi-restraints excluded: chain y residue 15 GLU Chi-restraints excluded: chain y residue 23 SER Chi-restraints excluded: chain y residue 28 MET Chi-restraints excluded: chain y residue 80 THR Chi-restraints excluded: chain y residue 86 LEU Chi-restraints excluded: chain z residue 16 LEU Chi-restraints excluded: chain z residue 39 GLU Chi-restraints excluded: chain z residue 42 THR Chi-restraints excluded: chain 8 residue 49 HIS Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 168 GLU Chi-restraints excluded: chain 8 residue 191 ILE Chi-restraints excluded: chain 8 residue 265 LYS Chi-restraints excluded: chain 8 residue 410 THR Chi-restraints excluded: chain 8 residue 434 ASP Chi-restraints excluded: chain 8 residue 448 ILE Chi-restraints excluded: chain 8 residue 452 THR Chi-restraints excluded: chain 8 residue 457 MET Chi-restraints excluded: chain 8 residue 461 ILE Chi-restraints excluded: chain 8 residue 467 LYS Chi-restraints excluded: chain 8 residue 602 VAL Chi-restraints excluded: chain 8 residue 622 VAL Chi-restraints excluded: chain 8 residue 626 THR Chi-restraints excluded: chain 8 residue 635 ARG Chi-restraints excluded: chain 8 residue 641 LEU Chi-restraints excluded: chain 8 residue 653 VAL Chi-restraints excluded: chain 8 residue 656 VAL Chi-restraints excluded: chain 8 residue 665 TYR Chi-restraints excluded: chain 8 residue 681 ARG Chi-restraints excluded: chain 8 residue 685 THR Chi-restraints excluded: chain 8 residue 705 GLN Chi-restraints excluded: chain 8 residue 716 ILE Chi-restraints excluded: chain 8 residue 734 ASP Chi-restraints excluded: chain 8 residue 739 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 360 optimal weight: 0.0040 chunk 966 optimal weight: 20.0000 chunk 212 optimal weight: 0.8980 chunk 629 optimal weight: 0.5980 chunk 264 optimal weight: 2.9990 chunk 1073 optimal weight: 10.0000 chunk 891 optimal weight: 2.9990 chunk 497 optimal weight: 1.9990 chunk 89 optimal weight: 0.9990 chunk 355 optimal weight: 0.7980 chunk 563 optimal weight: 0.7980 overall best weight: 0.6192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 143 ASN D 115 GLN E 21 ASN E 127 ASN ** E 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 30 ASN ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 128 ASN K 5 GLN K 88 ASN O 38 GLN Q 59 GLN Q 72 ASN R 6 GLN ** U 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 12 ASN Y 25 GLN a 20 ASN b 6 ASN h 32 ASN h 190 HIS i 116 GLN j 73 ASN ** j 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 97 GLN k 52 ASN l 142 HIS ** l 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 67 GLN n 126 GLN p 15 GLN p 40 ASN q 5 ASN ** q 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 60 GLN t 20 ASN t 28 GLN ** x 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 430 HIS 8 432 HIS ** 8 460 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 466 GLN ** 8 604 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 705 GLN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8067 moved from start: 0.5465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.095 167250 Z= 0.165 Angle : 0.656 15.072 249538 Z= 0.350 Chirality : 0.035 0.434 31711 Planarity : 0.006 0.124 13842 Dihedral : 24.007 179.995 82078 Min Nonbonded Distance : 1.859 Molprobity Statistics. All-atom Clashscore : 14.69 Ramachandran Plot: Outliers : 0.25 % Allowed : 4.66 % Favored : 95.09 % Rotamer: Outliers : 5.88 % Allowed : 32.01 % Favored : 62.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.62 (0.10), residues: 6453 helix: 1.32 (0.11), residues: 2344 sheet: -1.52 (0.14), residues: 1159 loop : -1.36 (0.11), residues: 2950 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP 8 196 HIS 0.008 0.001 HIS 8 344 PHE 0.033 0.001 PHE h 130 TYR 0.025 0.002 TYR G 25 ARG 0.014 0.001 ARG w 12 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1852 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 315 poor density : 1537 time to evaluate : 6.696 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 23 GLU cc_start: 0.7554 (mp0) cc_final: 0.7117 (mp0) REVERT: B 97 LYS cc_start: 0.8019 (mtpp) cc_final: 0.7647 (mmpt) REVERT: B 125 LYS cc_start: 0.8443 (ptpp) cc_final: 0.7686 (ptmm) REVERT: B 133 ARG cc_start: 0.7776 (ptt-90) cc_final: 0.7529 (ptp90) REVERT: B 145 GLU cc_start: 0.8544 (mt-10) cc_final: 0.8177 (mt-10) REVERT: B 146 MET cc_start: 0.8020 (mtt) cc_final: 0.7713 (mtt) REVERT: B 161 TYR cc_start: 0.8347 (p90) cc_final: 0.7681 (p90) REVERT: B 171 TYR cc_start: 0.8730 (m-80) cc_final: 0.8025 (m-80) REVERT: B 181 MET cc_start: 0.7754 (mmm) cc_final: 0.7515 (tpp) REVERT: B 256 LYS cc_start: 0.8549 (mttp) cc_final: 0.7929 (mttt) REVERT: C 11 MET cc_start: 0.8408 (OUTLIER) cc_final: 0.8153 (ttm) REVERT: C 30 GLU cc_start: 0.8322 (mt-10) cc_final: 0.7966 (mm-30) REVERT: C 42 ASN cc_start: 0.7731 (p0) cc_final: 0.7496 (p0) REVERT: C 74 GLU cc_start: 0.7835 (tt0) cc_final: 0.7625 (mp0) REVERT: C 105 LYS cc_start: 0.8483 (mmtt) cc_final: 0.8227 (mmmt) REVERT: C 167 ASN cc_start: 0.9055 (t0) cc_final: 0.8813 (t0) REVERT: C 183 GLU cc_start: 0.7683 (pt0) cc_final: 0.7422 (pt0) REVERT: D 51 GLU cc_start: 0.8403 (mt-10) cc_final: 0.8159 (mp0) REVERT: D 61 ARG cc_start: 0.8503 (OUTLIER) cc_final: 0.8207 (ptt180) REVERT: D 100 MET cc_start: 0.8627 (OUTLIER) cc_final: 0.8376 (mtt) REVERT: D 111 GLU cc_start: 0.7682 (tm-30) cc_final: 0.7162 (tm-30) REVERT: D 115 GLN cc_start: 0.7240 (mt0) cc_final: 0.6880 (mt0) REVERT: D 122 GLU cc_start: 0.7252 (pm20) cc_final: 0.6916 (pm20) REVERT: D 144 GLU cc_start: 0.7378 (tt0) cc_final: 0.7008 (mm-30) REVERT: D 150 THR cc_start: 0.7824 (OUTLIER) cc_final: 0.7382 (p) REVERT: D 188 MET cc_start: 0.8709 (mtt) cc_final: 0.8300 (mtm) REVERT: D 197 GLU cc_start: 0.7281 (tt0) cc_final: 0.6990 (mt-10) REVERT: E 7 TYR cc_start: 0.7236 (t80) cc_final: 0.6896 (t80) REVERT: E 30 ARG cc_start: 0.8429 (OUTLIER) cc_final: 0.7939 (ptt90) REVERT: E 32 GLU cc_start: 0.8143 (mt-10) cc_final: 0.7931 (mm-30) REVERT: E 42 GLU cc_start: 0.7485 (OUTLIER) cc_final: 0.7211 (tp30) REVERT: E 56 ASP cc_start: 0.7877 (t0) cc_final: 0.7522 (t0) REVERT: E 72 LYS cc_start: 0.7722 (pttt) cc_final: 0.7490 (ptpp) REVERT: E 85 ILE cc_start: 0.8420 (tp) cc_final: 0.8206 (tt) REVERT: E 98 GLU cc_start: 0.7655 (mt-10) cc_final: 0.7307 (mt-10) REVERT: E 112 ARG cc_start: 0.7959 (mtp-110) cc_final: 0.7710 (ttm110) REVERT: E 115 ARG cc_start: 0.4874 (mmp80) cc_final: 0.4602 (mmp-170) REVERT: E 142 ASP cc_start: 0.6044 (OUTLIER) cc_final: 0.5818 (p0) REVERT: E 144 ASP cc_start: 0.7837 (m-30) cc_final: 0.7223 (p0) REVERT: E 145 LYS cc_start: 0.6735 (mmtt) cc_final: 0.6305 (tmmm) REVERT: E 165 GLU cc_start: 0.8598 (mp0) cc_final: 0.8358 (mp0) REVERT: F 101 ASN cc_start: 0.7467 (p0) cc_final: 0.7126 (p0) REVERT: F 115 HIS cc_start: 0.7614 (t70) cc_final: 0.7404 (t-170) REVERT: F 117 LEU cc_start: 0.7622 (mm) cc_final: 0.7295 (mt) REVERT: F 153 ARG cc_start: 0.8030 (mtp-110) cc_final: 0.7617 (mtp85) REVERT: G 6 LEU cc_start: 0.6612 (mt) cc_final: 0.6188 (mt) REVERT: H 86 MET cc_start: 0.3174 (OUTLIER) cc_final: 0.2481 (ptm) REVERT: I 10 LEU cc_start: 0.2179 (OUTLIER) cc_final: 0.1506 (tm) REVERT: I 11 GLN cc_start: 0.2414 (OUTLIER) cc_final: 0.1899 (pp30) REVERT: I 116 MET cc_start: 0.0668 (mmt) cc_final: 0.0291 (ttt) REVERT: J 1 MET cc_start: 0.6788 (ptp) cc_final: 0.5745 (pmt) REVERT: J 43 GLU cc_start: 0.8597 (OUTLIER) cc_final: 0.8195 (mp0) REVERT: J 69 ARG cc_start: 0.8270 (ttt180) cc_final: 0.8035 (ttm170) REVERT: J 92 MET cc_start: 0.8886 (mmm) cc_final: 0.8516 (tpt) REVERT: J 95 ARG cc_start: 0.7706 (ttm-80) cc_final: 0.6946 (ttt-90) REVERT: J 99 ARG cc_start: 0.8314 (mmm160) cc_final: 0.7951 (mmm-85) REVERT: K 51 LYS cc_start: 0.7633 (mttt) cc_final: 0.7241 (mmmt) REVERT: K 53 LYS cc_start: 0.8149 (mtmm) cc_final: 0.7474 (mmtm) REVERT: K 56 ASP cc_start: 0.7741 (m-30) cc_final: 0.7421 (m-30) REVERT: K 93 GLN cc_start: 0.7772 (mm-40) cc_final: 0.7493 (mm110) REVERT: K 105 ARG cc_start: 0.8031 (mmt-90) cc_final: 0.7697 (mmt-90) REVERT: K 108 ARG cc_start: 0.7965 (ptp-170) cc_final: 0.7624 (ttm110) REVERT: K 114 LYS cc_start: 0.7896 (OUTLIER) cc_final: 0.7668 (ttpt) REVERT: L 7 SER cc_start: 0.8850 (p) cc_final: 0.8646 (t) REVERT: L 118 THR cc_start: 0.7779 (p) cc_final: 0.7379 (t) REVERT: L 143 GLU cc_start: 0.7434 (pm20) cc_final: 0.7049 (pm20) REVERT: M 6 ARG cc_start: 0.7780 (mmm-85) cc_final: 0.7444 (mtp-110) REVERT: M 12 MET cc_start: 0.8208 (OUTLIER) cc_final: 0.7863 (mmm) REVERT: M 44 ARG cc_start: 0.8307 (tpp80) cc_final: 0.8092 (tpp80) REVERT: M 88 ASN cc_start: 0.8497 (OUTLIER) cc_final: 0.7917 (t0) REVERT: M 97 GLN cc_start: 0.8921 (mp10) cc_final: 0.8420 (mp10) REVERT: M 131 VAL cc_start: 0.9401 (m) cc_final: 0.9158 (p) REVERT: N 107 ASN cc_start: 0.9062 (t0) cc_final: 0.8584 (t0) REVERT: N 112 TYR cc_start: 0.8415 (m-80) cc_final: 0.8178 (m-80) REVERT: O 98 GLN cc_start: 0.8221 (mm-40) cc_final: 0.7913 (mm110) REVERT: P 7 GLN cc_start: 0.7939 (tp40) cc_final: 0.7641 (tm-30) REVERT: P 29 LYS cc_start: 0.8499 (mmtp) cc_final: 0.8195 (mmtm) REVERT: P 63 LYS cc_start: 0.8749 (ptmt) cc_final: 0.8459 (ptmm) REVERT: P 111 LYS cc_start: 0.7927 (mmtt) cc_final: 0.7254 (ttpt) REVERT: Q 19 LYS cc_start: 0.8472 (ttpp) cc_final: 0.7999 (ttpp) REVERT: Q 37 GLN cc_start: 0.8706 (mt0) cc_final: 0.8493 (mt0) REVERT: Q 47 TYR cc_start: 0.9040 (t80) cc_final: 0.8642 (t80) REVERT: Q 52 GLN cc_start: 0.8590 (OUTLIER) cc_final: 0.8164 (mt0) REVERT: Q 71 GLN cc_start: 0.8296 (OUTLIER) cc_final: 0.6953 (mp10) REVERT: Q 84 LYS cc_start: 0.8294 (mptt) cc_final: 0.7786 (mmmt) REVERT: R 10 LYS cc_start: 0.9029 (OUTLIER) cc_final: 0.8708 (ptpp) REVERT: R 31 GLU cc_start: 0.8416 (tt0) cc_final: 0.7968 (tt0) REVERT: R 34 GLU cc_start: 0.7713 (mt-10) cc_final: 0.6903 (mp0) REVERT: R 60 LYS cc_start: 0.7840 (mttt) cc_final: 0.7361 (mmtt) REVERT: R 62 GLU cc_start: 0.7172 (tp30) cc_final: 0.6682 (tp30) REVERT: S 2 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7344 (mp0) REVERT: S 6 LYS cc_start: 0.8777 (OUTLIER) cc_final: 0.8557 (mtpp) REVERT: S 48 LYS cc_start: 0.8504 (tttm) cc_final: 0.8073 (tttp) REVERT: S 59 GLU cc_start: 0.8069 (mt-10) cc_final: 0.7697 (mt-10) REVERT: S 62 ASP cc_start: 0.8417 (m-30) cc_final: 0.7861 (m-30) REVERT: S 70 LYS cc_start: 0.7958 (mttp) cc_final: 0.7674 (mtmm) REVERT: S 99 ARG cc_start: 0.8560 (OUTLIER) cc_final: 0.6599 (mtp85) REVERT: T 28 ASN cc_start: 0.7457 (m110) cc_final: 0.6704 (t0) REVERT: T 49 LYS cc_start: 0.7753 (mmtp) cc_final: 0.7310 (tppt) REVERT: T 87 LEU cc_start: 0.8698 (OUTLIER) cc_final: 0.8454 (mt) REVERT: U 6 ARG cc_start: 0.7232 (mtt180) cc_final: 0.6700 (mtt180) REVERT: U 7 ARG cc_start: 0.7802 (ptp-170) cc_final: 0.7100 (ptm-80) REVERT: U 72 ILE cc_start: 0.8744 (OUTLIER) cc_final: 0.8336 (mm) REVERT: U 81 ASP cc_start: 0.7780 (t0) cc_final: 0.7048 (t0) REVERT: U 98 SER cc_start: 0.8761 (t) cc_final: 0.8221 (p) REVERT: V 1 MET cc_start: 0.5748 (OUTLIER) cc_final: 0.5437 (pmm) REVERT: V 2 PHE cc_start: 0.7797 (m-80) cc_final: 0.7188 (m-10) REVERT: V 7 GLU cc_start: 0.7960 (mp0) cc_final: 0.7717 (mp0) REVERT: V 24 ASN cc_start: 0.8531 (m-40) cc_final: 0.8080 (t160) REVERT: V 69 GLU cc_start: 0.7665 (mt-10) cc_final: 0.6994 (pm20) REVERT: V 73 LYS cc_start: 0.8469 (mttt) cc_final: 0.8039 (mtpp) REVERT: W 14 ARG cc_start: 0.8991 (mtm-85) cc_final: 0.8660 (mtm180) REVERT: W 56 ASP cc_start: 0.8559 (p0) cc_final: 0.7865 (p0) REVERT: W 62 LYS cc_start: 0.8896 (OUTLIER) cc_final: 0.8612 (mtmm) REVERT: W 70 GLU cc_start: 0.8131 (pt0) cc_final: 0.7926 (pt0) REVERT: W 78 LYS cc_start: 0.8832 (mptt) cc_final: 0.7908 (mmtt) REVERT: X 20 HIS cc_start: 0.7766 (t-90) cc_final: 0.7493 (t70) REVERT: X 32 ASN cc_start: 0.8828 (t0) cc_final: 0.8224 (t0) REVERT: X 37 ARG cc_start: 0.8516 (mtm-85) cc_final: 0.7989 (mtm-85) REVERT: X 42 SER cc_start: 0.8638 (OUTLIER) cc_final: 0.8122 (m) REVERT: X 72 ARG cc_start: 0.7408 (OUTLIER) cc_final: 0.7135 (mtp180) REVERT: Y 13 GLU cc_start: 0.7918 (tt0) cc_final: 0.7529 (tt0) REVERT: Y 17 GLU cc_start: 0.8490 (tp30) cc_final: 0.8122 (tp30) REVERT: Y 24 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7510 (mt-10) REVERT: Y 27 ASN cc_start: 0.8134 (m-40) cc_final: 0.7810 (m-40) REVERT: Z 6 LYS cc_start: 0.8123 (OUTLIER) cc_final: 0.7617 (tppt) REVERT: a 11 GLU cc_start: 0.8553 (tt0) cc_final: 0.7447 (mp0) REVERT: a 12 ILE cc_start: 0.8134 (pt) cc_final: 0.7921 (tp) REVERT: a 13 THR cc_start: 0.8453 (m) cc_final: 0.8227 (m) REVERT: a 31 ASP cc_start: 0.8216 (m-30) cc_final: 0.7850 (t70) REVERT: b 49 TYR cc_start: 0.8966 (t80) cc_final: 0.8689 (t80) REVERT: c 37 LYS cc_start: 0.8739 (mtmt) cc_final: 0.8116 (mtpm) REVERT: d 12 ARG cc_start: 0.8376 (ttp80) cc_final: 0.8031 (ttt-90) REVERT: e 19 LYS cc_start: 0.8009 (OUTLIER) cc_final: 0.7716 (ttpt) REVERT: e 28 ASN cc_start: 0.8793 (m110) cc_final: 0.8468 (m-40) REVERT: e 30 ARG cc_start: 0.9035 (OUTLIER) cc_final: 0.8798 (mpt180) REVERT: e 52 LYS cc_start: 0.8254 (ttpt) cc_final: 0.8016 (tppp) REVERT: f 30 GLU cc_start: 0.7852 (tp30) cc_final: 0.7159 (tp30) REVERT: f 36 ARG cc_start: 0.8843 (ttp80) cc_final: 0.8221 (ttt-90) REVERT: g 26 LYS cc_start: 0.8201 (OUTLIER) cc_final: 0.7825 (mttt) REVERT: g 27 MET cc_start: 0.7887 (mmm) cc_final: 0.7540 (mmt) REVERT: g 59 LYS cc_start: 0.7746 (tttt) cc_final: 0.7301 (mmtt) REVERT: g 78 GLU cc_start: 0.7501 (tp30) cc_final: 0.7118 (pm20) REVERT: g 112 LYS cc_start: 0.7421 (ttmt) cc_final: 0.7201 (ptmm) REVERT: g 145 GLU cc_start: 0.7119 (tp30) cc_final: 0.6868 (tp30) REVERT: g 157 LEU cc_start: 0.8348 (OUTLIER) cc_final: 0.8145 (tp) REVERT: g 167 ASP cc_start: 0.7038 (OUTLIER) cc_final: 0.6741 (p0) REVERT: g 174 LYS cc_start: 0.7540 (tppt) cc_final: 0.6831 (tttt) REVERT: g 200 ILE cc_start: 0.8324 (mt) cc_final: 0.8021 (mm) REVERT: h 26 THR cc_start: 0.8148 (OUTLIER) cc_final: 0.7827 (p) REVERT: h 45 LYS cc_start: 0.7755 (OUTLIER) cc_final: 0.6951 (tmmm) REVERT: h 49 LYS cc_start: 0.8085 (mttp) cc_final: 0.7685 (mmtm) REVERT: h 72 ARG cc_start: 0.7361 (ttm110) cc_final: 0.7047 (ttp-110) REVERT: h 110 GLU cc_start: 0.7606 (mp0) cc_final: 0.7283 (mp0) REVERT: h 111 LEU cc_start: 0.8096 (OUTLIER) cc_final: 0.7748 (mm) REVERT: h 123 GLN cc_start: 0.7722 (mt0) cc_final: 0.7319 (mp10) REVERT: h 135 LYS cc_start: 0.7314 (ttpp) cc_final: 0.6995 (mmmt) REVERT: h 147 LYS cc_start: 0.8150 (mmtt) cc_final: 0.7766 (mmmm) REVERT: h 162 ILE cc_start: 0.8419 (OUTLIER) cc_final: 0.8218 (mp) REVERT: h 169 ARG cc_start: 0.7688 (ttm110) cc_final: 0.7014 (ttp80) REVERT: i 26 ARG cc_start: 0.7309 (OUTLIER) cc_final: 0.6955 (ttt180) REVERT: i 73 ARG cc_start: 0.8288 (OUTLIER) cc_final: 0.7547 (mmm160) REVERT: i 81 ARG cc_start: 0.8040 (ttp80) cc_final: 0.7603 (ttp80) REVERT: i 88 GLU cc_start: 0.7895 (OUTLIER) cc_final: 0.7650 (pt0) REVERT: i 103 TYR cc_start: 0.8227 (t80) cc_final: 0.7948 (t80) REVERT: i 146 ARG cc_start: 0.6451 (OUTLIER) cc_final: 0.5888 (ptt180) REVERT: i 151 LYS cc_start: 0.8029 (pttt) cc_final: 0.7517 (mmmt) REVERT: j 26 LYS cc_start: 0.8624 (tttt) cc_final: 0.8266 (tptt) REVERT: j 77 ASN cc_start: 0.8332 (m110) cc_final: 0.8126 (m110) REVERT: j 138 ARG cc_start: 0.8469 (mtt-85) cc_final: 0.8138 (mtt90) REVERT: j 149 SER cc_start: 0.7597 (p) cc_final: 0.7220 (p) REVERT: j 162 GLU cc_start: 0.8391 (mt-10) cc_final: 0.7693 (mm-30) REVERT: k 35 LYS cc_start: 0.7581 (mtmt) cc_final: 0.7241 (mtmt) REVERT: k 42 TRP cc_start: 0.7327 (m-10) cc_final: 0.7057 (m-10) REVERT: k 92 THR cc_start: 0.7828 (OUTLIER) cc_final: 0.7239 (p) REVERT: l 4 ARG cc_start: 0.7646 (ptp-110) cc_final: 0.7189 (ptm-80) REVERT: l 5 ARG cc_start: 0.7145 (OUTLIER) cc_final: 0.6238 (tpp80) REVERT: l 23 LEU cc_start: 0.8382 (OUTLIER) cc_final: 0.8028 (tm) REVERT: l 41 SER cc_start: 0.8396 (t) cc_final: 0.8133 (m) REVERT: l 110 LYS cc_start: 0.8108 (mmmt) cc_final: 0.7881 (mmpt) REVERT: l 123 GLU cc_start: 0.7972 (tp30) cc_final: 0.7767 (tp30) REVERT: l 130 ASN cc_start: 0.7256 (p0) cc_final: 0.7004 (t0) REVERT: l 139 GLU cc_start: 0.8479 (mm-30) cc_final: 0.8277 (mm-30) REVERT: l 143 ARG cc_start: 0.7669 (mmt90) cc_final: 0.7399 (mtt90) REVERT: m 43 GLU cc_start: 0.8342 (mm-30) cc_final: 0.8056 (mm-30) REVERT: m 85 ILE cc_start: 0.9120 (mm) cc_final: 0.8826 (mm) REVERT: m 114 ARG cc_start: 0.7430 (ttp80) cc_final: 0.6847 (mmm-85) REVERT: m 128 TYR cc_start: 0.8778 (m-10) cc_final: 0.8413 (m-10) REVERT: n 46 MET cc_start: 0.7800 (mmm) cc_final: 0.7558 (mpp) REVERT: n 94 LEU cc_start: 0.6624 (OUTLIER) cc_final: 0.6393 (mp) REVERT: n 128 SER cc_start: 0.8454 (t) cc_final: 0.8120 (p) REVERT: o 16 ARG cc_start: 0.7894 (ttm110) cc_final: 0.7418 (mtp85) REVERT: o 31 ARG cc_start: 0.8072 (ttp-170) cc_final: 0.7669 (ptm160) REVERT: o 65 TYR cc_start: 0.8677 (m-10) cc_final: 0.8040 (m-80) REVERT: o 78 GLU cc_start: 0.7973 (tt0) cc_final: 0.7107 (pp20) REVERT: o 83 THR cc_start: 0.6251 (OUTLIER) cc_final: 0.5896 (m) REVERT: p 81 ASN cc_start: 0.6821 (m-40) cc_final: 0.6232 (p0) REVERT: p 83 GLU cc_start: 0.7554 (pm20) cc_final: 0.7018 (pm20) REVERT: q 123 LYS cc_start: 0.7899 (OUTLIER) cc_final: 0.7496 (mmmt) REVERT: r 66 GLU cc_start: 0.8495 (mm-30) cc_final: 0.8074 (tp30) REVERT: r 72 GLU cc_start: 0.8078 (OUTLIER) cc_final: 0.7691 (tm-30) REVERT: s 10 GLU cc_start: 0.8270 (OUTLIER) cc_final: 0.7974 (mm-30) REVERT: s 26 GLU cc_start: 0.8227 (tt0) cc_final: 0.7771 (tt0) REVERT: s 30 ILE cc_start: 0.7149 (mp) cc_final: 0.6944 (mm) REVERT: s 39 GLU cc_start: 0.6828 (tp30) cc_final: 0.6560 (tp30) REVERT: s 43 ASN cc_start: 0.8009 (m110) cc_final: 0.7697 (m110) REVERT: s 49 GLN cc_start: 0.7846 (mt0) cc_final: 0.7627 (mt0) REVERT: s 85 ARG cc_start: 0.8237 (mtp-110) cc_final: 0.7863 (mmm-85) REVERT: s 97 LYS cc_start: 0.8521 (ptmt) cc_final: 0.8183 (pttp) REVERT: t 17 ARG cc_start: 0.6424 (mpp80) cc_final: 0.5909 (pmm-80) REVERT: t 26 GLU cc_start: 0.8205 (mp0) cc_final: 0.7720 (mp0) REVERT: t 37 ASN cc_start: 0.9023 (m-40) cc_final: 0.8769 (m110) REVERT: t 53 ARG cc_start: 0.8327 (ttm-80) cc_final: 0.7723 (ttp-170) REVERT: t 72 ARG cc_start: 0.7421 (ptm-80) cc_final: 0.7070 (ptt90) REVERT: t 83 GLU cc_start: 0.7935 (mt-10) cc_final: 0.7465 (pt0) REVERT: u 56 ARG cc_start: 0.8233 (mmm160) cc_final: 0.7825 (mmt-90) REVERT: u 77 GLU cc_start: 0.7101 (tm-30) cc_final: 0.6804 (tm-30) REVERT: v 6 ARG cc_start: 0.7079 (mtp-110) cc_final: 0.6694 (mtp-110) REVERT: v 15 ASP cc_start: 0.7130 (p0) cc_final: 0.6788 (p0) REVERT: v 18 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7643 (tp30) REVERT: v 40 ARG cc_start: 0.7806 (mmm-85) cc_final: 0.7534 (mmm-85) REVERT: v 46 VAL cc_start: 0.8758 (t) cc_final: 0.8459 (p) REVERT: v 55 ILE cc_start: 0.8371 (OUTLIER) cc_final: 0.8040 (mt) REVERT: w 26 ILE cc_start: 0.8055 (pt) cc_final: 0.7694 (mp) REVERT: x 4 SER cc_start: 0.8708 (m) cc_final: 0.8258 (t) REVERT: x 21 LYS cc_start: 0.7641 (ttpt) cc_final: 0.7227 (mmtt) REVERT: x 32 ARG cc_start: 0.7291 (ttp80) cc_final: 0.6455 (ttt180) REVERT: x 43 ASN cc_start: 0.8383 (p0) cc_final: 0.8094 (p0) REVERT: x 56 GLN cc_start: 0.8219 (mt0) cc_final: 0.7902 (mt0) REVERT: x 63 THR cc_start: 0.7877 (OUTLIER) cc_final: 0.7261 (p) REVERT: x 66 MET cc_start: 0.8131 (mtt) cc_final: 0.7597 (mtp) REVERT: y 15 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.6547 (tm-30) REVERT: y 19 LYS cc_start: 0.8195 (mtmm) cc_final: 0.7530 (mttp) REVERT: y 28 MET cc_start: 0.8131 (ttm) cc_final: 0.7034 (mtm) REVERT: y 33 LYS cc_start: 0.8631 (mmmt) cc_final: 0.8402 (mmmm) REVERT: y 54 MET cc_start: 0.8192 (pp-130) cc_final: 0.7580 (ptm) REVERT: y 55 GLN cc_start: 0.8544 (tt0) cc_final: 0.8087 (tt0) REVERT: y 60 ARG cc_start: 0.8427 (ttp80) cc_final: 0.7224 (ttp80) REVERT: y 70 ASN cc_start: 0.8480 (m110) cc_final: 0.7683 (m110) REVERT: y 75 HIS cc_start: 0.8942 (m-70) cc_final: 0.8462 (m90) REVERT: z 17 ARG cc_start: 0.7450 (ttm110) cc_final: 0.6958 (mmt180) REVERT: z 21 ARG cc_start: 0.7440 (mmt180) cc_final: 0.7128 (mmm160) REVERT: z 40 LYS cc_start: 0.8208 (mtpt) cc_final: 0.7984 (ttmt) REVERT: 8 405 ARG cc_start: 0.4820 (ttm170) cc_final: 0.4162 (tpp80) REVERT: 8 425 LEU cc_start: 0.3465 (OUTLIER) cc_final: 0.3223 (tp) REVERT: 8 432 HIS cc_start: 0.5075 (OUTLIER) cc_final: 0.4812 (m170) REVERT: 8 434 ASP cc_start: 0.5206 (OUTLIER) cc_final: 0.4847 (p0) REVERT: 8 438 ARG cc_start: 0.4546 (mtm-85) cc_final: 0.4340 (mtm110) REVERT: 8 606 MET cc_start: 0.8186 (OUTLIER) cc_final: 0.7948 (ttt) REVERT: 8 624 PHE cc_start: 0.8024 (t80) cc_final: 0.7610 (t80) REVERT: 8 651 ARG cc_start: 0.6061 (mtt90) cc_final: 0.5678 (mtt-85) REVERT: 8 707 LEU cc_start: 0.3738 (mt) cc_final: 0.3490 (tp) REVERT: 8 726 LEU cc_start: 0.6753 (mt) cc_final: 0.6551 (pp) REVERT: 8 734 ASP cc_start: 0.5958 (OUTLIER) cc_final: 0.5186 (t0) REVERT: 8 739 ARG cc_start: 0.5392 (OUTLIER) cc_final: 0.5003 (mmm160) REVERT: 5 101 MET cc_start: 0.5262 (tmt) cc_final: 0.5015 (tmt) outliers start: 315 outliers final: 131 residues processed: 1705 average time/residue: 2.2045 time to fit residues: 5441.6675 Evaluate side-chains 1622 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 1435 time to evaluate : 6.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 59 LYS Chi-restraints excluded: chain B residue 88 SER Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 194 GLU Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 220 VAL Chi-restraints excluded: chain B residue 242 LYS Chi-restraints excluded: chain C residue 11 MET Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 108 ASP Chi-restraints excluded: chain C residue 176 ASP Chi-restraints excluded: chain D residue 61 ARG Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 100 MET Chi-restraints excluded: chain D residue 150 THR Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 30 ARG Chi-restraints excluded: chain E residue 42 GLU Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 129 SER Chi-restraints excluded: chain E residue 130 MET Chi-restraints excluded: chain E residue 132 VAL Chi-restraints excluded: chain E residue 142 ASP Chi-restraints excluded: chain E residue 155 THR Chi-restraints excluded: chain F residue 4 VAL Chi-restraints excluded: chain F residue 133 LEU Chi-restraints excluded: chain G residue 19 VAL Chi-restraints excluded: chain H residue 86 MET Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 11 GLN Chi-restraints excluded: chain I residue 32 VAL Chi-restraints excluded: chain J residue 43 GLU Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 128 ASN Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 114 LYS Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 56 LYS Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 31 THR Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 95 SER Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 83 SER Chi-restraints excluded: chain P residue 110 ILE Chi-restraints excluded: chain Q residue 51 ARG Chi-restraints excluded: chain Q residue 52 GLN Chi-restraints excluded: chain Q residue 71 GLN Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 49 ILE Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 6 LYS Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 74 ILE Chi-restraints excluded: chain S residue 99 ARG Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain U residue 72 ILE Chi-restraints excluded: chain U residue 103 ILE Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 58 SER Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 82 ILE Chi-restraints excluded: chain X residue 42 SER Chi-restraints excluded: chain X residue 72 ARG Chi-restraints excluded: chain Z residue 6 LYS Chi-restraints excluded: chain Z residue 31 ARG Chi-restraints excluded: chain Z residue 57 VAL Chi-restraints excluded: chain a residue 32 LEU Chi-restraints excluded: chain a residue 44 PHE Chi-restraints excluded: chain b residue 11 SER Chi-restraints excluded: chain c residue 14 SER Chi-restraints excluded: chain c residue 23 THR Chi-restraints excluded: chain d residue 24 THR Chi-restraints excluded: chain e residue 19 LYS Chi-restraints excluded: chain e residue 30 ARG Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain g residue 26 LYS Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 148 LEU Chi-restraints excluded: chain g residue 153 ASP Chi-restraints excluded: chain g residue 157 LEU Chi-restraints excluded: chain g residue 167 ASP Chi-restraints excluded: chain g residue 220 THR Chi-restraints excluded: chain h residue 26 THR Chi-restraints excluded: chain h residue 45 LYS Chi-restraints excluded: chain h residue 111 LEU Chi-restraints excluded: chain h residue 162 ILE Chi-restraints excluded: chain h residue 165 THR Chi-restraints excluded: chain h residue 192 THR Chi-restraints excluded: chain i residue 26 ARG Chi-restraints excluded: chain i residue 73 ARG Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 146 ARG Chi-restraints excluded: chain i residue 155 VAL Chi-restraints excluded: chain i residue 181 THR Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain j residue 22 SER Chi-restraints excluded: chain j residue 46 VAL Chi-restraints excluded: chain j residue 70 ASN Chi-restraints excluded: chain j residue 92 SER Chi-restraints excluded: chain j residue 122 ASN Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain k residue 51 ILE Chi-restraints excluded: chain k residue 54 LEU Chi-restraints excluded: chain k residue 89 VAL Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain l residue 5 ARG Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 47 LEU Chi-restraints excluded: chain l residue 91 VAL Chi-restraints excluded: chain m residue 12 THR Chi-restraints excluded: chain m residue 51 VAL Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 61 LEU Chi-restraints excluded: chain n residue 94 LEU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain n residue 130 ARG Chi-restraints excluded: chain o residue 71 LEU Chi-restraints excluded: chain o residue 77 VAL Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain p residue 23 ILE Chi-restraints excluded: chain p residue 26 SER Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 35 THR Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain q residue 52 VAL Chi-restraints excluded: chain q residue 123 LYS Chi-restraints excluded: chain r residue 13 LYS Chi-restraints excluded: chain r residue 16 VAL Chi-restraints excluded: chain r residue 30 SER Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 108 THR Chi-restraints excluded: chain s residue 10 GLU Chi-restraints excluded: chain s residue 55 SER Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain t residue 18 ASP Chi-restraints excluded: chain u residue 24 SER Chi-restraints excluded: chain v residue 55 ILE Chi-restraints excluded: chain v residue 67 LEU Chi-restraints excluded: chain x residue 38 SER Chi-restraints excluded: chain x residue 63 THR Chi-restraints excluded: chain y residue 3 ASN Chi-restraints excluded: chain y residue 15 GLU Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 163 VAL Chi-restraints excluded: chain 8 residue 191 ILE Chi-restraints excluded: chain 8 residue 265 LYS Chi-restraints excluded: chain 8 residue 410 THR Chi-restraints excluded: chain 8 residue 425 LEU Chi-restraints excluded: chain 8 residue 432 HIS Chi-restraints excluded: chain 8 residue 434 ASP Chi-restraints excluded: chain 8 residue 602 VAL Chi-restraints excluded: chain 8 residue 606 MET Chi-restraints excluded: chain 8 residue 622 VAL Chi-restraints excluded: chain 8 residue 635 ARG Chi-restraints excluded: chain 8 residue 641 LEU Chi-restraints excluded: chain 8 residue 653 VAL Chi-restraints excluded: chain 8 residue 656 VAL Chi-restraints excluded: chain 8 residue 665 TYR Chi-restraints excluded: chain 8 residue 681 ARG Chi-restraints excluded: chain 8 residue 711 ASP Chi-restraints excluded: chain 8 residue 734 ASP Chi-restraints excluded: chain 8 residue 739 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 1035 optimal weight: 10.0000 chunk 121 optimal weight: 9.9990 chunk 611 optimal weight: 5.9990 chunk 784 optimal weight: 30.0000 chunk 607 optimal weight: 7.9990 chunk 904 optimal weight: 10.0000 chunk 599 optimal weight: 6.9990 chunk 1069 optimal weight: 50.0000 chunk 669 optimal weight: 4.9990 chunk 652 optimal weight: 4.9990 chunk 493 optimal weight: 2.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 117 GLN C 126 ASN D 41 GLN E 27 GLN E 127 ASN F 30 ASN ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 104 ASN ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 128 ASN ** K 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 38 GLN Q 59 GLN Q 72 ASN R 6 GLN ** U 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 12 ASN Y 25 GLN b 6 ASN h 25 ASN h 32 ASN h 139 GLN i 74 ASN i 116 GLN j 132 ASN ** l 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 67 GLN n 126 GLN p 15 GLN p 40 ASN ** q 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 4 GLN s 60 GLN t 20 ASN w 31 ASN ** x 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 430 HIS 8 432 HIS 8 460 GLN ** 8 604 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8229 moved from start: 0.5645 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 0.135 167250 Z= 0.648 Angle : 0.898 16.088 249538 Z= 0.456 Chirality : 0.050 0.475 31711 Planarity : 0.008 0.151 13842 Dihedral : 23.968 179.295 82076 Min Nonbonded Distance : 1.680 Molprobity Statistics. All-atom Clashscore : 14.83 Ramachandran Plot: Outliers : 0.25 % Allowed : 6.23 % Favored : 93.52 % Rotamer: Outliers : 8.16 % Allowed : 31.21 % Favored : 60.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.07 (0.10), residues: 6453 helix: 0.72 (0.10), residues: 2371 sheet: -1.52 (0.14), residues: 1162 loop : -1.54 (0.11), residues: 2920 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP 8 196 HIS 0.008 0.002 HIS R 89 PHE 0.030 0.003 PHE h 130 TYR 0.028 0.003 TYR e 64 ARG 0.015 0.001 ARG L 18 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1934 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 437 poor density : 1497 time to evaluate : 6.671 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 97 LYS cc_start: 0.8154 (mtpp) cc_final: 0.7722 (mmpt) REVERT: B 108 LYS cc_start: 0.9049 (ttmm) cc_final: 0.8808 (ttmt) REVERT: B 133 ARG cc_start: 0.7712 (ptt-90) cc_final: 0.7456 (ptp90) REVERT: B 145 GLU cc_start: 0.8597 (mt-10) cc_final: 0.8144 (mt-10) REVERT: B 161 TYR cc_start: 0.8952 (p90) cc_final: 0.8465 (p90) REVERT: B 256 LYS cc_start: 0.8640 (mttp) cc_final: 0.7864 (mttt) REVERT: C 30 GLU cc_start: 0.8441 (mt-10) cc_final: 0.8092 (mm-30) REVERT: C 36 GLN cc_start: 0.8743 (tt0) cc_final: 0.8490 (tt0) REVERT: C 42 ASN cc_start: 0.8188 (p0) cc_final: 0.7932 (p0) REVERT: C 74 GLU cc_start: 0.7998 (tt0) cc_final: 0.7631 (OUTLIER) REVERT: C 105 LYS cc_start: 0.8523 (mmtt) cc_final: 0.8251 (mmmt) REVERT: C 169 ARG cc_start: 0.8746 (ttt90) cc_final: 0.8346 (ttt180) REVERT: D 61 ARG cc_start: 0.8602 (OUTLIER) cc_final: 0.8398 (ptt180) REVERT: D 100 MET cc_start: 0.8698 (OUTLIER) cc_final: 0.8386 (mtt) REVERT: D 144 GLU cc_start: 0.7764 (tt0) cc_final: 0.7381 (mm-30) REVERT: D 152 GLU cc_start: 0.7195 (pp20) cc_final: 0.6967 (pp20) REVERT: D 175 ILE cc_start: 0.7682 (OUTLIER) cc_final: 0.7476 (pt) REVERT: D 188 MET cc_start: 0.8780 (mtt) cc_final: 0.8506 (mtm) REVERT: D 197 GLU cc_start: 0.7239 (tt0) cc_final: 0.6843 (mt-10) REVERT: E 30 ARG cc_start: 0.8541 (OUTLIER) cc_final: 0.8005 (ptt90) REVERT: E 32 GLU cc_start: 0.8111 (mt-10) cc_final: 0.7870 (mm-30) REVERT: E 56 ASP cc_start: 0.7668 (t0) cc_final: 0.7347 (t0) REVERT: E 85 ILE cc_start: 0.8537 (tp) cc_final: 0.8272 (tt) REVERT: E 98 GLU cc_start: 0.7627 (mt-10) cc_final: 0.7306 (mt-10) REVERT: E 144 ASP cc_start: 0.7826 (m-30) cc_final: 0.7232 (p0) REVERT: E 145 LYS cc_start: 0.6688 (mmtt) cc_final: 0.6299 (tmmm) REVERT: E 165 GLU cc_start: 0.8415 (mp0) cc_final: 0.8092 (mp0) REVERT: F 101 ASN cc_start: 0.7499 (p0) cc_final: 0.6927 (p0) REVERT: F 153 ARG cc_start: 0.8052 (mtp-110) cc_final: 0.7524 (mtp85) REVERT: G 6 LEU cc_start: 0.6578 (mt) cc_final: 0.6273 (mt) REVERT: H 86 MET cc_start: 0.3052 (OUTLIER) cc_final: 0.2573 (ptm) REVERT: I 10 LEU cc_start: 0.1426 (OUTLIER) cc_final: 0.0931 (tm) REVERT: I 11 GLN cc_start: 0.3019 (OUTLIER) cc_final: 0.2778 (pm20) REVERT: I 116 MET cc_start: 0.0833 (mmt) cc_final: 0.0427 (ttt) REVERT: J 1 MET cc_start: 0.7029 (ptp) cc_final: 0.5978 (mmt) REVERT: J 43 GLU cc_start: 0.8679 (OUTLIER) cc_final: 0.8361 (mp0) REVERT: J 95 ARG cc_start: 0.7798 (ttm-80) cc_final: 0.7033 (ttt-90) REVERT: K 51 LYS cc_start: 0.7959 (mttt) cc_final: 0.7492 (mmmt) REVERT: K 53 LYS cc_start: 0.8130 (mtmm) cc_final: 0.7737 (mmtm) REVERT: K 113 MET cc_start: 0.8256 (OUTLIER) cc_final: 0.7870 (mmp) REVERT: K 114 LYS cc_start: 0.7901 (OUTLIER) cc_final: 0.7679 (ttpt) REVERT: L 118 THR cc_start: 0.7484 (OUTLIER) cc_final: 0.7116 (t) REVERT: L 126 ARG cc_start: 0.8488 (OUTLIER) cc_final: 0.7927 (mtm110) REVERT: L 143 GLU cc_start: 0.7669 (pm20) cc_final: 0.7386 (pm20) REVERT: M 6 ARG cc_start: 0.7682 (mmm-85) cc_final: 0.7355 (mtp-110) REVERT: M 12 MET cc_start: 0.8338 (OUTLIER) cc_final: 0.7957 (mmm) REVERT: M 88 ASN cc_start: 0.8571 (OUTLIER) cc_final: 0.7822 (t0) REVERT: N 107 ASN cc_start: 0.9122 (t0) cc_final: 0.8571 (t0) REVERT: N 112 TYR cc_start: 0.8687 (m-80) cc_final: 0.8413 (m-80) REVERT: O 98 GLN cc_start: 0.8393 (mm-40) cc_final: 0.8056 (mm110) REVERT: O 116 GLN cc_start: 0.7034 (OUTLIER) cc_final: 0.6262 (pm20) REVERT: P 7 GLN cc_start: 0.7920 (tp40) cc_final: 0.7509 (tm-30) REVERT: P 24 ASP cc_start: 0.7923 (m-30) cc_final: 0.7643 (m-30) REVERT: P 29 LYS cc_start: 0.8674 (mmtp) cc_final: 0.8432 (mmtm) REVERT: P 63 LYS cc_start: 0.8789 (ptmt) cc_final: 0.8474 (ptmm) REVERT: P 89 ARG cc_start: 0.8038 (OUTLIER) cc_final: 0.6974 (mmp80) REVERT: P 111 LYS cc_start: 0.8027 (mmtt) cc_final: 0.7149 (ttpt) REVERT: Q 47 TYR cc_start: 0.9248 (t80) cc_final: 0.8942 (t80) REVERT: Q 52 GLN cc_start: 0.8903 (OUTLIER) cc_final: 0.8480 (mt0) REVERT: Q 71 GLN cc_start: 0.8289 (OUTLIER) cc_final: 0.6703 (mp10) REVERT: R 31 GLU cc_start: 0.8284 (tt0) cc_final: 0.7977 (mm-30) REVERT: R 34 GLU cc_start: 0.7837 (mt-10) cc_final: 0.7233 (mp0) REVERT: R 60 LYS cc_start: 0.7904 (mttt) cc_final: 0.7378 (mmtt) REVERT: R 62 GLU cc_start: 0.7039 (tp30) cc_final: 0.6435 (tp30) REVERT: R 76 LYS cc_start: 0.8964 (OUTLIER) cc_final: 0.8588 (mmmm) REVERT: R 79 ARG cc_start: 0.9002 (OUTLIER) cc_final: 0.8326 (ptt180) REVERT: R 97 LYS cc_start: 0.8065 (OUTLIER) cc_final: 0.7728 (mtpp) REVERT: S 2 GLU cc_start: 0.7971 (mt-10) cc_final: 0.7324 (mp0) REVERT: S 6 LYS cc_start: 0.8837 (OUTLIER) cc_final: 0.8615 (mtpp) REVERT: S 45 VAL cc_start: 0.8534 (t) cc_final: 0.8082 (m) REVERT: S 59 GLU cc_start: 0.8083 (mt-10) cc_final: 0.7780 (mt-10) REVERT: S 62 ASP cc_start: 0.8617 (m-30) cc_final: 0.8073 (m-30) REVERT: T 48 GLN cc_start: 0.7817 (OUTLIER) cc_final: 0.7532 (mm-40) REVERT: T 49 LYS cc_start: 0.7788 (mmtp) cc_final: 0.7445 (tppp) REVERT: U 6 ARG cc_start: 0.7518 (mtt180) cc_final: 0.6788 (mtt180) REVERT: U 7 ARG cc_start: 0.7767 (ptp-170) cc_final: 0.6823 (ptm-80) REVERT: U 72 ILE cc_start: 0.8742 (OUTLIER) cc_final: 0.8425 (mm) REVERT: U 81 ASP cc_start: 0.7866 (t0) cc_final: 0.7006 (t0) REVERT: U 98 SER cc_start: 0.8574 (t) cc_final: 0.8006 (p) REVERT: V 2 PHE cc_start: 0.7780 (m-80) cc_final: 0.7204 (m-80) REVERT: V 7 GLU cc_start: 0.7975 (mp0) cc_final: 0.7620 (mp0) REVERT: V 11 GLU cc_start: 0.7671 (tp30) cc_final: 0.7432 (pt0) REVERT: V 43 ASP cc_start: 0.8342 (t70) cc_final: 0.7923 (t0) REVERT: V 69 GLU cc_start: 0.7714 (mt-10) cc_final: 0.7163 (pm20) REVERT: V 73 LYS cc_start: 0.8387 (mttt) cc_final: 0.7986 (mtpp) REVERT: V 76 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.8026 (m-30) REVERT: V 90 ASP cc_start: 0.8301 (m-30) cc_final: 0.7739 (m-30) REVERT: W 56 ASP cc_start: 0.8463 (p0) cc_final: 0.7876 (p0) REVERT: W 62 LYS cc_start: 0.8952 (OUTLIER) cc_final: 0.8644 (mtmm) REVERT: W 78 LYS cc_start: 0.8711 (mptt) cc_final: 0.8022 (mmtt) REVERT: X 20 HIS cc_start: 0.8051 (t-90) cc_final: 0.7758 (t70) REVERT: X 32 ASN cc_start: 0.8918 (t0) cc_final: 0.8540 (t0) REVERT: X 41 GLU cc_start: 0.7800 (tm-30) cc_final: 0.7594 (tp30) REVERT: X 61 LYS cc_start: 0.8127 (OUTLIER) cc_final: 0.7906 (ttpt) REVERT: Y 13 GLU cc_start: 0.7808 (tt0) cc_final: 0.7444 (tt0) REVERT: Y 17 GLU cc_start: 0.8508 (tp30) cc_final: 0.8081 (tp30) REVERT: Y 27 ASN cc_start: 0.8047 (m-40) cc_final: 0.7770 (m-40) REVERT: Y 37 LEU cc_start: 0.7783 (OUTLIER) cc_final: 0.7561 (tt) REVERT: Y 49 ASP cc_start: 0.8164 (m-30) cc_final: 0.7834 (m-30) REVERT: Y 58 ASN cc_start: 0.6993 (m-40) cc_final: 0.6742 (t0) REVERT: Z 21 LYS cc_start: 0.8731 (OUTLIER) cc_final: 0.8433 (mttp) REVERT: Z 31 ARG cc_start: 0.8611 (OUTLIER) cc_final: 0.8120 (ptp-110) REVERT: a 11 GLU cc_start: 0.8577 (tt0) cc_final: 0.7545 (mp0) REVERT: a 13 THR cc_start: 0.8379 (m) cc_final: 0.8040 (m) REVERT: a 31 ASP cc_start: 0.8403 (m-30) cc_final: 0.7954 (t70) REVERT: b 36 GLU cc_start: 0.7742 (pt0) cc_final: 0.7198 (pt0) REVERT: d 12 ARG cc_start: 0.8227 (ttp80) cc_final: 0.7956 (ttm-80) REVERT: e 19 LYS cc_start: 0.8143 (OUTLIER) cc_final: 0.7910 (ttpt) REVERT: e 28 ASN cc_start: 0.8909 (m110) cc_final: 0.8530 (m-40) REVERT: e 52 LYS cc_start: 0.8451 (ttpt) cc_final: 0.8176 (tppp) REVERT: f 12 ARG cc_start: 0.8246 (OUTLIER) cc_final: 0.7849 (ptp-110) REVERT: f 30 GLU cc_start: 0.8171 (tp30) cc_final: 0.7466 (tp30) REVERT: g 7 ARG cc_start: 0.6325 (ppp80) cc_final: 0.5753 (pmt-80) REVERT: g 26 LYS cc_start: 0.7902 (OUTLIER) cc_final: 0.7527 (mttt) REVERT: g 27 MET cc_start: 0.7999 (mmm) cc_final: 0.7538 (mmt) REVERT: g 59 LYS cc_start: 0.7905 (tttt) cc_final: 0.7438 (mmtt) REVERT: g 78 GLU cc_start: 0.7679 (tp30) cc_final: 0.7300 (pm20) REVERT: g 90 PHE cc_start: 0.7070 (m-80) cc_final: 0.6865 (m-80) REVERT: g 112 LYS cc_start: 0.7394 (ttmt) cc_final: 0.7142 (ptmm) REVERT: g 167 ASP cc_start: 0.7081 (OUTLIER) cc_final: 0.6766 (p0) REVERT: g 174 LYS cc_start: 0.7665 (tppt) cc_final: 0.6861 (tttt) REVERT: g 200 ILE cc_start: 0.8458 (mt) cc_final: 0.8134 (mm) REVERT: g 213 TYR cc_start: 0.5957 (m-80) cc_final: 0.5622 (m-80) REVERT: h 42 TYR cc_start: 0.8500 (t80) cc_final: 0.7826 (t80) REVERT: h 45 LYS cc_start: 0.8194 (OUTLIER) cc_final: 0.7389 (tmmm) REVERT: h 49 LYS cc_start: 0.8196 (mttp) cc_final: 0.7640 (mmmt) REVERT: h 110 GLU cc_start: 0.7879 (mp0) cc_final: 0.7589 (mp0) REVERT: h 111 LEU cc_start: 0.8053 (OUTLIER) cc_final: 0.7722 (mm) REVERT: h 127 ARG cc_start: 0.7553 (mtm-85) cc_final: 0.7152 (ptp-110) REVERT: h 134 MET cc_start: 0.7819 (mtm) cc_final: 0.7492 (mtp) REVERT: h 135 LYS cc_start: 0.7174 (ttpp) cc_final: 0.6942 (mmmt) REVERT: h 147 LYS cc_start: 0.8200 (mmtt) cc_final: 0.7917 (tppp) REVERT: h 162 ILE cc_start: 0.8381 (OUTLIER) cc_final: 0.8126 (mp) REVERT: i 20 PHE cc_start: 0.7992 (OUTLIER) cc_final: 0.7639 (m-80) REVERT: i 73 ARG cc_start: 0.8259 (OUTLIER) cc_final: 0.7568 (mmm160) REVERT: i 103 TYR cc_start: 0.8216 (t80) cc_final: 0.7915 (t80) REVERT: i 116 GLN cc_start: 0.7681 (OUTLIER) cc_final: 0.7354 (tp40) REVERT: i 146 ARG cc_start: 0.6341 (OUTLIER) cc_final: 0.5678 (ptt180) REVERT: i 151 LYS cc_start: 0.8000 (pttt) cc_final: 0.7568 (mmmt) REVERT: i 187 GLU cc_start: 0.7764 (OUTLIER) cc_final: 0.7562 (mt-10) REVERT: i 196 ASN cc_start: 0.7450 (m-40) cc_final: 0.7108 (m-40) REVERT: j 19 ASN cc_start: 0.8283 (m-40) cc_final: 0.7671 (p0) REVERT: j 26 LYS cc_start: 0.8833 (tttt) cc_final: 0.8474 (tttp) REVERT: j 45 ARG cc_start: 0.8259 (mtp180) cc_final: 0.7985 (mtp-110) REVERT: j 149 SER cc_start: 0.7719 (p) cc_final: 0.7174 (p) REVERT: j 151 GLU cc_start: 0.8017 (pm20) cc_final: 0.7773 (pm20) REVERT: j 162 GLU cc_start: 0.8473 (mt-10) cc_final: 0.7772 (mm-30) REVERT: k 35 LYS cc_start: 0.7566 (mtmt) cc_final: 0.7231 (mtmt) REVERT: k 42 TRP cc_start: 0.7320 (m-10) cc_final: 0.7048 (m-10) REVERT: k 92 THR cc_start: 0.8217 (OUTLIER) cc_final: 0.7679 (p) REVERT: l 4 ARG cc_start: 0.7813 (OUTLIER) cc_final: 0.7299 (ptm-80) REVERT: l 5 ARG cc_start: 0.7520 (OUTLIER) cc_final: 0.6357 (tpp80) REVERT: l 20 SER cc_start: 0.5903 (t) cc_final: 0.5635 (t) REVERT: l 23 LEU cc_start: 0.8427 (OUTLIER) cc_final: 0.8051 (tm) REVERT: l 41 SER cc_start: 0.8392 (t) cc_final: 0.8110 (m) REVERT: l 67 GLU cc_start: 0.8248 (tm-30) cc_final: 0.7991 (tm-30) REVERT: l 110 LYS cc_start: 0.8142 (mmmt) cc_final: 0.7890 (mmpt) REVERT: l 143 ARG cc_start: 0.7642 (mmt90) cc_final: 0.7298 (mtt90) REVERT: m 114 ARG cc_start: 0.7113 (ttp80) cc_final: 0.6679 (ttp80) REVERT: m 128 TYR cc_start: 0.8760 (m-10) cc_final: 0.8509 (m-10) REVERT: n 21 ILE cc_start: 0.7710 (mm) cc_final: 0.7198 (tp) REVERT: n 128 SER cc_start: 0.8467 (t) cc_final: 0.8162 (p) REVERT: o 16 ARG cc_start: 0.8002 (ttm110) cc_final: 0.7549 (mtp85) REVERT: o 31 ARG cc_start: 0.7984 (ttp-170) cc_final: 0.7633 (ptm160) REVERT: o 78 GLU cc_start: 0.7958 (tt0) cc_final: 0.6999 (pp20) REVERT: p 72 ASP cc_start: 0.8010 (OUTLIER) cc_final: 0.7768 (m-30) REVERT: p 81 ASN cc_start: 0.6893 (OUTLIER) cc_final: 0.6331 (p0) REVERT: p 83 GLU cc_start: 0.7732 (pm20) cc_final: 0.7294 (pm20) REVERT: p 94 GLU cc_start: 0.7995 (tt0) cc_final: 0.7733 (tm-30) REVERT: q 76 GLU cc_start: 0.7652 (tm-30) cc_final: 0.7424 (tm-30) REVERT: q 123 LYS cc_start: 0.7976 (OUTLIER) cc_final: 0.7572 (mmmt) REVERT: r 66 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.8011 (tp30) REVERT: r 72 GLU cc_start: 0.7899 (OUTLIER) cc_final: 0.7547 (tm-30) REVERT: s 10 GLU cc_start: 0.8504 (OUTLIER) cc_final: 0.8146 (mm-30) REVERT: s 11 VAL cc_start: 0.8376 (p) cc_final: 0.8155 (m) REVERT: s 26 GLU cc_start: 0.8370 (tt0) cc_final: 0.7913 (tt0) REVERT: s 30 ILE cc_start: 0.7102 (mp) cc_final: 0.6758 (mm) REVERT: s 33 ASP cc_start: 0.6990 (OUTLIER) cc_final: 0.6726 (m-30) REVERT: s 43 ASN cc_start: 0.7937 (m110) cc_final: 0.7615 (m110) REVERT: s 46 LEU cc_start: 0.7842 (mm) cc_final: 0.7627 (mm) REVERT: s 49 GLN cc_start: 0.8016 (mt0) cc_final: 0.7732 (mt0) REVERT: s 97 LYS cc_start: 0.8670 (ptmt) cc_final: 0.8297 (pttp) REVERT: t 17 ARG cc_start: 0.6395 (mpp80) cc_final: 0.5734 (mtm180) REVERT: t 26 GLU cc_start: 0.8046 (mp0) cc_final: 0.7001 (mp0) REVERT: t 37 ASN cc_start: 0.9016 (m-40) cc_final: 0.8805 (m110) REVERT: t 68 ASP cc_start: 0.8365 (m-30) cc_final: 0.8082 (m-30) REVERT: t 77 ARG cc_start: 0.6806 (mtm-85) cc_final: 0.6284 (mtp180) REVERT: t 80 GLN cc_start: 0.7411 (tm130) cc_final: 0.6892 (tm-30) REVERT: t 83 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7443 (tt0) REVERT: u 18 GLN cc_start: 0.8348 (OUTLIER) cc_final: 0.6790 (mp10) REVERT: u 56 ARG cc_start: 0.8069 (mmm160) cc_final: 0.7702 (mmt-90) REVERT: u 75 ILE cc_start: 0.7971 (mt) cc_final: 0.7652 (mt) REVERT: u 77 GLU cc_start: 0.7061 (tm-30) cc_final: 0.6808 (tm-30) REVERT: u 79 ASN cc_start: 0.5939 (m-40) cc_final: 0.5492 (m110) REVERT: v 6 ARG cc_start: 0.7014 (mtp-110) cc_final: 0.6651 (mtp-110) REVERT: v 18 GLU cc_start: 0.7857 (mt-10) cc_final: 0.7570 (tp30) REVERT: v 55 ILE cc_start: 0.8523 (OUTLIER) cc_final: 0.8029 (mp) REVERT: w 26 ILE cc_start: 0.8080 (pt) cc_final: 0.7658 (mp) REVERT: w 32 TYR cc_start: 0.8916 (m-80) cc_final: 0.8685 (m-80) REVERT: x 4 SER cc_start: 0.8681 (m) cc_final: 0.8373 (t) REVERT: x 21 LYS cc_start: 0.7876 (ttpt) cc_final: 0.7460 (mmtt) REVERT: x 29 LYS cc_start: 0.6399 (OUTLIER) cc_final: 0.6104 (mmtm) REVERT: x 32 ARG cc_start: 0.7415 (OUTLIER) cc_final: 0.6535 (ttt180) REVERT: x 43 ASN cc_start: 0.8410 (p0) cc_final: 0.8108 (p0) REVERT: x 56 GLN cc_start: 0.8418 (mt0) cc_final: 0.8112 (mt0) REVERT: x 63 THR cc_start: 0.7632 (OUTLIER) cc_final: 0.7130 (p) REVERT: x 66 MET cc_start: 0.8211 (mtt) cc_final: 0.7938 (mtt) REVERT: y 15 GLU cc_start: 0.7501 (OUTLIER) cc_final: 0.6515 (tm-30) REVERT: y 28 MET cc_start: 0.8498 (OUTLIER) cc_final: 0.7558 (ttp) REVERT: y 33 LYS cc_start: 0.8653 (mmmt) cc_final: 0.8331 (tptm) REVERT: y 52 ASN cc_start: 0.8515 (m-40) cc_final: 0.8239 (m-40) REVERT: y 54 MET cc_start: 0.8282 (pp-130) cc_final: 0.7735 (ptm) REVERT: y 55 GLN cc_start: 0.8473 (tt0) cc_final: 0.7999 (tt0) REVERT: y 60 ARG cc_start: 0.8522 (ttp80) cc_final: 0.8212 (ttm110) REVERT: y 70 ASN cc_start: 0.8735 (m110) cc_final: 0.7942 (m110) REVERT: z 17 ARG cc_start: 0.7726 (ttm110) cc_final: 0.7285 (mtt180) REVERT: z 25 LYS cc_start: 0.8415 (tttt) cc_final: 0.8139 (mmtm) REVERT: z 40 LYS cc_start: 0.8388 (mtpt) cc_final: 0.8088 (ttmt) REVERT: 8 405 ARG cc_start: 0.4610 (ttm170) cc_final: 0.4300 (tpp80) REVERT: 8 425 LEU cc_start: 0.3864 (tp) cc_final: 0.3658 (tp) REVERT: 8 432 HIS cc_start: 0.5141 (OUTLIER) cc_final: 0.4763 (m170) REVERT: 8 467 LYS cc_start: 0.4580 (OUTLIER) cc_final: 0.4283 (mtmm) REVERT: 8 473 ARG cc_start: 0.6618 (mtt90) cc_final: 0.6297 (mmt180) REVERT: 8 606 MET cc_start: 0.8268 (ttt) cc_final: 0.7877 (ttt) REVERT: 8 608 HIS cc_start: 0.7128 (p-80) cc_final: 0.6802 (p90) REVERT: 8 609 ILE cc_start: 0.7373 (OUTLIER) cc_final: 0.6947 (mt) REVERT: 8 624 PHE cc_start: 0.8025 (t80) cc_final: 0.7684 (t80) REVERT: 8 681 ARG cc_start: 0.5237 (OUTLIER) cc_final: 0.4993 (ptp-110) REVERT: 8 707 LEU cc_start: 0.3431 (OUTLIER) cc_final: 0.3191 (tp) REVERT: 8 739 ARG cc_start: 0.4979 (OUTLIER) cc_final: 0.4513 (mmm160) REVERT: 5 101 MET cc_start: 0.6508 (tmt) cc_final: 0.6086 (tmt) outliers start: 437 outliers final: 250 residues processed: 1738 average time/residue: 2.1446 time to fit residues: 5429.7518 Evaluate side-chains 1752 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 315 poor density : 1437 time to evaluate : 6.613 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 3 VAL Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 59 LYS Chi-restraints excluded: chain B residue 88 SER Chi-restraints excluded: chain B residue 111 LYS Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 194 GLU Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 220 VAL Chi-restraints excluded: chain B residue 232 HIS Chi-restraints excluded: chain B residue 242 LYS Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 79 LEU Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 108 ASP Chi-restraints excluded: chain C residue 113 SER Chi-restraints excluded: chain C residue 131 ASP Chi-restraints excluded: chain C residue 137 SER Chi-restraints excluded: chain C residue 176 ASP Chi-restraints excluded: chain C residue 197 THR Chi-restraints excluded: chain D residue 7 ASP Chi-restraints excluded: chain D residue 17 THR Chi-restraints excluded: chain D residue 22 ASP Chi-restraints excluded: chain D residue 61 ARG Chi-restraints excluded: chain D residue 72 SER Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 100 MET Chi-restraints excluded: chain D residue 159 LEU Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 175 ILE Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain D residue 184 ASP Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 25 VAL Chi-restraints excluded: chain E residue 30 ARG Chi-restraints excluded: chain E residue 42 GLU Chi-restraints excluded: chain E residue 60 ILE Chi-restraints excluded: chain E residue 79 ILE Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 129 SER Chi-restraints excluded: chain E residue 155 THR Chi-restraints excluded: chain E residue 159 THR Chi-restraints excluded: chain F residue 4 VAL Chi-restraints excluded: chain F residue 133 LEU Chi-restraints excluded: chain G residue 4 ILE Chi-restraints excluded: chain G residue 19 VAL Chi-restraints excluded: chain G residue 72 ILE Chi-restraints excluded: chain H residue 36 ASP Chi-restraints excluded: chain H residue 86 MET Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 11 GLN Chi-restraints excluded: chain J residue 43 GLU Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain K residue 49 ARG Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 104 THR Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 113 MET Chi-restraints excluded: chain K residue 114 LYS Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain L residue 3 LEU Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 84 LYS Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 105 ILE Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 126 ARG Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 24 THR Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 13 ASN Chi-restraints excluded: chain N residue 33 ILE Chi-restraints excluded: chain N residue 56 LYS Chi-restraints excluded: chain O residue 8 ILE Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 47 VAL Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 78 VAL Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain O residue 116 GLN Chi-restraints excluded: chain P residue 5 ILE Chi-restraints excluded: chain P residue 12 GLN Chi-restraints excluded: chain P residue 66 ASN Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 83 SER Chi-restraints excluded: chain P residue 89 ARG Chi-restraints excluded: chain P residue 97 LEU Chi-restraints excluded: chain P residue 104 THR Chi-restraints excluded: chain P residue 110 ILE Chi-restraints excluded: chain P residue 115 ASN Chi-restraints excluded: chain Q residue 51 ARG Chi-restraints excluded: chain Q residue 52 GLN Chi-restraints excluded: chain Q residue 71 GLN Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain R residue 7 SER Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 47 VAL Chi-restraints excluded: chain R residue 49 ILE Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 76 LYS Chi-restraints excluded: chain R residue 79 ARG Chi-restraints excluded: chain R residue 97 LYS Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 6 LYS Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 39 THR Chi-restraints excluded: chain S residue 74 ILE Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 17 SER Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 78 SER Chi-restraints excluded: chain U residue 12 ILE Chi-restraints excluded: chain U residue 21 LYS Chi-restraints excluded: chain U residue 49 VAL Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain U residue 72 ILE Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 11 ARG Chi-restraints excluded: chain W residue 16 SER Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 64 ASP Chi-restraints excluded: chain W residue 82 ILE Chi-restraints excluded: chain X residue 33 LEU Chi-restraints excluded: chain X residue 40 VAL Chi-restraints excluded: chain X residue 61 LYS Chi-restraints excluded: chain X residue 72 ARG Chi-restraints excluded: chain Y residue 37 LEU Chi-restraints excluded: chain Y residue 57 LEU Chi-restraints excluded: chain Z residue 6 LYS Chi-restraints excluded: chain Z residue 17 LEU Chi-restraints excluded: chain Z residue 21 LYS Chi-restraints excluded: chain Z residue 31 ARG Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 57 VAL Chi-restraints excluded: chain a residue 32 LEU Chi-restraints excluded: chain a residue 44 PHE Chi-restraints excluded: chain c residue 14 SER Chi-restraints excluded: chain c residue 23 THR Chi-restraints excluded: chain d residue 24 THR Chi-restraints excluded: chain e residue 19 LYS Chi-restraints excluded: chain e residue 30 ARG Chi-restraints excluded: chain e residue 44 LEU Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 6 SER Chi-restraints excluded: chain f residue 12 ARG Chi-restraints excluded: chain g residue 26 LYS Chi-restraints excluded: chain g residue 111 ILE Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 147 SER Chi-restraints excluded: chain g residue 153 ASP Chi-restraints excluded: chain g residue 167 ASP Chi-restraints excluded: chain g residue 197 ASP Chi-restraints excluded: chain g residue 199 VAL Chi-restraints excluded: chain g residue 220 THR Chi-restraints excluded: chain h residue 26 THR Chi-restraints excluded: chain h residue 45 LYS Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 75 ILE Chi-restraints excluded: chain h residue 111 LEU Chi-restraints excluded: chain h residue 162 ILE Chi-restraints excluded: chain h residue 165 THR Chi-restraints excluded: chain h residue 192 THR Chi-restraints excluded: chain i residue 20 PHE Chi-restraints excluded: chain i residue 40 GLN Chi-restraints excluded: chain i residue 45 LYS Chi-restraints excluded: chain i residue 73 ARG Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 116 GLN Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 146 ARG Chi-restraints excluded: chain i residue 155 VAL Chi-restraints excluded: chain i residue 181 THR Chi-restraints excluded: chain i residue 187 GLU Chi-restraints excluded: chain i residue 190 ASP Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain j residue 11 LEU Chi-restraints excluded: chain j residue 22 SER Chi-restraints excluded: chain j residue 46 VAL Chi-restraints excluded: chain j residue 56 VAL Chi-restraints excluded: chain j residue 94 VAL Chi-restraints excluded: chain j residue 122 ASN Chi-restraints excluded: chain j residue 124 LEU Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain k residue 2 ARG Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 51 ILE Chi-restraints excluded: chain k residue 54 LEU Chi-restraints excluded: chain k residue 89 VAL Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain l residue 4 ARG Chi-restraints excluded: chain l residue 5 ARG Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 47 LEU Chi-restraints excluded: chain l residue 91 VAL Chi-restraints excluded: chain l residue 94 VAL Chi-restraints excluded: chain l residue 115 SER Chi-restraints excluded: chain m residue 12 THR Chi-restraints excluded: chain m residue 51 VAL Chi-restraints excluded: chain m residue 76 GLN Chi-restraints excluded: chain m residue 77 ARG Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain n residue 14 SER Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 61 LEU Chi-restraints excluded: chain n residue 65 ILE Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 52 LEU Chi-restraints excluded: chain o residue 71 LEU Chi-restraints excluded: chain o residue 73 LEU Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain p residue 23 ILE Chi-restraints excluded: chain p residue 26 SER Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 33 THR Chi-restraints excluded: chain p residue 35 THR Chi-restraints excluded: chain p residue 57 LYS Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 72 ASP Chi-restraints excluded: chain p residue 81 ASN Chi-restraints excluded: chain p residue 111 THR Chi-restraints excluded: chain p residue 113 VAL Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 52 VAL Chi-restraints excluded: chain q residue 58 THR Chi-restraints excluded: chain q residue 81 LEU Chi-restraints excluded: chain q residue 123 LYS Chi-restraints excluded: chain r residue 13 LYS Chi-restraints excluded: chain r residue 16 VAL Chi-restraints excluded: chain r residue 19 LEU Chi-restraints excluded: chain r residue 25 VAL Chi-restraints excluded: chain r residue 30 SER Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 66 GLU Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 73 ILE Chi-restraints excluded: chain r residue 74 SER Chi-restraints excluded: chain r residue 83 LEU Chi-restraints excluded: chain r residue 108 THR Chi-restraints excluded: chain s residue 10 GLU Chi-restraints excluded: chain s residue 33 ASP Chi-restraints excluded: chain s residue 55 SER Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain s residue 100 SER Chi-restraints excluded: chain t residue 8 THR Chi-restraints excluded: chain t residue 18 ASP Chi-restraints excluded: chain t residue 24 SER Chi-restraints excluded: chain u residue 18 GLN Chi-restraints excluded: chain u residue 20 VAL Chi-restraints excluded: chain u residue 24 SER Chi-restraints excluded: chain u residue 78 VAL Chi-restraints excluded: chain v residue 22 VAL Chi-restraints excluded: chain v residue 55 ILE Chi-restraints excluded: chain v residue 67 LEU Chi-restraints excluded: chain v residue 74 THR Chi-restraints excluded: chain w residue 18 VAL Chi-restraints excluded: chain w residue 28 THR Chi-restraints excluded: chain x residue 29 LYS Chi-restraints excluded: chain x residue 32 ARG Chi-restraints excluded: chain x residue 35 SER Chi-restraints excluded: chain x residue 38 SER Chi-restraints excluded: chain x residue 58 VAL Chi-restraints excluded: chain x residue 63 THR Chi-restraints excluded: chain x residue 79 THR Chi-restraints excluded: chain y residue 3 ASN Chi-restraints excluded: chain y residue 15 GLU Chi-restraints excluded: chain y residue 23 SER Chi-restraints excluded: chain y residue 28 MET Chi-restraints excluded: chain y residue 80 THR Chi-restraints excluded: chain z residue 16 LEU Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 170 GLU Chi-restraints excluded: chain 8 residue 191 ILE Chi-restraints excluded: chain 8 residue 265 LYS Chi-restraints excluded: chain 8 residue 410 THR Chi-restraints excluded: chain 8 residue 432 HIS Chi-restraints excluded: chain 8 residue 448 ILE Chi-restraints excluded: chain 8 residue 452 THR Chi-restraints excluded: chain 8 residue 461 ILE Chi-restraints excluded: chain 8 residue 467 LYS Chi-restraints excluded: chain 8 residue 602 VAL Chi-restraints excluded: chain 8 residue 609 ILE Chi-restraints excluded: chain 8 residue 622 VAL Chi-restraints excluded: chain 8 residue 626 THR Chi-restraints excluded: chain 8 residue 635 ARG Chi-restraints excluded: chain 8 residue 641 LEU Chi-restraints excluded: chain 8 residue 656 VAL Chi-restraints excluded: chain 8 residue 665 TYR Chi-restraints excluded: chain 8 residue 681 ARG Chi-restraints excluded: chain 8 residue 707 LEU Chi-restraints excluded: chain 8 residue 711 ASP Chi-restraints excluded: chain 8 residue 734 ASP Chi-restraints excluded: chain 8 residue 739 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 661 optimal weight: 10.0000 chunk 427 optimal weight: 0.9980 chunk 638 optimal weight: 2.9990 chunk 322 optimal weight: 4.9990 chunk 210 optimal weight: 0.7980 chunk 207 optimal weight: 3.9990 chunk 680 optimal weight: 20.0000 chunk 728 optimal weight: 3.9990 chunk 528 optimal weight: 0.6980 chunk 99 optimal weight: 0.6980 chunk 840 optimal weight: 0.5980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 117 GLN B 143 ASN D 115 GLN E 127 ASN ** E 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 30 ASN ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 128 ASN O 38 GLN Q 59 GLN Q 72 ASN R 6 GLN ** R 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 12 ASN a 20 ASN b 6 ASN h 25 ASN h 32 ASN h 139 GLN i 74 ASN i 116 GLN j 132 ASN l 142 HIS ** l 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 126 GLN p 15 GLN p 40 ASN q 5 ASN ** q 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 4 GLN s 49 GLN s 60 GLN t 20 ASN ** x 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 432 HIS 8 460 GLN ** 8 604 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 693 ASN ** 8 705 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 720 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8089 moved from start: 0.5759 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.088 167250 Z= 0.178 Angle : 0.656 15.129 249538 Z= 0.350 Chirality : 0.035 0.424 31711 Planarity : 0.006 0.125 13842 Dihedral : 23.979 179.828 82074 Min Nonbonded Distance : 1.853 Molprobity Statistics. All-atom Clashscore : 14.92 Ramachandran Plot: Outliers : 0.23 % Allowed : 4.96 % Favored : 94.81 % Rotamer: Outliers : 5.17 % Allowed : 34.35 % Favored : 60.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.66 (0.10), residues: 6453 helix: 1.17 (0.11), residues: 2343 sheet: -1.39 (0.14), residues: 1160 loop : -1.34 (0.11), residues: 2950 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP 8 196 HIS 0.009 0.001 HIS D 165 PHE 0.039 0.002 PHE h 130 TYR 0.027 0.002 TYR h 42 ARG 0.016 0.001 ARG n 95 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1759 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1482 time to evaluate : 6.665 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 23 GLU cc_start: 0.7545 (mp0) cc_final: 0.7088 (mp0) REVERT: B 97 LYS cc_start: 0.8007 (mtpp) cc_final: 0.7640 (mmpt) REVERT: B 133 ARG cc_start: 0.7676 (ptt-90) cc_final: 0.7351 (ptp90) REVERT: B 145 GLU cc_start: 0.8615 (mt-10) cc_final: 0.8252 (mt-10) REVERT: B 161 TYR cc_start: 0.8368 (p90) cc_final: 0.7837 (p90) REVERT: B 256 LYS cc_start: 0.8560 (mttp) cc_final: 0.7924 (mttt) REVERT: C 11 MET cc_start: 0.8540 (ttm) cc_final: 0.8291 (ttm) REVERT: C 30 GLU cc_start: 0.8397 (mt-10) cc_final: 0.8038 (mm-30) REVERT: C 74 GLU cc_start: 0.7881 (tt0) cc_final: 0.7583 (mp0) REVERT: C 105 LYS cc_start: 0.8486 (mmtt) cc_final: 0.8228 (mmmt) REVERT: C 128 ARG cc_start: 0.8271 (mpp80) cc_final: 0.8062 (mtm-85) REVERT: C 167 ASN cc_start: 0.9097 (t0) cc_final: 0.8858 (t0) REVERT: C 169 ARG cc_start: 0.8488 (ttt90) cc_final: 0.8038 (ttt180) REVERT: D 44 ARG cc_start: 0.8339 (OUTLIER) cc_final: 0.7846 (ptt180) REVERT: D 61 ARG cc_start: 0.8476 (OUTLIER) cc_final: 0.8246 (ptt180) REVERT: D 100 MET cc_start: 0.8634 (OUTLIER) cc_final: 0.8393 (mtt) REVERT: D 111 GLU cc_start: 0.7746 (tm-30) cc_final: 0.7192 (tm-30) REVERT: D 115 GLN cc_start: 0.7317 (mt0) cc_final: 0.6930 (mt0) REVERT: D 144 GLU cc_start: 0.7384 (tt0) cc_final: 0.7019 (mp0) REVERT: D 156 ASN cc_start: 0.7450 (m-40) cc_final: 0.6910 (t0) REVERT: D 188 MET cc_start: 0.8823 (mtt) cc_final: 0.8363 (mtm) REVERT: D 197 GLU cc_start: 0.7189 (tt0) cc_final: 0.6943 (mt-10) REVERT: E 30 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.7936 (ptt90) REVERT: E 32 GLU cc_start: 0.8182 (mt-10) cc_final: 0.7922 (mm-30) REVERT: E 56 ASP cc_start: 0.7910 (t0) cc_final: 0.7493 (t0) REVERT: E 72 LYS cc_start: 0.7750 (pttt) cc_final: 0.7520 (ptpp) REVERT: E 85 ILE cc_start: 0.8391 (tp) cc_final: 0.8155 (tt) REVERT: E 98 GLU cc_start: 0.7629 (mt-10) cc_final: 0.7278 (mt-10) REVERT: E 115 ARG cc_start: 0.4803 (mmp80) cc_final: 0.4549 (mmp-170) REVERT: E 144 ASP cc_start: 0.7679 (m-30) cc_final: 0.7219 (p0) REVERT: E 145 LYS cc_start: 0.6626 (mmtt) cc_final: 0.6235 (tmmm) REVERT: E 165 GLU cc_start: 0.8566 (mp0) cc_final: 0.8185 (mp0) REVERT: F 101 ASN cc_start: 0.7524 (p0) cc_final: 0.7025 (p0) REVERT: F 115 HIS cc_start: 0.7590 (t70) cc_final: 0.7357 (t-170) REVERT: F 153 ARG cc_start: 0.8148 (mtp-110) cc_final: 0.7682 (mtp85) REVERT: G 6 LEU cc_start: 0.6751 (mt) cc_final: 0.6370 (mt) REVERT: H 86 MET cc_start: 0.3546 (OUTLIER) cc_final: 0.3217 (ptp) REVERT: I 10 LEU cc_start: 0.1442 (OUTLIER) cc_final: 0.0918 (tm) REVERT: I 116 MET cc_start: 0.0430 (mmt) cc_final: 0.0097 (ttt) REVERT: J 1 MET cc_start: 0.6716 (ptp) cc_final: 0.5820 (mmt) REVERT: J 43 GLU cc_start: 0.8623 (OUTLIER) cc_final: 0.8273 (mp0) REVERT: J 57 LEU cc_start: 0.8244 (OUTLIER) cc_final: 0.7784 (mp) REVERT: J 92 MET cc_start: 0.8886 (mmm) cc_final: 0.8578 (tpt) REVERT: J 95 ARG cc_start: 0.7735 (ttm-80) cc_final: 0.7001 (ttp-170) REVERT: K 51 LYS cc_start: 0.7709 (mttt) cc_final: 0.7308 (mmmt) REVERT: K 53 LYS cc_start: 0.8179 (mtmm) cc_final: 0.7467 (mmtm) REVERT: K 56 ASP cc_start: 0.7814 (m-30) cc_final: 0.7475 (m-30) REVERT: K 105 ARG cc_start: 0.8087 (mtp85) cc_final: 0.7559 (mmt-90) REVERT: K 113 MET cc_start: 0.8168 (OUTLIER) cc_final: 0.7764 (mmm) REVERT: K 114 LYS cc_start: 0.7873 (OUTLIER) cc_final: 0.7616 (ttpt) REVERT: L 7 SER cc_start: 0.8911 (OUTLIER) cc_final: 0.8706 (t) REVERT: L 118 THR cc_start: 0.7812 (OUTLIER) cc_final: 0.7447 (t) REVERT: L 143 GLU cc_start: 0.7674 (pm20) cc_final: 0.7363 (pm20) REVERT: M 6 ARG cc_start: 0.7784 (mmm-85) cc_final: 0.7451 (mtp-110) REVERT: M 12 MET cc_start: 0.8184 (OUTLIER) cc_final: 0.7860 (mmm) REVERT: M 88 ASN cc_start: 0.8522 (OUTLIER) cc_final: 0.8129 (t0) REVERT: M 97 GLN cc_start: 0.8819 (mp10) cc_final: 0.8311 (mp10) REVERT: M 131 VAL cc_start: 0.9422 (m) cc_final: 0.9180 (p) REVERT: N 107 ASN cc_start: 0.9061 (t0) cc_final: 0.8582 (t0) REVERT: N 112 TYR cc_start: 0.8420 (m-80) cc_final: 0.8177 (m-80) REVERT: O 46 GLU cc_start: 0.7741 (mt-10) cc_final: 0.7053 (tp30) REVERT: O 104 GLN cc_start: 0.8239 (tm-30) cc_final: 0.7919 (tm-30) REVERT: O 116 GLN cc_start: 0.7087 (OUTLIER) cc_final: 0.6504 (pm20) REVERT: P 7 GLN cc_start: 0.7893 (tp40) cc_final: 0.7453 (tm-30) REVERT: P 29 LYS cc_start: 0.8541 (mmtp) cc_final: 0.8226 (mmtm) REVERT: P 63 LYS cc_start: 0.8744 (ptmt) cc_final: 0.8477 (ptmm) REVERT: P 89 ARG cc_start: 0.8052 (OUTLIER) cc_final: 0.7085 (mmp80) REVERT: P 111 LYS cc_start: 0.7819 (mmtt) cc_final: 0.7074 (ttpt) REVERT: Q 19 LYS cc_start: 0.8518 (ttpp) cc_final: 0.8030 (ttpp) REVERT: Q 47 TYR cc_start: 0.9054 (t80) cc_final: 0.8653 (t80) REVERT: Q 52 GLN cc_start: 0.8655 (OUTLIER) cc_final: 0.8437 (mt0) REVERT: Q 71 GLN cc_start: 0.8275 (OUTLIER) cc_final: 0.6888 (mp10) REVERT: R 10 LYS cc_start: 0.9027 (OUTLIER) cc_final: 0.8718 (ptpp) REVERT: R 31 GLU cc_start: 0.8260 (OUTLIER) cc_final: 0.7951 (mt-10) REVERT: R 34 GLU cc_start: 0.7722 (mt-10) cc_final: 0.6948 (mp0) REVERT: R 60 LYS cc_start: 0.8003 (mttt) cc_final: 0.7491 (mmtt) REVERT: R 62 GLU cc_start: 0.7310 (tp30) cc_final: 0.6804 (tp30) REVERT: R 76 LYS cc_start: 0.8941 (OUTLIER) cc_final: 0.8627 (mttt) REVERT: S 2 GLU cc_start: 0.7878 (mt-10) cc_final: 0.7357 (mp0) REVERT: S 45 VAL cc_start: 0.8354 (t) cc_final: 0.7930 (m) REVERT: S 48 LYS cc_start: 0.8355 (tttm) cc_final: 0.7950 (tttp) REVERT: S 59 GLU cc_start: 0.8166 (mt-10) cc_final: 0.7768 (mt-10) REVERT: S 62 ASP cc_start: 0.8354 (m-30) cc_final: 0.7843 (m-30) REVERT: S 99 ARG cc_start: 0.8621 (OUTLIER) cc_final: 0.6611 (mtp85) REVERT: T 28 ASN cc_start: 0.7479 (m110) cc_final: 0.6749 (t0) REVERT: T 49 LYS cc_start: 0.7781 (mmtp) cc_final: 0.7389 (tppt) REVERT: T 87 LEU cc_start: 0.8675 (mt) cc_final: 0.8473 (mt) REVERT: U 6 ARG cc_start: 0.7432 (mtt180) cc_final: 0.6748 (mtt180) REVERT: U 7 ARG cc_start: 0.7701 (ptp-170) cc_final: 0.7019 (ptm-80) REVERT: U 81 ASP cc_start: 0.7771 (t0) cc_final: 0.7017 (t0) REVERT: U 98 SER cc_start: 0.8793 (t) cc_final: 0.8286 (p) REVERT: V 1 MET cc_start: 0.5589 (OUTLIER) cc_final: 0.5155 (pmm) REVERT: V 2 PHE cc_start: 0.7776 (m-80) cc_final: 0.7177 (m-80) REVERT: V 7 GLU cc_start: 0.7999 (mp0) cc_final: 0.7707 (mp0) REVERT: V 24 ASN cc_start: 0.8748 (m-40) cc_final: 0.7919 (t0) REVERT: V 43 ASP cc_start: 0.8354 (t70) cc_final: 0.7915 (t0) REVERT: V 49 ASN cc_start: 0.7955 (m110) cc_final: 0.7751 (m110) REVERT: V 69 GLU cc_start: 0.7718 (mt-10) cc_final: 0.6934 (pm20) REVERT: V 73 LYS cc_start: 0.8386 (mttt) cc_final: 0.8004 (mtpp) REVERT: W 14 ARG cc_start: 0.9023 (mtm-85) cc_final: 0.8693 (mtm180) REVERT: W 56 ASP cc_start: 0.8570 (p0) cc_final: 0.7886 (p0) REVERT: W 62 LYS cc_start: 0.8897 (OUTLIER) cc_final: 0.8619 (mtmm) REVERT: W 78 LYS cc_start: 0.8850 (mptt) cc_final: 0.7997 (mmtt) REVERT: X 20 HIS cc_start: 0.7859 (t-90) cc_final: 0.7572 (t70) REVERT: X 32 ASN cc_start: 0.8767 (t0) cc_final: 0.8135 (t0) REVERT: X 72 ARG cc_start: 0.7347 (OUTLIER) cc_final: 0.6932 (mpp80) REVERT: Y 13 GLU cc_start: 0.7947 (tt0) cc_final: 0.7587 (tt0) REVERT: Y 17 GLU cc_start: 0.8508 (tp30) cc_final: 0.8059 (tp30) REVERT: Y 27 ASN cc_start: 0.8090 (m-40) cc_final: 0.7802 (m-40) REVERT: Y 58 ASN cc_start: 0.6886 (OUTLIER) cc_final: 0.6576 (t0) REVERT: Z 6 LYS cc_start: 0.8113 (OUTLIER) cc_final: 0.7561 (tppt) REVERT: a 13 THR cc_start: 0.8544 (m) cc_final: 0.8157 (p) REVERT: c 35 GLU cc_start: 0.7448 (mt-10) cc_final: 0.7207 (tt0) REVERT: c 37 LYS cc_start: 0.8870 (mtpt) cc_final: 0.8370 (mtpm) REVERT: c 51 GLU cc_start: 0.6131 (OUTLIER) cc_final: 0.4994 (tm-30) REVERT: d 12 ARG cc_start: 0.8383 (ttp80) cc_final: 0.8038 (ttt-90) REVERT: e 19 LYS cc_start: 0.8001 (OUTLIER) cc_final: 0.7720 (ttpt) REVERT: e 28 ASN cc_start: 0.8794 (m110) cc_final: 0.8434 (m-40) REVERT: e 52 LYS cc_start: 0.8275 (ttpt) cc_final: 0.8033 (tppp) REVERT: f 19 ARG cc_start: 0.8540 (mtt180) cc_final: 0.8256 (mtt180) REVERT: f 30 GLU cc_start: 0.7874 (tp30) cc_final: 0.7178 (tp30) REVERT: f 36 ARG cc_start: 0.8839 (ttp80) cc_final: 0.7933 (ttt180) REVERT: g 7 ARG cc_start: 0.6341 (ppp80) cc_final: 0.5777 (pmt-80) REVERT: g 26 LYS cc_start: 0.7958 (OUTLIER) cc_final: 0.7598 (mttt) REVERT: g 27 MET cc_start: 0.7962 (mmm) cc_final: 0.7571 (mmt) REVERT: g 56 GLU cc_start: 0.7874 (tp30) cc_final: 0.7588 (tp30) REVERT: g 59 LYS cc_start: 0.7694 (tttt) cc_final: 0.7338 (mmtt) REVERT: g 78 GLU cc_start: 0.7628 (tp30) cc_final: 0.7203 (pm20) REVERT: g 112 LYS cc_start: 0.7445 (ttmt) cc_final: 0.6882 (mmtm) REVERT: g 126 PHE cc_start: 0.1747 (OUTLIER) cc_final: 0.1457 (m-80) REVERT: g 165 ASP cc_start: 0.6062 (t70) cc_final: 0.5514 (t70) REVERT: g 167 ASP cc_start: 0.6809 (OUTLIER) cc_final: 0.6561 (p0) REVERT: g 200 ILE cc_start: 0.8335 (mt) cc_final: 0.8041 (mm) REVERT: h 26 THR cc_start: 0.8206 (OUTLIER) cc_final: 0.7855 (p) REVERT: h 42 TYR cc_start: 0.8482 (t80) cc_final: 0.7825 (t80) REVERT: h 45 LYS cc_start: 0.7832 (OUTLIER) cc_final: 0.6988 (tmmm) REVERT: h 49 LYS cc_start: 0.8106 (mttp) cc_final: 0.7759 (mmtm) REVERT: h 110 GLU cc_start: 0.7587 (mp0) cc_final: 0.7303 (mp0) REVERT: h 111 LEU cc_start: 0.8052 (OUTLIER) cc_final: 0.7707 (mm) REVERT: h 127 ARG cc_start: 0.7502 (mtm-85) cc_final: 0.7279 (ptp-110) REVERT: h 131 ARG cc_start: 0.7853 (OUTLIER) cc_final: 0.7500 (mtt180) REVERT: h 134 MET cc_start: 0.7802 (mtm) cc_final: 0.7597 (mtp) REVERT: h 135 LYS cc_start: 0.7303 (ttpp) cc_final: 0.6978 (mmmt) REVERT: h 147 LYS cc_start: 0.8156 (mmtt) cc_final: 0.7770 (mmmm) REVERT: h 162 ILE cc_start: 0.8505 (OUTLIER) cc_final: 0.8288 (mp) REVERT: i 73 ARG cc_start: 0.8431 (OUTLIER) cc_final: 0.7674 (mmm160) REVERT: i 103 TYR cc_start: 0.8144 (t80) cc_final: 0.7520 (t80) REVERT: i 151 LYS cc_start: 0.8062 (pttt) cc_final: 0.7512 (mmmt) REVERT: j 26 LYS cc_start: 0.8645 (tttt) cc_final: 0.8283 (tptt) REVERT: j 48 PHE cc_start: 0.8863 (p90) cc_final: 0.8652 (p90) REVERT: j 73 ASN cc_start: 0.8442 (m-40) cc_final: 0.7616 (m-40) REVERT: j 77 ASN cc_start: 0.8042 (OUTLIER) cc_final: 0.7760 (m110) REVERT: j 93 ARG cc_start: 0.8504 (mtm-85) cc_final: 0.8249 (mtm110) REVERT: j 138 ARG cc_start: 0.8473 (mtt-85) cc_final: 0.8169 (mtt90) REVERT: j 149 SER cc_start: 0.7662 (p) cc_final: 0.7133 (p) REVERT: j 151 GLU cc_start: 0.8023 (pm20) cc_final: 0.7795 (pm20) REVERT: j 162 GLU cc_start: 0.8443 (mt-10) cc_final: 0.7699 (mm-30) REVERT: k 2 ARG cc_start: 0.7679 (OUTLIER) cc_final: 0.7185 (ptt-90) REVERT: k 35 LYS cc_start: 0.7674 (mtmt) cc_final: 0.7366 (mtmt) REVERT: k 42 TRP cc_start: 0.7320 (m-10) cc_final: 0.7044 (m-10) REVERT: k 92 THR cc_start: 0.7783 (OUTLIER) cc_final: 0.7253 (p) REVERT: l 4 ARG cc_start: 0.7704 (OUTLIER) cc_final: 0.7244 (ptm-80) REVERT: l 5 ARG cc_start: 0.7440 (OUTLIER) cc_final: 0.6379 (tpp80) REVERT: l 23 LEU cc_start: 0.8449 (OUTLIER) cc_final: 0.8095 (tm) REVERT: l 41 SER cc_start: 0.8285 (t) cc_final: 0.8071 (m) REVERT: l 110 LYS cc_start: 0.8088 (mmmt) cc_final: 0.7864 (mmpt) REVERT: l 139 GLU cc_start: 0.8482 (mm-30) cc_final: 0.8222 (mm-30) REVERT: l 143 ARG cc_start: 0.7623 (mmt90) cc_final: 0.7357 (mtt90) REVERT: m 72 VAL cc_start: 0.8938 (t) cc_final: 0.8667 (p) REVERT: m 114 ARG cc_start: 0.6990 (ttp80) cc_final: 0.6477 (mmm-85) REVERT: m 128 TYR cc_start: 0.8794 (m-10) cc_final: 0.8565 (m-10) REVERT: n 46 MET cc_start: 0.7746 (mmm) cc_final: 0.7516 (mpp) REVERT: n 61 LEU cc_start: 0.6935 (OUTLIER) cc_final: 0.6659 (pp) REVERT: n 128 SER cc_start: 0.8458 (t) cc_final: 0.8116 (p) REVERT: o 16 ARG cc_start: 0.7878 (ttm110) cc_final: 0.7393 (mtp85) REVERT: o 31 ARG cc_start: 0.8048 (ttp-170) cc_final: 0.7632 (ptm160) REVERT: o 78 GLU cc_start: 0.8008 (tt0) cc_final: 0.7044 (pp20) REVERT: o 83 THR cc_start: 0.6179 (OUTLIER) cc_final: 0.5755 (m) REVERT: p 15 GLN cc_start: 0.7691 (tt0) cc_final: 0.7316 (tm-30) REVERT: p 81 ASN cc_start: 0.6843 (m-40) cc_final: 0.6258 (p0) REVERT: p 83 GLU cc_start: 0.7282 (pm20) cc_final: 0.6893 (pm20) REVERT: q 51 LYS cc_start: 0.7823 (mmtm) cc_final: 0.7571 (mmtm) REVERT: q 76 GLU cc_start: 0.7741 (tm-30) cc_final: 0.6449 (tm-30) REVERT: q 123 LYS cc_start: 0.7946 (OUTLIER) cc_final: 0.7567 (mmmt) REVERT: r 66 GLU cc_start: 0.8473 (mm-30) cc_final: 0.8088 (tp30) REVERT: r 72 GLU cc_start: 0.8094 (OUTLIER) cc_final: 0.7673 (tm-30) REVERT: s 10 GLU cc_start: 0.8425 (OUTLIER) cc_final: 0.8065 (mm-30) REVERT: s 26 GLU cc_start: 0.8216 (tt0) cc_final: 0.7764 (tt0) REVERT: s 30 ILE cc_start: 0.7134 (mp) cc_final: 0.6787 (mm) REVERT: s 33 ASP cc_start: 0.6798 (OUTLIER) cc_final: 0.6530 (m-30) REVERT: s 43 ASN cc_start: 0.7964 (m110) cc_final: 0.7686 (m110) REVERT: s 46 LEU cc_start: 0.7580 (mm) cc_final: 0.7343 (mm) REVERT: s 49 GLN cc_start: 0.7857 (mt0) cc_final: 0.7563 (mt0) REVERT: s 90 ARG cc_start: 0.7960 (mtm-85) cc_final: 0.7621 (mtm180) REVERT: s 97 LYS cc_start: 0.8416 (ptmt) cc_final: 0.8111 (pttp) REVERT: t 17 ARG cc_start: 0.6377 (mpp80) cc_final: 0.5947 (pmm-80) REVERT: t 26 GLU cc_start: 0.8138 (mp0) cc_final: 0.7680 (mp0) REVERT: t 37 ASN cc_start: 0.8994 (m-40) cc_final: 0.8760 (m110) REVERT: t 53 ARG cc_start: 0.8356 (ttm-80) cc_final: 0.7808 (ttp-170) REVERT: t 72 ARG cc_start: 0.7509 (ptm-80) cc_final: 0.6906 (ptt90) REVERT: t 80 GLN cc_start: 0.7306 (tm130) cc_final: 0.6837 (tm-30) REVERT: t 83 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7399 (tt0) REVERT: u 56 ARG cc_start: 0.8183 (mmm160) cc_final: 0.7802 (mmt-90) REVERT: u 77 GLU cc_start: 0.7041 (tm-30) cc_final: 0.6746 (tm-30) REVERT: v 6 ARG cc_start: 0.7138 (mtp-110) cc_final: 0.6791 (mtp-110) REVERT: v 18 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7531 (tp30) REVERT: v 34 TYR cc_start: 0.8862 (m-80) cc_final: 0.8615 (m-80) REVERT: v 46 VAL cc_start: 0.8790 (t) cc_final: 0.8447 (m) REVERT: v 55 ILE cc_start: 0.8271 (OUTLIER) cc_final: 0.7877 (mt) REVERT: w 26 ILE cc_start: 0.8139 (pt) cc_final: 0.7820 (mp) REVERT: w 32 TYR cc_start: 0.8763 (m-80) cc_final: 0.8512 (m-80) REVERT: x 4 SER cc_start: 0.8691 (m) cc_final: 0.8340 (t) REVERT: x 21 LYS cc_start: 0.7630 (ttpt) cc_final: 0.7217 (mmtt) REVERT: x 32 ARG cc_start: 0.7222 (ttp80) cc_final: 0.6444 (ttt180) REVERT: x 56 GLN cc_start: 0.8264 (mt0) cc_final: 0.7953 (mt0) REVERT: x 63 THR cc_start: 0.7866 (OUTLIER) cc_final: 0.7213 (p) REVERT: x 66 MET cc_start: 0.8149 (mtt) cc_final: 0.7830 (mtt) REVERT: y 15 GLU cc_start: 0.7635 (OUTLIER) cc_final: 0.6803 (tm-30) REVERT: y 33 LYS cc_start: 0.8657 (mmmt) cc_final: 0.8401 (mmmm) REVERT: y 54 MET cc_start: 0.8151 (pp-130) cc_final: 0.7676 (ptm) REVERT: y 55 GLN cc_start: 0.8553 (tt0) cc_final: 0.8134 (tt0) REVERT: y 70 ASN cc_start: 0.8660 (m110) cc_final: 0.7777 (m110) REVERT: y 75 HIS cc_start: 0.8961 (m-70) cc_final: 0.8427 (m90) REVERT: z 17 ARG cc_start: 0.7606 (ttm110) cc_final: 0.7172 (mmt180) REVERT: z 40 LYS cc_start: 0.8262 (mtpt) cc_final: 0.8052 (ttmt) REVERT: 8 405 ARG cc_start: 0.4967 (ttm170) cc_final: 0.4372 (tpp80) REVERT: 8 432 HIS cc_start: 0.5139 (OUTLIER) cc_final: 0.4738 (m170) REVERT: 8 473 ARG cc_start: 0.6613 (mtt90) cc_final: 0.6346 (mmt180) REVERT: 8 606 MET cc_start: 0.8191 (ttt) cc_final: 0.7944 (ttt) REVERT: 8 609 ILE cc_start: 0.7454 (OUTLIER) cc_final: 0.6999 (mt) REVERT: 8 624 PHE cc_start: 0.7996 (t80) cc_final: 0.7648 (t80) REVERT: 8 651 ARG cc_start: 0.6332 (mtt90) cc_final: 0.5897 (mtt-85) REVERT: 8 734 ASP cc_start: 0.6023 (m-30) cc_final: 0.5283 (t0) REVERT: 8 739 ARG cc_start: 0.5266 (OUTLIER) cc_final: 0.4957 (mmm160) REVERT: 5 101 MET cc_start: 0.5272 (tmt) cc_final: 0.4992 (tmt) outliers start: 277 outliers final: 143 residues processed: 1632 average time/residue: 2.2247 time to fit residues: 5273.7297 Evaluate side-chains 1612 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 199 poor density : 1413 time to evaluate : 6.696 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 59 LYS Chi-restraints excluded: chain B residue 88 SER Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 194 GLU Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 220 VAL Chi-restraints excluded: chain B residue 242 LYS Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 108 ASP Chi-restraints excluded: chain C residue 176 ASP Chi-restraints excluded: chain D residue 44 ARG Chi-restraints excluded: chain D residue 61 ARG Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 100 MET Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 30 ARG Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 111 ILE Chi-restraints excluded: chain E residue 129 SER Chi-restraints excluded: chain E residue 130 MET Chi-restraints excluded: chain E residue 132 VAL Chi-restraints excluded: chain F residue 4 VAL Chi-restraints excluded: chain F residue 133 LEU Chi-restraints excluded: chain F residue 169 VAL Chi-restraints excluded: chain G residue 19 VAL Chi-restraints excluded: chain H residue 86 MET Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain J residue 43 GLU Chi-restraints excluded: chain J residue 57 LEU Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 113 MET Chi-restraints excluded: chain K residue 114 LYS Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 84 LYS Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 95 LEU Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 13 ASN Chi-restraints excluded: chain N residue 56 LYS Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 116 GLN Chi-restraints excluded: chain P residue 12 GLN Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 83 SER Chi-restraints excluded: chain P residue 89 ARG Chi-restraints excluded: chain P residue 104 THR Chi-restraints excluded: chain P residue 115 ASN Chi-restraints excluded: chain Q residue 51 ARG Chi-restraints excluded: chain Q residue 52 GLN Chi-restraints excluded: chain Q residue 71 GLN Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 31 GLU Chi-restraints excluded: chain R residue 49 ILE Chi-restraints excluded: chain R residue 76 LYS Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 74 ILE Chi-restraints excluded: chain S residue 99 ARG Chi-restraints excluded: chain T residue 2 ILE Chi-restraints excluded: chain T residue 27 SER Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 82 ILE Chi-restraints excluded: chain X residue 33 LEU Chi-restraints excluded: chain X residue 40 VAL Chi-restraints excluded: chain X residue 72 ARG Chi-restraints excluded: chain Y residue 57 LEU Chi-restraints excluded: chain Y residue 58 ASN Chi-restraints excluded: chain Z residue 6 LYS Chi-restraints excluded: chain Z residue 17 LEU Chi-restraints excluded: chain a residue 32 LEU Chi-restraints excluded: chain a residue 44 PHE Chi-restraints excluded: chain b residue 11 SER Chi-restraints excluded: chain c residue 14 SER Chi-restraints excluded: chain c residue 23 THR Chi-restraints excluded: chain c residue 51 GLU Chi-restraints excluded: chain e residue 19 LYS Chi-restraints excluded: chain e residue 44 LEU Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain g residue 26 LYS Chi-restraints excluded: chain g residue 126 PHE Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 153 ASP Chi-restraints excluded: chain g residue 154 MET Chi-restraints excluded: chain g residue 167 ASP Chi-restraints excluded: chain g residue 220 THR Chi-restraints excluded: chain h residue 26 THR Chi-restraints excluded: chain h residue 45 LYS Chi-restraints excluded: chain h residue 111 LEU Chi-restraints excluded: chain h residue 131 ARG Chi-restraints excluded: chain h residue 162 ILE Chi-restraints excluded: chain h residue 165 THR Chi-restraints excluded: chain h residue 192 THR Chi-restraints excluded: chain i residue 73 ARG Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain j residue 22 SER Chi-restraints excluded: chain j residue 46 VAL Chi-restraints excluded: chain j residue 77 ASN Chi-restraints excluded: chain j residue 94 VAL Chi-restraints excluded: chain j residue 122 ASN Chi-restraints excluded: chain j residue 124 LEU Chi-restraints excluded: chain k residue 2 ARG Chi-restraints excluded: chain k residue 51 ILE Chi-restraints excluded: chain k residue 54 LEU Chi-restraints excluded: chain k residue 62 MET Chi-restraints excluded: chain k residue 89 VAL Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain l residue 4 ARG Chi-restraints excluded: chain l residue 5 ARG Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 47 LEU Chi-restraints excluded: chain l residue 91 VAL Chi-restraints excluded: chain l residue 94 VAL Chi-restraints excluded: chain m residue 2 SER Chi-restraints excluded: chain m residue 12 THR Chi-restraints excluded: chain m residue 51 VAL Chi-restraints excluded: chain m residue 76 GLN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 61 LEU Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain n residue 130 ARG Chi-restraints excluded: chain o residue 36 VAL Chi-restraints excluded: chain o residue 71 LEU Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain p residue 23 ILE Chi-restraints excluded: chain p residue 26 SER Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 35 THR Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 111 THR Chi-restraints excluded: chain q residue 5 ASN Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 52 VAL Chi-restraints excluded: chain q residue 123 LYS Chi-restraints excluded: chain r residue 13 LYS Chi-restraints excluded: chain r residue 16 VAL Chi-restraints excluded: chain r residue 19 LEU Chi-restraints excluded: chain r residue 30 SER Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 108 THR Chi-restraints excluded: chain s residue 10 GLU Chi-restraints excluded: chain s residue 33 ASP Chi-restraints excluded: chain s residue 55 SER Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain t residue 18 ASP Chi-restraints excluded: chain u residue 24 SER Chi-restraints excluded: chain u residue 78 VAL Chi-restraints excluded: chain v residue 55 ILE Chi-restraints excluded: chain v residue 67 LEU Chi-restraints excluded: chain v residue 68 SER Chi-restraints excluded: chain v residue 74 THR Chi-restraints excluded: chain v residue 75 LEU Chi-restraints excluded: chain w residue 30 LYS Chi-restraints excluded: chain x residue 38 SER Chi-restraints excluded: chain x residue 63 THR Chi-restraints excluded: chain y residue 3 ASN Chi-restraints excluded: chain y residue 15 GLU Chi-restraints excluded: chain y residue 23 SER Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 191 ILE Chi-restraints excluded: chain 8 residue 265 LYS Chi-restraints excluded: chain 8 residue 410 THR Chi-restraints excluded: chain 8 residue 432 HIS Chi-restraints excluded: chain 8 residue 602 VAL Chi-restraints excluded: chain 8 residue 609 ILE Chi-restraints excluded: chain 8 residue 635 ARG Chi-restraints excluded: chain 8 residue 641 LEU Chi-restraints excluded: chain 8 residue 656 VAL Chi-restraints excluded: chain 8 residue 665 TYR Chi-restraints excluded: chain 8 residue 681 ARG Chi-restraints excluded: chain 8 residue 711 ASP Chi-restraints excluded: chain 8 residue 739 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 973 optimal weight: 6.9990 chunk 1024 optimal weight: 5.9990 chunk 935 optimal weight: 5.9990 chunk 996 optimal weight: 6.9990 chunk 600 optimal weight: 20.0000 chunk 434 optimal weight: 6.9990 chunk 782 optimal weight: 6.9990 chunk 305 optimal weight: 5.9990 chunk 900 optimal weight: 6.9990 chunk 942 optimal weight: 5.9990 chunk 993 optimal weight: 5.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 117 GLN C 126 ASN E 27 GLN E 127 ASN F 30 ASN ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 104 ASN ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 128 ASN ** K 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 38 GLN Q 59 GLN Q 72 ASN R 6 GLN ** U 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 12 ASN Y 25 GLN a 20 ASN a 41 HIS h 25 ASN h 32 ASN h 139 GLN i 116 GLN ** l 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 126 GLN o 64 GLN p 40 ASN q 5 ASN s 60 GLN t 20 ASN t 62 GLN w 31 ASN ** x 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 13 GLN ** y 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 432 HIS 8 460 GLN ** 8 604 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 720 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8243 moved from start: 0.5891 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.012 0.144 167250 Z= 0.736 Angle : 0.954 16.162 249538 Z= 0.480 Chirality : 0.053 0.473 31711 Planarity : 0.008 0.154 13842 Dihedral : 23.980 179.532 82063 Min Nonbonded Distance : 1.671 Molprobity Statistics. All-atom Clashscore : 15.23 Ramachandran Plot: Outliers : 0.23 % Allowed : 6.52 % Favored : 93.24 % Rotamer: Outliers : 6.87 % Allowed : 33.26 % Favored : 59.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.19 (0.10), residues: 6453 helix: 0.51 (0.10), residues: 2368 sheet: -1.43 (0.14), residues: 1136 loop : -1.57 (0.11), residues: 2949 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.003 TRP 8 196 HIS 0.010 0.002 HIS O 29 PHE 0.041 0.003 PHE h 130 TYR 0.032 0.004 TYR D 101 ARG 0.016 0.001 ARG v 27 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1832 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 368 poor density : 1464 time to evaluate : 6.550 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 97 LYS cc_start: 0.8145 (OUTLIER) cc_final: 0.7735 (mmpt) REVERT: B 100 GLU cc_start: 0.8232 (tt0) cc_final: 0.7880 (tt0) REVERT: B 145 GLU cc_start: 0.8579 (mt-10) cc_final: 0.8134 (mt-10) REVERT: B 256 LYS cc_start: 0.8693 (mttp) cc_final: 0.7905 (mttt) REVERT: C 11 MET cc_start: 0.8923 (OUTLIER) cc_final: 0.8460 (ttp) REVERT: C 30 GLU cc_start: 0.8459 (mt-10) cc_final: 0.8087 (mm-30) REVERT: C 64 GLU cc_start: 0.7692 (mt-10) cc_final: 0.7247 (mt-10) REVERT: C 74 GLU cc_start: 0.8032 (tt0) cc_final: 0.7620 (OUTLIER) REVERT: D 61 ARG cc_start: 0.8607 (OUTLIER) cc_final: 0.8407 (ptt180) REVERT: D 74 LYS cc_start: 0.9169 (OUTLIER) cc_final: 0.8929 (pttt) REVERT: D 100 MET cc_start: 0.8705 (mtt) cc_final: 0.8432 (mtt) REVERT: D 144 GLU cc_start: 0.7717 (tt0) cc_final: 0.7461 (mm-30) REVERT: D 188 MET cc_start: 0.8834 (mtt) cc_final: 0.8448 (mtm) REVERT: D 197 GLU cc_start: 0.7219 (tt0) cc_final: 0.6744 (tt0) REVERT: E 30 ARG cc_start: 0.8536 (OUTLIER) cc_final: 0.7998 (ptt90) REVERT: E 32 GLU cc_start: 0.8152 (mt-10) cc_final: 0.7937 (mm-30) REVERT: E 56 ASP cc_start: 0.7337 (t0) cc_final: 0.7009 (t0) REVERT: E 85 ILE cc_start: 0.8536 (tp) cc_final: 0.8252 (tt) REVERT: E 98 GLU cc_start: 0.7594 (mt-10) cc_final: 0.7275 (mt-10) REVERT: E 144 ASP cc_start: 0.7371 (m-30) cc_final: 0.6896 (p0) REVERT: E 145 LYS cc_start: 0.6719 (mmtt) cc_final: 0.6259 (tmmm) REVERT: E 165 GLU cc_start: 0.8324 (mp0) cc_final: 0.8089 (mp0) REVERT: F 101 ASN cc_start: 0.7543 (p0) cc_final: 0.6933 (p0) REVERT: F 153 ARG cc_start: 0.8055 (mtp-110) cc_final: 0.7536 (mtp85) REVERT: G 6 LEU cc_start: 0.6574 (mt) cc_final: 0.6244 (mt) REVERT: H 86 MET cc_start: 0.3085 (mmm) cc_final: 0.2686 (pmt) REVERT: J 1 MET cc_start: 0.6964 (ptp) cc_final: 0.5937 (mmt) REVERT: J 43 GLU cc_start: 0.8635 (OUTLIER) cc_final: 0.8334 (mp0) REVERT: J 95 ARG cc_start: 0.7701 (ttm-80) cc_final: 0.6876 (ttt-90) REVERT: K 7 MET cc_start: 0.8544 (mtt) cc_final: 0.8301 (mtt) REVERT: K 51 LYS cc_start: 0.7988 (mttt) cc_final: 0.7520 (mmmt) REVERT: K 53 LYS cc_start: 0.8145 (mtmm) cc_final: 0.7752 (mmtm) REVERT: L 54 GLN cc_start: 0.9051 (tt0) cc_final: 0.8732 (tt0) REVERT: L 118 THR cc_start: 0.7524 (OUTLIER) cc_final: 0.7180 (t) REVERT: L 143 GLU cc_start: 0.7905 (pm20) cc_final: 0.7650 (pm20) REVERT: M 12 MET cc_start: 0.8339 (OUTLIER) cc_final: 0.7968 (mmm) REVERT: M 97 GLN cc_start: 0.8921 (mp10) cc_final: 0.8499 (mp10) REVERT: N 35 LYS cc_start: 0.8917 (tttt) cc_final: 0.8700 (ttpt) REVERT: N 82 GLU cc_start: 0.8682 (OUTLIER) cc_final: 0.7495 (mp0) REVERT: N 107 ASN cc_start: 0.9121 (t0) cc_final: 0.8561 (t0) REVERT: N 112 TYR cc_start: 0.8691 (m-80) cc_final: 0.8453 (m-80) REVERT: O 116 GLN cc_start: 0.7102 (OUTLIER) cc_final: 0.6186 (pm20) REVERT: P 7 GLN cc_start: 0.7961 (tp40) cc_final: 0.7513 (tm-30) REVERT: P 24 ASP cc_start: 0.7911 (m-30) cc_final: 0.7634 (m-30) REVERT: P 29 LYS cc_start: 0.8659 (mmtp) cc_final: 0.8407 (mmtm) REVERT: P 63 LYS cc_start: 0.8650 (ptmt) cc_final: 0.8337 (ptmm) REVERT: P 89 ARG cc_start: 0.8055 (OUTLIER) cc_final: 0.6981 (mmp80) REVERT: P 111 LYS cc_start: 0.8068 (mmtt) cc_final: 0.7210 (ttpt) REVERT: Q 47 TYR cc_start: 0.9288 (t80) cc_final: 0.8989 (t80) REVERT: Q 52 GLN cc_start: 0.8946 (OUTLIER) cc_final: 0.8480 (mt0) REVERT: Q 71 GLN cc_start: 0.8272 (OUTLIER) cc_final: 0.6695 (mp10) REVERT: R 31 GLU cc_start: 0.8268 (tt0) cc_final: 0.7924 (mm-30) REVERT: R 34 GLU cc_start: 0.7943 (mt-10) cc_final: 0.7486 (mp0) REVERT: R 60 LYS cc_start: 0.8037 (mttt) cc_final: 0.7492 (mmtt) REVERT: R 62 GLU cc_start: 0.7112 (tp30) cc_final: 0.6425 (tp30) REVERT: R 76 LYS cc_start: 0.8960 (OUTLIER) cc_final: 0.8586 (mmmm) REVERT: R 97 LYS cc_start: 0.8219 (OUTLIER) cc_final: 0.7922 (mtpp) REVERT: S 2 GLU cc_start: 0.7956 (mt-10) cc_final: 0.7332 (mp0) REVERT: S 59 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7761 (mt-10) REVERT: S 62 ASP cc_start: 0.8481 (m-30) cc_final: 0.8011 (m-30) REVERT: T 48 GLN cc_start: 0.7900 (OUTLIER) cc_final: 0.7579 (mm-40) REVERT: T 49 LYS cc_start: 0.7856 (mmtp) cc_final: 0.7551 (tppp) REVERT: U 6 ARG cc_start: 0.7620 (mtt180) cc_final: 0.6904 (mtt180) REVERT: U 7 ARG cc_start: 0.7743 (ptp-170) cc_final: 0.6807 (ptm-80) REVERT: V 2 PHE cc_start: 0.7612 (m-80) cc_final: 0.7163 (m-80) REVERT: V 7 GLU cc_start: 0.8105 (mp0) cc_final: 0.7817 (mp0) REVERT: V 11 GLU cc_start: 0.7851 (tp30) cc_final: 0.7593 (pt0) REVERT: V 43 ASP cc_start: 0.8368 (t70) cc_final: 0.7906 (t0) REVERT: V 69 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7224 (pm20) REVERT: V 73 LYS cc_start: 0.8343 (mttt) cc_final: 0.7925 (mtpp) REVERT: V 76 ASP cc_start: 0.8389 (OUTLIER) cc_final: 0.7969 (m-30) REVERT: V 90 ASP cc_start: 0.8297 (m-30) cc_final: 0.7774 (m-30) REVERT: W 51 VAL cc_start: 0.9600 (OUTLIER) cc_final: 0.9296 (t) REVERT: W 56 ASP cc_start: 0.8474 (p0) cc_final: 0.7881 (p0) REVERT: W 62 LYS cc_start: 0.8980 (OUTLIER) cc_final: 0.8680 (mtmm) REVERT: W 78 LYS cc_start: 0.8769 (mptt) cc_final: 0.8065 (mmtt) REVERT: X 32 ASN cc_start: 0.8923 (t0) cc_final: 0.8559 (t0) REVERT: X 41 GLU cc_start: 0.7917 (tm-30) cc_final: 0.7693 (tp30) REVERT: Y 13 GLU cc_start: 0.7764 (tt0) cc_final: 0.7468 (tt0) REVERT: Y 17 GLU cc_start: 0.8509 (tp30) cc_final: 0.8088 (tp30) REVERT: Y 27 ASN cc_start: 0.8027 (m-40) cc_final: 0.7767 (m-40) REVERT: Y 49 ASP cc_start: 0.8152 (m-30) cc_final: 0.7827 (m-30) REVERT: Y 58 ASN cc_start: 0.7108 (OUTLIER) cc_final: 0.6794 (t0) REVERT: Z 21 LYS cc_start: 0.8741 (OUTLIER) cc_final: 0.8449 (mttp) REVERT: Z 47 MET cc_start: 0.8008 (mtt) cc_final: 0.7759 (mtp) REVERT: a 1 MET cc_start: 0.6870 (mtm) cc_final: 0.6325 (mtm) REVERT: a 13 THR cc_start: 0.8519 (m) cc_final: 0.8225 (p) REVERT: a 31 ASP cc_start: 0.8524 (m-30) cc_final: 0.7762 (t70) REVERT: b 36 GLU cc_start: 0.7673 (pt0) cc_final: 0.7146 (pt0) REVERT: c 37 LYS cc_start: 0.8745 (OUTLIER) cc_final: 0.8202 (mtpm) REVERT: c 51 GLU cc_start: 0.6323 (OUTLIER) cc_final: 0.5027 (tm-30) REVERT: d 12 ARG cc_start: 0.8495 (ttp80) cc_final: 0.7974 (ttm-80) REVERT: e 19 LYS cc_start: 0.8158 (OUTLIER) cc_final: 0.7929 (ttpt) REVERT: e 52 LYS cc_start: 0.8433 (ttpt) cc_final: 0.8155 (tppp) REVERT: g 26 LYS cc_start: 0.7902 (OUTLIER) cc_final: 0.7533 (mttt) REVERT: g 27 MET cc_start: 0.7931 (mmm) cc_final: 0.7541 (mmt) REVERT: g 59 LYS cc_start: 0.7899 (tttt) cc_final: 0.7455 (tptt) REVERT: g 78 GLU cc_start: 0.7627 (tp30) cc_final: 0.7270 (pm20) REVERT: g 112 LYS cc_start: 0.7344 (ttmt) cc_final: 0.6774 (mmtt) REVERT: g 167 ASP cc_start: 0.6989 (OUTLIER) cc_final: 0.6712 (p0) REVERT: g 200 ILE cc_start: 0.8453 (mt) cc_final: 0.8136 (mm) REVERT: g 213 TYR cc_start: 0.5988 (m-80) cc_final: 0.5597 (m-80) REVERT: h 42 TYR cc_start: 0.8474 (t80) cc_final: 0.7800 (t80) REVERT: h 45 LYS cc_start: 0.8570 (OUTLIER) cc_final: 0.8105 (mmtt) REVERT: h 49 LYS cc_start: 0.8190 (mttp) cc_final: 0.7645 (mmmt) REVERT: h 110 GLU cc_start: 0.7893 (mp0) cc_final: 0.7607 (mp0) REVERT: h 111 LEU cc_start: 0.8010 (OUTLIER) cc_final: 0.7681 (mm) REVERT: h 127 ARG cc_start: 0.7507 (mtm-85) cc_final: 0.7153 (ptp-110) REVERT: h 131 ARG cc_start: 0.7951 (OUTLIER) cc_final: 0.7491 (mtt90) REVERT: h 135 LYS cc_start: 0.7169 (ttpp) cc_final: 0.6913 (mmmt) REVERT: h 147 LYS cc_start: 0.8185 (mmtt) cc_final: 0.7899 (tppp) REVERT: h 162 ILE cc_start: 0.8508 (OUTLIER) cc_final: 0.8259 (mp) REVERT: h 165 THR cc_start: 0.8855 (OUTLIER) cc_final: 0.8626 (p) REVERT: i 73 ARG cc_start: 0.8247 (OUTLIER) cc_final: 0.7534 (mmm160) REVERT: i 103 TYR cc_start: 0.8268 (t80) cc_final: 0.8027 (t80) REVERT: i 116 GLN cc_start: 0.7743 (OUTLIER) cc_final: 0.7321 (tt0) REVERT: i 151 LYS cc_start: 0.8178 (pttt) cc_final: 0.7645 (mmmt) REVERT: i 196 ASN cc_start: 0.7423 (m-40) cc_final: 0.7078 (m-40) REVERT: j 19 ASN cc_start: 0.8258 (m-40) cc_final: 0.7658 (p0) REVERT: j 26 LYS cc_start: 0.8837 (tttt) cc_final: 0.8487 (tttp) REVERT: j 45 ARG cc_start: 0.8300 (mtp180) cc_final: 0.8055 (mtp-110) REVERT: j 149 SER cc_start: 0.7768 (p) cc_final: 0.7194 (p) REVERT: j 151 GLU cc_start: 0.7988 (pm20) cc_final: 0.7734 (pm20) REVERT: j 162 GLU cc_start: 0.8474 (mt-10) cc_final: 0.7783 (mm-30) REVERT: k 35 LYS cc_start: 0.7491 (mtmt) cc_final: 0.7161 (mtmt) REVERT: k 42 TRP cc_start: 0.7297 (m-10) cc_final: 0.7009 (m-10) REVERT: k 92 THR cc_start: 0.8244 (OUTLIER) cc_final: 0.7692 (p) REVERT: l 4 ARG cc_start: 0.7985 (OUTLIER) cc_final: 0.7283 (ptm-80) REVERT: l 5 ARG cc_start: 0.7504 (mtm110) cc_final: 0.6990 (mmt-90) REVERT: l 9 GLN cc_start: 0.6691 (pt0) cc_final: 0.6163 (tm130) REVERT: l 23 LEU cc_start: 0.8426 (OUTLIER) cc_final: 0.8068 (tm) REVERT: l 41 SER cc_start: 0.8396 (t) cc_final: 0.8119 (m) REVERT: l 110 LYS cc_start: 0.8142 (mmmt) cc_final: 0.7891 (mmpt) REVERT: l 130 ASN cc_start: 0.7510 (p0) cc_final: 0.7176 (p0) REVERT: l 143 ARG cc_start: 0.7664 (mmt90) cc_final: 0.7284 (mtt90) REVERT: m 114 ARG cc_start: 0.6900 (ttp80) cc_final: 0.6550 (ttp80) REVERT: m 128 TYR cc_start: 0.8806 (m-10) cc_final: 0.8581 (m-10) REVERT: n 46 MET cc_start: 0.7851 (mmm) cc_final: 0.7614 (mpp) REVERT: n 128 SER cc_start: 0.8471 (t) cc_final: 0.8160 (p) REVERT: o 16 ARG cc_start: 0.8081 (ttm110) cc_final: 0.7611 (mtp85) REVERT: o 31 ARG cc_start: 0.7992 (ttp-170) cc_final: 0.7559 (ptm160) REVERT: o 78 GLU cc_start: 0.7880 (tt0) cc_final: 0.7003 (pp20) REVERT: p 15 GLN cc_start: 0.7818 (tt0) cc_final: 0.7412 (tm-30) REVERT: p 68 GLU cc_start: 0.8443 (mt-10) cc_final: 0.8130 (mt-10) REVERT: p 81 ASN cc_start: 0.6925 (OUTLIER) cc_final: 0.6353 (p0) REVERT: p 83 GLU cc_start: 0.7704 (pm20) cc_final: 0.7429 (pm20) REVERT: q 75 GLN cc_start: 0.6733 (pm20) cc_final: 0.6529 (pt0) REVERT: q 76 GLU cc_start: 0.7400 (tm-30) cc_final: 0.6898 (tm-30) REVERT: q 77 HIS cc_start: 0.6895 (m170) cc_final: 0.6637 (m-70) REVERT: r 66 GLU cc_start: 0.8393 (OUTLIER) cc_final: 0.7873 (tp30) REVERT: r 72 GLU cc_start: 0.7898 (OUTLIER) cc_final: 0.7560 (tm-30) REVERT: s 11 VAL cc_start: 0.8368 (p) cc_final: 0.8147 (m) REVERT: s 26 GLU cc_start: 0.8356 (tt0) cc_final: 0.7905 (tt0) REVERT: s 30 ILE cc_start: 0.7135 (mp) cc_final: 0.6830 (mm) REVERT: s 33 ASP cc_start: 0.6795 (OUTLIER) cc_final: 0.6540 (m-30) REVERT: s 43 ASN cc_start: 0.7934 (m110) cc_final: 0.7637 (m110) REVERT: s 46 LEU cc_start: 0.7395 (mm) cc_final: 0.7113 (mm) REVERT: s 49 GLN cc_start: 0.7957 (mt0) cc_final: 0.7738 (mt0) REVERT: s 97 LYS cc_start: 0.8639 (ptmt) cc_final: 0.8295 (pttp) REVERT: t 26 GLU cc_start: 0.8024 (mp0) cc_final: 0.7685 (mp0) REVERT: t 68 ASP cc_start: 0.8387 (m-30) cc_final: 0.8105 (m-30) REVERT: t 80 GLN cc_start: 0.7460 (tm130) cc_final: 0.6973 (tm-30) REVERT: t 83 GLU cc_start: 0.7934 (mt-10) cc_final: 0.7455 (tt0) REVERT: u 56 ARG cc_start: 0.8094 (mmm160) cc_final: 0.7674 (mmt-90) REVERT: u 77 GLU cc_start: 0.7063 (tm-30) cc_final: 0.6805 (tm-30) REVERT: u 79 ASN cc_start: 0.5929 (m-40) cc_final: 0.5466 (m110) REVERT: v 6 ARG cc_start: 0.7045 (mtp-110) cc_final: 0.6696 (mtp-110) REVERT: v 55 ILE cc_start: 0.8548 (OUTLIER) cc_final: 0.8104 (mt) REVERT: w 26 ILE cc_start: 0.8094 (pt) cc_final: 0.7678 (mp) REVERT: w 32 TYR cc_start: 0.8935 (m-80) cc_final: 0.8706 (m-80) REVERT: x 4 SER cc_start: 0.8660 (m) cc_final: 0.8378 (t) REVERT: x 21 LYS cc_start: 0.7879 (ttpt) cc_final: 0.7470 (mmtt) REVERT: x 56 GLN cc_start: 0.8365 (mt0) cc_final: 0.8128 (mt0) REVERT: x 63 THR cc_start: 0.7673 (OUTLIER) cc_final: 0.7235 (p) REVERT: y 15 GLU cc_start: 0.7358 (OUTLIER) cc_final: 0.6174 (tm-30) REVERT: y 28 MET cc_start: 0.8549 (ttm) cc_final: 0.8255 (ttm) REVERT: y 33 LYS cc_start: 0.8704 (mmmt) cc_final: 0.8347 (tptm) REVERT: y 54 MET cc_start: 0.8152 (pp-130) cc_final: 0.7719 (ptm) REVERT: y 55 GLN cc_start: 0.8423 (tm-30) cc_final: 0.8076 (tt0) REVERT: y 70 ASN cc_start: 0.8770 (m110) cc_final: 0.7961 (m110) REVERT: z 17 ARG cc_start: 0.7539 (ttm110) cc_final: 0.7161 (mtt180) REVERT: z 40 LYS cc_start: 0.8451 (mtpt) cc_final: 0.8209 (ttmt) REVERT: 8 405 ARG cc_start: 0.5009 (ttm170) cc_final: 0.4681 (tpp80) REVERT: 8 467 LYS cc_start: 0.4396 (OUTLIER) cc_final: 0.4081 (mtmm) REVERT: 8 473 ARG cc_start: 0.6582 (mtt90) cc_final: 0.6261 (mmt180) REVERT: 8 606 MET cc_start: 0.8268 (ttt) cc_final: 0.7987 (ttt) REVERT: 8 609 ILE cc_start: 0.7291 (OUTLIER) cc_final: 0.6972 (mt) REVERT: 8 624 PHE cc_start: 0.7982 (t80) cc_final: 0.7648 (t80) REVERT: 8 634 HIS cc_start: 0.6376 (OUTLIER) cc_final: 0.5964 (t-90) REVERT: 8 681 ARG cc_start: 0.5012 (OUTLIER) cc_final: 0.4730 (ptp-110) REVERT: 8 707 LEU cc_start: 0.3299 (mt) cc_final: 0.3018 (mt) REVERT: 8 734 ASP cc_start: 0.5762 (OUTLIER) cc_final: 0.4893 (t0) REVERT: 8 739 ARG cc_start: 0.4865 (OUTLIER) cc_final: 0.4427 (mmm160) outliers start: 368 outliers final: 233 residues processed: 1665 average time/residue: 2.1704 time to fit residues: 5271.0049 Evaluate side-chains 1719 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 281 poor density : 1438 time to evaluate : 6.483 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 3 VAL Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 59 LYS Chi-restraints excluded: chain B residue 88 SER Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 182 ARG Chi-restraints excluded: chain B residue 194 GLU Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 220 VAL Chi-restraints excluded: chain B residue 232 HIS Chi-restraints excluded: chain B residue 242 LYS Chi-restraints excluded: chain C residue 9 VAL Chi-restraints excluded: chain C residue 11 MET Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 91 THR Chi-restraints excluded: chain C residue 108 ASP Chi-restraints excluded: chain C residue 113 SER Chi-restraints excluded: chain C residue 137 SER Chi-restraints excluded: chain C residue 176 ASP Chi-restraints excluded: chain D residue 7 ASP Chi-restraints excluded: chain D residue 22 ASP Chi-restraints excluded: chain D residue 61 ARG Chi-restraints excluded: chain D residue 72 SER Chi-restraints excluded: chain D residue 74 LYS Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 141 MET Chi-restraints excluded: chain D residue 178 VAL Chi-restraints excluded: chain E residue 30 ARG Chi-restraints excluded: chain E residue 61 SER Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 111 ILE Chi-restraints excluded: chain E residue 129 SER Chi-restraints excluded: chain F residue 4 VAL Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 133 LEU Chi-restraints excluded: chain F residue 169 VAL Chi-restraints excluded: chain G residue 4 ILE Chi-restraints excluded: chain G residue 19 VAL Chi-restraints excluded: chain G residue 72 ILE Chi-restraints excluded: chain H residue 36 ASP Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain J residue 43 GLU Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain K residue 49 ARG Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 80 ASP Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 113 MET Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain L residue 3 LEU Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 84 LYS Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 27 SER Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 33 ILE Chi-restraints excluded: chain N residue 56 LYS Chi-restraints excluded: chain N residue 82 GLU Chi-restraints excluded: chain O residue 20 GLU Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 47 VAL Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain O residue 98 GLN Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain O residue 116 GLN Chi-restraints excluded: chain P residue 12 GLN Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 83 SER Chi-restraints excluded: chain P residue 89 ARG Chi-restraints excluded: chain P residue 104 THR Chi-restraints excluded: chain P residue 110 ILE Chi-restraints excluded: chain P residue 115 ASN Chi-restraints excluded: chain Q residue 51 ARG Chi-restraints excluded: chain Q residue 52 GLN Chi-restraints excluded: chain Q residue 71 GLN Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain R residue 7 SER Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 76 LYS Chi-restraints excluded: chain R residue 97 LYS Chi-restraints excluded: chain R residue 101 ILE Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 39 THR Chi-restraints excluded: chain S residue 74 ILE Chi-restraints excluded: chain T residue 17 SER Chi-restraints excluded: chain T residue 27 SER Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 78 SER Chi-restraints excluded: chain U residue 49 VAL Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 51 VAL Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 82 ILE Chi-restraints excluded: chain X residue 33 LEU Chi-restraints excluded: chain X residue 40 VAL Chi-restraints excluded: chain X residue 42 SER Chi-restraints excluded: chain X residue 72 ARG Chi-restraints excluded: chain Y residue 57 LEU Chi-restraints excluded: chain Y residue 58 ASN Chi-restraints excluded: chain Z residue 6 LYS Chi-restraints excluded: chain Z residue 17 LEU Chi-restraints excluded: chain Z residue 21 LYS Chi-restraints excluded: chain Z residue 57 VAL Chi-restraints excluded: chain a residue 16 CYS Chi-restraints excluded: chain a residue 32 LEU Chi-restraints excluded: chain a residue 44 PHE Chi-restraints excluded: chain b residue 11 SER Chi-restraints excluded: chain c residue 14 SER Chi-restraints excluded: chain c residue 23 THR Chi-restraints excluded: chain c residue 37 LYS Chi-restraints excluded: chain c residue 51 GLU Chi-restraints excluded: chain d residue 25 LYS Chi-restraints excluded: chain e residue 19 LYS Chi-restraints excluded: chain e residue 44 LEU Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain f residue 6 SER Chi-restraints excluded: chain g residue 26 LYS Chi-restraints excluded: chain g residue 49 MET Chi-restraints excluded: chain g residue 111 ILE Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 147 SER Chi-restraints excluded: chain g residue 153 ASP Chi-restraints excluded: chain g residue 167 ASP Chi-restraints excluded: chain g residue 220 THR Chi-restraints excluded: chain h residue 26 THR Chi-restraints excluded: chain h residue 45 LYS Chi-restraints excluded: chain h residue 47 LEU Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 75 ILE Chi-restraints excluded: chain h residue 111 LEU Chi-restraints excluded: chain h residue 131 ARG Chi-restraints excluded: chain h residue 154 SER Chi-restraints excluded: chain h residue 162 ILE Chi-restraints excluded: chain h residue 165 THR Chi-restraints excluded: chain h residue 192 THR Chi-restraints excluded: chain i residue 73 ARG Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 116 GLN Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 153 SER Chi-restraints excluded: chain i residue 190 ASP Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain j residue 22 SER Chi-restraints excluded: chain j residue 46 VAL Chi-restraints excluded: chain j residue 56 VAL Chi-restraints excluded: chain j residue 94 VAL Chi-restraints excluded: chain j residue 120 VAL Chi-restraints excluded: chain j residue 122 ASN Chi-restraints excluded: chain j residue 124 LEU Chi-restraints excluded: chain k residue 2 ARG Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 51 ILE Chi-restraints excluded: chain k residue 54 LEU Chi-restraints excluded: chain k residue 89 VAL Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain l residue 4 ARG Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 47 LEU Chi-restraints excluded: chain l residue 91 VAL Chi-restraints excluded: chain l residue 94 VAL Chi-restraints excluded: chain l residue 115 SER Chi-restraints excluded: chain m residue 2 SER Chi-restraints excluded: chain m residue 12 THR Chi-restraints excluded: chain m residue 27 MET Chi-restraints excluded: chain m residue 51 VAL Chi-restraints excluded: chain m residue 76 GLN Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 61 LEU Chi-restraints excluded: chain n residue 65 ILE Chi-restraints excluded: chain n residue 94 LEU Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain n residue 111 VAL Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain n residue 130 ARG Chi-restraints excluded: chain o residue 36 VAL Chi-restraints excluded: chain o residue 52 LEU Chi-restraints excluded: chain o residue 71 LEU Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain p residue 23 ILE Chi-restraints excluded: chain p residue 26 SER Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 33 THR Chi-restraints excluded: chain p residue 35 THR Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 81 ASN Chi-restraints excluded: chain p residue 111 THR Chi-restraints excluded: chain p residue 113 VAL Chi-restraints excluded: chain q residue 19 SER Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 52 VAL Chi-restraints excluded: chain q residue 81 LEU Chi-restraints excluded: chain q residue 115 SER Chi-restraints excluded: chain q residue 123 LYS Chi-restraints excluded: chain r residue 13 LYS Chi-restraints excluded: chain r residue 16 VAL Chi-restraints excluded: chain r residue 19 LEU Chi-restraints excluded: chain r residue 25 VAL Chi-restraints excluded: chain r residue 30 SER Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 66 GLU Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain r residue 73 ILE Chi-restraints excluded: chain r residue 108 THR Chi-restraints excluded: chain s residue 4 GLN Chi-restraints excluded: chain s residue 33 ASP Chi-restraints excluded: chain s residue 55 SER Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain s residue 100 SER Chi-restraints excluded: chain t residue 18 ASP Chi-restraints excluded: chain t residue 24 SER Chi-restraints excluded: chain u residue 19 VAL Chi-restraints excluded: chain u residue 24 SER Chi-restraints excluded: chain u residue 78 VAL Chi-restraints excluded: chain v residue 22 VAL Chi-restraints excluded: chain v residue 55 ILE Chi-restraints excluded: chain v residue 67 LEU Chi-restraints excluded: chain v residue 68 SER Chi-restraints excluded: chain v residue 74 THR Chi-restraints excluded: chain v residue 75 LEU Chi-restraints excluded: chain w residue 18 VAL Chi-restraints excluded: chain w residue 30 LYS Chi-restraints excluded: chain x residue 19 VAL Chi-restraints excluded: chain x residue 35 SER Chi-restraints excluded: chain x residue 38 SER Chi-restraints excluded: chain x residue 58 VAL Chi-restraints excluded: chain x residue 63 THR Chi-restraints excluded: chain x residue 79 THR Chi-restraints excluded: chain y residue 3 ASN Chi-restraints excluded: chain y residue 15 GLU Chi-restraints excluded: chain y residue 23 SER Chi-restraints excluded: chain z residue 16 LEU Chi-restraints excluded: chain z residue 42 THR Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 191 ILE Chi-restraints excluded: chain 8 residue 265 LYS Chi-restraints excluded: chain 8 residue 410 THR Chi-restraints excluded: chain 8 residue 432 HIS Chi-restraints excluded: chain 8 residue 452 THR Chi-restraints excluded: chain 8 residue 461 ILE Chi-restraints excluded: chain 8 residue 467 LYS Chi-restraints excluded: chain 8 residue 602 VAL Chi-restraints excluded: chain 8 residue 609 ILE Chi-restraints excluded: chain 8 residue 626 THR Chi-restraints excluded: chain 8 residue 634 HIS Chi-restraints excluded: chain 8 residue 635 ARG Chi-restraints excluded: chain 8 residue 656 VAL Chi-restraints excluded: chain 8 residue 665 TYR Chi-restraints excluded: chain 8 residue 681 ARG Chi-restraints excluded: chain 8 residue 711 ASP Chi-restraints excluded: chain 8 residue 734 ASP Chi-restraints excluded: chain 8 residue 739 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 654 optimal weight: 0.6980 chunk 1054 optimal weight: 10.0000 chunk 643 optimal weight: 0.6980 chunk 500 optimal weight: 4.9990 chunk 732 optimal weight: 4.9990 chunk 1105 optimal weight: 9.9990 chunk 1017 optimal weight: 5.9990 chunk 880 optimal weight: 5.9990 chunk 91 optimal weight: 1.9990 chunk 680 optimal weight: 20.0000 chunk 539 optimal weight: 0.0370 overall best weight: 1.6862 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 117 GLN ** B 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 9 GLN E 127 ASN E 135 GLN F 30 ASN ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 128 ASN ** K 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 38 GLN Q 59 GLN Q 72 ASN R 6 GLN ** U 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 12 ASN a 20 ASN b 6 ASN h 25 ASN h 32 ASN h 139 GLN i 116 GLN j 61 GLN j 97 GLN ** l 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 126 GLN p 40 ASN q 5 ASN s 60 GLN t 20 ASN t 37 ASN w 31 ASN ** x 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 13 GLN 8 430 HIS 8 432 HIS 8 460 GLN ** 8 604 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 720 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8143 moved from start: 0.5948 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.091 167250 Z= 0.266 Angle : 0.698 15.517 249538 Z= 0.369 Chirality : 0.037 0.417 31711 Planarity : 0.007 0.140 13842 Dihedral : 24.003 179.808 82061 Min Nonbonded Distance : 1.792 Molprobity Statistics. All-atom Clashscore : 14.98 Ramachandran Plot: Outliers : 0.23 % Allowed : 5.21 % Favored : 94.56 % Rotamer: Outliers : 4.67 % Allowed : 35.50 % Favored : 59.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.86 (0.10), residues: 6453 helix: 0.90 (0.11), residues: 2354 sheet: -1.35 (0.15), residues: 1153 loop : -1.43 (0.11), residues: 2946 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP 8 196 HIS 0.010 0.001 HIS 8 432 PHE 0.045 0.002 PHE h 130 TYR 0.027 0.002 TYR s 20 ARG 0.018 0.001 ARG v 27 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12906 Ramachandran restraints generated. 6453 Oldfield, 0 Emsley, 6453 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1725 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 250 poor density : 1475 time to evaluate : 6.670 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 23 GLU cc_start: 0.7624 (mp0) cc_final: 0.7130 (mp0) REVERT: B 97 LYS cc_start: 0.8083 (mtpp) cc_final: 0.7666 (mmpt) REVERT: B 100 GLU cc_start: 0.7984 (tt0) cc_final: 0.7615 (tt0) REVERT: B 145 GLU cc_start: 0.8595 (mt-10) cc_final: 0.8151 (mt-10) REVERT: B 146 MET cc_start: 0.7871 (mtt) cc_final: 0.7610 (mtt) REVERT: B 161 TYR cc_start: 0.8512 (p90) cc_final: 0.7841 (p90) REVERT: B 171 TYR cc_start: 0.8758 (m-80) cc_final: 0.8097 (m-80) REVERT: B 181 MET cc_start: 0.8024 (mmm) cc_final: 0.7755 (tpp) REVERT: B 256 LYS cc_start: 0.8604 (mttp) cc_final: 0.7890 (mttt) REVERT: C 30 GLU cc_start: 0.8441 (mt-10) cc_final: 0.8075 (mm-30) REVERT: C 74 GLU cc_start: 0.7944 (tt0) cc_final: 0.7580 (OUTLIER) REVERT: C 84 LEU cc_start: 0.8420 (OUTLIER) cc_final: 0.8006 (mp) REVERT: C 128 ARG cc_start: 0.8350 (mpp80) cc_final: 0.8119 (mpt-90) REVERT: C 167 ASN cc_start: 0.9146 (t0) cc_final: 0.8915 (t0) REVERT: C 169 ARG cc_start: 0.8591 (ttt90) cc_final: 0.8174 (ttt180) REVERT: D 61 ARG cc_start: 0.8524 (OUTLIER) cc_final: 0.8310 (ptt180) REVERT: D 74 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8693 (pttt) REVERT: D 100 MET cc_start: 0.8731 (mtt) cc_final: 0.8438 (mtt) REVERT: D 111 GLU cc_start: 0.7777 (tm-30) cc_final: 0.7285 (tm-30) REVERT: D 144 GLU cc_start: 0.7421 (tt0) cc_final: 0.7151 (mp0) REVERT: D 156 ASN cc_start: 0.7183 (t0) cc_final: 0.6638 (t0) REVERT: D 184 ASP cc_start: 0.7566 (m-30) cc_final: 0.7286 (t0) REVERT: D 188 MET cc_start: 0.8828 (mtt) cc_final: 0.8355 (mtm) REVERT: D 197 GLU cc_start: 0.7223 (tt0) cc_final: 0.6814 (mt-10) REVERT: E 30 ARG cc_start: 0.8435 (OUTLIER) cc_final: 0.7966 (ptt90) REVERT: E 32 GLU cc_start: 0.8094 (mt-10) cc_final: 0.7853 (mm-30) REVERT: E 56 ASP cc_start: 0.7652 (t0) cc_final: 0.7274 (t0) REVERT: E 72 LYS cc_start: 0.7744 (pttt) cc_final: 0.7486 (ptpp) REVERT: E 85 ILE cc_start: 0.8471 (tp) cc_final: 0.8146 (tt) REVERT: E 98 GLU cc_start: 0.7643 (mt-10) cc_final: 0.7291 (mt-10) REVERT: E 115 ARG cc_start: 0.4745 (mmp80) cc_final: 0.4454 (mmp-170) REVERT: E 144 ASP cc_start: 0.7670 (m-30) cc_final: 0.7207 (p0) REVERT: E 145 LYS cc_start: 0.6782 (mmtt) cc_final: 0.6378 (tmmm) REVERT: E 164 GLU cc_start: 0.7370 (tt0) cc_final: 0.7104 (mm-30) REVERT: F 101 ASN cc_start: 0.7565 (p0) cc_final: 0.7012 (p0) REVERT: F 131 ILE cc_start: 0.8549 (mp) cc_final: 0.8332 (mp) REVERT: F 153 ARG cc_start: 0.8119 (mtp-110) cc_final: 0.7552 (mtp85) REVERT: G 6 LEU cc_start: 0.6684 (mt) cc_final: 0.6350 (mt) REVERT: H 86 MET cc_start: 0.2971 (mmm) cc_final: 0.2607 (ptp) REVERT: I 35 MET cc_start: 0.5111 (tmm) cc_final: 0.4720 (pmm) REVERT: J 1 MET cc_start: 0.6967 (ptp) cc_final: 0.5922 (pmt) REVERT: J 43 GLU cc_start: 0.8667 (OUTLIER) cc_final: 0.8339 (mp0) REVERT: J 95 ARG cc_start: 0.7722 (ttm-80) cc_final: 0.6974 (ttp-170) REVERT: K 7 MET cc_start: 0.8343 (mtt) cc_final: 0.8076 (mtt) REVERT: K 51 LYS cc_start: 0.8009 (mttt) cc_final: 0.7454 (mmmt) REVERT: K 53 LYS cc_start: 0.8217 (mtmm) cc_final: 0.7862 (mmtm) REVERT: L 7 SER cc_start: 0.8943 (OUTLIER) cc_final: 0.8737 (t) REVERT: L 118 THR cc_start: 0.7750 (OUTLIER) cc_final: 0.7420 (t) REVERT: L 143 GLU cc_start: 0.7762 (pm20) cc_final: 0.7492 (pm20) REVERT: M 12 MET cc_start: 0.8219 (OUTLIER) cc_final: 0.7873 (mmm) REVERT: M 88 ASN cc_start: 0.8516 (m110) cc_final: 0.8021 (t0) REVERT: M 97 GLN cc_start: 0.8875 (mp10) cc_final: 0.8360 (mp10) REVERT: M 131 VAL cc_start: 0.9402 (m) cc_final: 0.9177 (p) REVERT: N 107 ASN cc_start: 0.9087 (t0) cc_final: 0.8535 (t0) REVERT: N 112 TYR cc_start: 0.8506 (m-80) cc_final: 0.8247 (m-80) REVERT: O 104 GLN cc_start: 0.8333 (tm-30) cc_final: 0.8030 (tm-30) REVERT: P 7 GLN cc_start: 0.7920 (tp40) cc_final: 0.7461 (tm-30) REVERT: P 29 LYS cc_start: 0.8785 (mmtp) cc_final: 0.8490 (mmtm) REVERT: P 63 LYS cc_start: 0.8732 (ptmt) cc_final: 0.8450 (ptmm) REVERT: P 89 ARG cc_start: 0.8086 (OUTLIER) cc_final: 0.7118 (mmp80) REVERT: P 111 LYS cc_start: 0.7872 (mmtt) cc_final: 0.7168 (ttpt) REVERT: Q 19 LYS cc_start: 0.8524 (ttpp) cc_final: 0.8044 (ttpp) REVERT: Q 47 TYR cc_start: 0.9124 (t80) cc_final: 0.8736 (t80) REVERT: Q 52 GLN cc_start: 0.8748 (OUTLIER) cc_final: 0.8277 (mt0) REVERT: Q 71 GLN cc_start: 0.8284 (OUTLIER) cc_final: 0.6827 (mp10) REVERT: R 31 GLU cc_start: 0.8223 (OUTLIER) cc_final: 0.7853 (mm-30) REVERT: R 34 GLU cc_start: 0.7701 (mt-10) cc_final: 0.7012 (mp0) REVERT: R 60 LYS cc_start: 0.7996 (mttt) cc_final: 0.7424 (mmtt) REVERT: R 62 GLU cc_start: 0.7357 (tp30) cc_final: 0.6799 (tp30) REVERT: R 76 LYS cc_start: 0.8947 (OUTLIER) cc_final: 0.8612 (mttt) REVERT: S 2 GLU cc_start: 0.7814 (mt-10) cc_final: 0.7141 (mp0) REVERT: S 45 VAL cc_start: 0.8355 (t) cc_final: 0.7957 (m) REVERT: S 59 GLU cc_start: 0.8189 (mt-10) cc_final: 0.7755 (mt-10) REVERT: S 62 ASP cc_start: 0.8255 (m-30) cc_final: 0.7776 (m-30) REVERT: S 70 LYS cc_start: 0.7964 (mttp) cc_final: 0.7634 (mtmm) REVERT: T 28 ASN cc_start: 0.7525 (m110) cc_final: 0.6727 (t0) REVERT: T 48 GLN cc_start: 0.7833 (mm110) cc_final: 0.7610 (mm-40) REVERT: T 49 LYS cc_start: 0.7854 (mmtp) cc_final: 0.7564 (tppt) REVERT: T 52 GLU cc_start: 0.7850 (mp0) cc_final: 0.7336 (tt0) REVERT: T 73 ARG cc_start: 0.7787 (mtt90) cc_final: 0.7472 (mtt90) REVERT: U 6 ARG cc_start: 0.7498 (mtt180) cc_final: 0.6814 (mtt180) REVERT: U 7 ARG cc_start: 0.7580 (ptp-170) cc_final: 0.6901 (ptm-80) REVERT: U 10 GLU cc_start: 0.7219 (tp30) cc_final: 0.6999 (tp30) REVERT: U 98 SER cc_start: 0.8631 (t) cc_final: 0.8035 (p) REVERT: V 2 PHE cc_start: 0.7732 (m-80) cc_final: 0.7172 (m-80) REVERT: V 7 GLU cc_start: 0.7999 (mp0) cc_final: 0.7769 (mp0) REVERT: V 24 ASN cc_start: 0.8672 (m-40) cc_final: 0.7784 (t0) REVERT: V 43 ASP cc_start: 0.8363 (t70) cc_final: 0.7938 (t0) REVERT: V 69 GLU cc_start: 0.7628 (mt-10) cc_final: 0.6993 (pm20) REVERT: V 73 LYS cc_start: 0.8346 (mttt) cc_final: 0.7988 (mtpp) REVERT: V 76 ASP cc_start: 0.8233 (t70) cc_final: 0.7737 (m-30) REVERT: W 51 VAL cc_start: 0.9578 (OUTLIER) cc_final: 0.9286 (t) REVERT: W 56 ASP cc_start: 0.8534 (p0) cc_final: 0.7929 (p0) REVERT: W 62 LYS cc_start: 0.8921 (OUTLIER) cc_final: 0.8611 (mtmm) REVERT: W 78 LYS cc_start: 0.8951 (mptt) cc_final: 0.8086 (mmtt) REVERT: X 32 ASN cc_start: 0.8816 (t0) cc_final: 0.8165 (t0) REVERT: X 37 ARG cc_start: 0.8638 (mtm-85) cc_final: 0.8063 (mtm-85) REVERT: Y 17 GLU cc_start: 0.8470 (tp30) cc_final: 0.8054 (tp30) REVERT: Y 27 ASN cc_start: 0.8057 (m-40) cc_final: 0.7788 (m-40) REVERT: Y 58 ASN cc_start: 0.6966 (OUTLIER) cc_final: 0.6736 (t0) REVERT: a 1 MET cc_start: 0.6781 (mtm) cc_final: 0.6433 (mtm) REVERT: a 31 ASP cc_start: 0.8324 (m-30) cc_final: 0.7574 (t70) REVERT: b 36 GLU cc_start: 0.7486 (pt0) cc_final: 0.6947 (pt0) REVERT: b 52 ARG cc_start: 0.8077 (tmm160) cc_final: 0.7710 (ttt-90) REVERT: c 37 LYS cc_start: 0.8797 (mtpt) cc_final: 0.8286 (mtpm) REVERT: c 51 GLU cc_start: 0.6260 (OUTLIER) cc_final: 0.5058 (tm-30) REVERT: d 12 ARG cc_start: 0.8416 (ttp80) cc_final: 0.8024 (ttm-80) REVERT: e 19 LYS cc_start: 0.8047 (OUTLIER) cc_final: 0.7779 (ttpt) REVERT: e 52 LYS cc_start: 0.8380 (ttpt) cc_final: 0.8096 (tppp) REVERT: f 19 ARG cc_start: 0.8583 (mtt180) cc_final: 0.8307 (mtt180) REVERT: f 36 ARG cc_start: 0.8851 (ttp80) cc_final: 0.8242 (ttt-90) REVERT: g 7 ARG cc_start: 0.6606 (ppp80) cc_final: 0.6206 (pmt-80) REVERT: g 26 LYS cc_start: 0.7892 (OUTLIER) cc_final: 0.7483 (mttt) REVERT: g 59 LYS cc_start: 0.7877 (tttt) cc_final: 0.7414 (tptt) REVERT: g 78 GLU cc_start: 0.7682 (tp30) cc_final: 0.7248 (pm20) REVERT: g 112 LYS cc_start: 0.7329 (ttmt) cc_final: 0.6846 (mmtm) REVERT: g 200 ILE cc_start: 0.8360 (mt) cc_final: 0.8066 (mm) REVERT: g 213 TYR cc_start: 0.5664 (m-80) cc_final: 0.5296 (m-80) REVERT: h 42 TYR cc_start: 0.8399 (t80) cc_final: 0.7787 (t80) REVERT: h 45 LYS cc_start: 0.8563 (OUTLIER) cc_final: 0.7632 (tmmm) REVERT: h 49 LYS cc_start: 0.8150 (mttp) cc_final: 0.7646 (mmmt) REVERT: h 110 GLU cc_start: 0.7692 (mp0) cc_final: 0.7421 (mp0) REVERT: h 111 LEU cc_start: 0.8065 (OUTLIER) cc_final: 0.7742 (mm) REVERT: h 127 ARG cc_start: 0.7474 (mtm-85) cc_final: 0.7273 (ptp-110) REVERT: h 131 ARG cc_start: 0.7864 (OUTLIER) cc_final: 0.7477 (mtt180) REVERT: h 135 LYS cc_start: 0.7335 (ttpp) cc_final: 0.7128 (mmmt) REVERT: h 147 LYS cc_start: 0.8166 (mmtt) cc_final: 0.7765 (mmmm) REVERT: h 162 ILE cc_start: 0.8361 (OUTLIER) cc_final: 0.8143 (mp) REVERT: i 73 ARG cc_start: 0.8349 (OUTLIER) cc_final: 0.7597 (mmm160) REVERT: i 103 TYR cc_start: 0.8228 (t80) cc_final: 0.7626 (t80) REVERT: i 115 ARG cc_start: 0.7988 (mtp85) cc_final: 0.7085 (ttt-90) REVERT: i 116 GLN cc_start: 0.7720 (OUTLIER) cc_final: 0.7314 (tt0) REVERT: i 151 LYS cc_start: 0.8186 (pttt) cc_final: 0.7589 (mmmt) REVERT: j 19 ASN cc_start: 0.8238 (m-40) cc_final: 0.7661 (p0) REVERT: j 26 LYS cc_start: 0.8807 (tttt) cc_final: 0.8428 (tptt) REVERT: j 45 ARG cc_start: 0.8334 (mtp180) cc_final: 0.8072 (mtp-110) REVERT: j 120 VAL cc_start: 0.9011 (OUTLIER) cc_final: 0.8744 (t) REVERT: j 147 MET cc_start: 0.8952 (ttp) cc_final: 0.8648 (ppp) REVERT: j 149 SER cc_start: 0.7681 (p) cc_final: 0.7125 (p) REVERT: j 151 GLU cc_start: 0.8035 (pm20) cc_final: 0.7804 (pm20) REVERT: j 162 GLU cc_start: 0.8448 (mt-10) cc_final: 0.7729 (mm-30) REVERT: k 35 LYS cc_start: 0.7656 (mtmt) cc_final: 0.7346 (mtmt) REVERT: k 42 TRP cc_start: 0.7328 (m-10) cc_final: 0.7103 (m-10) REVERT: k 92 THR cc_start: 0.7876 (OUTLIER) cc_final: 0.7274 (p) REVERT: l 4 ARG cc_start: 0.7880 (OUTLIER) cc_final: 0.7489 (ptm-80) REVERT: l 23 LEU cc_start: 0.8497 (OUTLIER) cc_final: 0.8116 (tm) REVERT: l 41 SER cc_start: 0.8277 (OUTLIER) cc_final: 0.8069 (m) REVERT: l 130 ASN cc_start: 0.7426 (p0) cc_final: 0.7111 (t0) REVERT: l 143 ARG cc_start: 0.7624 (mmt90) cc_final: 0.7357 (mtt90) REVERT: m 87 LYS cc_start: 0.8482 (mptt) cc_final: 0.8271 (mttm) REVERT: m 111 MET cc_start: 0.8296 (ptp) cc_final: 0.8023 (pmm) REVERT: m 114 ARG cc_start: 0.6984 (ttp80) cc_final: 0.6634 (ttp80) REVERT: m 128 TYR cc_start: 0.8808 (m-10) cc_final: 0.8478 (m-10) REVERT: n 128 SER cc_start: 0.8490 (t) cc_final: 0.8126 (p) REVERT: o 16 ARG cc_start: 0.7797 (ttm110) cc_final: 0.7331 (mtp85) REVERT: o 31 ARG cc_start: 0.8044 (ttp-170) cc_final: 0.7628 (ptm160) REVERT: o 78 GLU cc_start: 0.7918 (tt0) cc_final: 0.7047 (pp20) REVERT: o 83 THR cc_start: 0.6710 (OUTLIER) cc_final: 0.6339 (m) REVERT: p 15 GLN cc_start: 0.7874 (tt0) cc_final: 0.7604 (tm-30) REVERT: p 81 ASN cc_start: 0.6883 (m-40) cc_final: 0.6313 (p0) REVERT: q 76 GLU cc_start: 0.7285 (tm-30) cc_final: 0.6845 (tm-30) REVERT: q 77 HIS cc_start: 0.6752 (m170) cc_final: 0.6260 (m-70) REVERT: q 123 LYS cc_start: 0.7892 (OUTLIER) cc_final: 0.7539 (mmtt) REVERT: r 66 GLU cc_start: 0.8467 (mm-30) cc_final: 0.8056 (tp30) REVERT: r 72 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7516 (tm-30) REVERT: r 80 LEU cc_start: 0.8556 (mt) cc_final: 0.8352 (tp) REVERT: s 26 GLU cc_start: 0.8191 (tt0) cc_final: 0.7756 (tt0) REVERT: s 30 ILE cc_start: 0.7136 (mp) cc_final: 0.6810 (mm) REVERT: s 33 ASP cc_start: 0.6895 (OUTLIER) cc_final: 0.6614 (m-30) REVERT: s 43 ASN cc_start: 0.7892 (m110) cc_final: 0.7560 (m110) REVERT: s 46 LEU cc_start: 0.7598 (mm) cc_final: 0.7305 (mm) REVERT: s 97 LYS cc_start: 0.8407 (ptmt) cc_final: 0.8102 (pttp) REVERT: t 17 ARG cc_start: 0.6352 (mpp80) cc_final: 0.5751 (mtm180) REVERT: t 26 GLU cc_start: 0.8093 (mp0) cc_final: 0.6977 (mp0) REVERT: t 68 ASP cc_start: 0.8353 (m-30) cc_final: 0.8087 (m-30) REVERT: t 72 ARG cc_start: 0.7590 (ptm-80) cc_final: 0.6955 (ptt90) REVERT: t 77 ARG cc_start: 0.7066 (mtm-85) cc_final: 0.6672 (mtp180) REVERT: t 80 GLN cc_start: 0.7371 (tm130) cc_final: 0.6926 (tm-30) REVERT: t 83 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7419 (tt0) REVERT: u 56 ARG cc_start: 0.8218 (mmm160) cc_final: 0.7787 (mmt-90) REVERT: u 77 GLU cc_start: 0.7025 (tm-30) cc_final: 0.6778 (tm-30) REVERT: u 79 ASN cc_start: 0.6396 (m-40) cc_final: 0.5970 (m110) REVERT: v 6 ARG cc_start: 0.7005 (mtp-110) cc_final: 0.6518 (mtp-110) REVERT: v 11 ARG cc_start: 0.7597 (mtm110) cc_final: 0.7177 (mtp85) REVERT: v 55 ILE cc_start: 0.8347 (OUTLIER) cc_final: 0.7839 (mt) REVERT: w 26 ILE cc_start: 0.8160 (pt) cc_final: 0.7819 (mp) REVERT: w 32 TYR cc_start: 0.8601 (m-80) cc_final: 0.8354 (m-80) REVERT: x 4 SER cc_start: 0.8708 (m) cc_final: 0.8351 (t) REVERT: x 21 LYS cc_start: 0.7863 (ttpt) cc_final: 0.7479 (mmtt) REVERT: x 56 GLN cc_start: 0.8382 (mt0) cc_final: 0.8117 (mt0) REVERT: x 63 THR cc_start: 0.7810 (OUTLIER) cc_final: 0.7296 (p) REVERT: y 15 GLU cc_start: 0.7413 (OUTLIER) cc_final: 0.6323 (tm-30) REVERT: y 28 MET cc_start: 0.8306 (ttm) cc_final: 0.8004 (ttm) REVERT: y 33 LYS cc_start: 0.8634 (mmmt) cc_final: 0.8272 (tptm) REVERT: y 54 MET cc_start: 0.8033 (pp-130) cc_final: 0.7598 (ptm) REVERT: y 55 GLN cc_start: 0.8533 (tm-30) cc_final: 0.8125 (tt0) REVERT: y 70 ASN cc_start: 0.8614 (m110) cc_final: 0.7728 (m110) REVERT: z 17 ARG cc_start: 0.7464 (ttm110) cc_final: 0.7040 (mtt180) REVERT: z 40 LYS cc_start: 0.8320 (mtpt) cc_final: 0.8099 (ttmt) REVERT: 8 405 ARG cc_start: 0.5013 (ttm170) cc_final: 0.4553 (tpp80) REVERT: 8 426 ASP cc_start: 0.5063 (m-30) cc_final: 0.4639 (m-30) REVERT: 8 432 HIS cc_start: 0.5051 (OUTLIER) cc_final: 0.4622 (m170) REVERT: 8 434 ASP cc_start: 0.5434 (p0) cc_final: 0.5111 (p0) REVERT: 8 459 ASP cc_start: 0.3040 (m-30) cc_final: 0.2829 (m-30) REVERT: 8 467 LYS cc_start: 0.4298 (OUTLIER) cc_final: 0.3994 (mtmm) REVERT: 8 473 ARG cc_start: 0.6563 (mtt90) cc_final: 0.6231 (mmt180) REVERT: 8 606 MET cc_start: 0.8215 (ttt) cc_final: 0.7849 (ttt) REVERT: 8 609 ILE cc_start: 0.7394 (OUTLIER) cc_final: 0.7058 (mt) REVERT: 8 624 PHE cc_start: 0.7944 (t80) cc_final: 0.7579 (t80) REVERT: 8 634 HIS cc_start: 0.6312 (OUTLIER) cc_final: 0.5910 (t-90) REVERT: 8 651 ARG cc_start: 0.6273 (mtt90) cc_final: 0.5876 (mtt-85) REVERT: 8 734 ASP cc_start: 0.6039 (OUTLIER) cc_final: 0.5347 (t0) REVERT: 8 739 ARG cc_start: 0.5021 (OUTLIER) cc_final: 0.4647 (mmm160) outliers start: 250 outliers final: 159 residues processed: 1610 average time/residue: 2.2331 time to fit residues: 5243.8890 Evaluate side-chains 1633 residues out of total 5378 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 201 poor density : 1432 time to evaluate : 6.573 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 59 LYS Chi-restraints excluded: chain B residue 88 SER Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 194 GLU Chi-restraints excluded: chain B residue 195 VAL Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 220 VAL Chi-restraints excluded: chain B residue 242 LYS Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain C residue 40 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 108 ASP Chi-restraints excluded: chain C residue 176 ASP Chi-restraints excluded: chain D residue 7 ASP Chi-restraints excluded: chain D residue 48 THR Chi-restraints excluded: chain D residue 61 ARG Chi-restraints excluded: chain D residue 74 LYS Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 141 MET Chi-restraints excluded: chain E residue 30 ARG Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 129 SER Chi-restraints excluded: chain E residue 130 MET Chi-restraints excluded: chain F residue 4 VAL Chi-restraints excluded: chain F residue 133 LEU Chi-restraints excluded: chain F residue 169 VAL Chi-restraints excluded: chain G residue 19 VAL Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain J residue 43 GLU Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 62 VAL Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain K residue 49 ARG Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 80 ASP Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain L residue 3 LEU Chi-restraints excluded: chain L residue 7 SER Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 84 LYS Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 105 ILE Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 80 VAL Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 13 ASN Chi-restraints excluded: chain N residue 56 LYS Chi-restraints excluded: chain O residue 20 GLU Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 47 VAL Chi-restraints excluded: chain O residue 49 VAL Chi-restraints excluded: chain O residue 98 GLN Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 83 SER Chi-restraints excluded: chain P residue 89 ARG Chi-restraints excluded: chain P residue 104 THR Chi-restraints excluded: chain P residue 110 ILE Chi-restraints excluded: chain P residue 115 ASN Chi-restraints excluded: chain Q residue 51 ARG Chi-restraints excluded: chain Q residue 52 GLN Chi-restraints excluded: chain Q residue 71 GLN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 31 GLU Chi-restraints excluded: chain R residue 76 LYS Chi-restraints excluded: chain S residue 3 THR Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 74 ILE Chi-restraints excluded: chain T residue 17 SER Chi-restraints excluded: chain T residue 27 SER Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 51 VAL Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 82 ILE Chi-restraints excluded: chain X residue 33 LEU Chi-restraints excluded: chain X residue 40 VAL Chi-restraints excluded: chain X residue 42 SER Chi-restraints excluded: chain X residue 72 ARG Chi-restraints excluded: chain Y residue 57 LEU Chi-restraints excluded: chain Y residue 58 ASN Chi-restraints excluded: chain Z residue 6 LYS Chi-restraints excluded: chain Z residue 17 LEU Chi-restraints excluded: chain Z residue 57 VAL Chi-restraints excluded: chain a residue 16 CYS Chi-restraints excluded: chain a residue 32 LEU Chi-restraints excluded: chain a residue 44 PHE Chi-restraints excluded: chain b residue 11 SER Chi-restraints excluded: chain c residue 14 SER Chi-restraints excluded: chain c residue 23 THR Chi-restraints excluded: chain c residue 51 GLU Chi-restraints excluded: chain d residue 25 LYS Chi-restraints excluded: chain e residue 19 LYS Chi-restraints excluded: chain e residue 44 LEU Chi-restraints excluded: chain f residue 3 VAL Chi-restraints excluded: chain g residue 26 LYS Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 153 ASP Chi-restraints excluded: chain g residue 220 THR Chi-restraints excluded: chain h residue 26 THR Chi-restraints excluded: chain h residue 33 LEU Chi-restraints excluded: chain h residue 45 LYS Chi-restraints excluded: chain h residue 75 ILE Chi-restraints excluded: chain h residue 111 LEU Chi-restraints excluded: chain h residue 131 ARG Chi-restraints excluded: chain h residue 162 ILE Chi-restraints excluded: chain h residue 192 THR Chi-restraints excluded: chain i residue 73 ARG Chi-restraints excluded: chain i residue 88 GLU Chi-restraints excluded: chain i residue 116 GLN Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain j residue 22 SER Chi-restraints excluded: chain j residue 46 VAL Chi-restraints excluded: chain j residue 94 VAL Chi-restraints excluded: chain j residue 120 VAL Chi-restraints excluded: chain j residue 122 ASN Chi-restraints excluded: chain j residue 124 LEU Chi-restraints excluded: chain k residue 51 ILE Chi-restraints excluded: chain k residue 54 LEU Chi-restraints excluded: chain k residue 89 VAL Chi-restraints excluded: chain k residue 92 THR Chi-restraints excluded: chain l residue 4 ARG Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 41 SER Chi-restraints excluded: chain l residue 47 LEU Chi-restraints excluded: chain l residue 91 VAL Chi-restraints excluded: chain l residue 94 VAL Chi-restraints excluded: chain m residue 12 THR Chi-restraints excluded: chain m residue 51 VAL Chi-restraints excluded: chain m residue 83 LEU Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 61 LEU Chi-restraints excluded: chain n residue 94 LEU Chi-restraints excluded: chain n residue 104 VAL Chi-restraints excluded: chain n residue 111 VAL Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain n residue 130 ARG Chi-restraints excluded: chain o residue 36 VAL Chi-restraints excluded: chain o residue 52 LEU Chi-restraints excluded: chain o residue 71 LEU Chi-restraints excluded: chain o residue 80 THR Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain p residue 23 ILE Chi-restraints excluded: chain p residue 26 SER Chi-restraints excluded: chain p residue 32 VAL Chi-restraints excluded: chain p residue 35 THR Chi-restraints excluded: chain p residue 59 THR Chi-restraints excluded: chain p residue 94 GLU Chi-restraints excluded: chain p residue 111 THR Chi-restraints excluded: chain p residue 113 VAL Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 52 VAL Chi-restraints excluded: chain q residue 123 LYS Chi-restraints excluded: chain r residue 13 LYS Chi-restraints excluded: chain r residue 16 VAL Chi-restraints excluded: chain r residue 19 LEU Chi-restraints excluded: chain r residue 30 SER Chi-restraints excluded: chain r residue 60 VAL Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain s residue 33 ASP Chi-restraints excluded: chain s residue 55 SER Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain s residue 100 SER Chi-restraints excluded: chain t residue 18 ASP Chi-restraints excluded: chain u residue 78 VAL Chi-restraints excluded: chain v residue 22 VAL Chi-restraints excluded: chain v residue 55 ILE Chi-restraints excluded: chain v residue 67 LEU Chi-restraints excluded: chain v residue 68 SER Chi-restraints excluded: chain v residue 74 THR Chi-restraints excluded: chain w residue 28 THR Chi-restraints excluded: chain x residue 19 VAL Chi-restraints excluded: chain x residue 38 SER Chi-restraints excluded: chain x residue 63 THR Chi-restraints excluded: chain y residue 3 ASN Chi-restraints excluded: chain y residue 15 GLU Chi-restraints excluded: chain y residue 23 SER Chi-restraints excluded: chain 8 residue 116 ILE Chi-restraints excluded: chain 8 residue 191 ILE Chi-restraints excluded: chain 8 residue 265 LYS Chi-restraints excluded: chain 8 residue 410 THR Chi-restraints excluded: chain 8 residue 432 HIS Chi-restraints excluded: chain 8 residue 467 LYS Chi-restraints excluded: chain 8 residue 602 VAL Chi-restraints excluded: chain 8 residue 609 ILE Chi-restraints excluded: chain 8 residue 634 HIS Chi-restraints excluded: chain 8 residue 635 ARG Chi-restraints excluded: chain 8 residue 656 VAL Chi-restraints excluded: chain 8 residue 665 TYR Chi-restraints excluded: chain 8 residue 681 ARG Chi-restraints excluded: chain 8 residue 697 VAL Chi-restraints excluded: chain 8 residue 734 ASP Chi-restraints excluded: chain 8 residue 739 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 699 optimal weight: 3.9990 chunk 938 optimal weight: 5.9990 chunk 269 optimal weight: 0.7980 chunk 811 optimal weight: 4.9990 chunk 130 optimal weight: 0.0970 chunk 244 optimal weight: 0.0980 chunk 881 optimal weight: 10.0000 chunk 369 optimal weight: 2.9990 chunk 905 optimal weight: 10.0000 chunk 111 optimal weight: 6.9990 chunk 162 optimal weight: 0.9990 overall best weight: 0.9982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 117 GLN B 143 ASN E 127 ASN E 135 GLN F 30 ASN ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 128 ASN O 38 GLN Q 59 GLN Q 72 ASN R 6 GLN T 59 ASN ** U 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 20 ASN h 32 ASN h 139 GLN j 61 GLN ** l 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 67 GLN n 126 GLN p 40 ASN q 5 ASN s 60 GLN t 20 ASN w 31 ASN ** x 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 13 GLN ** y 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 454 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 460 GLN 8 720 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3777 r_free = 0.3777 target = 0.151197 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3232 r_free = 0.3232 target = 0.111219 restraints weight = 217514.835| |-----------------------------------------------------------------------------| r_work (start): 0.3217 rms_B_bonded: 0.90 r_work: 0.3103 rms_B_bonded: 1.84 restraints_weight: 0.5000 r_work: 0.2997 rms_B_bonded: 3.04 restraints_weight: 0.2500 r_work (final): 0.2997 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2998 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2998 r_free = 0.2998 target_work(ls_wunit_k1) = 0.095 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2997 r_free = 0.2997 target_work(ls_wunit_k1) = 0.095 | | occupancies: max = 1.00 min = 1.00 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2997 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8419 moved from start: 0.6090 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.078 167250 Z= 0.192 Angle : 0.648 15.365 249538 Z= 0.346 Chirality : 0.034 0.410 31711 Planarity : 0.006 0.126 13842 Dihedral : 23.881 179.744 82061 Min Nonbonded Distance : 1.870 Molprobity Statistics. All-atom Clashscore : 14.69 Ramachandran Plot: Outliers : 0.22 % Allowed : 5.35 % Favored : 94.44 % Rotamer: Outliers : 4.44 % Allowed : 36.23 % Favored : 59.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.61 (0.10), residues: 6453 helix: 1.14 (0.11), residues: 2344 sheet: -1.29 (0.15), residues: 1161 loop : -1.27 (0.11), residues: 2948 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP 8 196 HIS 0.047 0.001 HIS 8 432 PHE 0.041 0.002 PHE h 130 TYR 0.024 0.002 TYR 8 205 ARG 0.016 0.001 ARG v 27 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 70761.58 seconds wall clock time: 1220 minutes 52.24 seconds (73252.24 seconds total)