Starting phenix.real_space_refine on Thu Mar 14 11:05:44 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5xxb_6778/03_2024/5xxb_6778_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5xxb_6778/03_2024/5xxb_6778.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.17 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5xxb_6778/03_2024/5xxb_6778.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5xxb_6778/03_2024/5xxb_6778.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5xxb_6778/03_2024/5xxb_6778_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5xxb_6778/03_2024/5xxb_6778_neut.pdb" } resolution = 3.17 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= 0.009 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: 5 Type Number sf(0) Gaussians P 3352 5.49 5 S 251 5.16 5 C 63425 2.51 5 N 22510 2.21 5 O 31895 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 38": "NH1" <-> "NH2" Residue "A TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 54": "NH1" <-> "NH2" Residue "A ASP 65": "OD1" <-> "OD2" Residue "A GLU 80": "OE1" <-> "OE2" Residue "A TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 128": "NH1" <-> "NH2" Residue "A ARG 147": "NH1" <-> "NH2" Residue "A ARG 227": "NH1" <-> "NH2" Residue "A ARG 242": "NH1" <-> "NH2" Residue "A ARG 247": "NH1" <-> "NH2" Residue "B ARG 8": "NH1" <-> "NH2" Residue "B ARG 10": "NH1" <-> "NH2" Residue "B PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 26": "NH1" <-> "NH2" Residue "B ASP 35": "OD1" <-> "OD2" Residue "B TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 100": "NH1" <-> "NH2" Residue "B ARG 117": "NH1" <-> "NH2" Residue "B TYR 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 210": "OE1" <-> "OE2" Residue "B ARG 231": "NH1" <-> "NH2" Residue "B ARG 236": "NH1" <-> "NH2" Residue "B ARG 239": "NH1" <-> "NH2" Residue "B ARG 258": "NH1" <-> "NH2" Residue "B PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 274": "NH1" <-> "NH2" Residue "B ARG 291": "NH1" <-> "NH2" Residue "B ARG 303": "NH1" <-> "NH2" Residue "B PHE 320": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 338": "NH1" <-> "NH2" Residue "B ARG 347": "NH1" <-> "NH2" Residue "B ARG 348": "NH1" <-> "NH2" Residue "B ARG 368": "NH1" <-> "NH2" Residue "B TYR 379": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 38": "NH1" <-> "NH2" Residue "C TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 156": "OE1" <-> "OE2" Residue "C ARG 184": "NH1" <-> "NH2" Residue "C TYR 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 267": "NH1" <-> "NH2" Residue "C ARG 294": "NH1" <-> "NH2" Residue "C ARG 306": "NH1" <-> "NH2" Residue "C ARG 331": "NH1" <-> "NH2" Residue "C ARG 372": "NH1" <-> "NH2" Residue "C PHE 386": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 15": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 24": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "D TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 59": "NH1" <-> "NH2" Residue "D TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 107": "NH1" <-> "NH2" Residue "D ARG 138": "NH1" <-> "NH2" Residue "D ARG 139": "NH1" <-> "NH2" Residue "D ARG 151": "NH1" <-> "NH2" Residue "D ARG 201": "NH1" <-> "NH2" Residue "D TYR 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 283": "NH1" <-> "NH2" Residue "E ARG 57": "NH1" <-> "NH2" Residue "E ARG 85": "NH1" <-> "NH2" Residue "E ARG 89": "NH1" <-> "NH2" Residue "E ASP 169": "OD1" <-> "OD2" Residue "E ARG 187": "NH1" <-> "NH2" Residue "F ARG 21": "NH1" <-> "NH2" Residue "F ARG 66": "NH1" <-> "NH2" Residue "F ARG 114": "NH1" <-> "NH2" Residue "F TYR 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 155": "NH1" <-> "NH2" Residue "F TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 225": "NH1" <-> "NH2" Residue "F ARG 232": "NH1" <-> "NH2" Residue "F GLU 237": "OE1" <-> "OE2" Residue "F ARG 239": "NH1" <-> "NH2" Residue "G ARG 45": "NH1" <-> "NH2" Residue "G ARG 56": "NH1" <-> "NH2" Residue "G ARG 57": "NH1" <-> "NH2" Residue "G ARG 61": "NH1" <-> "NH2" Residue "G TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 75": "NH1" <-> "NH2" Residue "G ARG 76": "NH1" <-> "NH2" Residue "G PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 105": "NH1" <-> "NH2" Residue "G TYR 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 188": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 240": "NH1" <-> "NH2" Residue "G ARG 241": "NH1" <-> "NH2" Residue "H ASP 19": "OD1" <-> "OD2" Residue "H ARG 23": "NH1" <-> "NH2" Residue "H TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 57": "OE1" <-> "OE2" Residue "H PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 121": "NH1" <-> "NH2" Residue "H ARG 167": "NH1" <-> "NH2" Residue "H ARG 168": "NH1" <-> "NH2" Residue "I ARG 32": "NH1" <-> "NH2" Residue "I TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 69": "NH1" <-> "NH2" Residue "I PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 154": "NH1" <-> "NH2" Residue "J ARG 33": "NH1" <-> "NH2" Residue "J ARG 36": "NH1" <-> "NH2" Residue "J ARG 56": "NH1" <-> "NH2" Residue "J ARG 62": "NH1" <-> "NH2" Residue "J TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 73": "NH1" <-> "NH2" Residue "J PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 154": "NH1" <-> "NH2" Residue "K ARG 19": "NH1" <-> "NH2" Residue "K ARG 30": "NH1" <-> "NH2" Residue "K PHE 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 100": "NH1" <-> "NH2" Residue "K ARG 103": "NH1" <-> "NH2" Residue "K ARG 114": "NH1" <-> "NH2" Residue "K PHE 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 127": "NH1" <-> "NH2" Residue "K PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 191": "NH1" <-> "NH2" Residue "L ARG 12": "NH1" <-> "NH2" Residue "L ARG 36": "NH1" <-> "NH2" Residue "L ARG 49": "NH1" <-> "NH2" Residue "L ARG 55": "NH1" <-> "NH2" Residue "L TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 68": "NH1" <-> "NH2" Residue "L ARG 103": "NH1" <-> "NH2" Residue "L ASP 110": "OD1" <-> "OD2" Residue "L ARG 111": "NH1" <-> "NH2" Residue "L ARG 121": "NH1" <-> "NH2" Residue "M GLU 8": "OE1" <-> "OE2" Residue "M ARG 20": "NH1" <-> "NH2" Residue "M ARG 26": "NH1" <-> "NH2" Residue "M TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 68": "NH1" <-> "NH2" Residue "M ARG 71": "NH1" <-> "NH2" Residue "M TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 176": "NH1" <-> "NH2" Residue "M ARG 184": "NH1" <-> "NH2" Residue "M ARG 189": "NH1" <-> "NH2" Residue "M ARG 202": "NH1" <-> "NH2" Residue "N ARG 103": "NH1" <-> "NH2" Residue "N ARG 125": "NH1" <-> "NH2" Residue "N ARG 133": "NH1" <-> "NH2" Residue "N ARG 144": "NH1" <-> "NH2" Residue "N ARG 148": "NH1" <-> "NH2" Residue "N ARG 155": "NH1" <-> "NH2" Residue "N GLU 159": "OE1" <-> "OE2" Residue "N GLU 172": "OE1" <-> "OE2" Residue "N ARG 183": "NH1" <-> "NH2" Residue "N ARG 194": "NH1" <-> "NH2" Residue "N PHE 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 203": "NH1" <-> "NH2" Residue "N ARG 221": "NH1" <-> "NH2" Residue "O TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 21": "OD1" <-> "OD2" Residue "O ARG 23": "NH1" <-> "NH2" Residue "O ARG 62": "NH1" <-> "NH2" Residue "O PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 102": "NH1" <-> "NH2" Residue "O TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 153": "OE1" <-> "OE2" Residue "P TYR 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 38": "NH1" <-> "NH2" Residue "P ARG 43": "NH1" <-> "NH2" Residue "P PHE 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 57": "NH1" <-> "NH2" Residue "P ARG 90": "NH1" <-> "NH2" Residue "P PHE 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 128": "NH1" <-> "NH2" Residue "P ARG 139": "NH1" <-> "NH2" Residue "P ARG 179": "NH1" <-> "NH2" Residue "P ARG 180": "NH1" <-> "NH2" Residue "P TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 8": "NH1" <-> "NH2" Residue "Q ARG 19": "NH1" <-> "NH2" Residue "Q ARG 20": "NH1" <-> "NH2" Residue "Q ASP 24": "OD1" <-> "OD2" Residue "Q ARG 73": "NH1" <-> "NH2" Residue "Q ARG 80": "NH1" <-> "NH2" Residue "Q TYR 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 135": "NH1" <-> "NH2" Residue "R ARG 39": "NH1" <-> "NH2" Residue "R GLU 73": "OE1" <-> "OE2" Residue "R PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 87": "NH1" <-> "NH2" Residue "R TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 75": "OE1" <-> "OE2" Residue "S ARG 83": "NH1" <-> "NH2" Residue "S ARG 108": "NH1" <-> "NH2" Residue "S PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 85": "NH1" <-> "NH2" Residue "U TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 41": "NH1" <-> "NH2" Residue "V ARG 64": "NH1" <-> "NH2" Residue "W ARG 44": "NH1" <-> "NH2" Residue "W ARG 51": "NH1" <-> "NH2" Residue "W ARG 65": "NH1" <-> "NH2" Residue "W ARG 66": "NH1" <-> "NH2" Residue "W PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 149": "NH1" <-> "NH2" Residue "X ARG 11": "NH1" <-> "NH2" Residue "X PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 65": "NH1" <-> "NH2" Residue "X ARG 74": "NH1" <-> "NH2" Residue "X ASP 113": "OD1" <-> "OD2" Residue "X ARG 120": "NH1" <-> "NH2" Residue "Y ARG 66": "NH1" <-> "NH2" Residue "Y PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 83": "NH1" <-> "NH2" Residue "Y ARG 141": "NH1" <-> "NH2" Residue "Z TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 115": "OD1" <-> "OD2" Residue "Z GLU 133": "OE1" <-> "OE2" Residue "a ARG 18": "NH1" <-> "NH2" Residue "a ARG 28": "NH1" <-> "NH2" Residue "a ARG 41": "NH1" <-> "NH2" Residue "b ARG 55": "NH1" <-> "NH2" Residue "b TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 89": "NH1" <-> "NH2" Residue "c TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 39": "NH1" <-> "NH2" Residue "c ARG 78": "NH1" <-> "NH2" Residue "c ARG 82": "NH1" <-> "NH2" Residue "c ARG 85": "NH1" <-> "NH2" Residue "c ARG 87": "NH1" <-> "NH2" Residue "c GLU 95": "OE1" <-> "OE2" Residue "c TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 119": "OE1" <-> "OE2" Residue "d ARG 15": "NH1" <-> "NH2" Residue "d ARG 29": "NH1" <-> "NH2" Residue "d ARG 35": "NH1" <-> "NH2" Residue "d TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 107": "NH1" <-> "NH2" Residue "d ARG 108": "NH1" <-> "NH2" Residue "d ARG 113": "NH1" <-> "NH2" Residue "e ARG 11": "NH1" <-> "NH2" Residue "e TYR 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 43": "NH1" <-> "NH2" Residue "e TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 75": "NH1" <-> "NH2" Residue "e ARG 77": "NH1" <-> "NH2" Residue "e PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 9": "NH1" <-> "NH2" Residue "f ARG 19": "NH1" <-> "NH2" Residue "f ARG 24": "NH1" <-> "NH2" Residue "f ARG 68": "NH1" <-> "NH2" Residue "f ARG 86": "NH1" <-> "NH2" Residue "f ARG 88": "NH1" <-> "NH2" Residue "f ARG 91": "NH1" <-> "NH2" Residue "g ARG 93": "NH1" <-> "NH2" Residue "g ARG 94": "NH1" <-> "NH2" Residue "g ARG 110": "NH1" <-> "NH2" Residue "g PHE 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 10": "NH1" <-> "NH2" Residue "h ARG 42": "NH1" <-> "NH2" Residue "h TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 87": "NH1" <-> "NH2" Residue "h ARG 98": "NH1" <-> "NH2" Residue "i ARG 14": "NH1" <-> "NH2" Residue "i ARG 27": "NH1" <-> "NH2" Residue "i ARG 48": "NH1" <-> "NH2" Residue "i ARG 58": "NH1" <-> "NH2" Residue "i ARG 59": "NH1" <-> "NH2" Residue "i ARG 75": "NH1" <-> "NH2" Residue "i ARG 76": "NH1" <-> "NH2" Residue "i GLU 83": "OE1" <-> "OE2" Residue "j ARG 6": "NH1" <-> "NH2" Residue "j ARG 22": "NH1" <-> "NH2" Residue "j PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 15": "NH1" <-> "NH2" Residue "k ARG 28": "NH1" <-> "NH2" Residue "k ARG 36": "NH1" <-> "NH2" Residue "n ARG 42": "NH1" <-> "NH2" Residue "n ARG 45": "NH1" <-> "NH2" Residue "o ARG 23": "NH1" <-> "NH2" Residue "o TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 85": "NH1" <-> "NH2" Residue "p ARG 30": "NH1" <-> "NH2" Residue "p ARG 72": "NH1" <-> "NH2" Residue "p ARG 103": "NH1" <-> "NH2" Residue "p ARG 104": "NH1" <-> "NH2" Time to flip residues: 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 121433 Number of models: 1 Model: "" Number of chains: 44 Chain: "1" Number of atoms: 65598 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3077, 65598 Classifications: {'RNA': 3077} Modifications used: {'rna2p_pur': 301, 'rna2p_pyr': 220, 'rna3p_pur': 1318, 'rna3p_pyr': 1238} Link IDs: {'rna2p': 520, 'rna3p': 2556} Chain breaks: 23 Chain: "3" Number of atoms: 2519 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 2519 Classifications: {'RNA': 118} Modifications used: {'rna2p_pur': 6, 'rna2p_pyr': 7, 'rna3p_pur': 55, 'rna3p_pyr': 50} Link IDs: {'rna2p': 12, 'rna3p': 105} Chain breaks: 2 Chain: "4" Number of atoms: 3339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 3339 Classifications: {'RNA': 157} Modifications used: {'rna2p_pur': 18, 'rna2p_pyr': 9, 'rna3p_pur': 62, 'rna3p_pyr': 68} Link IDs: {'rna2p': 27, 'rna3p': 129} Chain breaks: 1 Chain: "A" Number of atoms: 1882 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1882 Classifications: {'peptide': 246} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 233} Chain: "B" Number of atoms: 2942 Number of conformers: 1 Conformer: "" Number of residues, atoms: 369, 2942 Classifications: {'peptide': 369} Link IDs: {'PCIS': 2, 'PTRANS': 20, 'TRANS': 346} Chain breaks: 8 Chain: "C" Number of atoms: 3060 Number of conformers: 1 Conformer: "" Number of residues, atoms: 394, 3060 Classifications: {'peptide': 394} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 374} Chain breaks: 6 Chain: "D" Number of atoms: 2123 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 2123 Classifications: {'peptide': 261} Link IDs: {'PTRANS': 7, 'TRANS': 253} Chain breaks: 3 Chain: "E" Number of atoms: 971 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 971 Classifications: {'peptide': 124} Link IDs: {'CIS': 1, 'PTRANS': 6, 'TRANS': 116} Chain breaks: 4 Chain: "F" Number of atoms: 2059 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 2059 Classifications: {'peptide': 250} Link IDs: {'PTRANS': 12, 'TRANS': 237} Chain breaks: 1 Chain: "G" Number of atoms: 1877 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1877 Classifications: {'peptide': 233} Link IDs: {'PTRANS': 12, 'TRANS': 220} Chain breaks: 3 Chain: "H" Number of atoms: 1478 Number of conformers: 1 Conformer: "" Number of residues, atoms: 187, 1478 Classifications: {'peptide': 187} Link IDs: {'CIS': 1, 'PTRANS': 4, 'TRANS': 181} Chain: "I" Number of atoms: 1540 Number of conformers: 1 Conformer: "" Number of residues, atoms: 193, 1540 Classifications: {'peptide': 193} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 183} Chain breaks: 3 Chain: "J" Number of atoms: 1343 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1343 Classifications: {'peptide': 166} Link IDs: {'PTRANS': 4, 'TRANS': 161} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "K" Number of atoms: 1593 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1593 Classifications: {'peptide': 199} Link IDs: {'CIS': 1, 'PTRANS': 11, 'TRANS': 186} Chain breaks: 2 Chain: "L" Number of atoms: 1063 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1063 Classifications: {'peptide': 131} Link IDs: {'CIS': 1, 'PTRANS': 4, 'TRANS': 125} Chain: "M" Number of atoms: 1683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1683 Classifications: {'peptide': 202} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 194} Chain breaks: 2 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Chain: "N" Number of atoms: 1645 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1645 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 7, 'TRANS': 192} Chain breaks: 1 Chain: "O" Number of atoms: 1286 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1286 Classifications: {'peptide': 158} Link IDs: {'CIS': 1, 'PTRANS': 6, 'TRANS': 150} Chain breaks: 1 Chain: "P" Number of atoms: 1477 Number of conformers: 1 Conformer: "" Number of residues, atoms: 186, 1477 Classifications: {'peptide': 186} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 8, 'TRANS': 176} Chain: "Q" Number of atoms: 1473 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1473 Classifications: {'peptide': 176} Link IDs: {'PTRANS': 2, 'TRANS': 173} Chain: "R" Number of atoms: 1492 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1492 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 10, 'TRANS': 171} Chain: "S" Number of atoms: 1231 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1231 Classifications: {'peptide': 154} Link IDs: {'PTRANS': 8, 'TRANS': 145} Chain: "T" Number of atoms: 827 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 827 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 2, 'TRANS': 96} Chain breaks: 1 Chain: "U" Number of atoms: 968 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 968 Classifications: {'peptide': 129} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "V" Number of atoms: 533 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 533 Classifications: {'peptide': 63} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "W" Number of atoms: 1038 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1038 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 120} Chain: "X" Number of atoms: 1011 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 1011 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 4, 'TRANS': 119} Chain: "Y" Number of atoms: 1163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1163 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Chain breaks: 1 Chain: "Z" Number of atoms: 1136 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1136 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 6, 'TRANS': 138} Chain breaks: 1 Chain: "a" Number of atoms: 404 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 404 Classifications: {'peptide': 49} Link IDs: {'CIS': 1, 'PTRANS': 2, 'TRANS': 45} Chain breaks: 1 Chain: "b" Number of atoms: 725 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 725 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 1, 'TRANS': 94} Chain breaks: 1 Chain: "c" Number of atoms: 908 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 908 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 4, 'TRANS': 102} Chain breaks: 1 Chain: "d" Number of atoms: 1011 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 1011 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "e" Number of atoms: 854 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 854 Classifications: {'peptide': 105} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 98} Chain breaks: 1 Chain: "f" Number of atoms: 863 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 863 Classifications: {'peptide': 107} Link IDs: {'CIS': 1, 'PTRANS': 7, 'TRANS': 98} Chain: "g" Number of atoms: 981 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 981 Classifications: {'peptide': 121} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 118} Chain: "h" Number of atoms: 772 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 772 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 4, 'TRANS': 92} Chain breaks: 1 Chain: "i" Number of atoms: 688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 688 Classifications: {'peptide': 87} Link IDs: {'PTRANS': 3, 'TRANS': 83} Chain breaks: 2 Chain: "j" Number of atoms: 591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 591 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 4, 'TRANS': 67} Chain breaks: 1 Chain: "k" Number of atoms: 419 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 419 Classifications: {'peptide': 49} Link IDs: {'PTRANS': 3, 'TRANS': 45} Chain: "l" Number of atoms: 419 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 419 Classifications: {'peptide': 52} Link IDs: {'PTRANS': 5, 'TRANS': 46} Chain: "n" Number of atoms: 790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 790 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 5, 'TRANS': 91} Chain: "o" Number of atoms: 684 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 684 Classifications: {'peptide': 90} Link IDs: {'PTRANS': 1, 'TRANS': 88} Chain: "p" Number of atoms: 974 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 974 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 3, 'TRANS': 118} Chain breaks: 1 Time building chain proxies: 43.76, per 1000 atoms: 0.36 Number of scatterers: 121433 At special positions: 0 Unit cell: (212.52, 232.32, 260.04, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 251 16.00 P 3352 15.00 O 31895 8.00 N 22510 7.00 C 63425 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS i 22 " - pdb=" SG CYS i 25 " distance=2.01 Simple disulfide: pdb=" SG CYS i 22 " - pdb=" SG CYS i 40 " distance=2.23 Simple disulfide: pdb=" SG CYS i 25 " - pdb=" SG CYS i 37 " distance=2.52 Simple disulfide: pdb=" SG CYS i 25 " - pdb=" SG CYS i 40 " distance=1.71 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: 41.16 Conformation dependent library (CDL) restraints added in 7.0 seconds 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11574 Finding SS restraints... Secondary structure from input PDB file: 200 helices and 68 sheets defined 36.3% alpha, 14.1% beta 933 base pairs and 1779 stacking pairs defined. Time for finding SS restraints: 34.77 Creating SS restraints... Processing helix chain 'A' and resid 7 through 11 removed outlier: 3.562A pdb=" N LYS A 10 " --> pdb=" O ALA A 7 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLY A 11 " --> pdb=" O GLN A 8 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 7 through 11' Processing helix chain 'A' and resid 33 through 38 removed outlier: 3.837A pdb=" N ARG A 37 " --> pdb=" O ASP A 33 " (cutoff:3.500A) Processing helix chain 'A' and resid 181 through 191 removed outlier: 3.506A pdb=" N ALA A 185 " --> pdb=" O LYS A 181 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS A 188 " --> pdb=" O ASN A 184 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N VAL A 191 " --> pdb=" O HIS A 187 " (cutoff:3.500A) Processing helix chain 'B' and resid 111 through 116 Processing helix chain 'B' and resid 117 through 119 No H-bonds generated for 'chain 'B' and resid 117 through 119' Processing helix chain 'B' and resid 131 through 139 removed outlier: 3.633A pdb=" N LYS B 135 " --> pdb=" O THR B 131 " (cutoff:3.500A) Processing helix chain 'B' and resid 145 through 153 removed outlier: 3.642A pdb=" N ARG B 149 " --> pdb=" O ALA B 145 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N MET B 150 " --> pdb=" O GLU B 146 " (cutoff:3.500A) Processing helix chain 'B' and resid 186 through 196 removed outlier: 3.753A pdb=" N VAL B 191 " --> pdb=" O ILE B 187 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LYS B 196 " --> pdb=" O ASP B 192 " (cutoff:3.500A) Processing helix chain 'B' and resid 227 through 233 Processing helix chain 'B' and resid 371 through 380 Processing helix chain 'C' and resid 34 through 46 removed outlier: 3.594A pdb=" N PHE C 39 " --> pdb=" O ASP C 35 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LYS C 46 " --> pdb=" O THR C 42 " (cutoff:3.500A) Processing helix chain 'C' and resid 47 through 49 No H-bonds generated for 'chain 'C' and resid 47 through 49' Processing helix chain 'C' and resid 116 through 130 Processing helix chain 'C' and resid 133 through 140 removed outlier: 3.548A pdb=" N VAL C 137 " --> pdb=" O LEU C 133 " (cutoff:3.500A) Processing helix chain 'C' and resid 156 through 159 Processing helix chain 'C' and resid 163 through 175 removed outlier: 3.560A pdb=" N LYS C 169 " --> pdb=" O ARG C 165 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N LEU C 171 " --> pdb=" O ALA C 167 " (cutoff:3.500A) Processing helix chain 'C' and resid 178 through 186 removed outlier: 3.845A pdb=" N VAL C 183 " --> pdb=" O GLU C 179 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ARG C 184 " --> pdb=" O LEU C 180 " (cutoff:3.500A) Processing helix chain 'C' and resid 193 through 197 removed outlier: 3.528A pdb=" N LYS C 196 " --> pdb=" O GLY C 193 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 224 removed outlier: 3.858A pdb=" N ARG C 223 " --> pdb=" O THR C 219 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N ASN C 224 " --> pdb=" O ARG C 220 " (cutoff:3.500A) Processing helix chain 'C' and resid 237 through 242 removed outlier: 3.592A pdb=" N LEU C 241 " --> pdb=" O ASN C 237 " (cutoff:3.500A) Processing helix chain 'C' and resid 255 through 266 removed outlier: 3.601A pdb=" N LEU C 261 " --> pdb=" O ALA C 257 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N GLN C 262 " --> pdb=" O PHE C 258 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LEU C 263 " --> pdb=" O LYS C 259 " (cutoff:3.500A) Processing helix chain 'C' and resid 292 through 297 Processing helix chain 'C' and resid 298 through 303 removed outlier: 3.599A pdb=" N ARG C 303 " --> pdb=" O GLU C 299 " (cutoff:3.500A) Processing helix chain 'C' and resid 335 through 348 Processing helix chain 'C' and resid 350 through 405 removed outlier: 3.691A pdb=" N ARG C 354 " --> pdb=" O GLY C 350 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N LEU C 356 " --> pdb=" O LYS C 352 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLU C 367 " --> pdb=" O ALA C 363 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS C 369 " --> pdb=" O ARG C 365 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N HIS C 371 " --> pdb=" O GLU C 367 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ARG C 372 " --> pdb=" O HIS C 368 " (cutoff:3.500A) removed outlier: 5.162A pdb=" N GLN C 373 " --> pdb=" O LYS C 369 " (cutoff:3.500A) removed outlier: 5.656A pdb=" N SER C 374 " --> pdb=" O LYS C 370 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ARG C 376 " --> pdb=" O ARG C 372 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ARG C 377 " --> pdb=" O GLN C 373 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA C 379 " --> pdb=" O ALA C 375 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N ALA C 385 " --> pdb=" O GLU C 381 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU C 394 " --> pdb=" O MET C 390 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS C 401 " --> pdb=" O ALA C 397 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA C 405 " --> pdb=" O LYS C 401 " (cutoff:3.500A) Processing helix chain 'D' and resid 9 through 16 removed outlier: 3.783A pdb=" N PHE D 13 " --> pdb=" O ASN D 9 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LYS D 14 " --> pdb=" O LYS D 10 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG D 15 " --> pdb=" O ALA D 11 " (cutoff:3.500A) Processing helix chain 'D' and resid 29 through 38 removed outlier: 3.766A pdb=" N ALA D 35 " --> pdb=" O ALA D 31 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU D 38 " --> pdb=" O ARG D 34 " (cutoff:3.500A) Processing helix chain 'D' and resid 81 through 83 No H-bonds generated for 'chain 'D' and resid 81 through 83' Processing helix chain 'D' and resid 94 through 114 removed outlier: 4.028A pdb=" N ARG D 108 " --> pdb=" O LEU D 104 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU D 110 " --> pdb=" O ALA D 106 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLN D 112 " --> pdb=" O ARG D 108 " (cutoff:3.500A) Processing helix chain 'D' and resid 157 through 169 Processing helix chain 'D' and resid 194 through 203 removed outlier: 4.056A pdb=" N HIS D 198 " --> pdb=" O ASP D 194 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ARG D 201 " --> pdb=" O ALA D 197 " (cutoff:3.500A) Processing helix chain 'D' and resid 204 through 218 removed outlier: 4.301A pdb=" N GLU D 216 " --> pdb=" O ARG D 212 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLU D 217 " --> pdb=" O GLN D 213 " (cutoff:3.500A) Processing helix chain 'D' and resid 219 through 225 Processing helix chain 'D' and resid 226 through 232 Processing helix chain 'D' and resid 238 through 251 removed outlier: 3.560A pdb=" N TYR D 243 " --> pdb=" O ILE D 239 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LYS D 244 " --> pdb=" O GLU D 240 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N HIS D 247 " --> pdb=" O TYR D 243 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ALA D 248 " --> pdb=" O LYS D 244 " (cutoff:3.500A) Processing helix chain 'D' and resid 288 through 299 removed outlier: 3.745A pdb=" N ARG D 295 " --> pdb=" O GLN D 291 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLN D 297 " --> pdb=" O ARG D 293 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN D 298 " --> pdb=" O GLU D 294 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LYS D 299 " --> pdb=" O ARG D 295 " (cutoff:3.500A) Processing helix chain 'E' and resid 87 through 89 No H-bonds generated for 'chain 'E' and resid 87 through 89' Processing helix chain 'E' and resid 149 through 159 removed outlier: 3.719A pdb=" N GLN E 153 " --> pdb=" O ALA E 149 " (cutoff:3.500A) Processing helix chain 'E' and resid 159 through 166 removed outlier: 3.970A pdb=" N LEU E 163 " --> pdb=" O ASP E 159 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ALA E 164 " --> pdb=" O LYS E 160 " (cutoff:3.500A) Processing helix chain 'E' and resid 169 through 178 Processing helix chain 'F' and resid 21 through 83 removed outlier: 3.739A pdb=" N LYS F 25 " --> pdb=" O ARG F 21 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASP F 29 " --> pdb=" O LYS F 25 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N VAL F 30 " --> pdb=" O ILE F 26 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LYS F 31 " --> pdb=" O ALA F 27 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS F 46 " --> pdb=" O ALA F 42 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N HIS F 52 " --> pdb=" O HIS F 48 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N TYR F 59 " --> pdb=" O LYS F 55 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LYS F 60 " --> pdb=" O MET F 56 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N TYR F 61 " --> pdb=" O ARG F 57 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ILE F 73 " --> pdb=" O ARG F 69 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS F 76 " --> pdb=" O LEU F 72 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LYS F 80 " --> pdb=" O LYS F 76 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLY F 83 " --> pdb=" O ALA F 79 " (cutoff:3.500A) Processing helix chain 'F' and resid 106 through 116 removed outlier: 3.509A pdb=" N ARG F 114 " --> pdb=" O LYS F 110 " (cutoff:3.500A) Processing helix chain 'F' and resid 130 through 141 removed outlier: 4.241A pdb=" N ALA F 139 " --> pdb=" O GLU F 135 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N VAL F 140 " --> pdb=" O MET F 136 " (cutoff:3.500A) Processing helix chain 'F' and resid 150 through 161 Processing helix chain 'F' and resid 179 through 188 removed outlier: 4.397A pdb=" N VAL F 183 " --> pdb=" O ALA F 179 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N HIS F 186 " --> pdb=" O ILE F 182 " (cutoff:3.500A) Processing helix chain 'F' and resid 195 through 204 removed outlier: 3.629A pdb=" N VAL F 199 " --> pdb=" O VAL F 195 " (cutoff:3.500A) Processing helix chain 'F' and resid 208 through 215 removed outlier: 3.640A pdb=" N ALA F 212 " --> pdb=" O TYR F 208 " (cutoff:3.500A) Processing helix chain 'F' and resid 249 through 258 removed outlier: 3.943A pdb=" N ARG F 256 " --> pdb=" O GLU F 252 " (cutoff:3.500A) Processing helix chain 'G' and resid 66 through 82 removed outlier: 4.531A pdb=" N ARG G 76 " --> pdb=" O GLN G 72 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLN G 80 " --> pdb=" O ARG G 76 " (cutoff:3.500A) Processing helix chain 'G' and resid 87 through 93 removed outlier: 3.732A pdb=" N PHE G 91 " --> pdb=" O ILE G 88 " (cutoff:3.500A) Processing helix chain 'G' and resid 96 through 108 removed outlier: 3.512A pdb=" N GLN G 102 " --> pdb=" O ASN G 98 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU G 103 " --> pdb=" O GLN G 99 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LEU G 106 " --> pdb=" O GLN G 102 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA G 108 " --> pdb=" O MET G 104 " (cutoff:3.500A) Processing helix chain 'G' and resid 109 through 111 No H-bonds generated for 'chain 'G' and resid 109 through 111' Processing helix chain 'G' and resid 116 through 126 removed outlier: 3.885A pdb=" N GLN G 120 " --> pdb=" O ALA G 116 " (cutoff:3.500A) Processing helix chain 'G' and resid 132 through 137 removed outlier: 3.624A pdb=" N ALA G 135 " --> pdb=" O GLY G 132 " (cutoff:3.500A) Processing helix chain 'G' and resid 146 through 156 removed outlier: 4.212A pdb=" N ASP G 152 " --> pdb=" O ASN G 148 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 176 removed outlier: 4.778A pdb=" N PHE G 176 " --> pdb=" O GLU G 172 " (cutoff:3.500A) Processing helix chain 'G' and resid 176 through 185 Processing helix chain 'G' and resid 193 through 202 removed outlier: 3.655A pdb=" N LEU G 197 " --> pdb=" O GLY G 193 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N LEU G 200 " --> pdb=" O ARG G 196 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL G 201 " --> pdb=" O LEU G 197 " (cutoff:3.500A) Processing helix chain 'G' and resid 218 through 233 removed outlier: 3.640A pdb=" N LYS G 227 " --> pdb=" O GLU G 223 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ILE G 228 " --> pdb=" O ALA G 224 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N TYR G 229 " --> pdb=" O GLN G 225 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA G 231 " --> pdb=" O LYS G 227 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 271 removed outlier: 3.745A pdb=" N LYS G 258 " --> pdb=" O HIS G 254 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ASN G 264 " --> pdb=" O GLU G 260 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LYS G 269 " --> pdb=" O ILE G 265 " (cutoff:3.500A) Processing helix chain 'H' and resid 64 through 66 No H-bonds generated for 'chain 'H' and resid 64 through 66' Processing helix chain 'H' and resid 67 through 86 removed outlier: 3.940A pdb=" N THR H 71 " --> pdb=" O SER H 67 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N CYS H 73 " --> pdb=" O ILE H 69 " (cutoff:3.500A) Processing helix chain 'H' and resid 149 through 164 removed outlier: 3.839A pdb=" N VAL H 153 " --> pdb=" O ASP H 149 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ILE H 160 " --> pdb=" O SER H 156 " (cutoff:3.500A) Processing helix chain 'I' and resid 62 through 81 removed outlier: 3.561A pdb=" N LYS I 74 " --> pdb=" O VAL I 70 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LYS I 78 " --> pdb=" O LYS I 74 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLY I 81 " --> pdb=" O ILE I 77 " (cutoff:3.500A) Processing helix chain 'I' and resid 145 through 156 removed outlier: 3.651A pdb=" N THR I 150 " --> pdb=" O ALA I 146 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LEU I 152 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG I 154 " --> pdb=" O THR I 150 " (cutoff:3.500A) Processing helix chain 'I' and resid 157 through 159 No H-bonds generated for 'chain 'I' and resid 157 through 159' Processing helix chain 'I' and resid 177 through 183 removed outlier: 4.094A pdb=" N LYS I 182 " --> pdb=" O LYS I 178 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LYS I 183 " --> pdb=" O VAL I 179 " (cutoff:3.500A) Processing helix chain 'J' and resid 28 through 43 removed outlier: 3.583A pdb=" N ARG J 33 " --> pdb=" O ASP J 29 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA J 34 " --> pdb=" O ARG J 30 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL J 37 " --> pdb=" O ARG J 33 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LEU J 38 " --> pdb=" O ALA J 34 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 89 removed outlier: 3.879A pdb=" N VAL J 87 " --> pdb=" O LYS J 83 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LYS J 88 " --> pdb=" O GLY J 84 " (cutoff:3.500A) Processing helix chain 'J' and resid 110 through 113 Processing helix chain 'J' and resid 137 through 142 removed outlier: 4.249A pdb=" N HIS J 141 " --> pdb=" O ASN J 137 " (cutoff:3.500A) Processing helix chain 'J' and resid 156 through 167 removed outlier: 3.575A pdb=" N SER J 160 " --> pdb=" O THR J 156 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYS J 162 " --> pdb=" O GLU J 158 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLN J 166 " --> pdb=" O LYS J 162 " (cutoff:3.500A) Processing helix chain 'K' and resid 26 through 46 removed outlier: 3.547A pdb=" N GLN K 39 " --> pdb=" O ARG K 35 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N LYS K 44 " --> pdb=" O GLU K 40 " (cutoff:3.500A) Processing helix chain 'K' and resid 75 through 83 removed outlier: 3.619A pdb=" N VAL K 82 " --> pdb=" O GLU K 78 " (cutoff:3.500A) Processing helix chain 'K' and resid 88 through 93 removed outlier: 3.966A pdb=" N ILE K 92 " --> pdb=" O VAL K 88 " (cutoff:3.500A) Processing helix chain 'K' and resid 104 through 121 removed outlier: 3.838A pdb=" N LEU K 108 " --> pdb=" O SER K 104 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASN K 111 " --> pdb=" O SER K 107 " (cutoff:3.500A) Processing helix chain 'K' and resid 181 through 195 removed outlier: 3.712A pdb=" N LEU K 186 " --> pdb=" O ALA K 182 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ARG K 191 " --> pdb=" O ARG K 187 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N CYS K 193 " --> pdb=" O ALA K 189 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ASN K 195 " --> pdb=" O ARG K 191 " (cutoff:3.500A) Processing helix chain 'K' and resid 195 through 204 removed outlier: 3.627A pdb=" N LYS K 202 " --> pdb=" O LYS K 198 " (cutoff:3.500A) Processing helix chain 'L' and resid 71 through 83 removed outlier: 3.962A pdb=" N LYS L 76 " --> pdb=" O SER L 72 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ALA L 78 " --> pdb=" O THR L 74 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LYS L 81 " --> pdb=" O LYS L 77 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ASP L 82 " --> pdb=" O ALA L 78 " (cutoff:3.500A) Processing helix chain 'L' and resid 83 through 91 removed outlier: 3.560A pdb=" N ASN L 89 " --> pdb=" O ILE L 85 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N SER L 91 " --> pdb=" O LYS L 87 " (cutoff:3.500A) Processing helix chain 'L' and resid 93 through 105 removed outlier: 3.611A pdb=" N LEU L 98 " --> pdb=" O GLY L 94 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA L 104 " --> pdb=" O LYS L 100 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASN L 105 " --> pdb=" O GLU L 101 " (cutoff:3.500A) Processing helix chain 'L' and resid 107 through 132 removed outlier: 3.539A pdb=" N LEU L 114 " --> pdb=" O ASP L 110 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N MET L 115 " --> pdb=" O ARG L 111 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL L 124 " --> pdb=" O GLN L 120 " (cutoff:3.500A) Processing helix chain 'M' and resid 3 through 12 Processing helix chain 'M' and resid 16 through 33 removed outlier: 3.529A pdb=" N TRP M 28 " --> pdb=" O ARG M 24 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ARG M 31 " --> pdb=" O THR M 27 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN M 32 " --> pdb=" O TRP M 28 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU M 33 " --> pdb=" O GLU M 29 " (cutoff:3.500A) Processing helix chain 'M' and resid 44 through 51 removed outlier: 3.635A pdb=" N ARG M 50 " --> pdb=" O ASP M 46 " (cutoff:3.500A) Processing helix chain 'M' and resid 75 through 79 removed outlier: 3.615A pdb=" N GLY M 78 " --> pdb=" O VAL M 75 " (cutoff:3.500A) Processing helix chain 'M' and resid 97 through 106 Processing helix chain 'M' and resid 109 through 111 No H-bonds generated for 'chain 'M' and resid 109 through 111' Processing helix chain 'M' and resid 140 through 146 removed outlier: 3.867A pdb=" N ASP M 146 " --> pdb=" O ALA M 142 " (cutoff:3.500A) Processing helix chain 'M' and resid 147 through 158 removed outlier: 5.296A pdb=" N TRP M 151 " --> pdb=" O ARG M 148 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LEU M 152 " --> pdb=" O ILE M 149 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LYS M 154 " --> pdb=" O TRP M 151 " (cutoff:3.500A) Proline residue: M 155 - end of helix removed outlier: 3.770A pdb=" N LYS M 158 " --> pdb=" O PRO M 155 " (cutoff:3.500A) Processing helix chain 'M' and resid 166 through 174 removed outlier: 3.586A pdb=" N LYS M 170 " --> pdb=" O THR M 166 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N TYR M 172 " --> pdb=" O ALA M 168 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY M 174 " --> pdb=" O LYS M 170 " (cutoff:3.500A) Processing helix chain 'M' and resid 188 through 196 Processing helix chain 'N' and resid 81 through 95 removed outlier: 3.730A pdb=" N VAL N 88 " --> pdb=" O ARG N 84 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS N 91 " --> pdb=" O SER N 87 " (cutoff:3.500A) Processing helix chain 'N' and resid 103 through 106 removed outlier: 3.580A pdb=" N ASP N 106 " --> pdb=" O ARG N 103 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 103 through 106' Processing helix chain 'N' and resid 112 through 126 removed outlier: 3.832A pdb=" N LEU N 126 " --> pdb=" O ARG N 122 " (cutoff:3.500A) Processing helix chain 'N' and resid 141 through 152 removed outlier: 3.505A pdb=" N THR N 149 " --> pdb=" O ILE N 145 " (cutoff:3.500A) Processing helix chain 'N' and resid 158 through 168 removed outlier: 3.542A pdb=" N LEU N 165 " --> pdb=" O GLY N 161 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU N 168 " --> pdb=" O ALA N 164 " (cutoff:3.500A) Processing helix chain 'N' and resid 190 through 195 Processing helix chain 'N' and resid 204 through 211 removed outlier: 3.537A pdb=" N VAL N 211 " --> pdb=" O LEU N 207 " (cutoff:3.500A) Processing helix chain 'N' and resid 215 through 255 removed outlier: 3.961A pdb=" N VAL N 219 " --> pdb=" O HIS N 215 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU N 223 " --> pdb=" O VAL N 219 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR N 228 " --> pdb=" O GLU N 224 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LYS N 236 " --> pdb=" O ALA N 232 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLN N 244 " --> pdb=" O ARG N 240 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLN N 249 " --> pdb=" O THR N 245 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N PHE N 250 " --> pdb=" O GLU N 246 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR N 253 " --> pdb=" O GLN N 249 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU N 255 " --> pdb=" O ALA N 251 " (cutoff:3.500A) Processing helix chain 'N' and resid 256 through 264 removed outlier: 3.702A pdb=" N VAL N 260 " --> pdb=" O PRO N 256 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ALA N 261 " --> pdb=" O LYS N 257 " (cutoff:3.500A) Processing helix chain 'O' and resid 25 through 37 removed outlier: 3.531A pdb=" N ALA O 31 " --> pdb=" O LYS O 27 " (cutoff:3.500A) Processing helix chain 'O' and resid 46 through 59 removed outlier: 3.609A pdb=" N ASP O 56 " --> pdb=" O LYS O 52 " (cutoff:3.500A) Processing helix chain 'O' and resid 76 through 83 removed outlier: 3.520A pdb=" N ALA O 79 " --> pdb=" O LYS O 76 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLU O 81 " --> pdb=" O GLN O 78 " (cutoff:3.500A) Processing helix chain 'O' and resid 90 through 111 removed outlier: 3.512A pdb=" N PHE O 96 " --> pdb=" O LYS O 92 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N MET O 110 " --> pdb=" O SER O 106 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LYS O 111 " --> pdb=" O ASN O 107 " (cutoff:3.500A) Processing helix chain 'O' and resid 138 through 140 No H-bonds generated for 'chain 'O' and resid 138 through 140' Processing helix chain 'P' and resid 23 through 41 removed outlier: 3.894A pdb=" N ASN P 41 " --> pdb=" O ALA P 37 " (cutoff:3.500A) Processing helix chain 'P' and resid 42 through 53 removed outlier: 3.702A pdb=" N ALA P 46 " --> pdb=" O SER P 42 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N MET P 53 " --> pdb=" O LEU P 49 " (cutoff:3.500A) Processing helix chain 'P' and resid 64 through 71 removed outlier: 3.897A pdb=" N ARG P 69 " --> pdb=" O SER P 65 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N MET P 71 " --> pdb=" O LEU P 67 " (cutoff:3.500A) Processing helix chain 'P' and resid 105 through 116 Processing helix chain 'P' and resid 121 through 129 removed outlier: 3.680A pdb=" N LEU P 127 " --> pdb=" O ASP P 123 " (cutoff:3.500A) Processing helix chain 'P' and resid 145 through 150 removed outlier: 4.068A pdb=" N HIS P 150 " --> pdb=" O GLU P 146 " (cutoff:3.500A) Processing helix chain 'Q' and resid 4 through 14 Processing helix chain 'Q' and resid 27 through 34 removed outlier: 3.588A pdb=" N SER Q 32 " --> pdb=" O ALA Q 28 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N MET Q 33 " --> pdb=" O SER Q 29 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ALA Q 34 " --> pdb=" O ASP Q 30 " (cutoff:3.500A) Processing helix chain 'Q' and resid 36 through 46 removed outlier: 3.720A pdb=" N LYS Q 42 " --> pdb=" O PHE Q 38 " (cutoff:3.500A) Processing helix chain 'Q' and resid 59 through 71 removed outlier: 3.508A pdb=" N ALA Q 71 " --> pdb=" O GLU Q 67 " (cutoff:3.500A) Processing helix chain 'Q' and resid 83 through 88 Processing helix chain 'Q' and resid 89 through 111 removed outlier: 3.534A pdb=" N ARG Q 97 " --> pdb=" O LEU Q 93 " (cutoff:3.500A) Processing helix chain 'Q' and resid 115 through 129 removed outlier: 3.503A pdb=" N HIS Q 120 " --> pdb=" O LYS Q 116 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 175 removed outlier: 3.879A pdb=" N LEU Q 137 " --> pdb=" O ASN Q 133 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N LYS Q 148 " --> pdb=" O GLU Q 144 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS Q 150 " --> pdb=" O ASN Q 146 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU Q 154 " --> pdb=" O LYS Q 150 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N GLN Q 157 " --> pdb=" O ALA Q 153 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA Q 166 " --> pdb=" O LYS Q 162 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LYS Q 175 " --> pdb=" O LYS Q 171 " (cutoff:3.500A) Processing helix chain 'R' and resid 40 through 56 removed outlier: 3.978A pdb=" N VAL R 45 " --> pdb=" O LYS R 41 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LYS R 54 " --> pdb=" O TYR R 50 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N MET R 55 " --> pdb=" O LEU R 51 " (cutoff:3.500A) Processing helix chain 'R' and resid 105 through 122 removed outlier: 3.532A pdb=" N ALA R 115 " --> pdb=" O SER R 111 " (cutoff:3.500A) Processing helix chain 'R' and resid 143 through 148 Processing helix chain 'S' and resid 28 through 32 removed outlier: 3.895A pdb=" N VAL S 32 " --> pdb=" O ARG S 29 " (cutoff:3.500A) Processing helix chain 'S' and resid 54 through 58 Processing helix chain 'S' and resid 102 through 118 removed outlier: 3.764A pdb=" N LYS S 110 " --> pdb=" O LEU S 106 " (cutoff:3.500A) Processing helix chain 'T' and resid 34 through 39 Processing helix chain 'T' and resid 44 through 56 removed outlier: 3.713A pdb=" N LEU T 48 " --> pdb=" O GLU T 44 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLU T 49 " --> pdb=" O ALA T 45 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE T 56 " --> pdb=" O LEU T 52 " (cutoff:3.500A) Processing helix chain 'T' and resid 87 through 102 removed outlier: 3.907A pdb=" N ILE T 91 " --> pdb=" O SER T 87 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N LYS T 92 " --> pdb=" O LYS T 88 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LYS T 101 " --> pdb=" O LYS T 97 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 72 removed outlier: 3.621A pdb=" N ARG U 72 " --> pdb=" O PRO U 69 " (cutoff:3.500A) Processing helix chain 'U' and resid 121 through 128 removed outlier: 3.658A pdb=" N ALA U 125 " --> pdb=" O GLY U 121 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LEU U 127 " --> pdb=" O GLU U 123 " (cutoff:3.500A) Processing helix chain 'U' and resid 128 through 135 removed outlier: 3.600A pdb=" N SER U 132 " --> pdb=" O TRP U 128 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ALA U 133 " --> pdb=" O PRO U 129 " (cutoff:3.500A) Processing helix chain 'V' and resid 40 through 50 removed outlier: 3.602A pdb=" N LEU V 46 " --> pdb=" O LYS V 42 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLN V 49 " --> pdb=" O SER V 45 " (cutoff:3.500A) Processing helix chain 'V' and resid 52 through 56 removed outlier: 3.585A pdb=" N LYS V 55 " --> pdb=" O LYS V 52 " (cutoff:3.500A) Processing helix chain 'V' and resid 59 through 66 Processing helix chain 'W' and resid 82 through 86 removed outlier: 3.660A pdb=" N ILE W 86 " --> pdb=" O ASP W 82 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 82 through 86' Processing helix chain 'W' and resid 93 through 103 removed outlier: 3.627A pdb=" N LYS W 98 " --> pdb=" O GLU W 94 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N LYS W 99 " --> pdb=" O SER W 95 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ILE W 100 " --> pdb=" O ALA W 96 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU W 101 " --> pdb=" O MET W 97 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLU W 102 " --> pdb=" O LYS W 98 " (cutoff:3.500A) Processing helix chain 'W' and resid 115 through 127 Processing helix chain 'W' and resid 155 through 164 removed outlier: 3.784A pdb=" N VAL W 159 " --> pdb=" O ASP W 155 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN W 161 " --> pdb=" O LEU W 157 " (cutoff:3.500A) Processing helix chain 'X' and resid 10 through 21 Processing helix chain 'X' and resid 22 through 30 removed outlier: 3.644A pdb=" N ARG X 27 " --> pdb=" O SER X 23 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N LYS X 28 " --> pdb=" O SER X 24 " (cutoff:3.500A) Processing helix chain 'X' and resid 37 through 42 removed outlier: 3.582A pdb=" N LYS X 41 " --> pdb=" O GLU X 37 " (cutoff:3.500A) Processing helix chain 'X' and resid 111 through 122 removed outlier: 3.581A pdb=" N LEU X 118 " --> pdb=" O ARG X 114 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU X 119 " --> pdb=" O LYS X 115 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG X 120 " --> pdb=" O ALA X 116 " (cutoff:3.500A) Processing helix chain 'Y' and resid 57 through 65 removed outlier: 3.506A pdb=" N MET Y 65 " --> pdb=" O ILE Y 61 " (cutoff:3.500A) Processing helix chain 'Y' and resid 86 through 91 removed outlier: 4.014A pdb=" N MET Y 90 " --> pdb=" O VAL Y 86 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ASP Y 91 " --> pdb=" O SER Y 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 86 through 91' Processing helix chain 'Y' and resid 102 through 105 Processing helix chain 'Y' and resid 106 through 123 removed outlier: 3.571A pdb=" N LYS Y 112 " --> pdb=" O LYS Y 108 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLY Y 113 " --> pdb=" O ALA Y 109 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LYS Y 116 " --> pdb=" O LYS Y 112 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU Y 120 " --> pdb=" O LYS Y 116 " (cutoff:3.500A) Processing helix chain 'Y' and resid 134 through 142 removed outlier: 3.766A pdb=" N LEU Y 138 " --> pdb=" O SER Y 134 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LEU Y 140 " --> pdb=" O ASP Y 136 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ARG Y 141 " --> pdb=" O LEU Y 137 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LYS Y 142 " --> pdb=" O LEU Y 138 " (cutoff:3.500A) Processing helix chain 'Z' and resid 6 through 12 removed outlier: 4.060A pdb=" N LYS Z 10 " --> pdb=" O ARG Z 6 " (cutoff:3.500A) Processing helix chain 'Z' and resid 41 through 46 Processing helix chain 'Z' and resid 78 through 82 Processing helix chain 'Z' and resid 85 through 92 removed outlier: 3.973A pdb=" N GLN Z 92 " --> pdb=" O GLU Z 88 " (cutoff:3.500A) Processing helix chain 'Z' and resid 102 through 106 Processing helix chain 'Z' and resid 129 through 139 removed outlier: 3.552A pdb=" N LYS Z 134 " --> pdb=" O LYS Z 130 " (cutoff:3.500A) Processing helix chain 'a' and resid 11 through 17 Processing helix chain 'a' and resid 36 through 50 removed outlier: 3.564A pdb=" N ARG a 44 " --> pdb=" O LEU a 40 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N MET a 50 " --> pdb=" O CYS a 46 " (cutoff:3.500A) Processing helix chain 'b' and resid 12 through 24 removed outlier: 4.195A pdb=" N GLN b 18 " --> pdb=" O ASN b 14 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU b 19 " --> pdb=" O SER b 15 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VAL b 20 " --> pdb=" O ARG b 16 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N MET b 21 " --> pdb=" O LEU b 17 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LYS b 22 " --> pdb=" O GLN b 18 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N SER b 23 " --> pdb=" O LEU b 19 " (cutoff:3.500A) Processing helix chain 'b' and resid 29 through 40 Processing helix chain 'b' and resid 52 through 67 removed outlier: 3.500A pdb=" N MET b 64 " --> pdb=" O GLU b 60 " (cutoff:3.500A) Processing helix chain 'b' and resid 76 through 85 removed outlier: 3.809A pdb=" N GLY b 81 " --> pdb=" O ASN b 77 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N THR b 82 " --> pdb=" O ASN b 78 " (cutoff:3.500A) Processing helix chain 'b' and resid 102 through 107 removed outlier: 4.480A pdb=" N SER b 106 " --> pdb=" O ASP b 102 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N VAL b 107 " --> pdb=" O ILE b 103 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 102 through 107' Processing helix chain 'c' and resid 24 through 28 Processing helix chain 'c' and resid 37 through 53 removed outlier: 3.614A pdb=" N LEU c 41 " --> pdb=" O ALA c 37 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLU c 43 " --> pdb=" O ARG c 39 " (cutoff:3.500A) Processing helix chain 'c' and resid 60 through 68 removed outlier: 3.520A pdb=" N PHE c 66 " --> pdb=" O LYS c 62 " (cutoff:3.500A) Processing helix chain 'c' and resid 69 through 71 No H-bonds generated for 'chain 'c' and resid 69 through 71' Processing helix chain 'd' and resid 42 through 47 Processing helix chain 'd' and resid 56 through 60 removed outlier: 3.500A pdb=" N TYR d 59 " --> pdb=" O ASN d 56 " (cutoff:3.500A) Processing helix chain 'd' and resid 81 through 88 removed outlier: 3.647A pdb=" N ILE d 84 " --> pdb=" O PRO d 81 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LEU d 86 " --> pdb=" O ASP d 83 " (cutoff:3.500A) Processing helix chain 'd' and resid 103 through 117 removed outlier: 3.797A pdb=" N GLU d 112 " --> pdb=" O ARG d 108 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN d 116 " --> pdb=" O GLU d 112 " (cutoff:3.500A) Processing helix chain 'e' and resid 42 through 47 removed outlier: 3.717A pdb=" N GLN e 47 " --> pdb=" O ARG e 43 " (cutoff:3.500A) Processing helix chain 'f' and resid 66 through 71 removed outlier: 3.778A pdb=" N THR f 71 " --> pdb=" O ARG f 68 " (cutoff:3.500A) Processing helix chain 'f' and resid 82 through 106 removed outlier: 3.521A pdb=" N GLU f 87 " --> pdb=" O ALA f 83 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLU f 96 " --> pdb=" O ALA f 92 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LYS f 99 " --> pdb=" O VAL f 95 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLN f 103 " --> pdb=" O LYS f 99 " (cutoff:3.500A) Processing helix chain 'g' and resid 5 through 10 removed outlier: 3.560A pdb=" N LEU g 9 " --> pdb=" O ARG g 5 " (cutoff:3.500A) Processing helix chain 'g' and resid 15 through 38 removed outlier: 3.648A pdb=" N ALA g 34 " --> pdb=" O GLN g 30 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 45 removed outlier: 3.623A pdb=" N LEU g 44 " --> pdb=" O ALA g 40 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N SER g 45 " --> pdb=" O ALA g 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 40 through 45' Processing helix chain 'g' and resid 45 through 73 removed outlier: 3.917A pdb=" N GLU g 49 " --> pdb=" O SER g 45 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LYS g 52 " --> pdb=" O THR g 48 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA g 69 " --> pdb=" O GLN g 65 " (cutoff:3.500A) Processing helix chain 'g' and resid 88 through 93 Processing helix chain 'g' and resid 96 through 102 Processing helix chain 'g' and resid 104 through 114 removed outlier: 3.546A pdb=" N LYS g 109 " --> pdb=" O VAL g 105 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL g 114 " --> pdb=" O ARG g 110 " (cutoff:3.500A) Processing helix chain 'h' and resid 31 through 46 removed outlier: 3.799A pdb=" N SER h 36 " --> pdb=" O PRO h 32 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG h 38 " --> pdb=" O MET h 34 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILE h 40 " --> pdb=" O SER h 36 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLN h 43 " --> pdb=" O GLU h 39 " (cutoff:3.500A) Processing helix chain 'h' and resid 48 through 60 removed outlier: 3.520A pdb=" N ARG h 53 " --> pdb=" O PRO h 49 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 77 removed outlier: 3.566A pdb=" N LYS h 67 " --> pdb=" O ALA h 63 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ARG h 68 " --> pdb=" O ALA h 64 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LEU h 70 " --> pdb=" O THR h 66 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU h 77 " --> pdb=" O ALA h 73 " (cutoff:3.500A) Processing helix chain 'h' and resid 79 through 99 removed outlier: 3.553A pdb=" N ASN h 92 " --> pdb=" O GLU h 88 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N ARG h 99 " --> pdb=" O SER h 95 " (cutoff:3.500A) Processing helix chain 'i' and resid 7 through 14 removed outlier: 3.657A pdb=" N LYS i 13 " --> pdb=" O GLY i 9 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ARG i 14 " --> pdb=" O SER i 10 " (cutoff:3.500A) Processing helix chain 'i' and resid 53 through 61 removed outlier: 3.624A pdb=" N LYS i 57 " --> pdb=" O SER i 53 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N HIS i 60 " --> pdb=" O ALA i 56 " (cutoff:3.500A) Processing helix chain 'i' and resid 67 through 72 removed outlier: 4.575A pdb=" N ASP i 72 " --> pdb=" O ARG i 68 " (cutoff:3.500A) Processing helix chain 'i' and resid 72 through 79 removed outlier: 3.737A pdb=" N ASN i 79 " --> pdb=" O ARG i 75 " (cutoff:3.500A) Processing helix chain 'j' and resid 7 through 17 removed outlier: 3.533A pdb=" N PHE j 11 " --> pdb=" O ASP j 7 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU j 12 " --> pdb=" O LEU j 8 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU j 13 " --> pdb=" O ARG j 9 " (cutoff:3.500A) Processing helix chain 'j' and resid 60 through 71 removed outlier: 3.947A pdb=" N GLY j 69 " --> pdb=" O GLN j 65 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N SER j 70 " --> pdb=" O LYS j 66 " (cutoff:3.500A) Processing helix chain 'k' and resid 6 through 19 removed outlier: 3.566A pdb=" N LYS k 18 " --> pdb=" O GLY k 14 " (cutoff:3.500A) Processing helix chain 'k' and resid 24 through 30 removed outlier: 4.393A pdb=" N ARG k 28 " --> pdb=" O PRO k 24 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N MET k 29 " --> pdb=" O PRO k 25 " (cutoff:3.500A) Processing helix chain 'l' and resid 79 through 91 removed outlier: 3.649A pdb=" N LEU l 84 " --> pdb=" O PRO l 80 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N LEU l 85 " --> pdb=" O SER l 81 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N TYR l 89 " --> pdb=" O LEU l 85 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASN l 90 " --> pdb=" O ALA l 86 " (cutoff:3.500A) Processing helix chain 'n' and resid 37 through 48 Processing helix chain 'o' and resid 8 through 13 removed outlier: 3.599A pdb=" N GLY o 12 " --> pdb=" O GLY o 9 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LYS o 13 " --> pdb=" O VAL o 10 " (cutoff:3.500A) Processing helix chain 'o' and resid 19 through 34 removed outlier: 3.785A pdb=" N ILE o 29 " --> pdb=" O GLN o 25 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN o 32 " --> pdb=" O LYS o 28 " (cutoff:3.500A) Processing helix chain 'o' and resid 73 through 91 removed outlier: 3.627A pdb=" N ALA o 84 " --> pdb=" O ARG o 80 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA o 90 " --> pdb=" O LEU o 86 " (cutoff:3.500A) Processing helix chain 'p' and resid 3 through 12 Processing helix chain 'p' and resid 76 through 80 Processing helix chain 'p' and resid 92 through 104 removed outlier: 3.580A pdb=" N VAL p 96 " --> pdb=" O GLU p 92 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA p 101 " --> pdb=" O MET p 97 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ARG p 103 " --> pdb=" O ALA p 99 " (cutoff:3.500A) Processing helix chain 'p' and resid 107 through 120 removed outlier: 4.185A pdb=" N ARG p 120 " --> pdb=" O LYS p 116 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 40 through 42 Processing sheet with id=AA2, first strand: chain 'A' and resid 45 through 50 removed outlier: 6.069A pdb=" N VAL A 45 " --> pdb=" O SER A 62 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N SER A 62 " --> pdb=" O VAL A 45 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 101 through 103 removed outlier: 3.522A pdb=" N LEU A 102 " --> pdb=" O GLY A 164 " (cutoff:3.500A) removed outlier: 5.715A pdb=" N ILE A 136 " --> pdb=" O ARG A 149 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N ARG A 149 " --> pdb=" O ILE A 136 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLY A 138 " --> pdb=" O ARG A 147 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 224 through 225 Processing sheet with id=AA5, first strand: chain 'B' and resid 273 through 274 removed outlier: 5.582A pdb=" N VAL B 219 " --> pdb=" O PRO B 334 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N VAL B 78 " --> pdb=" O ALA B 51 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N MET B 53 " --> pdb=" O VAL B 76 " (cutoff:3.500A) removed outlier: 5.938A pdb=" N VAL B 76 " --> pdb=" O MET B 53 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N HIS B 55 " --> pdb=" O GLU B 74 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N GLU B 74 " --> pdb=" O HIS B 55 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N VAL B 57 " --> pdb=" O ILE B 72 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N ILE B 72 " --> pdb=" O VAL B 57 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 279 through 280 removed outlier: 5.582A pdb=" N VAL B 219 " --> pdb=" O PRO B 334 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N GLU B 59 " --> pdb=" O LEU B 355 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N LEU B 355 " --> pdb=" O GLU B 59 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 99 through 105 removed outlier: 7.021A pdb=" N GLY B 91 " --> pdb=" O LEU B 102 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N THR B 104 " --> pdb=" O VAL B 89 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N VAL B 89 " --> pdb=" O THR B 104 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL B 156 " --> pdb=" O TYR B 92 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 99 through 105 removed outlier: 7.021A pdb=" N GLY B 91 " --> pdb=" O LEU B 102 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N THR B 104 " --> pdb=" O VAL B 89 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N VAL B 89 " --> pdb=" O THR B 104 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL B 156 " --> pdb=" O TYR B 92 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N THR B 200 " --> pdb=" O CYS B 86 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 225 through 226 Processing sheet with id=AB1, first strand: chain 'C' and resid 21 through 23 removed outlier: 4.710A pdb=" N VAL C 153 " --> pdb=" O SER C 9 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N LEU C 152 " --> pdb=" O CYS C 251 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N LEU C 209 " --> pdb=" O LEU C 252 " (cutoff:3.500A) removed outlier: 7.463A pdb=" N THR C 254 " --> pdb=" O LEU C 209 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N VAL C 211 " --> pdb=" O THR C 254 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N TYR C 212 " --> pdb=" O CYS C 231 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 65 through 66 Processing sheet with id=AB3, first strand: chain 'D' and resid 72 through 79 removed outlier: 6.815A pdb=" N VAL D 64 " --> pdb=" O LEU D 75 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N THR D 77 " --> pdb=" O CYS D 62 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N CYS D 62 " --> pdb=" O THR D 77 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N GLU D 79 " --> pdb=" O ILE D 60 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ILE D 60 " --> pdb=" O GLU D 79 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ARG D 59 " --> pdb=" O THR D 56 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N VAL D 53 " --> pdb=" O ASP D 146 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 84 through 86 removed outlier: 3.618A pdb=" N ARG E 84 " --> pdb=" O VAL E 72 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS E 62 " --> pdb=" O LEU E 71 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'F' and resid 85 through 87 Processing sheet with id=AB6, first strand: chain 'F' and resid 219 through 220 removed outlier: 4.332A pdb=" N ASN F 123 " --> pdb=" O ARG F 98 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N ILE F 144 " --> pdb=" O GLY F 244 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'F' and resid 175 through 176 removed outlier: 4.784A pdb=" N TYR F 163 " --> pdb=" O TRP F 217 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'G' and resid 83 through 84 Processing sheet with id=AB9, first strand: chain 'G' and resid 144 through 145 removed outlier: 3.547A pdb=" N LEU G 161 " --> pdb=" O ILE G 211 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VAL G 162 " --> pdb=" O CYS G 189 " (cutoff:3.500A) removed outlier: 7.915A pdb=" N VAL G 191 " --> pdb=" O VAL G 162 " (cutoff:3.500A) removed outlier: 6.140A pdb=" N ILE G 164 " --> pdb=" O VAL G 191 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'H' and resid 3 through 11 removed outlier: 6.539A pdb=" N VAL H 4 " --> pdb=" O TYR H 60 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'H' and resid 16 through 21 removed outlier: 3.735A pdb=" N THR H 26 " --> pdb=" O ASP H 19 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LYS H 21 " --> pdb=" O VAL H 24 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'H' and resid 131 through 135 removed outlier: 7.286A pdb=" N GLN H 88 " --> pdb=" O THR H 183 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N THR H 183 " --> pdb=" O GLN H 88 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N LYS H 90 " --> pdb=" O SER H 181 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'H' and resid 101 through 104 removed outlier: 3.659A pdb=" N GLU H 112 " --> pdb=" O ASN H 103 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'I' and resid 36 through 37 removed outlier: 6.678A pdb=" N LEU I 52 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER I 137 " --> pdb=" O ALA I 50 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ALA I 50 " --> pdb=" O SER I 137 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N ARG I 139 " --> pdb=" O GLY I 48 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N GLY I 48 " --> pdb=" O ARG I 139 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'I' and resid 58 through 61 removed outlier: 6.693A pdb=" N LEU I 97 " --> pdb=" O MET I 123 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N LEU I 125 " --> pdb=" O HIS I 95 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N HIS I 95 " --> pdb=" O LEU I 125 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 190 through 191 Processing sheet with id=AC8, first strand: chain 'J' and resid 47 through 49 removed outlier: 3.606A pdb=" N ALA J 67 " --> pdb=" O SER J 49 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N ILE J 15 " --> pdb=" O THR J 133 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N THR J 133 " --> pdb=" O ILE J 15 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N LYS J 17 " --> pdb=" O GLN J 131 " (cutoff:3.500A) removed outlier: 5.767A pdb=" N CYS J 23 " --> pdb=" O GLY J 125 " (cutoff:3.500A) removed outlier: 7.465A pdb=" N GLY J 125 " --> pdb=" O CYS J 23 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'K' and resid 21 through 23 removed outlier: 6.555A pdb=" N LYS K 22 " --> pdb=" O LEU M 201 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC9 Processing sheet with id=AD1, first strand: chain 'K' and resid 56 through 57 Processing sheet with id=AD2, first strand: chain 'K' and resid 122 through 124 Processing sheet with id=AD3, first strand: chain 'L' and resid 7 through 8 Processing sheet with id=AD4, first strand: chain 'L' and resid 50 through 52 removed outlier: 3.870A pdb=" N ASP L 30 " --> pdb=" O LEU L 38 " (cutoff:3.500A) removed outlier: 5.952A pdb=" N ASP L 40 " --> pdb=" O VAL L 28 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N VAL L 28 " --> pdb=" O ASP L 40 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ARG L 12 " --> pdb=" O VAL L 28 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N LEU L 13 " --> pdb=" O THR L 60 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'M' and resid 37 through 38 removed outlier: 3.530A pdb=" N HIS M 37 " --> pdb=" O ARG M 63 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N TYR M 130 " --> pdb=" O VAL M 122 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN M 118 " --> pdb=" O ILE M 134 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N VAL M 136 " --> pdb=" O VAL M 116 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N VAL M 116 " --> pdb=" O VAL M 136 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'N' and resid 72 through 76 Processing sheet with id=AD7, first strand: chain 'N' and resid 108 through 110 Processing sheet with id=AD8, first strand: chain 'O' and resid 14 through 22 removed outlier: 4.273A pdb=" N ASP O 21 " --> pdb=" O CYS O 150 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N CYS O 150 " --> pdb=" O ASP O 21 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N HIS O 151 " --> pdb=" O VAL O 125 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N VAL O 125 " --> pdb=" O HIS O 151 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N GLU O 153 " --> pdb=" O ILE O 123 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N ILE O 123 " --> pdb=" O GLU O 153 " (cutoff:3.500A) removed outlier: 6.790A pdb=" N ILE O 155 " --> pdb=" O GLU O 121 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'O' and resid 64 through 65 Processing sheet with id=AE1, first strand: chain 'O' and resid 131 through 136 Processing sheet with id=AE2, first strand: chain 'P' and resid 62 through 63 removed outlier: 3.856A pdb=" N LEU P 102 " --> pdb=" O LEU P 81 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N GLY P 83 " --> pdb=" O LEU P 102 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N PHE P 104 " --> pdb=" O GLY P 83 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N VAL P 85 " --> pdb=" O PHE P 104 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL P 99 " --> pdb=" O LEU P 120 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'P' and resid 62 through 63 removed outlier: 6.625A pdb=" N ILE P 78 " --> pdb=" O VAL P 136 " (cutoff:3.500A) removed outlier: 7.412A pdb=" N LEU P 138 " --> pdb=" O ILE P 78 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N VAL P 80 " --> pdb=" O LEU P 138 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'Q' and resid 21 through 23 Processing sheet with id=AE5, first strand: chain 'R' and resid 34 through 38 removed outlier: 3.569A pdb=" N ALA R 67 " --> pdb=" O VAL R 17 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'R' and resid 94 through 103 removed outlier: 3.692A pdb=" N ASP R 103 " --> pdb=" O LYS R 80 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LYS R 80 " --> pdb=" O ASP R 103 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASN R 81 " --> pdb=" O ILE R 136 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA R 134 " --> pdb=" O GLY R 83 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ARG R 132 " --> pdb=" O TRP R 85 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N ARG R 87 " --> pdb=" O ILE R 130 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N ILE R 130 " --> pdb=" O ARG R 87 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'S' and resid 83 through 92 removed outlier: 3.826A pdb=" N ARG S 83 " --> pdb=" O VAL S 80 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N GLY S 73 " --> pdb=" O PHE S 65 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N ASN S 77 " --> pdb=" O THR S 61 " (cutoff:3.500A) removed outlier: 7.574A pdb=" N THR S 61 " --> pdb=" O ASN S 77 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ARG S 60 " --> pdb=" O ILE S 42 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'T' and resid 70 through 73 removed outlier: 3.715A pdb=" N VAL T 80 " --> pdb=" O PHE T 30 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASP T 33 " --> pdb=" O TYR T 118 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU T 120 " --> pdb=" O ASP T 33 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'U' and resid 60 through 63 removed outlier: 6.578A pdb=" N LEU U 61 " --> pdb=" O ILE U 39 " (cutoff:3.500A) removed outlier: 8.984A pdb=" N GLY U 102 " --> pdb=" O LEU U 24 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N ASN U 26 " --> pdb=" O GLY U 102 " (cutoff:3.500A) removed outlier: 7.499A pdb=" N VAL U 104 " --> pdb=" O ASN U 26 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N ALA U 101 " --> pdb=" O VAL U 81 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N MET U 77 " --> pdb=" O ALA U 105 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'U' and resid 87 through 88 removed outlier: 6.672A pdb=" N PHE U 94 " --> pdb=" O ARG V 27 " (cutoff:3.500A) removed outlier: 7.323A pdb=" N VAL V 29 " --> pdb=" O PHE U 94 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N TYR U 96 " --> pdb=" O VAL V 29 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'W' and resid 87 through 90 removed outlier: 3.946A pdb=" N LEU W 143 " --> pdb=" O ARG W 139 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'X' and resid 31 through 33 Processing sheet with id=AF4, first strand: chain 'X' and resid 80 through 81 removed outlier: 3.905A pdb=" N LYS X 71 " --> pdb=" O HIS X 80 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG X 65 " --> pdb=" O VAL X 57 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N GLU X 54 " --> pdb=" O THR X 106 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'X' and resid 85 through 87 Processing sheet with id=AF6, first strand: chain 'Y' and resid 68 through 75 removed outlier: 6.845A pdb=" N LYS Y 68 " --> pdb=" O GLU Y 46 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ASN Y 27 " --> pdb=" O LEU Y 41 " (cutoff:3.500A) removed outlier: 5.976A pdb=" N ALA Y 43 " --> pdb=" O VAL Y 25 " (cutoff:3.500A) removed outlier: 6.061A pdb=" N VAL Y 25 " --> pdb=" O ALA Y 43 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N ILE Y 45 " --> pdb=" O GLY Y 23 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N GLY Y 23 " --> pdb=" O ILE Y 45 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ARG Y 9 " --> pdb=" O VAL Y 25 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N VAL Y 10 " --> pdb=" O THR Y 82 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N THR Y 82 " --> pdb=" O VAL Y 10 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'Z' and resid 72 through 74 Processing sheet with id=AF8, first strand: chain 'Z' and resid 98 through 101 removed outlier: 3.660A pdb=" N ILE Z 122 " --> pdb=" O ALA Z 98 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N VAL Z 121 " --> pdb=" O ALA Z 142 " (cutoff:3.500A) removed outlier: 7.862A pdb=" N VAL Z 144 " --> pdb=" O VAL Z 121 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N VAL Z 123 " --> pdb=" O VAL Z 144 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'b' and resid 25 through 26 removed outlier: 3.726A pdb=" N LYS b 25 " --> pdb=" O ASP b 97 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ASP b 97 " --> pdb=" O LYS b 25 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF9 Processing sheet with id=AG1, first strand: chain 'b' and resid 46 through 47 Processing sheet with id=AG2, first strand: chain 'c' and resid 17 through 23 removed outlier: 7.065A pdb=" N ARG c 58 " --> pdb=" O VAL c 101 " (cutoff:3.500A) removed outlier: 8.914A pdb=" N HIS c 103 " --> pdb=" O ARG c 58 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'd' and resid 74 through 75 removed outlier: 6.007A pdb=" N PHE d 74 " --> pdb=" O ALA d 95 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG3 Processing sheet with id=AG4, first strand: chain 'e' and resid 16 through 23 removed outlier: 5.594A pdb=" N VAL e 18 " --> pdb=" O GLN e 36 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N GLN e 36 " --> pdb=" O VAL e 18 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLY e 20 " --> pdb=" O LEU e 34 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N CYS e 32 " --> pdb=" O LYS e 22 " (cutoff:3.500A) removed outlier: 8.138A pdb=" N SER e 31 " --> pdb=" O PHE e 90 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N PHE e 90 " --> pdb=" O SER e 31 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ARG e 78 " --> pdb=" O ARG e 87 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N LYS e 89 " --> pdb=" O ILE e 76 " (cutoff:3.500A) removed outlier: 5.594A pdb=" N ILE e 76 " --> pdb=" O LYS e 89 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N VAL e 57 " --> pdb=" O ARG e 102 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N ARG e 102 " --> pdb=" O VAL e 57 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLY e 101 " --> pdb=" O VAL e 18 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'f' and resid 21 through 24 Processing sheet with id=AG6, first strand: chain 'f' and resid 43 through 44 removed outlier: 4.053A pdb=" N ARG f 49 " --> pdb=" O CYS f 44 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'i' and resid 19 through 20 removed outlier: 3.534A pdb=" N THR i 36 " --> pdb=" O HIS i 31 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'j' and resid 53 through 58 removed outlier: 3.876A pdb=" N ARG j 22 " --> pdb=" O ARG j 48 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL j 23 " --> pdb=" O LYS j 77 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N SER j 79 " --> pdb=" O VAL j 23 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'l' and resid 102 through 103 Processing sheet with id=AH1, first strand: chain 'n' and resid 7 through 11 Processing sheet with id=AH2, first strand: chain 'n' and resid 26 through 27 removed outlier: 3.505A pdb=" N ILE n 68 " --> pdb=" O ILE n 85 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'o' and resid 47 through 51 removed outlier: 6.868A pdb=" N ILE o 54 " --> pdb=" O GLN o 50 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'p' and resid 18 through 21 Processing sheet with id=AH5, first strand: chain 'p' and resid 50 through 54 1604 hydrogen bonds defined for protein. 4575 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 2264 hydrogen bonds 3790 hydrogen bond angles 0 basepair planarities 933 basepair parallelities 1779 stacking parallelities Total time for adding SS restraints: 165.77 Time building geometry restraints manager: 45.27 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 25507 1.34 - 1.47: 50804 1.47 - 1.60: 50846 1.60 - 1.73: 3158 1.73 - 1.86: 386 Bond restraints: 130701 Sorted by residual: bond pdb=" C ILE k 23 " pdb=" N PRO k 24 " ideal model delta sigma weight residual 1.331 1.390 -0.058 8.70e-03 1.32e+04 4.52e+01 bond pdb=" C ASN Y 124 " pdb=" N PRO Y 125 " ideal model delta sigma weight residual 1.332 1.387 -0.055 8.90e-03 1.26e+04 3.81e+01 bond pdb=" C ILE Z 119 " pdb=" N PRO Z 120 " ideal model delta sigma weight residual 1.331 1.391 -0.060 1.20e-02 6.94e+03 2.49e+01 bond pdb=" C HIS Z 49 " pdb=" N PRO Z 50 " ideal model delta sigma weight residual 1.329 1.388 -0.060 1.20e-02 6.94e+03 2.48e+01 bond pdb=" C ALA X 21 " pdb=" N PRO X 22 " ideal model delta sigma weight residual 1.330 1.390 -0.060 1.22e-02 6.72e+03 2.41e+01 ... (remaining 130696 not shown) Histogram of bond angle deviations from ideal: 98.56 - 106.62: 21098 106.62 - 114.68: 81132 114.68 - 122.75: 64887 122.75 - 130.81: 24087 130.81 - 138.88: 1108 Bond angle restraints: 192312 Sorted by residual: angle pdb=" N ASN d 123 " pdb=" CA ASN d 123 " pdb=" C ASN d 123 " ideal model delta sigma weight residual 111.28 122.91 -11.63 1.09e+00 8.42e-01 1.14e+02 angle pdb=" N THR G 92 " pdb=" CA THR G 92 " pdb=" C THR G 92 " ideal model delta sigma weight residual 114.31 100.67 13.64 1.29e+00 6.01e-01 1.12e+02 angle pdb=" N PHE p 17 " pdb=" CA PHE p 17 " pdb=" C PHE p 17 " ideal model delta sigma weight residual 111.28 122.45 -11.17 1.09e+00 8.42e-01 1.05e+02 angle pdb=" N LEU i 70 " pdb=" CA LEU i 70 " pdb=" C LEU i 70 " ideal model delta sigma weight residual 111.36 121.59 -10.23 1.09e+00 8.42e-01 8.80e+01 angle pdb=" N GLN O 20 " pdb=" CA GLN O 20 " pdb=" C GLN O 20 " ideal model delta sigma weight residual 111.14 121.07 -9.93 1.08e+00 8.57e-01 8.45e+01 ... (remaining 192307 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.94: 74636 35.94 - 71.88: 7950 71.88 - 107.82: 936 107.82 - 143.76: 19 143.76 - 179.69: 59 Dihedral angle restraints: 83600 sinusoidal: 65709 harmonic: 17891 Sorted by residual: dihedral pdb=" C5' G 11403 " pdb=" C4' G 11403 " pdb=" C3' G 11403 " pdb=" O3' G 11403 " ideal model delta sinusoidal sigma weight residual 147.00 78.28 68.72 1 8.00e+00 1.56e-02 9.56e+01 dihedral pdb=" C5' G 13477 " pdb=" C4' G 13477 " pdb=" C3' G 13477 " pdb=" O3' G 13477 " ideal model delta sinusoidal sigma weight residual 147.00 79.90 67.10 1 8.00e+00 1.56e-02 9.16e+01 dihedral pdb=" C5' A 1 802 " pdb=" C4' A 1 802 " pdb=" C3' A 1 802 " pdb=" O3' A 1 802 " ideal model delta sinusoidal sigma weight residual 147.00 81.29 65.71 1 8.00e+00 1.56e-02 8.83e+01 ... (remaining 83597 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.132: 19881 0.132 - 0.265: 4149 0.265 - 0.397: 52 0.397 - 0.529: 22 0.529 - 0.661: 12 Chirality restraints: 24116 Sorted by residual: chirality pdb=" C3' A 11436 " pdb=" C4' A 11436 " pdb=" O3' A 11436 " pdb=" C2' A 11436 " both_signs ideal model delta sigma weight residual False -2.74 -2.08 -0.66 2.00e-01 2.50e+01 1.09e+01 chirality pdb=" C3' G 1 407 " pdb=" C4' G 1 407 " pdb=" O3' G 1 407 " pdb=" C2' G 1 407 " both_signs ideal model delta sigma weight residual False -2.74 -2.09 -0.65 2.00e-01 2.50e+01 1.07e+01 chirality pdb=" C3' A 12704 " pdb=" C4' A 12704 " pdb=" O3' A 12704 " pdb=" C2' A 12704 " both_signs ideal model delta sigma weight residual False -2.74 -2.12 -0.62 2.00e-01 2.50e+01 9.63e+00 ... (remaining 24113 not shown) Planarity restraints: 11934 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C HIS B 255 " -0.066 5.00e-02 4.00e+02 1.00e-01 1.61e+01 pdb=" N PRO B 256 " 0.173 5.00e-02 4.00e+02 pdb=" CA PRO B 256 " -0.057 5.00e-02 4.00e+02 pdb=" CD PRO B 256 " -0.051 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C1' A 11961 " -0.041 2.00e-02 2.50e+03 1.74e-02 8.37e+00 pdb=" N9 A 11961 " 0.036 2.00e-02 2.50e+03 pdb=" C8 A 11961 " 0.004 2.00e-02 2.50e+03 pdb=" N7 A 11961 " -0.001 2.00e-02 2.50e+03 pdb=" C5 A 11961 " 0.001 2.00e-02 2.50e+03 pdb=" C6 A 11961 " -0.009 2.00e-02 2.50e+03 pdb=" N6 A 11961 " -0.008 2.00e-02 2.50e+03 pdb=" N1 A 11961 " -0.005 2.00e-02 2.50e+03 pdb=" C2 A 11961 " 0.001 2.00e-02 2.50e+03 pdb=" N3 A 11961 " 0.012 2.00e-02 2.50e+03 pdb=" C4 A 11961 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' A 11920 " -0.037 2.00e-02 2.50e+03 1.73e-02 8.23e+00 pdb=" N9 A 11920 " 0.042 2.00e-02 2.50e+03 pdb=" C8 A 11920 " 0.002 2.00e-02 2.50e+03 pdb=" N7 A 11920 " -0.002 2.00e-02 2.50e+03 pdb=" C5 A 11920 " -0.001 2.00e-02 2.50e+03 pdb=" C6 A 11920 " -0.004 2.00e-02 2.50e+03 pdb=" N6 A 11920 " -0.009 2.00e-02 2.50e+03 pdb=" N1 A 11920 " -0.001 2.00e-02 2.50e+03 pdb=" C2 A 11920 " 0.002 2.00e-02 2.50e+03 pdb=" N3 A 11920 " 0.006 2.00e-02 2.50e+03 pdb=" C4 A 11920 " 0.004 2.00e-02 2.50e+03 ... (remaining 11931 not shown) Histogram of nonbonded interaction distances: 1.26 - 1.99: 16 1.99 - 2.72: 9141 2.72 - 3.44: 148013 3.44 - 4.17: 370193 4.17 - 4.90: 527105 Nonbonded interactions: 1054468 Sorted by model distance: nonbonded pdb=" CD2 LEU d 117 " pdb=" NH2 ARG p 54 " model vdw 1.261 3.540 nonbonded pdb=" OP2 A 4 95 " pdb=" NH1 ARG i 75 " model vdw 1.612 2.520 nonbonded pdb=" OP1 C 12899 " pdb=" O VAL Z 56 " model vdw 1.821 3.040 nonbonded pdb=" OP1 C 11039 " pdb=" NH2 ARG P 10 " model vdw 1.845 2.520 nonbonded pdb=" O ASN I 14 " pdb=" NH2 ARG I 128 " model vdw 1.866 2.520 ... (remaining 1054463 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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=1.00 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: 1.150 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.090 Extract box with map and model: 10.430 Check model and map are aligned: 1.310 Set scattering table: 0.750 Process input model: 365.030 Find NCS groups from input model: 2.360 Set up NCS constraints: 0.280 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: 0.010 Load rotamer database and sin/cos tables:2.500 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 383.910 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7507 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 : 0.006 0.063 130701 Z= 0.398 Angle : 1.070 15.386 192312 Z= 0.718 Chirality : 0.093 0.661 24116 Planarity : 0.004 0.100 11934 Dihedral : 23.235 179.694 72014 Min Nonbonded Distance : 1.261 Molprobity Statistics. All-atom Clashscore : 4.91 Ramachandran Plot: Outliers : 1.54 % Allowed : 7.13 % Favored : 91.33 % Rotamer: Outliers : 4.74 % Allowed : 9.36 % Favored : 85.91 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.14 % 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: -3.54 (0.09), residues: 6041 helix: -2.49 (0.09), residues: 1909 sheet: -2.71 (0.16), residues: 786 loop : -2.16 (0.09), residues: 3346 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP M 121 HIS 0.008 0.001 HIS Z 40 PHE 0.014 0.002 PHE K 74 TYR 0.024 0.002 TYR M 172 ARG 0.006 0.001 ARG O 75 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2202 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1950 time to evaluate : 5.703 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: A 3 ARG cc_start: 0.8609 (ttm-80) cc_final: 0.7927 (ttm170) REVERT: A 6 ARG cc_start: 0.7249 (OUTLIER) cc_final: 0.7040 (ttp-170) REVERT: A 20 THR cc_start: 0.8208 (p) cc_final: 0.7735 (t) REVERT: A 26 GLU cc_start: 0.7911 (pt0) cc_final: 0.7256 (pt0) REVERT: A 38 ARG cc_start: 0.7671 (mmt-90) cc_final: 0.7126 (mmm160) REVERT: A 41 ILE cc_start: 0.8238 (OUTLIER) cc_final: 0.7933 (tt) REVERT: A 46 LYS cc_start: 0.7698 (mmtp) cc_final: 0.7407 (mmtt) REVERT: A 47 ASP cc_start: 0.7927 (t0) cc_final: 0.7034 (t0) REVERT: A 49 LEU cc_start: 0.8117 (mt) cc_final: 0.7626 (mm) REVERT: A 60 GLU cc_start: 0.7626 (tt0) cc_final: 0.7373 (tt0) REVERT: A 68 ARG cc_start: 0.7519 (mmt90) cc_final: 0.7281 (mmt90) REVERT: A 70 LYS cc_start: 0.7446 (pttt) cc_final: 0.7217 (ptpt) REVERT: A 84 THR cc_start: 0.8490 (m) cc_final: 0.7707 (p) REVERT: A 133 TYR cc_start: 0.8423 (p90) cc_final: 0.7163 (p90) REVERT: A 145 LYS cc_start: 0.7050 (mttt) cc_final: 0.6795 (mmmm) REVERT: A 147 ARG cc_start: 0.6869 (mmt-90) cc_final: 0.6404 (mtm110) REVERT: A 149 ARG cc_start: 0.7519 (ttt180) cc_final: 0.7283 (ttt-90) REVERT: A 155 ARG cc_start: 0.8180 (mtt-85) cc_final: 0.7904 (mmm160) REVERT: A 161 TYR cc_start: 0.8487 (m-80) cc_final: 0.8208 (m-80) REVERT: A 223 SER cc_start: 0.8325 (m) cc_final: 0.7617 (p) REVERT: B 7 GLU cc_start: 0.5329 (mt-10) cc_final: 0.4717 (mt-10) REVERT: B 10 ARG cc_start: 0.8138 (OUTLIER) cc_final: 0.7218 (ttt90) REVERT: B 24 ARG cc_start: 0.8059 (ptp-110) cc_final: 0.7751 (ptp-110) REVERT: B 28 LYS cc_start: 0.7201 (tttt) cc_final: 0.6942 (tttp) REVERT: B 34 LYS cc_start: 0.7542 (mttt) cc_final: 0.7304 (mmmt) REVERT: B 53 MET cc_start: 0.6840 (ptm) cc_final: 0.6617 (ptp) REVERT: B 59 GLU cc_start: 0.7590 (tt0) cc_final: 0.6601 (tp30) REVERT: B 70 LYS cc_start: 0.6874 (mmtm) cc_final: 0.6506 (tppt) REVERT: B 71 GLU cc_start: 0.6989 (mp0) cc_final: 0.6309 (mm-30) REVERT: B 74 GLU cc_start: 0.7627 (mt-10) cc_final: 0.7420 (mm-30) REVERT: B 99 LEU cc_start: 0.7427 (mt) cc_final: 0.7196 (mm) REVERT: B 103 VAL cc_start: 0.7850 (p) cc_final: 0.7446 (m) REVERT: B 109 HIS cc_start: 0.7767 (m-70) cc_final: 0.7308 (t70) REVERT: B 121 ASN cc_start: 0.7910 (m-40) cc_final: 0.7513 (m-40) REVERT: B 123 TYR cc_start: 0.8018 (p90) cc_final: 0.7772 (p90) REVERT: B 127 ARG cc_start: 0.7923 (mtm180) cc_final: 0.7376 (mtt90) REVERT: B 135 LYS cc_start: 0.7166 (mtmm) cc_final: 0.6864 (mmmt) REVERT: B 144 GLU cc_start: 0.8255 (mt-10) cc_final: 0.7784 (pm20) REVERT: B 150 MET cc_start: 0.7263 (mtp) cc_final: 0.6801 (mtm) REVERT: B 173 LYS cc_start: 0.7729 (mptt) cc_final: 0.7172 (mtmt) REVERT: B 196 LYS cc_start: 0.7719 (mttt) cc_final: 0.7486 (ttmm) REVERT: B 243 ARG cc_start: 0.7155 (OUTLIER) cc_final: 0.6860 (mtt-85) REVERT: B 247 LYS cc_start: 0.8257 (pttt) cc_final: 0.7974 (pttp) REVERT: B 277 MET cc_start: 0.7570 (ptp) cc_final: 0.7028 (mtp) REVERT: B 291 ARG cc_start: 0.8418 (mtm-85) cc_final: 0.8151 (mpp80) REVERT: B 319 ASP cc_start: 0.6678 (m-30) cc_final: 0.6173 (t0) REVERT: B 352 PRO cc_start: 0.7298 (Cg_exo) cc_final: 0.6955 (Cg_endo) REVERT: B 359 ASP cc_start: 0.8348 (t70) cc_final: 0.8137 (t0) REVERT: C 48 ARG cc_start: 0.8318 (ttt90) cc_final: 0.7944 (mmm-85) REVERT: C 71 ARG cc_start: 0.7633 (mtp85) cc_final: 0.7171 (ttm170) REVERT: C 138 MET cc_start: 0.7746 (ttt) cc_final: 0.7274 (mmm) REVERT: C 149 GLU cc_start: 0.8254 (tt0) cc_final: 0.8046 (tt0) REVERT: C 157 LYS cc_start: 0.7315 (mttt) cc_final: 0.6895 (mmtm) REVERT: C 169 LYS cc_start: 0.8053 (tttt) cc_final: 0.7825 (tptt) REVERT: C 181 GLU cc_start: 0.7547 (tp30) cc_final: 0.6984 (tp30) REVERT: C 182 ARG cc_start: 0.7220 (OUTLIER) cc_final: 0.6736 (ptm-80) REVERT: C 184 ARG cc_start: 0.8093 (mtp-110) cc_final: 0.6981 (mtm-85) REVERT: C 229 GLU cc_start: 0.7723 (mp0) cc_final: 0.7058 (mp0) REVERT: C 237 ASN cc_start: 0.8050 (p0) cc_final: 0.7539 (p0) REVERT: C 249 ARG cc_start: 0.7576 (ttt180) cc_final: 0.7187 (ttt180) REVERT: C 267 ARG cc_start: 0.6980 (tpt170) cc_final: 0.6621 (mmm-85) REVERT: C 331 ARG cc_start: 0.7442 (ttp-170) cc_final: 0.6865 (mtt-85) REVERT: C 337 ARG cc_start: 0.6272 (ttp-170) cc_final: 0.5778 (ttp80) REVERT: C 344 ARG cc_start: 0.5755 (ttp80) cc_final: 0.5432 (mtp85) REVERT: C 361 LYS cc_start: 0.6732 (ttpp) cc_final: 0.5906 (tppt) REVERT: C 372 ARG cc_start: 0.6435 (OUTLIER) cc_final: 0.5886 (ttm170) REVERT: C 393 GLU cc_start: 0.6775 (mt-10) cc_final: 0.6451 (mt-10) REVERT: D 27 LYS cc_start: 0.7451 (mttt) cc_final: 0.7136 (mmmm) REVERT: D 45 ASN cc_start: 0.8342 (t0) cc_final: 0.8025 (t0) REVERT: D 47 HIS cc_start: 0.7605 (m-70) cc_final: 0.7374 (m-70) REVERT: D 70 GLU cc_start: 0.7290 (mp0) cc_final: 0.6934 (mp0) REVERT: D 79 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7229 (pm20) REVERT: D 82 GLU cc_start: 0.7693 (tt0) cc_final: 0.7393 (mt-10) REVERT: D 85 ARG cc_start: 0.7497 (ttm170) cc_final: 0.7030 (ttt180) REVERT: D 111 LYS cc_start: 0.7441 (mmmt) cc_final: 0.6794 (mtmt) REVERT: D 120 GLU cc_start: 0.8176 (mt-10) cc_final: 0.7621 (tm-30) REVERT: D 131 ILE cc_start: 0.6964 (mt) cc_final: 0.6755 (mp) REVERT: D 156 ASN cc_start: 0.7676 (p0) cc_final: 0.7369 (p0) REVERT: D 176 ILE cc_start: 0.7517 (pt) cc_final: 0.7175 (tt) REVERT: D 194 ASP cc_start: 0.7244 (t0) cc_final: 0.6343 (t0) REVERT: D 196 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7399 (pm20) REVERT: D 202 ILE cc_start: 0.7803 (mt) cc_final: 0.7590 (mp) REVERT: D 215 LYS cc_start: 0.7601 (tttt) cc_final: 0.7313 (tttt) REVERT: D 218 ASP cc_start: 0.6706 (m-30) cc_final: 0.6101 (t0) REVERT: D 239 ILE cc_start: 0.7357 (mm) cc_final: 0.6989 (tp) REVERT: E 58 VAL cc_start: 0.6783 (t) cc_final: 0.6489 (m) REVERT: E 89 ARG cc_start: 0.7949 (mmt90) cc_final: 0.7748 (mmm-85) REVERT: E 97 LYS cc_start: 0.8385 (mtmt) cc_final: 0.7527 (mtpp) REVERT: E 109 LYS cc_start: 0.7801 (mttt) cc_final: 0.7148 (mmtt) REVERT: E 155 GLN cc_start: 0.6294 (tp-100) cc_final: 0.6042 (tp40) REVERT: E 157 SER cc_start: 0.6550 (t) cc_final: 0.6171 (p) REVERT: F 13 MET cc_start: 0.6185 (mmm) cc_final: 0.4547 (mpp) REVERT: F 23 LYS cc_start: 0.6229 (mmmt) cc_final: 0.5808 (mtmm) REVERT: F 41 GLU cc_start: 0.7255 (tt0) cc_final: 0.6502 (mm-30) REVERT: F 71 ASN cc_start: 0.7062 (t0) cc_final: 0.6604 (t0) REVERT: F 74 LYS cc_start: 0.7101 (mtpp) cc_final: 0.6165 (mtmm) REVERT: F 78 GLU cc_start: 0.7479 (tt0) cc_final: 0.7032 (mt-10) REVERT: F 88 GLU cc_start: 0.7979 (pt0) cc_final: 0.7202 (mp0) REVERT: F 90 GLU cc_start: 0.8169 (mt-10) cc_final: 0.7207 (mp0) REVERT: F 103 ASN cc_start: 0.8303 (m-40) cc_final: 0.8041 (m-40) REVERT: F 131 LYS cc_start: 0.7071 (tttt) cc_final: 0.6811 (ttmt) REVERT: F 153 THR cc_start: 0.7301 (OUTLIER) cc_final: 0.7052 (m) REVERT: F 156 GLN cc_start: 0.7719 (tt0) cc_final: 0.7354 (tp40) REVERT: F 168 LYS cc_start: 0.7354 (mptt) cc_final: 0.6768 (ptpp) REVERT: F 189 LYS cc_start: 0.8070 (mttt) cc_final: 0.7659 (mmtm) REVERT: F 237 GLU cc_start: 0.8260 (mt-10) cc_final: 0.7848 (mt-10) REVERT: F 257 MET cc_start: 0.7989 (mtp) cc_final: 0.7767 (mtp) REVERT: G 42 LYS cc_start: 0.7469 (tttt) cc_final: 0.7100 (ttpp) REVERT: G 56 ARG cc_start: 0.7862 (mmt90) cc_final: 0.7348 (mtt180) REVERT: G 97 LYS cc_start: 0.7389 (pttp) cc_final: 0.6970 (ttpt) REVERT: G 104 MET cc_start: 0.7765 (mmt) cc_final: 0.7294 (mmt) REVERT: G 109 LYS cc_start: 0.8406 (mmtp) cc_final: 0.8069 (mtmm) REVERT: G 113 GLU cc_start: 0.7019 (pm20) cc_final: 0.6566 (pm20) REVERT: G 117 GLU cc_start: 0.7526 (tt0) cc_final: 0.6739 (tm-30) REVERT: G 120 GLN cc_start: 0.7974 (mt0) cc_final: 0.7147 (mm-40) REVERT: G 121 ARG cc_start: 0.6758 (ttt-90) cc_final: 0.6499 (ttp80) REVERT: G 148 ASN cc_start: 0.7961 (t0) cc_final: 0.7745 (m-40) REVERT: G 161 LEU cc_start: 0.6906 (OUTLIER) cc_final: 0.6386 (tt) REVERT: G 175 CYS cc_start: 0.7513 (m) cc_final: 0.7215 (m) REVERT: G 176 PHE cc_start: 0.8166 (p90) cc_final: 0.7926 (p90) REVERT: G 192 LYS cc_start: 0.7598 (OUTLIER) cc_final: 0.7090 (mttt) REVERT: G 218 ASP cc_start: 0.6595 (t0) cc_final: 0.6213 (t70) REVERT: G 232 MET cc_start: 0.7348 (ttm) cc_final: 0.6975 (ttm) REVERT: G 238 GLU cc_start: 0.7766 (mt-10) cc_final: 0.6753 (tp30) REVERT: G 241 ARG cc_start: 0.7371 (ptm-80) cc_final: 0.6983 (ttp-110) REVERT: G 242 ARG cc_start: 0.7542 (ttp-170) cc_final: 0.7309 (ttp80) REVERT: G 266 GLU cc_start: 0.7521 (tt0) cc_final: 0.7279 (tt0) REVERT: G 271 MET cc_start: 0.6369 (ttp) cc_final: 0.6047 (ttp) REVERT: H 23 ARG cc_start: 0.6816 (OUTLIER) cc_final: 0.6380 (mmm-85) REVERT: H 28 LYS cc_start: 0.7375 (tttt) cc_final: 0.6752 (tptp) REVERT: H 44 ASP cc_start: 0.7032 (t70) cc_final: 0.6608 (t0) REVERT: H 84 MET cc_start: 0.7084 (mtt) cc_final: 0.6851 (mmm) REVERT: H 91 MET cc_start: 0.7512 (mtp) cc_final: 0.6866 (mtp) REVERT: H 93 PHE cc_start: 0.8547 (m-80) cc_final: 0.7952 (m-80) REVERT: H 95 TYR cc_start: 0.7301 (p90) cc_final: 0.7087 (p90) REVERT: H 127 MET cc_start: 0.7360 (mmt) cc_final: 0.6516 (mmt) REVERT: H 168 ARG cc_start: 0.8231 (mtp85) cc_final: 0.7740 (mtm-85) REVERT: H 179 TYR cc_start: 0.8604 (m-80) cc_final: 0.8235 (m-80) REVERT: H 182 GLU cc_start: 0.7492 (mm-30) cc_final: 0.6959 (pt0) REVERT: I 19 LYS cc_start: 0.7963 (ttpt) cc_final: 0.7457 (mmtp) REVERT: I 21 ARG cc_start: 0.7245 (ptt180) cc_final: 0.6685 (ptt-90) REVERT: I 45 GLU cc_start: 0.7461 (mp0) cc_final: 0.7004 (pt0) REVERT: I 74 LYS cc_start: 0.8123 (mttt) cc_final: 0.7918 (mtpp) REVERT: I 82 LYS cc_start: 0.6463 (mtmm) cc_final: 0.6219 (tptt) REVERT: I 126 VAL cc_start: 0.8588 (p) cc_final: 0.8375 (m) REVERT: I 130 ASP cc_start: 0.7217 (OUTLIER) cc_final: 0.6551 (t0) REVERT: I 133 GLN cc_start: 0.6904 (OUTLIER) cc_final: 0.6648 (tt0) REVERT: I 141 ARG cc_start: 0.7208 (mtp180) cc_final: 0.6954 (mtm-85) REVERT: I 154 ARG cc_start: 0.7321 (mmt90) cc_final: 0.6982 (mtp85) REVERT: I 170 LYS cc_start: 0.7738 (mttt) cc_final: 0.7443 (mtmt) REVERT: I 177 THR cc_start: 0.7525 (m) cc_final: 0.7202 (p) REVERT: I 181 TYR cc_start: 0.6943 (t80) cc_final: 0.6444 (t80) REVERT: J 10 MET cc_start: 0.7156 (ttt) cc_final: 0.6819 (ttm) REVERT: J 13 ILE cc_start: 0.8363 (mt) cc_final: 0.7853 (tp) REVERT: J 45 ARG cc_start: 0.7629 (ptp90) cc_final: 0.7072 (ptt-90) REVERT: J 49 SER cc_start: 0.6628 (m) cc_final: 0.6206 (m) REVERT: J 50 LYS cc_start: 0.7414 (mttp) cc_final: 0.7133 (ttmm) REVERT: J 65 LYS cc_start: 0.6645 (tttt) cc_final: 0.6421 (tptt) REVERT: J 66 ILE cc_start: 0.6943 (tt) cc_final: 0.6615 (mm) REVERT: J 83 LYS cc_start: 0.6601 (ttpp) cc_final: 0.5646 (tptt) REVERT: J 108 GLN cc_start: 0.6722 (mt0) cc_final: 0.6116 (mm-40) REVERT: J 141 HIS cc_start: 0.7423 (m-70) cc_final: 0.7187 (m170) REVERT: J 144 ARG cc_start: 0.7646 (ttt180) cc_final: 0.6822 (ttp-110) REVERT: J 146 ARG cc_start: 0.7707 (mtt180) cc_final: 0.7477 (ttm170) REVERT: J 152 SER cc_start: 0.8311 (t) cc_final: 0.7938 (p) REVERT: J 166 GLN cc_start: 0.8411 (tt0) cc_final: 0.7994 (mm110) REVERT: J 167 THR cc_start: 0.6426 (m) cc_final: 0.6196 (t) REVERT: K 4 LYS cc_start: 0.7255 (mptt) cc_final: 0.6976 (mppt) REVERT: K 6 ASN cc_start: 0.8557 (m110) cc_final: 0.8055 (m110) REVERT: K 16 TRP cc_start: 0.8729 (t60) cc_final: 0.8479 (t60) REVERT: K 19 ARG cc_start: 0.7761 (mmt180) cc_final: 0.7388 (ttp-170) REVERT: K 32 GLN cc_start: 0.7717 (tt0) cc_final: 0.7361 (tt0) REVERT: K 33 SER cc_start: 0.8860 (m) cc_final: 0.8658 (t) REVERT: K 36 LEU cc_start: 0.8165 (mt) cc_final: 0.7878 (mp) REVERT: K 37 ARG cc_start: 0.7528 (ttm110) cc_final: 0.6939 (mtm-85) REVERT: K 52 LEU cc_start: 0.7921 (OUTLIER) cc_final: 0.7510 (pp) REVERT: K 54 ARG cc_start: 0.8402 (OUTLIER) cc_final: 0.8195 (mtp85) REVERT: K 65 ASN cc_start: 0.7345 (t0) cc_final: 0.6985 (t0) REVERT: K 67 LYS cc_start: 0.6844 (tptm) cc_final: 0.6602 (mmmm) REVERT: K 97 ASP cc_start: 0.8895 (t0) cc_final: 0.8524 (t0) REVERT: K 109 ASN cc_start: 0.8100 (m-40) cc_final: 0.7799 (m110) REVERT: K 123 VAL cc_start: 0.7616 (t) cc_final: 0.7313 (p) REVERT: K 126 GLN cc_start: 0.8337 (pt0) cc_final: 0.7088 (pm20) REVERT: K 142 THR cc_start: 0.5959 (p) cc_final: 0.5604 (p) REVERT: K 152 HIS cc_start: 0.6548 (p-80) cc_final: 0.6233 (p-80) REVERT: K 169 LYS cc_start: 0.7930 (mttt) cc_final: 0.7443 (tptt) REVERT: K 180 PHE cc_start: 0.5733 (OUTLIER) cc_final: 0.4709 (p90) REVERT: K 198 LYS cc_start: 0.7379 (tttt) cc_final: 0.7105 (mtpp) REVERT: L 8 TYR cc_start: 0.7008 (m-80) cc_final: 0.6692 (m-80) REVERT: L 17 GLN cc_start: 0.7215 (mt0) cc_final: 0.6986 (mt0) REVERT: L 47 VAL cc_start: 0.7951 (t) cc_final: 0.7575 (p) REVERT: L 65 LYS cc_start: 0.8622 (pttp) cc_final: 0.8225 (ptpp) REVERT: L 108 ASP cc_start: 0.6757 (t70) cc_final: 0.6437 (t0) REVERT: L 126 GLN cc_start: 0.7274 (mt0) cc_final: 0.6853 (tp40) REVERT: M 5 LYS cc_start: 0.7774 (tptm) cc_final: 0.7476 (tppp) REVERT: M 11 TRP cc_start: 0.8792 (m100) cc_final: 0.8493 (m100) REVERT: M 26 ARG cc_start: 0.7311 (mtt180) cc_final: 0.7013 (mtt180) REVERT: M 42 SER cc_start: 0.8873 (m) cc_final: 0.8630 (t) REVERT: M 85 LYS cc_start: 0.7953 (ttpp) cc_final: 0.7638 (tttp) REVERT: M 94 SER cc_start: 0.8206 (m) cc_final: 0.7964 (t) REVERT: M 132 GLU cc_start: 0.8869 (mt-10) cc_final: 0.8593 (mt-10) REVERT: M 143 ILE cc_start: 0.8255 (OUTLIER) cc_final: 0.7995 (mp) REVERT: M 146 ASP cc_start: 0.7716 (OUTLIER) cc_final: 0.7221 (p0) REVERT: M 160 ARG cc_start: 0.8250 (OUTLIER) cc_final: 0.7768 (ptm-80) REVERT: N 98 GLN cc_start: 0.7337 (tt0) cc_final: 0.7095 (mm-40) REVERT: N 101 CYS cc_start: 0.8932 (m) cc_final: 0.8700 (m) REVERT: N 106 ASP cc_start: 0.7987 (m-30) cc_final: 0.7652 (m-30) REVERT: N 109 ILE cc_start: 0.7483 (mt) cc_final: 0.7270 (mp) REVERT: N 119 LYS cc_start: 0.7539 (mttt) cc_final: 0.7222 (mtpp) REVERT: N 121 GLN cc_start: 0.7450 (OUTLIER) cc_final: 0.7151 (tp40) REVERT: N 122 ARG cc_start: 0.7600 (mmt90) cc_final: 0.6533 (tpt90) REVERT: N 128 MET cc_start: 0.7746 (ttm) cc_final: 0.7258 (ttt) REVERT: N 133 ARG cc_start: 0.7857 (mtm180) cc_final: 0.7271 (mtp85) REVERT: N 177 MET cc_start: 0.8352 (mtm) cc_final: 0.8144 (mtp) REVERT: N 179 GLU cc_start: 0.7375 (pt0) cc_final: 0.7148 (pt0) REVERT: N 181 LYS cc_start: 0.6732 (mttt) cc_final: 0.6488 (mmmt) REVERT: N 184 MET cc_start: 0.7460 (mmt) cc_final: 0.7212 (mmm) REVERT: N 196 LYS cc_start: 0.7335 (tttp) cc_final: 0.6856 (ttpt) REVERT: N 210 GLN cc_start: 0.7256 (mm110) cc_final: 0.6990 (mm110) REVERT: O 3 LYS cc_start: 0.7371 (mttm) cc_final: 0.7162 (mttt) REVERT: O 22 LEU cc_start: 0.7437 (OUTLIER) cc_final: 0.7169 (mt) REVERT: O 38 LYS cc_start: 0.6826 (mttt) cc_final: 0.6597 (mttm) REVERT: O 51 LYS cc_start: 0.7498 (mttm) cc_final: 0.7193 (mttt) REVERT: O 52 LYS cc_start: 0.7595 (tptt) cc_final: 0.6583 (ttpp) REVERT: O 56 ASP cc_start: 0.6737 (OUTLIER) cc_final: 0.6241 (m-30) REVERT: O 61 LYS cc_start: 0.8096 (mttt) cc_final: 0.7718 (mttp) REVERT: O 76 LYS cc_start: 0.7986 (mmtp) cc_final: 0.7777 (mmtm) REVERT: O 91 VAL cc_start: 0.7446 (t) cc_final: 0.7189 (m) REVERT: O 102 ARG cc_start: 0.7767 (ttt90) cc_final: 0.7421 (mtp-110) REVERT: O 110 MET cc_start: 0.7607 (mmm) cc_final: 0.6807 (mtt) REVERT: O 117 ASN cc_start: 0.7888 (m-40) cc_final: 0.7584 (m110) REVERT: O 127 ARG cc_start: 0.7819 (mtt-85) cc_final: 0.7498 (mtp180) REVERT: O 134 ARG cc_start: 0.7961 (mtt180) cc_final: 0.7714 (mtp85) REVERT: O 137 ARG cc_start: 0.8333 (mmt180) cc_final: 0.8082 (mmt90) REVERT: O 141 ARG cc_start: 0.6916 (mtt180) cc_final: 0.6205 (mtp180) REVERT: P 4 ASP cc_start: 0.7597 (t0) cc_final: 0.7196 (t0) REVERT: P 8 ASN cc_start: 0.7516 (OUTLIER) cc_final: 0.7263 (p0) REVERT: P 12 LYS cc_start: 0.7835 (mttt) cc_final: 0.7537 (mtpt) REVERT: P 20 LYS cc_start: 0.8301 (mtpp) cc_final: 0.8085 (tttt) REVERT: P 22 GLN cc_start: 0.8304 (tp40) cc_final: 0.8084 (mp10) REVERT: P 41 ASN cc_start: 0.8144 (OUTLIER) cc_final: 0.7838 (p0) REVERT: P 43 ARG cc_start: 0.7497 (mtt180) cc_final: 0.7094 (mtm180) REVERT: P 65 SER cc_start: 0.8217 (t) cc_final: 0.8007 (p) REVERT: P 67 LEU cc_start: 0.8138 (tp) cc_final: 0.7765 (mt) REVERT: P 84 SER cc_start: 0.7854 (p) cc_final: 0.7548 (p) REVERT: P 103 ARG cc_start: 0.7982 (ttp80) cc_final: 0.7755 (ttp80) REVERT: P 110 ARG cc_start: 0.7336 (ttm110) cc_final: 0.7098 (ttp80) REVERT: P 118 GLU cc_start: 0.8132 (tp30) cc_final: 0.7609 (tp30) REVERT: P 124 GLN cc_start: 0.7683 (mt0) cc_final: 0.7422 (mt0) REVERT: P 134 LYS cc_start: 0.7575 (mttt) cc_final: 0.7330 (mptt) REVERT: P 171 ARG cc_start: 0.6850 (OUTLIER) cc_final: 0.6481 (ptt-90) REVERT: Q 27 GLU cc_start: 0.7331 (mm-30) cc_final: 0.6798 (mm-30) REVERT: Q 36 SER cc_start: 0.8305 (m) cc_final: 0.7958 (p) REVERT: Q 60 TYR cc_start: 0.8133 (t80) cc_final: 0.7758 (t80) REVERT: Q 95 MET cc_start: 0.7998 (mtt) cc_final: 0.7736 (mtp) REVERT: Q 96 ARG cc_start: 0.7418 (mtt180) cc_final: 0.7214 (mtt180) REVERT: Q 98 GLN cc_start: 0.8063 (tp40) cc_final: 0.7792 (tp40) REVERT: Q 112 LYS cc_start: 0.7656 (mmtp) cc_final: 0.7312 (mmmm) REVERT: Q 114 ILE cc_start: 0.8015 (mt) cc_final: 0.7756 (tt) REVERT: Q 116 LYS cc_start: 0.6935 (mttt) cc_final: 0.6586 (ttpp) REVERT: Q 122 MET cc_start: 0.7976 (mmp) cc_final: 0.7249 (mmp) REVERT: Q 174 MET cc_start: 0.6291 (mtp) cc_final: 0.5887 (mtp) REVERT: R 8 GLN cc_start: 0.7140 (tt0) cc_final: 0.6629 (pm20) REVERT: R 20 LYS cc_start: 0.7382 (mttt) cc_final: 0.7087 (mttm) REVERT: R 41 LYS cc_start: 0.7925 (ttpt) cc_final: 0.7584 (mttm) REVERT: R 60 LYS cc_start: 0.7066 (tttt) cc_final: 0.6491 (ttmt) REVERT: R 64 GLU cc_start: 0.7651 (mt-10) cc_final: 0.7273 (mt-10) REVERT: R 68 VAL cc_start: 0.8614 (t) cc_final: 0.8301 (p) REVERT: R 81 ASN cc_start: 0.7951 (m110) cc_final: 0.7745 (m110) REVERT: R 90 SER cc_start: 0.8285 (m) cc_final: 0.7777 (p) REVERT: R 97 MET cc_start: 0.8379 (OUTLIER) cc_final: 0.8172 (mtp) REVERT: R 98 TYR cc_start: 0.8744 (t80) cc_final: 0.7882 (t80) REVERT: R 103 ASP cc_start: 0.7651 (OUTLIER) cc_final: 0.7414 (t70) REVERT: R 136 ILE cc_start: 0.5648 (mm) cc_final: 0.5212 (mm) REVERT: R 137 LYS cc_start: 0.6206 (mttt) cc_final: 0.5707 (mmmt) REVERT: R 139 SER cc_start: 0.6237 (t) cc_final: 0.6018 (p) REVERT: R 149 LEU cc_start: 0.7338 (OUTLIER) cc_final: 0.7041 (mp) REVERT: R 152 SER cc_start: 0.8624 (t) cc_final: 0.8329 (p) REVERT: S 4 SER cc_start: 0.7668 (m) cc_final: 0.7431 (p) REVERT: S 24 MET cc_start: 0.7948 (mmt) cc_final: 0.7739 (mmm) REVERT: S 29 ARG cc_start: 0.7900 (ttp80) cc_final: 0.7566 (ptm160) REVERT: S 33 ILE cc_start: 0.6574 (pt) cc_final: 0.6109 (mt) REVERT: S 111 GLU cc_start: 0.7509 (mt-10) cc_final: 0.7179 (mt-10) REVERT: S 113 ASP cc_start: 0.7633 (t70) cc_final: 0.7326 (m-30) REVERT: S 127 LYS cc_start: 0.7653 (ttpp) cc_final: 0.6850 (mmtt) REVERT: S 136 LYS cc_start: 0.7811 (mttt) cc_final: 0.7254 (mtpt) REVERT: T 51 PHE cc_start: 0.7376 (t80) cc_final: 0.7167 (t80) REVERT: T 69 VAL cc_start: 0.7602 (t) cc_final: 0.7288 (p) REVERT: T 100 LYS cc_start: 0.6211 (tptt) cc_final: 0.5924 (tptm) REVERT: T 111 VAL cc_start: 0.7905 (t) cc_final: 0.7498 (p) REVERT: T 118 TYR cc_start: 0.7530 (m-80) cc_final: 0.7124 (m-80) REVERT: U 34 LYS cc_start: 0.7256 (mmtp) cc_final: 0.6933 (mmtp) REVERT: U 37 TYR cc_start: 0.8060 (t80) cc_final: 0.7477 (t80) REVERT: U 39 ILE cc_start: 0.8133 (mt) cc_final: 0.7900 (mt) REVERT: U 66 LYS cc_start: 0.7644 (ptpt) cc_final: 0.7038 (ptpp) REVERT: U 68 LYS cc_start: 0.7875 (mmtp) cc_final: 0.7574 (mmmt) REVERT: U 72 ARG cc_start: 0.8136 (mtm180) cc_final: 0.7899 (mtm110) REVERT: U 74 LYS cc_start: 0.7515 (mttm) cc_final: 0.6923 (mtmm) REVERT: U 77 MET cc_start: 0.7468 (OUTLIER) cc_final: 0.6860 (mtm) REVERT: U 82 ARG cc_start: 0.8352 (mtm180) cc_final: 0.7944 (mtm-85) REVERT: U 93 TYR cc_start: 0.8273 (p90) cc_final: 0.7744 (p90) REVERT: U 130 LYS cc_start: 0.7664 (ttmm) cc_final: 0.7301 (ttpt) REVERT: V 12 MET cc_start: 0.7952 (mtt) cc_final: 0.7596 (ttp) REVERT: V 52 LYS cc_start: 0.7753 (mttt) cc_final: 0.7087 (mtpp) REVERT: V 55 LYS cc_start: 0.7296 (mttt) cc_final: 0.6858 (mtmm) REVERT: W 64 VAL cc_start: 0.6714 (t) cc_final: 0.6391 (p) REVERT: W 73 CYS cc_start: 0.5168 (t) cc_final: 0.4829 (t) REVERT: W 97 MET cc_start: 0.8106 (tpp) cc_final: 0.7742 (mmp) REVERT: W 113 ARG cc_start: 0.7948 (mmm160) cc_final: 0.7564 (tpp-160) REVERT: W 120 LYS cc_start: 0.7925 (tttt) cc_final: 0.7623 (tttm) REVERT: W 121 GLN cc_start: 0.7607 (tt0) cc_final: 0.7103 (tp40) REVERT: W 124 LYS cc_start: 0.7874 (tttt) cc_final: 0.7660 (mtpp) REVERT: W 132 GLN cc_start: 0.8516 (tt0) cc_final: 0.8303 (tt0) REVERT: W 133 ARG cc_start: 0.8374 (ttt180) cc_final: 0.8069 (ttt-90) REVERT: X 5 SER cc_start: 0.7633 (m) cc_final: 0.7350 (m) REVERT: X 9 SER cc_start: 0.8499 (m) cc_final: 0.8260 (m) REVERT: X 14 SER cc_start: 0.8481 (t) cc_final: 0.8268 (m) REVERT: X 24 SER cc_start: 0.8024 (t) cc_final: 0.7411 (p) REVERT: X 28 LYS cc_start: 0.7531 (mtpp) cc_final: 0.7329 (ttpt) REVERT: X 46 SER cc_start: 0.8441 (t) cc_final: 0.7799 (t) REVERT: X 47 LEU cc_start: 0.6402 (OUTLIER) cc_final: 0.6153 (tp) REVERT: X 51 LYS cc_start: 0.7324 (ttpt) cc_final: 0.6894 (ttmm) REVERT: X 54 GLU cc_start: 0.7717 (mt-10) cc_final: 0.7489 (mt-10) REVERT: X 61 HIS cc_start: 0.8492 (t-90) cc_final: 0.8265 (t70) REVERT: X 65 ARG cc_start: 0.7020 (mtp180) cc_final: 0.6712 (mtp-110) REVERT: X 66 GLU cc_start: 0.8106 (pt0) cc_final: 0.7389 (pp20) REVERT: X 68 LYS cc_start: 0.7812 (ttmm) cc_final: 0.7410 (tttm) REVERT: X 70 THR cc_start: 0.8629 (m) cc_final: 0.8040 (p) REVERT: X 71 LYS cc_start: 0.7691 (tttt) cc_final: 0.7302 (mtpp) REVERT: X 92 GLU cc_start: 0.6679 (OUTLIER) cc_final: 0.6441 (tp30) REVERT: X 94 VAL cc_start: 0.7018 (t) cc_final: 0.6767 (p) REVERT: X 112 LYS cc_start: 0.6856 (mtmm) cc_final: 0.6573 (mtmt) REVERT: X 115 LYS cc_start: 0.7542 (tttt) cc_final: 0.7310 (mtpp) REVERT: Y 15 ASN cc_start: 0.8242 (m110) cc_final: 0.7876 (m110) REVERT: Y 17 ARG cc_start: 0.8494 (ptt-90) cc_final: 0.7991 (ttp80) REVERT: Y 56 MET cc_start: 0.8139 (mtp) cc_final: 0.7734 (mtp) REVERT: Y 66 ARG cc_start: 0.7560 (mmt180) cc_final: 0.7299 (mmt180) REVERT: Y 82 THR cc_start: 0.8188 (m) cc_final: 0.7614 (p) REVERT: Y 83 ARG cc_start: 0.8071 (ttp-110) cc_final: 0.7677 (ttp-110) REVERT: Y 108 LYS cc_start: 0.7620 (mttt) cc_final: 0.7367 (ptmm) REVERT: Y 143 LYS cc_start: 0.7672 (tttm) cc_final: 0.7418 (tptt) REVERT: Y 144 LEU cc_start: 0.7665 (tm) cc_final: 0.7303 (tm) REVERT: Z 77 LYS cc_start: 0.7205 (mttt) cc_final: 0.6974 (mtmt) REVERT: Z 95 ASP cc_start: 0.5502 (OUTLIER) cc_final: 0.5058 (p0) REVERT: Z 118 LYS cc_start: 0.7879 (mtpp) cc_final: 0.7534 (mmtt) REVERT: Z 124 LYS cc_start: 0.7689 (mttt) cc_final: 0.6908 (mtpt) REVERT: Z 133 GLU cc_start: 0.7173 (OUTLIER) cc_final: 0.6579 (tt0) REVERT: a 14 LYS cc_start: 0.7876 (tptm) cc_final: 0.7233 (ttmt) REVERT: a 18 ARG cc_start: 0.7935 (tpp-160) cc_final: 0.7638 (tpp80) REVERT: b 27 ASN cc_start: 0.7376 (m-40) cc_final: 0.7111 (m-40) REVERT: b 32 THR cc_start: 0.8564 (OUTLIER) cc_final: 0.8337 (p) REVERT: b 89 ARG cc_start: 0.7785 (ptt-90) cc_final: 0.7412 (ptp90) REVERT: c 49 GLN cc_start: 0.7723 (tt0) cc_final: 0.7387 (mt0) REVERT: c 52 MET cc_start: 0.8162 (OUTLIER) cc_final: 0.7790 (mmm) REVERT: c 86 ARG cc_start: 0.7031 (mtt90) cc_final: 0.6707 (mtt180) REVERT: c 112 LEU cc_start: 0.7732 (mt) cc_final: 0.7462 (mt) REVERT: d 23 GLN cc_start: 0.8657 (mt0) cc_final: 0.8195 (mt0) REVERT: d 64 LYS cc_start: 0.8188 (mmtt) cc_final: 0.7947 (mmtp) REVERT: d 68 MET cc_start: 0.7909 (OUTLIER) cc_final: 0.7642 (ttm) REVERT: d 75 LYS cc_start: 0.7552 (ptmt) cc_final: 0.7220 (ptpt) REVERT: d 82 LYS cc_start: 0.7313 (mtpp) cc_final: 0.6893 (mmmt) REVERT: d 88 LEU cc_start: 0.7506 (OUTLIER) cc_final: 0.7238 (tp) REVERT: d 97 GLU cc_start: 0.7661 (tt0) cc_final: 0.6907 (tt0) REVERT: e 35 LEU cc_start: 0.7615 (OUTLIER) cc_final: 0.7014 (mp) REVERT: e 38 GLU cc_start: 0.7680 (pt0) cc_final: 0.6934 (pt0) REVERT: e 43 ARG cc_start: 0.7625 (mtp85) cc_final: 0.6972 (ttt90) REVERT: e 52 LYS cc_start: 0.7845 (mttm) cc_final: 0.7536 (mmtt) REVERT: e 67 SER cc_start: 0.8273 (p) cc_final: 0.8052 (p) REVERT: e 69 TYR cc_start: 0.7918 (m-80) cc_final: 0.7030 (m-80) REVERT: e 77 ARG cc_start: 0.8608 (mmm-85) cc_final: 0.8300 (mmm-85) REVERT: e 97 SER cc_start: 0.8362 (t) cc_final: 0.7923 (p) REVERT: f 29 LYS cc_start: 0.7823 (tttt) cc_final: 0.7269 (ttpt) REVERT: f 68 ARG cc_start: 0.7940 (ttp-170) cc_final: 0.7509 (ttt180) REVERT: f 105 LEU cc_start: 0.7692 (tp) cc_final: 0.7485 (tt) REVERT: g 5 ARG cc_start: 0.7775 (mtt90) cc_final: 0.7079 (ttm110) REVERT: g 86 LYS cc_start: 0.7332 (ttmt) cc_final: 0.6975 (tttm) REVERT: g 87 LYS cc_start: 0.6830 (mttt) cc_final: 0.6474 (mtmt) REVERT: g 99 GLN cc_start: 0.7737 (OUTLIER) cc_final: 0.7103 (pt0) REVERT: g 107 LYS cc_start: 0.7161 (mttt) cc_final: 0.6860 (mmmt) REVERT: g 110 ARG cc_start: 0.7389 (mtp85) cc_final: 0.6991 (mtp85) REVERT: h 12 TYR cc_start: 0.7787 (t80) cc_final: 0.7585 (t80) REVERT: h 16 LYS cc_start: 0.7948 (mtmm) cc_final: 0.7687 (mtpp) REVERT: h 29 LYS cc_start: 0.7610 (mttt) cc_final: 0.7114 (mmtt) REVERT: h 35 SER cc_start: 0.7390 (m) cc_final: 0.7162 (p) REVERT: h 84 LYS cc_start: 0.7447 (mtpp) cc_final: 0.7223 (mttm) REVERT: i 6 LYS cc_start: 0.7010 (tttt) cc_final: 0.6760 (tttt) REVERT: i 17 LYS cc_start: 0.8328 (mttt) cc_final: 0.7964 (mttm) REVERT: i 32 THR cc_start: 0.8963 (m) cc_final: 0.8610 (p) REVERT: i 72 ASP cc_start: 0.7958 (t0) cc_final: 0.7654 (t0) REVERT: i 80 ASN cc_start: 0.9008 (m-40) cc_final: 0.8795 (m110) REVERT: i 82 ARG cc_start: 0.7884 (ptp-170) cc_final: 0.7555 (ptp90) REVERT: j 8 LEU cc_start: 0.7821 (mt) cc_final: 0.7598 (tp) REVERT: j 77 LYS cc_start: 0.7545 (tttt) cc_final: 0.7161 (mtpt) REVERT: k 17 GLN cc_start: 0.7729 (OUTLIER) cc_final: 0.6796 (tp40) REVERT: k 41 ARG cc_start: 0.8151 (mtt-85) cc_final: 0.7912 (mtt-85) REVERT: l 94 LYS cc_start: 0.7735 (mttt) cc_final: 0.7508 (mtmt) REVERT: l 97 ARG cc_start: 0.8060 (OUTLIER) cc_final: 0.7431 (mmm-85) REVERT: n 16 LYS cc_start: 0.8306 (mttt) cc_final: 0.7999 (mmmt) REVERT: n 24 LYS cc_start: 0.7120 (mttt) cc_final: 0.6512 (mttp) REVERT: n 27 GLN cc_start: 0.8199 (tt0) cc_final: 0.7833 (tt0) REVERT: n 32 LYS cc_start: 0.7857 (mttt) cc_final: 0.7597 (mtmm) REVERT: n 43 TYR cc_start: 0.7662 (t80) cc_final: 0.7285 (t80) REVERT: n 59 ARG cc_start: 0.6852 (mmt180) cc_final: 0.6388 (mmt180) REVERT: n 61 LYS cc_start: 0.7415 (mtmm) cc_final: 0.6757 (mtpp) REVERT: n 70 LEU cc_start: 0.7882 (mt) cc_final: 0.7666 (mp) REVERT: n 71 LYS cc_start: 0.6787 (tttt) cc_final: 0.6406 (ttmt) REVERT: n 88 CYS cc_start: 0.8275 (p) cc_final: 0.7740 (p) REVERT: n 89 LYS cc_start: 0.7318 (mttt) cc_final: 0.6986 (mttm) REVERT: n 91 PHE cc_start: 0.8275 (t80) cc_final: 0.7945 (t80) REVERT: o 7 LYS cc_start: 0.7019 (ptpt) cc_final: 0.6687 (ptpt) REVERT: o 13 LYS cc_start: 0.8076 (ttpt) cc_final: 0.7755 (ttpt) REVERT: o 28 LYS cc_start: 0.7285 (ptmt) cc_final: 0.7083 (ptmm) REVERT: o 56 LYS cc_start: 0.7320 (tttt) cc_final: 0.7081 (tttp) REVERT: p 13 ARG cc_start: 0.7888 (ttm170) cc_final: 0.7649 (ttm170) REVERT: p 30 ARG cc_start: 0.7521 (mtp180) cc_final: 0.7270 (mtm110) REVERT: p 31 MET cc_start: 0.7745 (mmm) cc_final: 0.7325 (mtp) REVERT: p 48 GLN cc_start: 0.7824 (mt0) cc_final: 0.7295 (mm-40) REVERT: p 67 VAL cc_start: 0.7894 (t) cc_final: 0.7095 (m) REVERT: p 72 ARG cc_start: 0.6931 (mmt90) cc_final: 0.6427 (mmt90) REVERT: p 74 MET cc_start: 0.8779 (ptp) cc_final: 0.8525 (ptp) REVERT: p 84 ARG cc_start: 0.7364 (mtt180) cc_final: 0.6846 (mmm160) REVERT: p 106 ASP cc_start: 0.6886 (p0) cc_final: 0.6467 (p0) REVERT: p 108 LEU cc_start: 0.6609 (tp) cc_final: 0.6391 (pt) REVERT: p 109 LYS cc_start: 0.7781 (ptmt) cc_final: 0.7188 (tptt) REVERT: p 114 LYS cc_start: 0.7184 (tttp) cc_final: 0.6932 (ttmt) REVERT: p 116 LYS cc_start: 0.7339 (ttmm) cc_final: 0.7026 (ttmm) REVERT: p 120 ARG cc_start: 0.7545 (mtp85) cc_final: 0.7183 (mtt90) REVERT: p 121 THR cc_start: 0.5828 (m) cc_final: 0.5277 (p) outliers start: 252 outliers final: 77 residues processed: 2100 average time/residue: 1.2632 time to fit residues: 4260.4184 Evaluate side-chains 1598 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 118 poor density : 1480 time to evaluate : 5.707 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 ARG Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 41 ILE Chi-restraints excluded: chain A residue 80 GLU Chi-restraints excluded: chain A residue 193 ARG Chi-restraints excluded: chain B residue 10 ARG Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 209 THR Chi-restraints excluded: chain B residue 230 SER Chi-restraints excluded: chain B residue 243 ARG Chi-restraints excluded: chain B residue 336 THR Chi-restraints excluded: chain C residue 182 ARG Chi-restraints excluded: chain C residue 372 ARG Chi-restraints excluded: chain D residue 68 THR Chi-restraints excluded: chain D residue 196 GLU Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain F residue 246 ARG Chi-restraints excluded: chain G residue 161 LEU Chi-restraints excluded: chain G residue 189 CYS Chi-restraints excluded: chain G residue 192 LYS Chi-restraints excluded: chain G residue 205 ASN Chi-restraints excluded: chain G residue 208 VAL Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 40 HIS Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain I residue 130 ASP Chi-restraints excluded: chain I residue 133 GLN Chi-restraints excluded: chain J residue 14 ARG Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 54 ARG Chi-restraints excluded: chain K residue 68 VAL Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 168 CYS Chi-restraints excluded: chain K residue 180 PHE Chi-restraints excluded: chain L residue 4 PHE Chi-restraints excluded: chain L residue 21 ASP Chi-restraints excluded: chain M residue 10 LEU Chi-restraints excluded: chain M residue 39 CYS Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 146 ASP Chi-restraints excluded: chain M residue 160 ARG Chi-restraints excluded: chain M residue 161 GLU Chi-restraints excluded: chain M residue 185 LEU Chi-restraints excluded: chain N residue 121 GLN Chi-restraints excluded: chain N residue 172 GLU Chi-restraints excluded: chain O residue 22 LEU Chi-restraints excluded: chain O residue 56 ASP Chi-restraints excluded: chain O residue 113 LEU Chi-restraints excluded: chain O residue 125 VAL Chi-restraints excluded: chain P residue 8 ASN Chi-restraints excluded: chain P residue 29 LEU Chi-restraints excluded: chain P residue 41 ASN Chi-restraints excluded: chain P residue 171 ARG Chi-restraints excluded: chain R residue 65 ILE Chi-restraints excluded: chain R residue 97 MET Chi-restraints excluded: chain R residue 103 ASP Chi-restraints excluded: chain R residue 149 LEU Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain S residue 140 PHE Chi-restraints excluded: chain T residue 62 CYS Chi-restraints excluded: chain T residue 63 ASN Chi-restraints excluded: chain T residue 106 ASP Chi-restraints excluded: chain U residue 77 MET Chi-restraints excluded: chain W residue 111 ASP Chi-restraints excluded: chain W residue 137 LEU Chi-restraints excluded: chain X residue 23 SER Chi-restraints excluded: chain X residue 47 LEU Chi-restraints excluded: chain X residue 92 GLU Chi-restraints excluded: chain Y residue 80 MET Chi-restraints excluded: chain Y residue 98 GLU Chi-restraints excluded: chain Z residue 11 ARG Chi-restraints excluded: chain Z residue 12 ARG Chi-restraints excluded: chain Z residue 73 VAL Chi-restraints excluded: chain Z residue 95 ASP Chi-restraints excluded: chain Z residue 116 LEU Chi-restraints excluded: chain Z residue 129 SER Chi-restraints excluded: chain Z residue 133 GLU Chi-restraints excluded: chain a residue 6 ASN Chi-restraints excluded: chain b residue 32 THR Chi-restraints excluded: chain b residue 44 LEU Chi-restraints excluded: chain c residue 43 GLU Chi-restraints excluded: chain c residue 52 MET Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 79 VAL Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain d residue 68 MET Chi-restraints excluded: chain d residue 77 LEU Chi-restraints excluded: chain d residue 88 LEU Chi-restraints excluded: chain d residue 120 LEU Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain f residue 5 LEU Chi-restraints excluded: chain f residue 31 VAL Chi-restraints excluded: chain f residue 47 CYS Chi-restraints excluded: chain f residue 54 ILE Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 99 GLN Chi-restraints excluded: chain i residue 22 CYS Chi-restraints excluded: chain i residue 25 CYS Chi-restraints excluded: chain i residue 67 CYS Chi-restraints excluded: chain j residue 50 SER Chi-restraints excluded: chain j residue 55 THR Chi-restraints excluded: chain k residue 3 SER Chi-restraints excluded: chain k residue 9 LEU Chi-restraints excluded: chain k residue 13 LEU Chi-restraints excluded: chain k residue 17 GLN Chi-restraints excluded: chain l residue 97 ARG Chi-restraints excluded: chain o residue 29 ILE Chi-restraints excluded: chain o residue 52 VAL Chi-restraints excluded: chain p residue 16 CYS Chi-restraints excluded: chain p residue 119 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 935 random chunks: chunk 789 optimal weight: 6.9990 chunk 708 optimal weight: 1.9990 chunk 393 optimal weight: 0.9980 chunk 242 optimal weight: 9.9990 chunk 478 optimal weight: 3.9990 chunk 378 optimal weight: 4.9990 chunk 732 optimal weight: 6.9990 chunk 283 optimal weight: 10.0000 chunk 445 optimal weight: 6.9990 chunk 545 optimal weight: 5.9990 chunk 849 optimal weight: 4.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 50 HIS A 209 HIS B 55 HIS B 68 HIS ** B 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 223 HIS B 260 GLN B 268 GLN B 317 ASN C 50 GLN C 318 GLN C 353 GLN D 130 HIS D 225 GLN D 247 HIS E 174 GLN E 185 ASN E 189 HIS F 130 ASN F 141 GLN F 178 GLN F 251 ASN G 89 ASN G 99 GLN G 102 GLN G 124 GLN H 40 HIS H 103 ASN I 59 GLN I 86 HIS I 144 ASN I 185 GLN J 40 GLN J 44 GLN ** J 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 137 ASN M 37 HIS M 124 GLN O 20 GLN O 86 GLN O 124 GLN O 143 ASN O 151 HIS O 159 GLN P 41 ASN P 45 ASN Q 74 HIS Q 120 HIS Q 129 ASN Q 133 ASN R 13 GLN S 58 HIS T 63 ASN U 76 HIS W 48 HIS W 132 GLN W 135 ASN W 161 ASN X 63 HIS X 99 HIS Y 78 HIS Z 14 HIS Z 49 HIS Z 60 HIS c 23 HIS c 64 ASN d 56 ASN d 91 ASN d 100 HIS ** d 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 93 ASN f 10 HIS ** f 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 112 GLN i 19 HIS i 51 ASN j 65 GLN k 43 HIS l 87 GLN n 20 HIS n 23 HIS n 38 GLN n 47 GLN n 53 GLN p 55 HIS p 82 GLN p 123 ASN Total number of N/Q/H flips: 83 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7492 moved from start: 0.2289 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 130701 Z= 0.339 Angle : 0.732 14.068 192312 Z= 0.378 Chirality : 0.045 0.348 24116 Planarity : 0.006 0.061 11934 Dihedral : 23.325 179.523 59125 Min Nonbonded Distance : 1.991 Molprobity Statistics. All-atom Clashscore : 6.61 Ramachandran Plot: Outliers : 0.63 % Allowed : 5.15 % Favored : 94.22 % Rotamer: Outliers : 5.81 % Allowed : 15.48 % Favored : 78.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.14 % 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: -2.35 (0.09), residues: 6041 helix: -0.83 (0.10), residues: 1959 sheet: -2.18 (0.15), residues: 887 loop : -1.83 (0.10), residues: 3195 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP U 44 HIS 0.011 0.002 HIS D 130 PHE 0.025 0.002 PHE J 128 TYR 0.025 0.002 TYR M 172 ARG 0.016 0.001 ARG K 167 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1882 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 309 poor density : 1573 time to evaluate : 5.658 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: A 26 GLU cc_start: 0.8061 (pt0) cc_final: 0.7472 (pt0) REVERT: A 28 LYS cc_start: 0.6975 (mttm) cc_final: 0.6529 (mmtm) REVERT: A 38 ARG cc_start: 0.7056 (mmt-90) cc_final: 0.6517 (mmm160) REVERT: A 41 ILE cc_start: 0.7998 (OUTLIER) cc_final: 0.7779 (tt) REVERT: A 46 LYS cc_start: 0.7864 (mmtp) cc_final: 0.7506 (mmtt) REVERT: A 60 GLU cc_start: 0.7312 (tt0) cc_final: 0.7109 (tt0) REVERT: A 70 LYS cc_start: 0.7513 (pttt) cc_final: 0.7312 (ptpt) REVERT: A 82 MET cc_start: 0.8174 (ttm) cc_final: 0.7111 (mtp) REVERT: A 133 TYR cc_start: 0.8457 (p90) cc_final: 0.7327 (p90) REVERT: A 155 ARG cc_start: 0.8150 (mtt-85) cc_final: 0.7800 (mtt180) REVERT: A 157 THR cc_start: 0.7968 (m) cc_final: 0.7557 (t) REVERT: A 175 ILE cc_start: 0.7898 (pt) cc_final: 0.7628 (pt) REVERT: A 193 ARG cc_start: 0.8697 (OUTLIER) cc_final: 0.7997 (ptp90) REVERT: A 208 GLU cc_start: 0.8055 (mt-10) cc_final: 0.7640 (mp0) REVERT: B 7 GLU cc_start: 0.4802 (OUTLIER) cc_final: 0.3389 (mm-30) REVERT: B 24 ARG cc_start: 0.8107 (ptp-110) cc_final: 0.7518 (ptp-110) REVERT: B 34 LYS cc_start: 0.7683 (mttt) cc_final: 0.7387 (mmmt) REVERT: B 39 LYS cc_start: 0.7451 (mmtt) cc_final: 0.7137 (mmtm) REVERT: B 53 MET cc_start: 0.7466 (ptm) cc_final: 0.7070 (ptp) REVERT: B 60 LEU cc_start: 0.8455 (OUTLIER) cc_final: 0.7805 (tp) REVERT: B 69 LYS cc_start: 0.8256 (tttt) cc_final: 0.7957 (mmtp) REVERT: B 71 GLU cc_start: 0.7119 (mp0) cc_final: 0.6366 (mp0) REVERT: B 103 VAL cc_start: 0.7748 (p) cc_final: 0.7466 (m) REVERT: B 109 HIS cc_start: 0.7832 (m-70) cc_final: 0.7291 (t70) REVERT: B 121 ASN cc_start: 0.8083 (m-40) cc_final: 0.7634 (m-40) REVERT: B 173 LYS cc_start: 0.7578 (mptt) cc_final: 0.7062 (mtmt) REVERT: B 196 LYS cc_start: 0.7808 (mttt) cc_final: 0.7548 (ttmm) REVERT: B 210 GLU cc_start: 0.7909 (mt-10) cc_final: 0.7243 (mp0) REVERT: B 243 ARG cc_start: 0.7093 (OUTLIER) cc_final: 0.6884 (mmt90) REVERT: B 247 LYS cc_start: 0.8341 (pttt) cc_final: 0.7989 (pttp) REVERT: B 276 GLU cc_start: 0.6085 (mt-10) cc_final: 0.5849 (mt-10) REVERT: B 277 MET cc_start: 0.7078 (ptp) cc_final: 0.6811 (mtp) REVERT: B 319 ASP cc_start: 0.6574 (m-30) cc_final: 0.6097 (t0) REVERT: B 336 THR cc_start: 0.8037 (OUTLIER) cc_final: 0.7817 (t) REVERT: C 12 LYS cc_start: 0.7214 (mmtt) cc_final: 0.6561 (mtpt) REVERT: C 48 ARG cc_start: 0.8279 (ttt90) cc_final: 0.8063 (ttm-80) REVERT: C 65 GLU cc_start: 0.7270 (mt-10) cc_final: 0.7068 (tt0) REVERT: C 120 LYS cc_start: 0.7483 (OUTLIER) cc_final: 0.6341 (mtmt) REVERT: C 138 MET cc_start: 0.7735 (ttt) cc_final: 0.7333 (mmm) REVERT: C 150 LEU cc_start: 0.8390 (mt) cc_final: 0.8185 (mm) REVERT: C 157 LYS cc_start: 0.7587 (mttt) cc_final: 0.7161 (mmtm) REVERT: C 166 GLU cc_start: 0.6701 (mt-10) cc_final: 0.6425 (mm-30) REVERT: C 172 GLU cc_start: 0.7977 (tt0) cc_final: 0.7689 (mm-30) REVERT: C 181 GLU cc_start: 0.7166 (tp30) cc_final: 0.6372 (tp30) REVERT: C 237 ASN cc_start: 0.8039 (p0) cc_final: 0.7550 (p0) REVERT: C 267 ARG cc_start: 0.7694 (tpt170) cc_final: 0.7217 (mmm-85) REVERT: C 276 LEU cc_start: 0.6749 (OUTLIER) cc_final: 0.6484 (mp) REVERT: C 293 SER cc_start: 0.6495 (m) cc_final: 0.6186 (p) REVERT: C 294 ARG cc_start: 0.7941 (mmm-85) cc_final: 0.7605 (mmm160) REVERT: C 300 GLU cc_start: 0.8276 (mp0) cc_final: 0.8071 (mp0) REVERT: C 305 VAL cc_start: 0.6698 (OUTLIER) cc_final: 0.6403 (p) REVERT: C 331 ARG cc_start: 0.7428 (ttp-170) cc_final: 0.6837 (mtt-85) REVERT: C 337 ARG cc_start: 0.5957 (ttp-170) cc_final: 0.5736 (ttp80) REVERT: C 361 LYS cc_start: 0.6849 (ttpp) cc_final: 0.5842 (tppt) REVERT: C 365 ARG cc_start: 0.6682 (tpp80) cc_final: 0.6404 (mmm160) REVERT: C 381 GLU cc_start: 0.7026 (tt0) cc_final: 0.6617 (tp30) REVERT: C 390 MET cc_start: 0.5784 (tmm) cc_final: 0.5290 (tmm) REVERT: D 62 CYS cc_start: 0.8287 (t) cc_final: 0.7861 (m) REVERT: D 79 GLU cc_start: 0.8087 (mt-10) cc_final: 0.7190 (pm20) REVERT: D 85 ARG cc_start: 0.7467 (ttm170) cc_final: 0.7016 (ttt180) REVERT: D 111 LYS cc_start: 0.6988 (mmmt) cc_final: 0.6191 (mtmt) REVERT: D 120 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7461 (tm-30) REVERT: D 151 ARG cc_start: 0.6920 (OUTLIER) cc_final: 0.5416 (tmt90) REVERT: D 177 LYS cc_start: 0.6517 (mtmt) cc_final: 0.6210 (mtmm) REVERT: D 215 LYS cc_start: 0.7597 (tttt) cc_final: 0.7369 (tttt) REVERT: D 222 TYR cc_start: 0.6301 (t80) cc_final: 0.5984 (t80) REVERT: D 232 ASN cc_start: 0.7859 (m110) cc_final: 0.7653 (m110) REVERT: E 79 ASN cc_start: 0.7708 (m110) cc_final: 0.7432 (m-40) REVERT: E 89 ARG cc_start: 0.8257 (mmt90) cc_final: 0.7801 (mmm160) REVERT: E 109 LYS cc_start: 0.7615 (mttt) cc_final: 0.7172 (mttm) REVERT: F 13 MET cc_start: 0.5207 (mmm) cc_final: 0.4543 (tpp) REVERT: F 31 LYS cc_start: 0.6294 (mmmt) cc_final: 0.6060 (mttm) REVERT: F 41 GLU cc_start: 0.7206 (tt0) cc_final: 0.6682 (mm-30) REVERT: F 46 LYS cc_start: 0.6616 (tttt) cc_final: 0.6020 (tppt) REVERT: F 50 GLN cc_start: 0.7817 (tt0) cc_final: 0.7246 (mm-40) REVERT: F 56 MET cc_start: 0.7461 (mmm) cc_final: 0.7233 (mmm) REVERT: F 78 GLU cc_start: 0.7511 (tt0) cc_final: 0.7185 (mt-10) REVERT: F 88 GLU cc_start: 0.7750 (pt0) cc_final: 0.7118 (mp0) REVERT: F 90 GLU cc_start: 0.8168 (mt-10) cc_final: 0.7307 (mt-10) REVERT: F 103 ASN cc_start: 0.8346 (m-40) cc_final: 0.8122 (m110) REVERT: F 168 LYS cc_start: 0.7423 (mptt) cc_final: 0.6954 (ptpp) REVERT: F 189 LYS cc_start: 0.8224 (mttt) cc_final: 0.7801 (mmtm) REVERT: G 56 ARG cc_start: 0.7632 (mmt90) cc_final: 0.7025 (mtt180) REVERT: G 79 MET cc_start: 0.7423 (ttp) cc_final: 0.7038 (mmm) REVERT: G 97 LYS cc_start: 0.7241 (pttp) cc_final: 0.6962 (ttmt) REVERT: G 105 ARG cc_start: 0.7375 (ptm160) cc_final: 0.6971 (ttm-80) REVERT: G 109 LYS cc_start: 0.8417 (mmtp) cc_final: 0.8055 (mtmm) REVERT: G 113 GLU cc_start: 0.7915 (pm20) cc_final: 0.6982 (pt0) REVERT: G 117 GLU cc_start: 0.7609 (tt0) cc_final: 0.6808 (tm-30) REVERT: G 119 LYS cc_start: 0.7419 (ttmt) cc_final: 0.7133 (tptt) REVERT: G 120 GLN cc_start: 0.7678 (mt0) cc_final: 0.7077 (mm-40) REVERT: G 121 ARG cc_start: 0.7132 (ttt-90) cc_final: 0.6876 (ptm-80) REVERT: G 148 ASN cc_start: 0.7857 (t0) cc_final: 0.7591 (m110) REVERT: G 161 LEU cc_start: 0.6970 (OUTLIER) cc_final: 0.6572 (tp) REVERT: G 172 GLU cc_start: 0.8342 (mt-10) cc_final: 0.7814 (mp0) REVERT: G 175 CYS cc_start: 0.7150 (m) cc_final: 0.6724 (m) REVERT: G 219 GLN cc_start: 0.7556 (tt0) cc_final: 0.7148 (tp40) REVERT: G 238 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7340 (tp30) REVERT: G 260 GLU cc_start: 0.7712 (mt-10) cc_final: 0.6953 (mp0) REVERT: G 271 MET cc_start: 0.6103 (ttp) cc_final: 0.5883 (mmp) REVERT: H 38 PHE cc_start: 0.7954 (m-80) cc_final: 0.7465 (m-80) REVERT: H 44 ASP cc_start: 0.6775 (t70) cc_final: 0.6382 (t0) REVERT: H 49 LYS cc_start: 0.7218 (tptp) cc_final: 0.6969 (tppt) REVERT: H 90 LYS cc_start: 0.6978 (mttt) cc_final: 0.6567 (mttp) REVERT: H 91 MET cc_start: 0.7586 (mtp) cc_final: 0.7060 (mtp) REVERT: H 95 TYR cc_start: 0.7511 (p90) cc_final: 0.6703 (p90) REVERT: H 101 ASN cc_start: 0.6470 (t0) cc_final: 0.6208 (t0) REVERT: H 126 LYS cc_start: 0.6776 (tppt) cc_final: 0.6551 (tppt) REVERT: H 127 MET cc_start: 0.7091 (mmt) cc_final: 0.6545 (mmt) REVERT: H 182 GLU cc_start: 0.7492 (mm-30) cc_final: 0.6894 (pt0) REVERT: I 19 LYS cc_start: 0.7998 (ttpt) cc_final: 0.7483 (ttmt) REVERT: I 21 ARG cc_start: 0.7110 (ptt180) cc_final: 0.6572 (ptt-90) REVERT: I 76 MET cc_start: 0.7366 (mmm) cc_final: 0.7019 (mmm) REVERT: I 136 MET cc_start: 0.8299 (mtt) cc_final: 0.7726 (mtp) REVERT: I 141 ARG cc_start: 0.7175 (mtp180) cc_final: 0.6868 (mtm-85) REVERT: I 142 GLU cc_start: 0.8117 (tp30) cc_final: 0.7794 (tp30) REVERT: I 145 VAL cc_start: 0.6398 (t) cc_final: 0.6148 (t) REVERT: I 154 ARG cc_start: 0.7402 (mmt90) cc_final: 0.7116 (mtp85) REVERT: I 170 LYS cc_start: 0.7774 (mttt) cc_final: 0.7422 (mtmt) REVERT: I 175 LYS cc_start: 0.7577 (tttt) cc_final: 0.6967 (tptp) REVERT: I 177 THR cc_start: 0.7734 (m) cc_final: 0.7515 (p) REVERT: J 10 MET cc_start: 0.7296 (ttt) cc_final: 0.7066 (ttm) REVERT: J 14 ARG cc_start: 0.6686 (OUTLIER) cc_final: 0.6267 (ptt-90) REVERT: J 31 LEU cc_start: 0.5612 (OUTLIER) cc_final: 0.5067 (mt) REVERT: J 49 SER cc_start: 0.7059 (m) cc_final: 0.6679 (m) REVERT: J 50 LYS cc_start: 0.7391 (mttp) cc_final: 0.7111 (ttmm) REVERT: J 63 ASN cc_start: 0.7001 (t0) cc_final: 0.6526 (t0) REVERT: J 66 ILE cc_start: 0.6928 (tt) cc_final: 0.6675 (mm) REVERT: J 83 LYS cc_start: 0.6764 (ttpp) cc_final: 0.6134 (tmtt) REVERT: J 108 GLN cc_start: 0.6803 (mt0) cc_final: 0.6029 (mm-40) REVERT: J 113 LEU cc_start: 0.6364 (OUTLIER) cc_final: 0.5970 (tm) REVERT: J 126 MET cc_start: 0.5912 (ttm) cc_final: 0.5613 (ttp) REVERT: J 144 ARG cc_start: 0.7563 (ttt180) cc_final: 0.6629 (ttp-110) REVERT: J 146 ARG cc_start: 0.7571 (mtt180) cc_final: 0.7218 (ttm170) REVERT: J 152 SER cc_start: 0.8271 (t) cc_final: 0.7841 (p) REVERT: J 166 GLN cc_start: 0.8161 (tt0) cc_final: 0.7827 (mm110) REVERT: J 167 THR cc_start: 0.6193 (m) cc_final: 0.5912 (t) REVERT: K 4 LYS cc_start: 0.7293 (mptt) cc_final: 0.6931 (mppt) REVERT: K 6 ASN cc_start: 0.8389 (m110) cc_final: 0.7874 (m110) REVERT: K 19 ARG cc_start: 0.7704 (mmt180) cc_final: 0.7347 (ttp-170) REVERT: K 35 ARG cc_start: 0.6794 (ttm-80) cc_final: 0.6524 (mtp85) REVERT: K 36 LEU cc_start: 0.7517 (mt) cc_final: 0.6945 (mp) REVERT: K 39 GLN cc_start: 0.7529 (mt0) cc_final: 0.7249 (mt0) REVERT: K 52 LEU cc_start: 0.7380 (OUTLIER) cc_final: 0.6862 (pp) REVERT: K 67 LYS cc_start: 0.6695 (tptm) cc_final: 0.6374 (mmmm) REVERT: K 97 ASP cc_start: 0.8734 (t0) cc_final: 0.8409 (t0) REVERT: K 102 ASN cc_start: 0.8799 (m-40) cc_final: 0.8334 (m-40) REVERT: K 126 GLN cc_start: 0.8380 (pt0) cc_final: 0.8095 (pt0) REVERT: K 142 THR cc_start: 0.6309 (p) cc_final: 0.6023 (p) REVERT: K 152 HIS cc_start: 0.6566 (p-80) cc_final: 0.6299 (p-80) REVERT: K 180 PHE cc_start: 0.5859 (OUTLIER) cc_final: 0.4746 (p90) REVERT: L 17 GLN cc_start: 0.7213 (mt0) cc_final: 0.6775 (mt0) REVERT: L 52 MET cc_start: 0.7541 (ttm) cc_final: 0.7211 (ttp) REVERT: L 65 LYS cc_start: 0.8537 (pttp) cc_final: 0.8263 (ptpp) REVERT: L 102 GLN cc_start: 0.7403 (mt0) cc_final: 0.7064 (mt0) REVERT: L 108 ASP cc_start: 0.6688 (t70) cc_final: 0.6457 (t0) REVERT: L 126 GLN cc_start: 0.6953 (mt0) cc_final: 0.6635 (tp40) REVERT: M 5 LYS cc_start: 0.7245 (tptm) cc_final: 0.6741 (tppp) REVERT: M 12 LYS cc_start: 0.7904 (mtmt) cc_final: 0.7519 (mttm) REVERT: M 23 LEU cc_start: 0.7251 (OUTLIER) cc_final: 0.6854 (mp) REVERT: M 37 HIS cc_start: 0.7612 (OUTLIER) cc_final: 0.6825 (p90) REVERT: M 85 LYS cc_start: 0.8159 (ttpp) cc_final: 0.7837 (tttp) REVERT: M 132 GLU cc_start: 0.8642 (mt-10) cc_final: 0.8201 (mt-10) REVERT: M 195 LYS cc_start: 0.7217 (tttt) cc_final: 0.6899 (ttpp) REVERT: N 70 LYS cc_start: 0.7708 (mtpp) cc_final: 0.7241 (mmtm) REVERT: N 92 GLU cc_start: 0.7555 (mt-10) cc_final: 0.6777 (mt-10) REVERT: N 98 GLN cc_start: 0.7122 (tt0) cc_final: 0.6903 (mm-40) REVERT: N 106 ASP cc_start: 0.7926 (m-30) cc_final: 0.7566 (m-30) REVERT: N 119 LYS cc_start: 0.7428 (mttt) cc_final: 0.7133 (mtpp) REVERT: N 122 ARG cc_start: 0.7485 (mmt90) cc_final: 0.6683 (tpt90) REVERT: N 125 ARG cc_start: 0.8182 (mtp-110) cc_final: 0.7853 (mtm110) REVERT: N 154 LEU cc_start: 0.7774 (mt) cc_final: 0.7452 (mp) REVERT: N 184 MET cc_start: 0.7401 (mmt) cc_final: 0.7170 (mmm) REVERT: N 196 LYS cc_start: 0.7132 (tttp) cc_final: 0.6775 (ttpt) REVERT: N 210 GLN cc_start: 0.7269 (mm110) cc_final: 0.7000 (mm110) REVERT: N 239 GLU cc_start: 0.8009 (tt0) cc_final: 0.7743 (tm-30) REVERT: N 240 ARG cc_start: 0.7851 (OUTLIER) cc_final: 0.7506 (tmm160) REVERT: N 244 GLN cc_start: 0.6677 (mt0) cc_final: 0.6450 (tm-30) REVERT: N 265 GLN cc_start: 0.7660 (mt0) cc_final: 0.7417 (mt0) REVERT: O 38 LYS cc_start: 0.6780 (mttt) cc_final: 0.6546 (mttm) REVERT: O 52 LYS cc_start: 0.7535 (tptt) cc_final: 0.7190 (ttpp) REVERT: O 61 LYS cc_start: 0.7999 (mttt) cc_final: 0.7748 (mttp) REVERT: O 63 CYS cc_start: 0.8131 (OUTLIER) cc_final: 0.7586 (p) REVERT: O 83 LYS cc_start: 0.7730 (mmmt) cc_final: 0.7460 (mttp) REVERT: O 102 ARG cc_start: 0.7666 (ttt90) cc_final: 0.7373 (mtp-110) REVERT: O 105 GLU cc_start: 0.7394 (mt-10) cc_final: 0.7101 (mm-30) REVERT: O 110 MET cc_start: 0.7857 (mmm) cc_final: 0.6893 (mtp) REVERT: O 118 LEU cc_start: 0.8701 (mt) cc_final: 0.8396 (mt) REVERT: O 127 ARG cc_start: 0.7544 (mtt-85) cc_final: 0.7261 (mtp180) REVERT: O 134 ARG cc_start: 0.8210 (mtt180) cc_final: 0.7988 (mtp85) REVERT: O 141 ARG cc_start: 0.7077 (mtt180) cc_final: 0.6343 (mtm110) REVERT: O 146 MET cc_start: 0.7786 (OUTLIER) cc_final: 0.7148 (mmm) REVERT: O 157 ARG cc_start: 0.6651 (ptt90) cc_final: 0.5952 (ptm-80) REVERT: O 158 GLU cc_start: 0.6028 (mt-10) cc_final: 0.5134 (mt-10) REVERT: P 8 ASN cc_start: 0.7622 (OUTLIER) cc_final: 0.7323 (p0) REVERT: P 43 ARG cc_start: 0.7175 (mtt180) cc_final: 0.6848 (mtm180) REVERT: P 50 LYS cc_start: 0.6923 (mmtp) cc_final: 0.6601 (mtpp) REVERT: P 65 SER cc_start: 0.7822 (t) cc_final: 0.7609 (p) REVERT: P 67 LEU cc_start: 0.8068 (tp) cc_final: 0.7713 (mt) REVERT: P 76 ASP cc_start: 0.8360 (m-30) cc_final: 0.8022 (m-30) REVERT: P 84 SER cc_start: 0.7400 (p) cc_final: 0.7099 (p) REVERT: P 103 ARG cc_start: 0.8268 (ttp80) cc_final: 0.7980 (ttp80) REVERT: P 118 GLU cc_start: 0.8236 (tp30) cc_final: 0.7829 (tp30) REVERT: P 134 LYS cc_start: 0.7498 (mttt) cc_final: 0.7263 (mptt) REVERT: Q 70 ARG cc_start: 0.7203 (mtp180) cc_final: 0.6957 (mtt90) REVERT: Q 112 LYS cc_start: 0.7853 (mmtp) cc_final: 0.7653 (mmmm) REVERT: Q 114 ILE cc_start: 0.7771 (mt) cc_final: 0.7408 (tt) REVERT: Q 174 MET cc_start: 0.6038 (mtp) cc_final: 0.5684 (mtp) REVERT: R 8 GLN cc_start: 0.7267 (tt0) cc_final: 0.6435 (pm20) REVERT: R 12 SER cc_start: 0.7345 (m) cc_final: 0.6886 (t) REVERT: R 20 LYS cc_start: 0.6849 (mttt) cc_final: 0.6527 (mttm) REVERT: R 40 ASN cc_start: 0.8012 (m-40) cc_final: 0.7754 (m-40) REVERT: R 41 LYS cc_start: 0.7806 (ttpt) cc_final: 0.7403 (mttm) REVERT: R 60 LYS cc_start: 0.6714 (tttt) cc_final: 0.6168 (ttmt) REVERT: R 64 GLU cc_start: 0.7288 (mt-10) cc_final: 0.7043 (mt-10) REVERT: R 73 GLU cc_start: 0.7580 (pm20) cc_final: 0.7339 (pm20) REVERT: R 90 SER cc_start: 0.8327 (m) cc_final: 0.7761 (p) REVERT: R 103 ASP cc_start: 0.7781 (OUTLIER) cc_final: 0.7551 (t70) REVERT: R 112 GLN cc_start: 0.7995 (tt0) cc_final: 0.7741 (tt0) REVERT: R 146 MET cc_start: 0.7180 (mmm) cc_final: 0.6740 (mtp) REVERT: R 149 LEU cc_start: 0.7261 (OUTLIER) cc_final: 0.6931 (mp) REVERT: R 152 SER cc_start: 0.8545 (t) cc_final: 0.8167 (p) REVERT: S 29 ARG cc_start: 0.7950 (ttp80) cc_final: 0.7532 (ptm160) REVERT: S 33 ILE cc_start: 0.7231 (pt) cc_final: 0.6726 (mt) REVERT: S 89 ILE cc_start: 0.7450 (tt) cc_final: 0.7118 (pt) REVERT: S 111 GLU cc_start: 0.7464 (mt-10) cc_final: 0.7128 (mt-10) REVERT: S 117 HIS cc_start: 0.6415 (OUTLIER) cc_final: 0.6060 (t-90) REVERT: S 127 LYS cc_start: 0.7277 (ttpp) cc_final: 0.6465 (mmtt) REVERT: S 136 LYS cc_start: 0.7931 (mttt) cc_final: 0.7459 (mtpt) REVERT: S 140 PHE cc_start: 0.7532 (OUTLIER) cc_final: 0.7066 (t80) REVERT: T 29 LYS cc_start: 0.6335 (tttm) cc_final: 0.5654 (mmtt) REVERT: U 34 LYS cc_start: 0.8041 (mmtp) cc_final: 0.7592 (mmtt) REVERT: U 56 LEU cc_start: 0.8362 (tp) cc_final: 0.8104 (tp) REVERT: U 66 LYS cc_start: 0.7948 (ptpt) cc_final: 0.7272 (ptpp) REVERT: U 74 LYS cc_start: 0.7279 (mttm) cc_final: 0.6807 (mmmt) REVERT: U 77 MET cc_start: 0.7619 (OUTLIER) cc_final: 0.7373 (mtm) REVERT: U 93 TYR cc_start: 0.8176 (p90) cc_final: 0.7556 (p90) REVERT: U 130 LYS cc_start: 0.7446 (ttmm) cc_final: 0.7203 (ttpt) REVERT: V 19 ARG cc_start: 0.7587 (mtm180) cc_final: 0.7108 (mmp80) REVERT: V 50 LYS cc_start: 0.7933 (mttt) cc_final: 0.7698 (mtmm) REVERT: V 52 LYS cc_start: 0.7813 (mttt) cc_final: 0.7219 (mtpp) REVERT: V 55 LYS cc_start: 0.7358 (mttt) cc_final: 0.6984 (mtmm) REVERT: W 72 THR cc_start: 0.5721 (OUTLIER) cc_final: 0.5327 (p) REVERT: W 97 MET cc_start: 0.7677 (tpp) cc_final: 0.7263 (tpp) REVERT: W 113 ARG cc_start: 0.7879 (mmm160) cc_final: 0.7538 (tpp-160) REVERT: W 120 LYS cc_start: 0.7075 (tttt) cc_final: 0.6788 (tttm) REVERT: W 132 GLN cc_start: 0.8259 (tt0) cc_final: 0.7967 (tt0) REVERT: W 133 ARG cc_start: 0.7577 (ttt180) cc_final: 0.7137 (ttt-90) REVERT: X 6 GLN cc_start: 0.7298 (OUTLIER) cc_final: 0.6972 (pm20) REVERT: X 14 SER cc_start: 0.8278 (t) cc_final: 0.7987 (m) REVERT: X 24 SER cc_start: 0.8391 (t) cc_final: 0.7942 (p) REVERT: X 51 LYS cc_start: 0.7189 (ttpt) cc_final: 0.6691 (ttmm) REVERT: X 66 GLU cc_start: 0.8025 (pt0) cc_final: 0.7295 (pp20) REVERT: X 68 LYS cc_start: 0.7520 (ttmm) cc_final: 0.7012 (tttm) REVERT: X 71 LYS cc_start: 0.7856 (tttt) cc_final: 0.7486 (mtpp) REVERT: X 107 LYS cc_start: 0.6981 (pttp) cc_final: 0.6630 (ptpp) REVERT: X 115 LYS cc_start: 0.7522 (tttt) cc_final: 0.7281 (tttp) REVERT: Y 33 LYS cc_start: 0.7594 (tmtt) cc_final: 0.7366 (tmtt) REVERT: Y 56 MET cc_start: 0.7162 (mtp) cc_final: 0.6908 (mtp) REVERT: Y 74 ILE cc_start: 0.7484 (OUTLIER) cc_final: 0.7221 (mt) REVERT: Y 80 MET cc_start: 0.7534 (OUTLIER) cc_final: 0.7152 (tpt) REVERT: Y 82 THR cc_start: 0.8197 (m) cc_final: 0.7702 (p) REVERT: Y 106 ASP cc_start: 0.6583 (m-30) cc_final: 0.6277 (m-30) REVERT: Y 135 LYS cc_start: 0.7687 (mmmm) cc_final: 0.7457 (mptt) REVERT: Y 144 LEU cc_start: 0.7200 (tm) cc_final: 0.6621 (tm) REVERT: Z 11 ARG cc_start: 0.7847 (OUTLIER) cc_final: 0.7225 (mmm160) REVERT: Z 26 ARG cc_start: 0.8524 (OUTLIER) cc_final: 0.7806 (mmt90) REVERT: Z 88 GLU cc_start: 0.7792 (mm-30) cc_final: 0.7523 (pp20) REVERT: Z 95 ASP cc_start: 0.5679 (OUTLIER) cc_final: 0.4805 (p0) REVERT: Z 118 LYS cc_start: 0.8110 (mtpp) cc_final: 0.7587 (mmtt) REVERT: Z 124 LYS cc_start: 0.7610 (mttt) cc_final: 0.7033 (mtmt) REVERT: a 18 ARG cc_start: 0.8144 (tpp-160) cc_final: 0.7507 (ttm170) REVERT: b 18 GLN cc_start: 0.7601 (pt0) cc_final: 0.7400 (tm-30) REVERT: b 31 LYS cc_start: 0.8417 (ttmt) cc_final: 0.8062 (mtmt) REVERT: b 32 THR cc_start: 0.7990 (m) cc_final: 0.7646 (p) REVERT: b 41 LYS cc_start: 0.6918 (mttt) cc_final: 0.6630 (mttm) REVERT: b 89 ARG cc_start: 0.7916 (ptt-90) cc_final: 0.7418 (ptt90) REVERT: c 86 ARG cc_start: 0.6824 (mtt90) cc_final: 0.6436 (mtm180) REVERT: d 54 MET cc_start: 0.8610 (mtp) cc_final: 0.8331 (mtm) REVERT: d 82 LYS cc_start: 0.7069 (mtpp) cc_final: 0.6781 (mmpt) REVERT: d 113 ARG cc_start: 0.6942 (ttt90) cc_final: 0.6724 (ttm110) REVERT: e 35 LEU cc_start: 0.7881 (OUTLIER) cc_final: 0.7644 (mt) REVERT: e 38 GLU cc_start: 0.7713 (pt0) cc_final: 0.7353 (pt0) REVERT: e 69 TYR cc_start: 0.7824 (m-80) cc_final: 0.7123 (m-80) REVERT: e 97 SER cc_start: 0.8261 (t) cc_final: 0.7870 (p) REVERT: f 29 LYS cc_start: 0.7602 (tttt) cc_final: 0.7057 (ttpt) REVERT: f 62 LEU cc_start: 0.7391 (mt) cc_final: 0.7033 (mt) REVERT: g 5 ARG cc_start: 0.7706 (mtt90) cc_final: 0.7494 (mtt90) REVERT: g 16 GLU cc_start: 0.6978 (mt-10) cc_final: 0.6715 (mt-10) REVERT: g 28 LEU cc_start: 0.7909 (tp) cc_final: 0.7631 (tp) REVERT: g 43 LYS cc_start: 0.7039 (ttpt) cc_final: 0.6814 (ttpp) REVERT: g 68 GLU cc_start: 0.5933 (mt-10) cc_final: 0.5700 (tt0) REVERT: g 86 LYS cc_start: 0.6965 (ttmt) cc_final: 0.6682 (tttm) REVERT: g 87 LYS cc_start: 0.6717 (mttt) cc_final: 0.6495 (mttp) REVERT: g 107 LYS cc_start: 0.7183 (mttt) cc_final: 0.6944 (mmmt) REVERT: g 110 ARG cc_start: 0.7004 (mtp85) cc_final: 0.6737 (mtp85) REVERT: h 34 MET cc_start: 0.7337 (mtt) cc_final: 0.7026 (mtm) REVERT: h 59 LYS cc_start: 0.7937 (mttt) cc_final: 0.7654 (ttmm) REVERT: h 68 ARG cc_start: 0.7325 (tpp-160) cc_final: 0.6982 (mmp80) REVERT: i 17 LYS cc_start: 0.8259 (mttt) cc_final: 0.7927 (mttm) REVERT: i 32 THR cc_start: 0.8501 (m) cc_final: 0.8088 (p) REVERT: i 67 CYS cc_start: 0.8842 (OUTLIER) cc_final: 0.8487 (t) REVERT: i 72 ASP cc_start: 0.7822 (t0) cc_final: 0.7546 (t0) REVERT: i 88 THR cc_start: 0.7386 (p) cc_final: 0.7065 (t) REVERT: j 17 ARG cc_start: 0.7188 (ttp80) cc_final: 0.6899 (ttp-170) REVERT: k 16 LYS cc_start: 0.8128 (mtpp) cc_final: 0.7832 (mtpt) REVERT: k 17 GLN cc_start: 0.6983 (OUTLIER) cc_final: 0.6347 (tp40) REVERT: k 35 ILE cc_start: 0.8269 (mt) cc_final: 0.7966 (tt) REVERT: k 36 ARG cc_start: 0.7131 (OUTLIER) cc_final: 0.6579 (ptp-170) REVERT: l 84 LEU cc_start: 0.7007 (mm) cc_final: 0.6783 (pp) REVERT: l 88 LYS cc_start: 0.7311 (ttpt) cc_final: 0.7004 (ptmt) REVERT: l 112 LYS cc_start: 0.6577 (mmtm) cc_final: 0.6255 (mmtm) REVERT: n 16 LYS cc_start: 0.8227 (mttt) cc_final: 0.7876 (mtpp) REVERT: n 24 LYS cc_start: 0.7170 (mttt) cc_final: 0.6619 (mttp) REVERT: n 32 LYS cc_start: 0.7528 (mttt) cc_final: 0.7227 (mtmm) REVERT: n 61 LYS cc_start: 0.7366 (mtmm) cc_final: 0.7050 (mtpp) REVERT: n 89 LYS cc_start: 0.7108 (mttt) cc_final: 0.6881 (mttm) REVERT: o 6 LYS cc_start: 0.8243 (tttm) cc_final: 0.7844 (ttpt) REVERT: o 7 LYS cc_start: 0.6962 (ptpt) cc_final: 0.6413 (ptpp) REVERT: o 56 LYS cc_start: 0.7663 (tttt) cc_final: 0.7447 (tttp) REVERT: p 19 ARG cc_start: 0.6681 (mtt-85) cc_final: 0.6418 (mmt-90) REVERT: p 29 GLU cc_start: 0.7663 (pm20) cc_final: 0.7294 (pm20) REVERT: p 30 ARG cc_start: 0.7961 (mtp180) cc_final: 0.7592 (mtm110) REVERT: p 31 MET cc_start: 0.7478 (mmm) cc_final: 0.6905 (mmp) REVERT: p 40 LYS cc_start: 0.7122 (mttt) cc_final: 0.6892 (mmtm) REVERT: p 48 GLN cc_start: 0.7812 (mt0) cc_final: 0.7238 (tp40) REVERT: p 61 CYS cc_start: 0.8818 (p) cc_final: 0.8559 (p) REVERT: p 67 VAL cc_start: 0.8004 (t) cc_final: 0.7334 (m) REVERT: p 72 ARG cc_start: 0.6333 (mmt90) cc_final: 0.5695 (mmt90) REVERT: p 75 ARG cc_start: 0.6986 (mtp-110) cc_final: 0.6719 (mtm110) REVERT: p 84 ARG cc_start: 0.7421 (mtt180) cc_final: 0.6798 (mmm160) REVERT: p 87 LYS cc_start: 0.5878 (ttpp) cc_final: 0.5617 (mtpp) REVERT: p 109 LYS cc_start: 0.7782 (ptmt) cc_final: 0.7420 (tptt) outliers start: 309 outliers final: 178 residues processed: 1761 average time/residue: 1.2849 time to fit residues: 3698.8533 Evaluate side-chains 1610 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 216 poor density : 1394 time to evaluate : 5.725 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 41 ILE Chi-restraints excluded: chain A residue 97 THR Chi-restraints excluded: chain A residue 193 ARG Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 61 ASP Chi-restraints excluded: chain B residue 76 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 168 THR Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 209 THR Chi-restraints excluded: chain B residue 217 ILE Chi-restraints excluded: chain B residue 234 VAL Chi-restraints excluded: chain B residue 243 ARG Chi-restraints excluded: chain B residue 323 LEU Chi-restraints excluded: chain B residue 336 THR Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 96 CYS Chi-restraints excluded: chain C residue 107 THR Chi-restraints excluded: chain C residue 120 LYS Chi-restraints excluded: chain C residue 202 THR Chi-restraints excluded: chain C residue 259 LYS Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 305 VAL Chi-restraints excluded: chain C residue 347 GLN Chi-restraints excluded: chain D residue 68 THR Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 92 LEU Chi-restraints excluded: chain D residue 144 LEU Chi-restraints excluded: chain D residue 149 ILE Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain D residue 196 GLU Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 45 VAL Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain F residue 111 MET Chi-restraints excluded: chain F residue 160 LYS Chi-restraints excluded: chain F residue 184 SER Chi-restraints excluded: chain F residue 246 ARG Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 67 LYS Chi-restraints excluded: chain G residue 70 LEU Chi-restraints excluded: chain G residue 115 ARG Chi-restraints excluded: chain G residue 161 LEU Chi-restraints excluded: chain G residue 189 CYS Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 35 THR Chi-restraints excluded: chain H residue 40 HIS Chi-restraints excluded: chain H residue 43 VAL Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 184 SER Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 54 SER Chi-restraints excluded: chain I residue 63 GLU Chi-restraints excluded: chain I residue 96 VAL Chi-restraints excluded: chain I residue 102 MET Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 178 LYS Chi-restraints excluded: chain I residue 206 LEU Chi-restraints excluded: chain J residue 14 ARG Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 113 LEU Chi-restraints excluded: chain J residue 115 ILE Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain K residue 23 THR Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 66 LEU Chi-restraints excluded: chain K residue 68 VAL Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 155 ILE Chi-restraints excluded: chain K residue 168 CYS Chi-restraints excluded: chain K residue 174 THR Chi-restraints excluded: chain K residue 180 PHE Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain L residue 4 PHE Chi-restraints excluded: chain L residue 21 ASP Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 54 VAL Chi-restraints excluded: chain L residue 75 LEU Chi-restraints excluded: chain L residue 84 VAL Chi-restraints excluded: chain L residue 128 LYS Chi-restraints excluded: chain M residue 10 LEU Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 23 LEU Chi-restraints excluded: chain M residue 37 HIS Chi-restraints excluded: chain M residue 39 CYS Chi-restraints excluded: chain M residue 60 VAL Chi-restraints excluded: chain M residue 75 VAL Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 161 GLU Chi-restraints excluded: chain M residue 185 LEU Chi-restraints excluded: chain M residue 188 SER Chi-restraints excluded: chain N residue 172 GLU Chi-restraints excluded: chain N residue 176 THR Chi-restraints excluded: chain N residue 188 SER Chi-restraints excluded: chain N residue 228 THR Chi-restraints excluded: chain N residue 240 ARG Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 63 CYS Chi-restraints excluded: chain O residue 113 LEU Chi-restraints excluded: chain O residue 125 VAL Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain P residue 8 ASN Chi-restraints excluded: chain P residue 29 LEU Chi-restraints excluded: chain Q residue 49 ILE Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 46 SER Chi-restraints excluded: chain R residue 62 THR Chi-restraints excluded: chain R residue 65 ILE Chi-restraints excluded: chain R residue 101 VAL Chi-restraints excluded: chain R residue 103 ASP Chi-restraints excluded: chain R residue 149 LEU Chi-restraints excluded: chain R residue 165 THR Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 172 VAL Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 35 LYS Chi-restraints excluded: chain S residue 77 ASN Chi-restraints excluded: chain S residue 85 ILE Chi-restraints excluded: chain S residue 117 HIS Chi-restraints excluded: chain S residue 140 PHE Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 43 ILE Chi-restraints excluded: chain T residue 62 CYS Chi-restraints excluded: chain T residue 87 SER Chi-restraints excluded: chain T residue 95 THR Chi-restraints excluded: chain T residue 106 ASP Chi-restraints excluded: chain U residue 77 MET Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain V residue 39 ILE Chi-restraints excluded: chain W residue 63 VAL Chi-restraints excluded: chain W residue 72 THR Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 111 ASP Chi-restraints excluded: chain W residue 129 VAL Chi-restraints excluded: chain X residue 6 GLN Chi-restraints excluded: chain X residue 23 SER Chi-restraints excluded: chain X residue 55 VAL Chi-restraints excluded: chain X residue 104 VAL Chi-restraints excluded: chain X residue 105 ILE Chi-restraints excluded: chain Y residue 74 ILE Chi-restraints excluded: chain Y residue 80 MET Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 98 GLU Chi-restraints excluded: chain Z residue 11 ARG Chi-restraints excluded: chain Z residue 26 ARG Chi-restraints excluded: chain Z residue 59 ARG Chi-restraints excluded: chain Z residue 73 VAL Chi-restraints excluded: chain Z residue 75 VAL Chi-restraints excluded: chain Z residue 95 ASP Chi-restraints excluded: chain Z residue 116 LEU Chi-restraints excluded: chain Z residue 129 SER Chi-restraints excluded: chain Z residue 133 GLU Chi-restraints excluded: chain a residue 8 THR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain c residue 43 GLU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 56 ASN Chi-restraints excluded: chain d residue 77 LEU Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 37 LEU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain f residue 5 LEU Chi-restraints excluded: chain f residue 47 CYS Chi-restraints excluded: chain f residue 54 ILE Chi-restraints excluded: chain f residue 71 THR Chi-restraints excluded: chain f residue 79 SER Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 47 VAL Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 59 THR Chi-restraints excluded: chain g residue 81 ASN Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 104 THR Chi-restraints excluded: chain h residue 30 LEU Chi-restraints excluded: chain h residue 41 ILE Chi-restraints excluded: chain h residue 79 THR Chi-restraints excluded: chain i residue 67 CYS Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 55 THR Chi-restraints excluded: chain k residue 3 SER Chi-restraints excluded: chain k residue 13 LEU Chi-restraints excluded: chain k residue 17 GLN Chi-restraints excluded: chain k residue 31 THR Chi-restraints excluded: chain k residue 36 ARG Chi-restraints excluded: chain n residue 26 SER Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain o residue 29 ILE Chi-restraints excluded: chain o residue 38 SER Chi-restraints excluded: chain o residue 52 VAL Chi-restraints excluded: chain o residue 73 THR Chi-restraints excluded: chain p residue 26 LEU Chi-restraints excluded: chain p residue 66 THR Chi-restraints excluded: chain p residue 83 VAL Chi-restraints excluded: chain p residue 97 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 935 random chunks: chunk 471 optimal weight: 8.9990 chunk 263 optimal weight: 8.9990 chunk 706 optimal weight: 7.9990 chunk 578 optimal weight: 0.7980 chunk 234 optimal weight: 7.9990 chunk 850 optimal weight: 5.9990 chunk 918 optimal weight: 4.9990 chunk 757 optimal weight: 0.7980 chunk 843 optimal weight: 6.9990 chunk 289 optimal weight: 9.9990 chunk 682 optimal weight: 0.5980 overall best weight: 2.6384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 55 HIS ** B 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 317 ASN E 88 GLN E 155 GLN E 174 GLN E 185 ASN F 130 ASN G 54 GLN ** H 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 133 GLN J 110 HIS ** J 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 141 HIS J 153 HIS K 109 ASN K 146 GLN L 62 GLN L 89 ASN L 90 GLN M 37 HIS N 162 GLN O 34 GLN O 103 ASN ** O 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 159 GLN ** P 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 77 HIS R 127 ASN R 140 GLN U 83 GLN a 42 ASN d 56 ASN d 100 HIS d 116 GLN ** f 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 60 HIS g 65 GLN ** g 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 112 GLN j 65 GLN l 87 GLN n 53 GLN o 32 GLN p 59 ASN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7478 moved from start: 0.2836 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.101 130701 Z= 0.256 Angle : 0.635 14.725 192312 Z= 0.329 Chirality : 0.039 0.310 24116 Planarity : 0.005 0.060 11934 Dihedral : 23.148 179.553 59014 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 7.03 Ramachandran Plot: Outliers : 0.60 % Allowed : 5.53 % Favored : 93.88 % Rotamer: Outliers : 6.37 % Allowed : 17.25 % Favored : 76.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.14 % 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: -1.75 (0.10), residues: 6041 helix: -0.16 (0.11), residues: 1972 sheet: -1.82 (0.15), residues: 883 loop : -1.60 (0.10), residues: 3186 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP M 121 HIS 0.016 0.001 HIS M 37 PHE 0.022 0.002 PHE J 128 TYR 0.023 0.002 TYR M 172 ARG 0.008 0.001 ARG G 240 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1804 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 1465 time to evaluate : 5.746 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: A 28 LYS cc_start: 0.6998 (mttm) cc_final: 0.6547 (mmtm) REVERT: A 38 ARG cc_start: 0.7231 (mmt-90) cc_final: 0.6819 (mmm160) REVERT: A 46 LYS cc_start: 0.7814 (mmtp) cc_final: 0.7344 (mmtt) REVERT: A 70 LYS cc_start: 0.7529 (pttt) cc_final: 0.7303 (ptpt) REVERT: A 76 MET cc_start: 0.8144 (mtm) cc_final: 0.7632 (mtm) REVERT: A 82 MET cc_start: 0.7966 (ttm) cc_final: 0.7124 (mtp) REVERT: A 93 ASN cc_start: 0.8271 (m-40) cc_final: 0.8001 (m-40) REVERT: A 133 TYR cc_start: 0.8399 (p90) cc_final: 0.7595 (p90) REVERT: A 155 ARG cc_start: 0.8089 (mtt-85) cc_final: 0.7860 (mtt180) REVERT: A 208 GLU cc_start: 0.8075 (mt-10) cc_final: 0.7586 (mp0) REVERT: A 223 SER cc_start: 0.8389 (m) cc_final: 0.7701 (p) REVERT: A 247 ARG cc_start: 0.6142 (mtt90) cc_final: 0.5780 (ptp-110) REVERT: B 7 GLU cc_start: 0.4930 (OUTLIER) cc_final: 0.3560 (mm-30) REVERT: B 24 ARG cc_start: 0.7980 (ptp-110) cc_final: 0.7421 (ptp-110) REVERT: B 39 LYS cc_start: 0.7630 (mmtt) cc_final: 0.7297 (mmtm) REVERT: B 53 MET cc_start: 0.7501 (ptm) cc_final: 0.6997 (ptp) REVERT: B 59 GLU cc_start: 0.7803 (tt0) cc_final: 0.6759 (tp30) REVERT: B 60 LEU cc_start: 0.8533 (OUTLIER) cc_final: 0.7760 (tp) REVERT: B 71 GLU cc_start: 0.7124 (mp0) cc_final: 0.6126 (mp0) REVERT: B 109 HIS cc_start: 0.7790 (m-70) cc_final: 0.7293 (t70) REVERT: B 121 ASN cc_start: 0.8433 (m-40) cc_final: 0.8086 (m-40) REVERT: B 144 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7349 (pm20) REVERT: B 173 LYS cc_start: 0.7592 (mptt) cc_final: 0.7075 (mtmt) REVERT: B 196 LYS cc_start: 0.7877 (mttt) cc_final: 0.7556 (ttmm) REVERT: B 210 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7239 (mp0) REVERT: B 214 ILE cc_start: 0.7617 (OUTLIER) cc_final: 0.7361 (mm) REVERT: B 243 ARG cc_start: 0.7251 (OUTLIER) cc_final: 0.6964 (mtt-85) REVERT: B 247 LYS cc_start: 0.8318 (pttt) cc_final: 0.7966 (pttp) REVERT: B 276 GLU cc_start: 0.6666 (mt-10) cc_final: 0.6330 (mt-10) REVERT: B 277 MET cc_start: 0.7413 (ptp) cc_final: 0.7071 (mtp) REVERT: B 374 GLU cc_start: 0.7877 (tt0) cc_final: 0.7613 (tm-30) REVERT: C 12 LYS cc_start: 0.7056 (mmtt) cc_final: 0.6487 (mtpt) REVERT: C 48 ARG cc_start: 0.8307 (ttt90) cc_final: 0.8072 (ttm-80) REVERT: C 52 TYR cc_start: 0.8603 (p90) cc_final: 0.8390 (p90) REVERT: C 65 GLU cc_start: 0.7410 (mt-10) cc_final: 0.7114 (tt0) REVERT: C 71 ARG cc_start: 0.7851 (mtp85) cc_final: 0.7124 (mtm180) REVERT: C 120 LYS cc_start: 0.7542 (OUTLIER) cc_final: 0.6519 (mtmt) REVERT: C 138 MET cc_start: 0.7695 (ttt) cc_final: 0.7371 (mmm) REVERT: C 157 LYS cc_start: 0.7584 (mttt) cc_final: 0.7167 (mmtm) REVERT: C 166 GLU cc_start: 0.6682 (mt-10) cc_final: 0.6403 (mm-30) REVERT: C 172 GLU cc_start: 0.7734 (tt0) cc_final: 0.7510 (mm-30) REVERT: C 181 GLU cc_start: 0.7109 (tp30) cc_final: 0.6519 (tm-30) REVERT: C 184 ARG cc_start: 0.7709 (mtp-110) cc_final: 0.7030 (mtt180) REVERT: C 214 GLU cc_start: 0.7416 (pt0) cc_final: 0.7017 (pm20) REVERT: C 237 ASN cc_start: 0.8066 (p0) cc_final: 0.7552 (p0) REVERT: C 267 ARG cc_start: 0.7758 (tpt170) cc_final: 0.7296 (mmm-85) REVERT: C 293 SER cc_start: 0.6372 (m) cc_final: 0.6037 (p) REVERT: C 294 ARG cc_start: 0.7944 (mmm-85) cc_final: 0.7653 (mmm160) REVERT: C 331 ARG cc_start: 0.7334 (ttp-170) cc_final: 0.7004 (ttp-170) REVERT: C 337 ARG cc_start: 0.5923 (ttp-170) cc_final: 0.5685 (ttp80) REVERT: C 344 ARG cc_start: 0.5521 (mtp85) cc_final: 0.5060 (mtp85) REVERT: C 361 LYS cc_start: 0.6875 (ttpp) cc_final: 0.5918 (tppt) REVERT: C 381 GLU cc_start: 0.7020 (tt0) cc_final: 0.6627 (tp30) REVERT: D 79 GLU cc_start: 0.8057 (mt-10) cc_final: 0.7511 (mt-10) REVERT: D 82 GLU cc_start: 0.7518 (mt-10) cc_final: 0.7082 (mt-10) REVERT: D 85 ARG cc_start: 0.7520 (ttm170) cc_final: 0.7123 (ttt-90) REVERT: D 119 PHE cc_start: 0.6787 (m-10) cc_final: 0.6373 (m-10) REVERT: D 120 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7452 (tm-30) REVERT: D 139 ARG cc_start: 0.6194 (OUTLIER) cc_final: 0.5961 (mtm180) REVERT: D 151 ARG cc_start: 0.6913 (OUTLIER) cc_final: 0.6191 (ttt-90) REVERT: D 176 ILE cc_start: 0.7352 (pt) cc_final: 0.7107 (tt) REVERT: D 177 LYS cc_start: 0.6536 (mtmt) cc_final: 0.6266 (mtmm) REVERT: D 232 ASN cc_start: 0.7819 (m110) cc_final: 0.7566 (m110) REVERT: E 79 ASN cc_start: 0.7590 (m110) cc_final: 0.7366 (m-40) REVERT: E 89 ARG cc_start: 0.8195 (mmt90) cc_final: 0.7903 (mmm-85) REVERT: E 109 LYS cc_start: 0.7619 (mttt) cc_final: 0.7111 (mmtt) REVERT: F 13 MET cc_start: 0.5012 (mmm) cc_final: 0.4408 (tpp) REVERT: F 41 GLU cc_start: 0.7225 (tt0) cc_final: 0.6779 (mm-30) REVERT: F 46 LYS cc_start: 0.6679 (tttt) cc_final: 0.5959 (tppt) REVERT: F 50 GLN cc_start: 0.7880 (tt0) cc_final: 0.7304 (mm-40) REVERT: F 74 LYS cc_start: 0.6760 (mmmt) cc_final: 0.6527 (mtpp) REVERT: F 75 LEU cc_start: 0.7546 (mt) cc_final: 0.7339 (tp) REVERT: F 78 GLU cc_start: 0.7616 (tt0) cc_final: 0.7286 (mt-10) REVERT: F 88 GLU cc_start: 0.7800 (pt0) cc_final: 0.7162 (mp0) REVERT: F 90 GLU cc_start: 0.8123 (mt-10) cc_final: 0.7258 (mt-10) REVERT: F 103 ASN cc_start: 0.8390 (m-40) cc_final: 0.8136 (m110) REVERT: F 168 LYS cc_start: 0.7558 (mptt) cc_final: 0.7002 (ptpp) REVERT: F 180 ASN cc_start: 0.7141 (m-40) cc_final: 0.6789 (m-40) REVERT: F 189 LYS cc_start: 0.8309 (mttt) cc_final: 0.7866 (mmtm) REVERT: G 56 ARG cc_start: 0.7519 (mmt90) cc_final: 0.7264 (mmt90) REVERT: G 75 ARG cc_start: 0.7897 (OUTLIER) cc_final: 0.7614 (ttm-80) REVERT: G 79 MET cc_start: 0.7435 (ttp) cc_final: 0.7112 (mmm) REVERT: G 97 LYS cc_start: 0.7163 (pttp) cc_final: 0.6895 (tmtt) REVERT: G 105 ARG cc_start: 0.7297 (ptm160) cc_final: 0.6941 (ttm-80) REVERT: G 109 LYS cc_start: 0.8400 (mmtp) cc_final: 0.8104 (mtmm) REVERT: G 113 GLU cc_start: 0.7932 (pm20) cc_final: 0.6711 (pt0) REVERT: G 117 GLU cc_start: 0.7609 (tt0) cc_final: 0.6851 (tm-30) REVERT: G 119 LYS cc_start: 0.7444 (ttmt) cc_final: 0.7166 (mmtp) REVERT: G 120 GLN cc_start: 0.7775 (mt0) cc_final: 0.7188 (mm-40) REVERT: G 148 ASN cc_start: 0.7986 (t0) cc_final: 0.7658 (m110) REVERT: G 172 GLU cc_start: 0.8244 (mt-10) cc_final: 0.7850 (mp0) REVERT: G 175 CYS cc_start: 0.7349 (m) cc_final: 0.6917 (m) REVERT: G 181 CYS cc_start: 0.7712 (m) cc_final: 0.7505 (m) REVERT: G 219 GLN cc_start: 0.7425 (tt0) cc_final: 0.7046 (tp40) REVERT: G 238 GLU cc_start: 0.8047 (mt-10) cc_final: 0.7360 (tp30) REVERT: G 260 GLU cc_start: 0.7546 (mt-10) cc_final: 0.6728 (mp0) REVERT: H 23 ARG cc_start: 0.6650 (OUTLIER) cc_final: 0.4836 (mmt-90) REVERT: H 33 GLU cc_start: 0.6802 (pt0) cc_final: 0.6558 (pp20) REVERT: H 44 ASP cc_start: 0.6656 (t70) cc_final: 0.5883 (t0) REVERT: H 57 GLU cc_start: 0.7579 (OUTLIER) cc_final: 0.6658 (pm20) REVERT: H 84 MET cc_start: 0.6675 (tpp) cc_final: 0.6352 (mmm) REVERT: H 91 MET cc_start: 0.7511 (mtp) cc_final: 0.7006 (mtp) REVERT: H 95 TYR cc_start: 0.7280 (p90) cc_final: 0.5854 (p90) REVERT: H 126 LYS cc_start: 0.6958 (tppt) cc_final: 0.6694 (tppt) REVERT: H 127 MET cc_start: 0.7223 (mmt) cc_final: 0.6702 (mmt) REVERT: I 19 LYS cc_start: 0.8169 (ttpt) cc_final: 0.7510 (ttpp) REVERT: I 21 ARG cc_start: 0.7147 (ptt180) cc_final: 0.6688 (ptt-90) REVERT: I 57 TYR cc_start: 0.7557 (t80) cc_final: 0.6926 (t80) REVERT: I 76 MET cc_start: 0.7574 (mmm) cc_final: 0.7115 (mmm) REVERT: I 116 ARG cc_start: 0.7533 (OUTLIER) cc_final: 0.7227 (mtt180) REVERT: I 141 ARG cc_start: 0.7189 (mtp180) cc_final: 0.6919 (mtm-85) REVERT: I 142 GLU cc_start: 0.8129 (tp30) cc_final: 0.7804 (tp30) REVERT: I 170 LYS cc_start: 0.7794 (mttt) cc_final: 0.7409 (mtmt) REVERT: I 175 LYS cc_start: 0.7525 (tttt) cc_final: 0.7052 (tptp) REVERT: I 177 THR cc_start: 0.7759 (m) cc_final: 0.7468 (p) REVERT: J 10 MET cc_start: 0.7212 (ttt) cc_final: 0.7001 (ttm) REVERT: J 26 GLU cc_start: 0.6577 (pm20) cc_final: 0.6177 (mm-30) REVERT: J 31 LEU cc_start: 0.5313 (OUTLIER) cc_final: 0.4969 (mt) REVERT: J 50 LYS cc_start: 0.7291 (mttp) cc_final: 0.7024 (ttmm) REVERT: J 63 ASN cc_start: 0.7122 (t0) cc_final: 0.6617 (t0) REVERT: J 83 LYS cc_start: 0.6784 (ttpp) cc_final: 0.6135 (tptt) REVERT: J 108 GLN cc_start: 0.6849 (mt0) cc_final: 0.6352 (mm-40) REVERT: J 109 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6755 (tt0) REVERT: J 126 MET cc_start: 0.6341 (ttm) cc_final: 0.6053 (ttp) REVERT: J 152 SER cc_start: 0.8375 (t) cc_final: 0.8023 (p) REVERT: K 3 SER cc_start: 0.8076 (p) cc_final: 0.7804 (m) REVERT: K 4 LYS cc_start: 0.7357 (mptt) cc_final: 0.7040 (mppt) REVERT: K 6 ASN cc_start: 0.8306 (m110) cc_final: 0.7841 (m110) REVERT: K 19 ARG cc_start: 0.7795 (mmt180) cc_final: 0.7419 (ttp-170) REVERT: K 36 LEU cc_start: 0.7518 (mt) cc_final: 0.7121 (mp) REVERT: K 37 ARG cc_start: 0.6999 (ttm110) cc_final: 0.6611 (mtm-85) REVERT: K 52 LEU cc_start: 0.7197 (OUTLIER) cc_final: 0.6674 (pp) REVERT: K 67 LYS cc_start: 0.6627 (tptm) cc_final: 0.6335 (mmmm) REVERT: K 97 ASP cc_start: 0.8782 (t0) cc_final: 0.8307 (t0) REVERT: K 102 ASN cc_start: 0.8741 (m-40) cc_final: 0.8257 (m-40) REVERT: K 152 HIS cc_start: 0.6577 (p-80) cc_final: 0.6358 (p-80) REVERT: K 177 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7474 (tp30) REVERT: K 180 PHE cc_start: 0.5774 (OUTLIER) cc_final: 0.4450 (p90) REVERT: L 17 GLN cc_start: 0.7149 (mt0) cc_final: 0.6830 (mt0) REVERT: L 52 MET cc_start: 0.7482 (ttm) cc_final: 0.7133 (ttp) REVERT: L 76 LYS cc_start: 0.7905 (mtpp) cc_final: 0.7297 (mmmt) REVERT: L 90 GLN cc_start: 0.6366 (mm-40) cc_final: 0.5997 (mm110) REVERT: L 108 ASP cc_start: 0.6497 (t70) cc_final: 0.6284 (t0) REVERT: M 5 LYS cc_start: 0.7268 (tptm) cc_final: 0.6710 (tppp) REVERT: M 12 LYS cc_start: 0.7901 (mtmt) cc_final: 0.7521 (mttm) REVERT: M 37 HIS cc_start: 0.7262 (OUTLIER) cc_final: 0.6941 (p90) REVERT: M 85 LYS cc_start: 0.8348 (ttpp) cc_final: 0.8098 (tttp) REVERT: M 96 ARG cc_start: 0.7828 (OUTLIER) cc_final: 0.7374 (ptm-80) REVERT: M 132 GLU cc_start: 0.8603 (mt-10) cc_final: 0.8134 (mt-10) REVERT: M 195 LYS cc_start: 0.7266 (tttt) cc_final: 0.7045 (ttpp) REVERT: M 196 ARG cc_start: 0.6791 (OUTLIER) cc_final: 0.6557 (ptp-170) REVERT: N 70 LYS cc_start: 0.7731 (mtpp) cc_final: 0.7317 (mmtm) REVERT: N 92 GLU cc_start: 0.7638 (mt-10) cc_final: 0.6877 (mt-10) REVERT: N 106 ASP cc_start: 0.7964 (m-30) cc_final: 0.7591 (m-30) REVERT: N 119 LYS cc_start: 0.7332 (mttt) cc_final: 0.7066 (mtpp) REVERT: N 122 ARG cc_start: 0.7467 (mmt90) cc_final: 0.6800 (tpt90) REVERT: N 125 ARG cc_start: 0.8041 (mtp-110) cc_final: 0.7719 (mtm110) REVERT: N 154 LEU cc_start: 0.7658 (mt) cc_final: 0.7357 (mp) REVERT: N 184 MET cc_start: 0.7253 (mmt) cc_final: 0.7048 (mmm) REVERT: N 196 LYS cc_start: 0.7115 (tttp) cc_final: 0.6759 (ttpt) REVERT: N 200 ASN cc_start: 0.7374 (OUTLIER) cc_final: 0.7093 (p0) REVERT: N 210 GLN cc_start: 0.7218 (mm110) cc_final: 0.6954 (mm110) REVERT: N 239 GLU cc_start: 0.8043 (tt0) cc_final: 0.7792 (tm-30) REVERT: N 240 ARG cc_start: 0.7796 (OUTLIER) cc_final: 0.7389 (ttp-110) REVERT: O 61 LYS cc_start: 0.8046 (mttt) cc_final: 0.7775 (mttp) REVERT: O 63 CYS cc_start: 0.8280 (OUTLIER) cc_final: 0.7806 (p) REVERT: O 83 LYS cc_start: 0.7737 (mmmt) cc_final: 0.7500 (mttp) REVERT: O 105 GLU cc_start: 0.7158 (mt-10) cc_final: 0.6929 (mm-30) REVERT: O 110 MET cc_start: 0.8126 (mmm) cc_final: 0.6874 (mtt) REVERT: O 118 LEU cc_start: 0.8756 (mt) cc_final: 0.8499 (mt) REVERT: O 134 ARG cc_start: 0.8239 (mtt180) cc_final: 0.7676 (ttm110) REVERT: O 141 ARG cc_start: 0.7153 (mtt180) cc_final: 0.6339 (mtm110) REVERT: O 146 MET cc_start: 0.7941 (OUTLIER) cc_final: 0.7426 (mmm) REVERT: O 158 GLU cc_start: 0.5920 (mt-10) cc_final: 0.5603 (mt-10) REVERT: P 8 ASN cc_start: 0.7575 (p0) cc_final: 0.7265 (p0) REVERT: P 13 LYS cc_start: 0.6736 (mtpp) cc_final: 0.6263 (mtpp) REVERT: P 22 GLN cc_start: 0.8366 (OUTLIER) cc_final: 0.7922 (mp10) REVERT: P 43 ARG cc_start: 0.7249 (mtt180) cc_final: 0.6947 (mtm180) REVERT: P 50 LYS cc_start: 0.6885 (mmtp) cc_final: 0.6547 (mtpp) REVERT: P 65 SER cc_start: 0.7721 (t) cc_final: 0.7179 (p) REVERT: P 84 SER cc_start: 0.7350 (p) cc_final: 0.7117 (p) REVERT: P 118 GLU cc_start: 0.8163 (tp30) cc_final: 0.7439 (tp30) REVERT: P 134 LYS cc_start: 0.7589 (mttt) cc_final: 0.7317 (mptt) REVERT: Q 70 ARG cc_start: 0.7281 (mtp180) cc_final: 0.7029 (mtt90) REVERT: Q 112 LYS cc_start: 0.7931 (mmtp) cc_final: 0.7710 (mmmm) REVERT: Q 114 ILE cc_start: 0.7668 (mt) cc_final: 0.7420 (tt) REVERT: Q 116 LYS cc_start: 0.7008 (mttt) cc_final: 0.6647 (ttpp) REVERT: Q 124 MET cc_start: 0.7473 (mmt) cc_final: 0.7253 (mmm) REVERT: Q 174 MET cc_start: 0.5880 (mtp) cc_final: 0.5515 (mtp) REVERT: R 8 GLN cc_start: 0.7280 (tt0) cc_final: 0.6442 (pm20) REVERT: R 12 SER cc_start: 0.7371 (m) cc_final: 0.6928 (t) REVERT: R 20 LYS cc_start: 0.6785 (mttt) cc_final: 0.6467 (mttm) REVERT: R 40 ASN cc_start: 0.8007 (m-40) cc_final: 0.7793 (m-40) REVERT: R 41 LYS cc_start: 0.7898 (ttpt) cc_final: 0.7559 (mttm) REVERT: R 60 LYS cc_start: 0.6839 (tttt) cc_final: 0.6207 (ttmt) REVERT: R 64 GLU cc_start: 0.7306 (mt-10) cc_final: 0.7066 (mt-10) REVERT: R 73 GLU cc_start: 0.7512 (pm20) cc_final: 0.7250 (pm20) REVERT: R 74 LYS cc_start: 0.5651 (tttt) cc_final: 0.4925 (tppt) REVERT: R 90 SER cc_start: 0.8279 (m) cc_final: 0.8006 (p) REVERT: R 103 ASP cc_start: 0.7641 (OUTLIER) cc_final: 0.7428 (t70) REVERT: R 112 GLN cc_start: 0.7964 (tt0) cc_final: 0.7726 (tt0) REVERT: R 146 MET cc_start: 0.7187 (mmm) cc_final: 0.6825 (mtp) REVERT: R 149 LEU cc_start: 0.7225 (OUTLIER) cc_final: 0.6943 (mp) REVERT: R 152 SER cc_start: 0.8490 (t) cc_final: 0.8113 (p) REVERT: S 29 ARG cc_start: 0.7902 (ttp80) cc_final: 0.7547 (ptm160) REVERT: S 33 ILE cc_start: 0.7210 (pt) cc_final: 0.6763 (mt) REVERT: S 89 ILE cc_start: 0.7626 (tt) cc_final: 0.7376 (pt) REVERT: S 111 GLU cc_start: 0.7506 (mt-10) cc_final: 0.7170 (mt-10) REVERT: S 113 ASP cc_start: 0.7413 (OUTLIER) cc_final: 0.6810 (m-30) REVERT: S 117 HIS cc_start: 0.6199 (OUTLIER) cc_final: 0.5954 (t-90) REVERT: S 127 LYS cc_start: 0.7334 (ttpp) cc_final: 0.6596 (mmtt) REVERT: S 136 LYS cc_start: 0.7845 (mttt) cc_final: 0.7332 (mtpt) REVERT: T 46 LYS cc_start: 0.8334 (ttpp) cc_final: 0.8018 (ptpp) REVERT: U 14 ARG cc_start: 0.8131 (ttp-110) cc_final: 0.7095 (ttm-80) REVERT: U 34 LYS cc_start: 0.8157 (mmtp) cc_final: 0.7653 (mmtt) REVERT: U 73 LYS cc_start: 0.8330 (OUTLIER) cc_final: 0.8083 (ptpp) REVERT: U 74 LYS cc_start: 0.7157 (mttm) cc_final: 0.6660 (mmmt) REVERT: U 93 TYR cc_start: 0.8230 (p90) cc_final: 0.7666 (p90) REVERT: U 130 LYS cc_start: 0.7561 (ttmm) cc_final: 0.7246 (ttpt) REVERT: V 19 ARG cc_start: 0.7833 (mtm180) cc_final: 0.7562 (mmm-85) REVERT: V 50 LYS cc_start: 0.7834 (mttt) cc_final: 0.7629 (mtmm) REVERT: V 52 LYS cc_start: 0.7618 (mttt) cc_final: 0.6654 (mtpp) REVERT: V 55 LYS cc_start: 0.7488 (mttt) cc_final: 0.6976 (mtmm) REVERT: W 72 THR cc_start: 0.5695 (OUTLIER) cc_final: 0.5305 (p) REVERT: W 97 MET cc_start: 0.7207 (tpp) cc_final: 0.6813 (tpp) REVERT: W 113 ARG cc_start: 0.7867 (mmm160) cc_final: 0.7341 (tpp-160) REVERT: W 120 LYS cc_start: 0.7063 (tttt) cc_final: 0.6818 (tttm) REVERT: W 132 GLN cc_start: 0.8261 (tt0) cc_final: 0.7955 (tt0) REVERT: X 6 GLN cc_start: 0.7227 (OUTLIER) cc_final: 0.6890 (pm20) REVERT: X 14 SER cc_start: 0.8318 (t) cc_final: 0.7993 (m) REVERT: X 24 SER cc_start: 0.8407 (t) cc_final: 0.7909 (p) REVERT: X 51 LYS cc_start: 0.7112 (ttpt) cc_final: 0.6617 (ttmm) REVERT: X 54 GLU cc_start: 0.7755 (mt-10) cc_final: 0.6917 (mm-30) REVERT: X 66 GLU cc_start: 0.8055 (pt0) cc_final: 0.7729 (tt0) REVERT: X 68 LYS cc_start: 0.7548 (ttmm) cc_final: 0.7040 (tttm) REVERT: X 71 LYS cc_start: 0.7944 (tttt) cc_final: 0.7555 (mtpp) REVERT: X 115 LYS cc_start: 0.7517 (tttt) cc_final: 0.7095 (tttp) REVERT: X 119 GLU cc_start: 0.7725 (mt-10) cc_final: 0.7392 (mt-10) REVERT: Y 56 MET cc_start: 0.6733 (mtp) cc_final: 0.6411 (mtm) REVERT: Y 74 ILE cc_start: 0.7417 (OUTLIER) cc_final: 0.7070 (mt) REVERT: Y 80 MET cc_start: 0.7634 (OUTLIER) cc_final: 0.7265 (tpt) REVERT: Y 82 THR cc_start: 0.8352 (m) cc_final: 0.7787 (p) REVERT: Y 98 GLU cc_start: 0.6061 (OUTLIER) cc_final: 0.5640 (tp30) REVERT: Y 106 ASP cc_start: 0.6425 (m-30) cc_final: 0.6145 (m-30) REVERT: Y 144 LEU cc_start: 0.7564 (OUTLIER) cc_final: 0.7087 (tm) REVERT: Z 11 ARG cc_start: 0.7702 (OUTLIER) cc_final: 0.7026 (mmm160) REVERT: Z 26 ARG cc_start: 0.8537 (OUTLIER) cc_final: 0.7722 (mmt90) REVERT: Z 27 LYS cc_start: 0.7502 (mttt) cc_final: 0.7170 (mtpp) REVERT: Z 77 LYS cc_start: 0.7180 (mttt) cc_final: 0.6944 (mtmt) REVERT: Z 88 GLU cc_start: 0.7822 (mm-30) cc_final: 0.7507 (pp20) REVERT: Z 95 ASP cc_start: 0.5865 (OUTLIER) cc_final: 0.4828 (p0) REVERT: Z 118 LYS cc_start: 0.8157 (mtpp) cc_final: 0.7639 (mmtt) REVERT: Z 122 ILE cc_start: 0.7940 (OUTLIER) cc_final: 0.7621 (mt) REVERT: Z 124 LYS cc_start: 0.7564 (mttt) cc_final: 0.7020 (mtmt) REVERT: Z 130 LYS cc_start: 0.7885 (tttm) cc_final: 0.7126 (ptpp) REVERT: a 18 ARG cc_start: 0.8112 (tpp-160) cc_final: 0.7357 (ttm170) REVERT: b 18 GLN cc_start: 0.7626 (pt0) cc_final: 0.6734 (mp10) REVERT: b 32 THR cc_start: 0.7931 (m) cc_final: 0.7616 (p) REVERT: c 43 GLU cc_start: 0.6991 (OUTLIER) cc_final: 0.6568 (mp0) REVERT: c 86 ARG cc_start: 0.6913 (mtt90) cc_final: 0.6689 (mtt180) REVERT: d 8 LYS cc_start: 0.8211 (tttt) cc_final: 0.7310 (tptp) REVERT: d 17 LYS cc_start: 0.7766 (mtpp) cc_final: 0.7286 (mtmm) REVERT: d 23 GLN cc_start: 0.8706 (mt0) cc_final: 0.8247 (mt0) REVERT: d 36 LYS cc_start: 0.7579 (OUTLIER) cc_final: 0.7362 (tttp) REVERT: d 82 LYS cc_start: 0.6974 (mtpp) cc_final: 0.6732 (mmpt) REVERT: d 116 GLN cc_start: 0.7483 (mt0) cc_final: 0.7087 (tt0) REVERT: e 38 GLU cc_start: 0.7422 (pt0) cc_final: 0.7032 (pt0) REVERT: e 47 GLN cc_start: 0.8374 (tt0) cc_final: 0.8001 (tp40) REVERT: e 69 TYR cc_start: 0.7718 (m-80) cc_final: 0.7030 (m-80) REVERT: e 97 SER cc_start: 0.8315 (t) cc_final: 0.7957 (p) REVERT: e 110 SER cc_start: 0.8029 (t) cc_final: 0.7076 (p) REVERT: f 4 ARG cc_start: 0.8182 (OUTLIER) cc_final: 0.6414 (ptt-90) REVERT: f 29 LYS cc_start: 0.7537 (tttt) cc_final: 0.6982 (ttpt) REVERT: f 51 LEU cc_start: 0.8012 (mp) cc_final: 0.7794 (mt) REVERT: f 62 LEU cc_start: 0.7355 (mt) cc_final: 0.7039 (mt) REVERT: g 5 ARG cc_start: 0.7699 (mtt90) cc_final: 0.7438 (mtt90) REVERT: g 28 LEU cc_start: 0.7836 (tp) cc_final: 0.7549 (tp) REVERT: g 31 LEU cc_start: 0.7519 (OUTLIER) cc_final: 0.7294 (mt) REVERT: g 63 GLN cc_start: 0.8065 (tt0) cc_final: 0.7733 (tt0) REVERT: g 86 LYS cc_start: 0.7038 (ttmt) cc_final: 0.6718 (tttm) REVERT: g 107 LYS cc_start: 0.7259 (mttt) cc_final: 0.6987 (mmmt) REVERT: h 29 LYS cc_start: 0.7326 (ttpt) cc_final: 0.6216 (mmtp) REVERT: h 59 LYS cc_start: 0.7949 (mttt) cc_final: 0.7731 (ttmm) REVERT: h 68 ARG cc_start: 0.7315 (tpp-160) cc_final: 0.7032 (mmp80) REVERT: i 17 LYS cc_start: 0.8244 (mttt) cc_final: 0.7978 (mttm) REVERT: i 32 THR cc_start: 0.8467 (m) cc_final: 0.8051 (p) REVERT: i 60 HIS cc_start: 0.8520 (m-70) cc_final: 0.8265 (m90) REVERT: i 72 ASP cc_start: 0.7825 (t0) cc_final: 0.7518 (t0) REVERT: i 88 THR cc_start: 0.7373 (p) cc_final: 0.7079 (t) REVERT: j 17 ARG cc_start: 0.7101 (ttp80) cc_final: 0.6838 (ttp-170) REVERT: j 19 ASP cc_start: 0.7877 (p0) cc_final: 0.7389 (p0) REVERT: k 17 GLN cc_start: 0.6973 (mt0) cc_final: 0.6517 (tp40) REVERT: k 35 ILE cc_start: 0.8259 (mt) cc_final: 0.7797 (tt) REVERT: k 36 ARG cc_start: 0.6883 (OUTLIER) cc_final: 0.6405 (ptp-170) REVERT: l 92 GLU cc_start: 0.7387 (mt-10) cc_final: 0.7182 (mt-10) REVERT: n 16 LYS cc_start: 0.8095 (mttt) cc_final: 0.7742 (mtpp) REVERT: n 24 LYS cc_start: 0.7185 (mttt) cc_final: 0.6649 (mttp) REVERT: n 32 LYS cc_start: 0.7547 (mttt) cc_final: 0.7242 (mtmm) REVERT: n 61 LYS cc_start: 0.7302 (mtmm) cc_final: 0.6648 (mtpp) REVERT: n 92 GLU cc_start: 0.7477 (pt0) cc_final: 0.7136 (pt0) REVERT: o 6 LYS cc_start: 0.7484 (tttm) cc_final: 0.7105 (ttpt) REVERT: o 7 LYS cc_start: 0.7138 (ptpt) cc_final: 0.6733 (ptpt) REVERT: o 58 ARG cc_start: 0.7381 (ttt-90) cc_final: 0.7005 (ttt-90) REVERT: o 87 ARG cc_start: 0.7634 (ttp80) cc_final: 0.7427 (ttp-110) REVERT: p 19 ARG cc_start: 0.6785 (mtt-85) cc_final: 0.6569 (mmt-90) REVERT: p 29 GLU cc_start: 0.7630 (pm20) cc_final: 0.7304 (pm20) REVERT: p 30 ARG cc_start: 0.7925 (mtp180) cc_final: 0.7622 (mtm110) REVERT: p 31 MET cc_start: 0.7486 (mmm) cc_final: 0.7105 (mtp) REVERT: p 59 ASN cc_start: 0.7581 (m-40) cc_final: 0.7275 (m-40) REVERT: p 61 CYS cc_start: 0.8856 (p) cc_final: 0.8636 (p) REVERT: p 67 VAL cc_start: 0.7741 (t) cc_final: 0.7028 (m) REVERT: p 72 ARG cc_start: 0.6337 (mmt90) cc_final: 0.5719 (mmt90) REVERT: p 84 ARG cc_start: 0.6781 (mtt180) cc_final: 0.6511 (mmm-85) REVERT: p 109 LYS cc_start: 0.7830 (ptmt) cc_final: 0.7463 (tptt) outliers start: 339 outliers final: 210 residues processed: 1670 average time/residue: 1.1747 time to fit residues: 3224.1384 Evaluate side-chains 1625 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 253 poor density : 1372 time to evaluate : 5.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 97 THR Chi-restraints excluded: chain A residue 193 ARG Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 76 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 168 THR Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 209 THR Chi-restraints excluded: chain B residue 214 ILE Chi-restraints excluded: chain B residue 217 ILE Chi-restraints excluded: chain B residue 228 VAL Chi-restraints excluded: chain B residue 234 VAL Chi-restraints excluded: chain B residue 243 ARG Chi-restraints excluded: chain B residue 323 LEU Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 95 MET Chi-restraints excluded: chain C residue 96 CYS Chi-restraints excluded: chain C residue 101 MET Chi-restraints excluded: chain C residue 107 THR Chi-restraints excluded: chain C residue 120 LYS Chi-restraints excluded: chain C residue 259 LYS Chi-restraints excluded: chain C residue 291 ASP Chi-restraints excluded: chain C residue 292 LEU Chi-restraints excluded: chain C residue 347 GLN Chi-restraints excluded: chain C residue 348 THR Chi-restraints excluded: chain D residue 68 THR Chi-restraints excluded: chain D residue 75 LEU Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 92 LEU Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain D residue 149 ILE Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain D residue 196 GLU Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 45 VAL Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain F residue 24 THR Chi-restraints excluded: chain F residue 54 LEU Chi-restraints excluded: chain F residue 130 ASN Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain F residue 158 ILE Chi-restraints excluded: chain F residue 160 LYS Chi-restraints excluded: chain F residue 173 SER Chi-restraints excluded: chain F residue 184 SER Chi-restraints excluded: chain F residue 246 ARG Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 75 ARG Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 189 CYS Chi-restraints excluded: chain G residue 247 ILE Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 40 HIS Chi-restraints excluded: chain H residue 43 VAL Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 86 LYS Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 184 SER Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 63 GLU Chi-restraints excluded: chain I residue 96 VAL Chi-restraints excluded: chain I residue 102 MET Chi-restraints excluded: chain I residue 116 ARG Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 178 LYS Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 66 ILE Chi-restraints excluded: chain J residue 115 ILE Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain K residue 23 THR Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 66 LEU Chi-restraints excluded: chain K residue 68 VAL Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 90 LEU Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 121 LYS Chi-restraints excluded: chain K residue 168 CYS Chi-restraints excluded: chain K residue 174 THR Chi-restraints excluded: chain K residue 177 GLU Chi-restraints excluded: chain K residue 180 PHE Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain L residue 4 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 75 LEU Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 128 LYS Chi-restraints excluded: chain M residue 10 LEU Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 29 GLU Chi-restraints excluded: chain M residue 37 HIS Chi-restraints excluded: chain M residue 39 CYS Chi-restraints excluded: chain M residue 60 VAL Chi-restraints excluded: chain M residue 75 VAL Chi-restraints excluded: chain M residue 96 ARG Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 108 ARG Chi-restraints excluded: chain M residue 161 GLU Chi-restraints excluded: chain M residue 185 LEU Chi-restraints excluded: chain M residue 188 SER Chi-restraints excluded: chain M residue 196 ARG Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 172 GLU Chi-restraints excluded: chain N residue 188 SER Chi-restraints excluded: chain N residue 200 ASN Chi-restraints excluded: chain N residue 228 THR Chi-restraints excluded: chain N residue 240 ARG Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 48 SER Chi-restraints excluded: chain O residue 63 CYS Chi-restraints excluded: chain O residue 98 LEU Chi-restraints excluded: chain O residue 113 LEU Chi-restraints excluded: chain O residue 116 ASP Chi-restraints excluded: chain O residue 125 VAL Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain P residue 22 GLN Chi-restraints excluded: chain P residue 29 LEU Chi-restraints excluded: chain P residue 40 THR Chi-restraints excluded: chain P residue 133 SER Chi-restraints excluded: chain Q residue 13 ILE Chi-restraints excluded: chain Q residue 49 ILE Chi-restraints excluded: chain Q residue 133 ASN Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 46 SER Chi-restraints excluded: chain R residue 62 THR Chi-restraints excluded: chain R residue 65 ILE Chi-restraints excluded: chain R residue 81 ASN Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 94 THR Chi-restraints excluded: chain R residue 101 VAL Chi-restraints excluded: chain R residue 103 ASP Chi-restraints excluded: chain R residue 149 LEU Chi-restraints excluded: chain R residue 165 THR Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 172 VAL Chi-restraints excluded: chain S residue 11 THR Chi-restraints excluded: chain S residue 32 VAL Chi-restraints excluded: chain S residue 35 LYS Chi-restraints excluded: chain S residue 77 ASN Chi-restraints excluded: chain S residue 85 ILE Chi-restraints excluded: chain S residue 113 ASP Chi-restraints excluded: chain S residue 117 HIS Chi-restraints excluded: chain S residue 140 PHE Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 43 ILE Chi-restraints excluded: chain T residue 62 CYS Chi-restraints excluded: chain T residue 91 ILE Chi-restraints excluded: chain T residue 106 ASP Chi-restraints excluded: chain U residue 73 LYS Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain V residue 12 MET Chi-restraints excluded: chain V residue 39 ILE Chi-restraints excluded: chain W residue 42 ARG Chi-restraints excluded: chain W residue 72 THR Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 111 ASP Chi-restraints excluded: chain W residue 128 ASP Chi-restraints excluded: chain X residue 6 GLN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 35 CYS Chi-restraints excluded: chain X residue 55 VAL Chi-restraints excluded: chain X residue 104 VAL Chi-restraints excluded: chain X residue 105 ILE Chi-restraints excluded: chain Y residue 74 ILE Chi-restraints excluded: chain Y residue 80 MET Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 98 GLU Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Z residue 11 ARG Chi-restraints excluded: chain Z residue 26 ARG Chi-restraints excluded: chain Z residue 73 VAL Chi-restraints excluded: chain Z residue 75 VAL Chi-restraints excluded: chain Z residue 95 ASP Chi-restraints excluded: chain Z residue 105 SER Chi-restraints excluded: chain Z residue 116 LEU Chi-restraints excluded: chain Z residue 122 ILE Chi-restraints excluded: chain Z residue 133 GLU Chi-restraints excluded: chain a residue 8 THR Chi-restraints excluded: chain b residue 25 LYS Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 104 ILE Chi-restraints excluded: chain c residue 43 GLU Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 88 ASN Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 112 LEU Chi-restraints excluded: chain c residue 115 GLU Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 36 LYS Chi-restraints excluded: chain d residue 77 LEU Chi-restraints excluded: chain e residue 37 LEU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 103 VAL Chi-restraints excluded: chain f residue 4 ARG Chi-restraints excluded: chain f residue 5 LEU Chi-restraints excluded: chain f residue 30 VAL Chi-restraints excluded: chain f residue 31 VAL Chi-restraints excluded: chain f residue 34 ASN Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 54 ILE Chi-restraints excluded: chain f residue 71 THR Chi-restraints excluded: chain f residue 79 SER Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain g residue 47 VAL Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 59 THR Chi-restraints excluded: chain g residue 81 ASN Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 104 THR Chi-restraints excluded: chain g residue 111 THR Chi-restraints excluded: chain h residue 30 LEU Chi-restraints excluded: chain h residue 35 SER Chi-restraints excluded: chain i residue 36 THR Chi-restraints excluded: chain i residue 67 CYS Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 55 THR Chi-restraints excluded: chain k residue 3 SER Chi-restraints excluded: chain k residue 13 LEU Chi-restraints excluded: chain k residue 31 THR Chi-restraints excluded: chain k residue 36 ARG Chi-restraints excluded: chain k residue 41 ARG Chi-restraints excluded: chain n residue 26 SER Chi-restraints excluded: chain o residue 29 ILE Chi-restraints excluded: chain o residue 38 SER Chi-restraints excluded: chain o residue 52 VAL Chi-restraints excluded: chain o residue 73 THR Chi-restraints excluded: chain p residue 26 LEU Chi-restraints excluded: chain p residue 83 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 935 random chunks: chunk 840 optimal weight: 0.0470 chunk 639 optimal weight: 0.8980 chunk 441 optimal weight: 0.9980 chunk 94 optimal weight: 6.9990 chunk 405 optimal weight: 2.9990 chunk 571 optimal weight: 5.9990 chunk 853 optimal weight: 7.9990 chunk 903 optimal weight: 8.9990 chunk 446 optimal weight: 0.0870 chunk 809 optimal weight: 5.9990 chunk 243 optimal weight: 10.0000 overall best weight: 1.0058 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 55 HIS B 152 ASN ** B 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 216 ASN C 302 GLN E 185 ASN ** F 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 156 GLN G 72 GLN G 225 GLN I 73 ASN I 133 GLN ** J 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 151 HIS J 153 HIS L 89 ASN M 37 HIS N 108 ASN O 30 HIS R 127 ASN R 129 GLN V 49 GLN W 161 ASN e 8 GLN ** e 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 65 GLN g 99 GLN j 65 GLN l 87 GLN n 53 GLN p 82 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7413 moved from start: 0.3296 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.067 130701 Z= 0.147 Angle : 0.557 14.277 192312 Z= 0.288 Chirality : 0.035 0.292 24116 Planarity : 0.004 0.064 11934 Dihedral : 23.001 179.771 58990 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 7.73 Ramachandran Plot: Outliers : 0.53 % Allowed : 4.88 % Favored : 94.59 % Rotamer: Outliers : 4.87 % Allowed : 20.03 % Favored : 75.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.14 % 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: -1.20 (0.10), residues: 6041 helix: 0.39 (0.12), residues: 1976 sheet: -1.48 (0.16), residues: 868 loop : -1.35 (0.10), residues: 3197 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP F 243 HIS 0.021 0.001 HIS M 37 PHE 0.021 0.001 PHE R 32 TYR 0.021 0.001 TYR M 172 ARG 0.010 0.000 ARG Q 125 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1717 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 1458 time to evaluate : 5.776 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: A 5 ILE cc_start: 0.7711 (mt) cc_final: 0.7404 (pt) REVERT: A 10 LYS cc_start: 0.8658 (mttt) cc_final: 0.8426 (mmmm) REVERT: A 28 LYS cc_start: 0.6892 (mttm) cc_final: 0.6365 (mmtm) REVERT: A 38 ARG cc_start: 0.6836 (mmt-90) cc_final: 0.6512 (mmm160) REVERT: A 46 LYS cc_start: 0.7853 (mmtp) cc_final: 0.7424 (mmtt) REVERT: A 70 LYS cc_start: 0.7538 (pttt) cc_final: 0.7303 (ptpt) REVERT: A 76 MET cc_start: 0.8066 (mtm) cc_final: 0.7768 (mtm) REVERT: A 109 GLU cc_start: 0.7986 (pm20) cc_final: 0.7667 (mp0) REVERT: A 133 TYR cc_start: 0.8388 (p90) cc_final: 0.7998 (p90) REVERT: A 149 ARG cc_start: 0.7955 (mtp180) cc_final: 0.7478 (ttp-170) REVERT: A 155 ARG cc_start: 0.8114 (mtt-85) cc_final: 0.7856 (mmm-85) REVERT: A 208 GLU cc_start: 0.8111 (mt-10) cc_final: 0.7704 (mp0) REVERT: A 223 SER cc_start: 0.8352 (m) cc_final: 0.7686 (p) REVERT: A 247 ARG cc_start: 0.6096 (mtt90) cc_final: 0.5833 (ptp-110) REVERT: B 7 GLU cc_start: 0.4671 (OUTLIER) cc_final: 0.3366 (mm-30) REVERT: B 10 ARG cc_start: 0.8075 (OUTLIER) cc_final: 0.6821 (ttt90) REVERT: B 24 ARG cc_start: 0.7867 (ptp-110) cc_final: 0.7288 (ptp-110) REVERT: B 39 LYS cc_start: 0.7641 (mmtt) cc_final: 0.7305 (mmtm) REVERT: B 59 GLU cc_start: 0.7577 (tt0) cc_final: 0.6484 (tp30) REVERT: B 60 LEU cc_start: 0.8475 (OUTLIER) cc_final: 0.7797 (tp) REVERT: B 69 LYS cc_start: 0.7530 (mmtp) cc_final: 0.7314 (mmtp) REVERT: B 71 GLU cc_start: 0.7107 (mp0) cc_final: 0.6525 (mp0) REVERT: B 74 GLU cc_start: 0.7587 (mm-30) cc_final: 0.7384 (mm-30) REVERT: B 109 HIS cc_start: 0.7762 (m-70) cc_final: 0.7277 (t70) REVERT: B 121 ASN cc_start: 0.8420 (m-40) cc_final: 0.8028 (m-40) REVERT: B 128 LYS cc_start: 0.7017 (mmtt) cc_final: 0.6637 (mmmt) REVERT: B 144 GLU cc_start: 0.7712 (mt-10) cc_final: 0.7263 (pm20) REVERT: B 173 LYS cc_start: 0.7315 (mptt) cc_final: 0.6932 (mtmt) REVERT: B 196 LYS cc_start: 0.7890 (mttt) cc_final: 0.7578 (ttmm) REVERT: B 210 GLU cc_start: 0.7851 (mt-10) cc_final: 0.7638 (tt0) REVERT: B 243 ARG cc_start: 0.7206 (OUTLIER) cc_final: 0.6872 (mtt-85) REVERT: B 247 LYS cc_start: 0.8292 (pttt) cc_final: 0.8010 (pttp) REVERT: B 276 GLU cc_start: 0.6000 (mt-10) cc_final: 0.5781 (mt-10) REVERT: B 277 MET cc_start: 0.7371 (ptp) cc_final: 0.6707 (mtp) REVERT: B 319 ASP cc_start: 0.6647 (t0) cc_final: 0.6441 (t0) REVERT: B 374 GLU cc_start: 0.7897 (tt0) cc_final: 0.7537 (tm-30) REVERT: C 12 LYS cc_start: 0.7339 (mmtt) cc_final: 0.6744 (mtpt) REVERT: C 15 ASP cc_start: 0.6224 (t0) cc_final: 0.5998 (t0) REVERT: C 65 GLU cc_start: 0.7363 (mt-10) cc_final: 0.7097 (tt0) REVERT: C 71 ARG cc_start: 0.7837 (mtp85) cc_final: 0.7069 (mtm180) REVERT: C 138 MET cc_start: 0.7652 (ttt) cc_final: 0.7338 (mmm) REVERT: C 157 LYS cc_start: 0.7447 (mttt) cc_final: 0.7033 (mmtm) REVERT: C 166 GLU cc_start: 0.6881 (mt-10) cc_final: 0.6561 (mm-30) REVERT: C 172 GLU cc_start: 0.7715 (tt0) cc_final: 0.7510 (mm-30) REVERT: C 181 GLU cc_start: 0.7139 (tp30) cc_final: 0.6548 (tm-30) REVERT: C 184 ARG cc_start: 0.7671 (mtp-110) cc_final: 0.7007 (mtt180) REVERT: C 214 GLU cc_start: 0.7408 (pt0) cc_final: 0.7028 (pm20) REVERT: C 237 ASN cc_start: 0.8071 (p0) cc_final: 0.7536 (p0) REVERT: C 267 ARG cc_start: 0.7706 (tpt170) cc_final: 0.7216 (mmm-85) REVERT: C 294 ARG cc_start: 0.7962 (mmm-85) cc_final: 0.7632 (mmm160) REVERT: C 331 ARG cc_start: 0.7393 (ttp-170) cc_final: 0.7037 (ttp-110) REVERT: C 344 ARG cc_start: 0.5478 (mtp85) cc_final: 0.5033 (mtp85) REVERT: C 361 LYS cc_start: 0.6689 (ttpp) cc_final: 0.5775 (tppt) REVERT: C 383 ARG cc_start: 0.6428 (mtt90) cc_final: 0.6202 (mtt90) REVERT: D 61 ILE cc_start: 0.7195 (mm) cc_final: 0.6944 (mm) REVERT: D 79 GLU cc_start: 0.7988 (mt-10) cc_final: 0.7397 (mt-10) REVERT: D 82 GLU cc_start: 0.7599 (mt-10) cc_final: 0.7270 (mt-10) REVERT: D 85 ARG cc_start: 0.7591 (ttm170) cc_final: 0.7227 (ttt180) REVERT: D 120 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7634 (tm-30) REVERT: D 176 ILE cc_start: 0.7585 (OUTLIER) cc_final: 0.7339 (tt) REVERT: D 177 LYS cc_start: 0.6495 (mtmt) cc_final: 0.6236 (mtmm) REVERT: D 196 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7346 (pm20) REVERT: D 215 LYS cc_start: 0.7541 (tttt) cc_final: 0.7238 (tttp) REVERT: D 222 TYR cc_start: 0.5647 (t80) cc_final: 0.5352 (t80) REVERT: E 79 ASN cc_start: 0.7521 (m110) cc_final: 0.7276 (m-40) REVERT: E 89 ARG cc_start: 0.8252 (mmt90) cc_final: 0.7613 (mmm160) REVERT: E 109 LYS cc_start: 0.7635 (mttt) cc_final: 0.6906 (mmtt) REVERT: E 113 PHE cc_start: 0.6948 (m-80) cc_final: 0.6550 (m-80) REVERT: E 150 GLN cc_start: 0.7110 (pm20) cc_final: 0.6818 (pm20) REVERT: E 172 LEU cc_start: 0.6844 (tp) cc_final: 0.6446 (tp) REVERT: F 41 GLU cc_start: 0.7153 (tt0) cc_final: 0.6747 (mm-30) REVERT: F 46 LYS cc_start: 0.6678 (tttt) cc_final: 0.5974 (tppt) REVERT: F 50 GLN cc_start: 0.7842 (tt0) cc_final: 0.7307 (mm110) REVERT: F 78 GLU cc_start: 0.7628 (tt0) cc_final: 0.7289 (mt-10) REVERT: F 88 GLU cc_start: 0.7800 (pt0) cc_final: 0.7007 (mp0) REVERT: F 90 GLU cc_start: 0.8083 (mt-10) cc_final: 0.7094 (mp0) REVERT: F 135 GLU cc_start: 0.6961 (tp30) cc_final: 0.6518 (tp30) REVERT: F 168 LYS cc_start: 0.7728 (mptt) cc_final: 0.7122 (ptpp) REVERT: F 180 ASN cc_start: 0.7182 (m-40) cc_final: 0.6749 (m-40) REVERT: F 189 LYS cc_start: 0.8207 (mttt) cc_final: 0.7785 (mmtm) REVERT: F 246 ARG cc_start: 0.7283 (OUTLIER) cc_final: 0.5344 (ptt180) REVERT: G 56 ARG cc_start: 0.7244 (mmt90) cc_final: 0.6563 (mtt180) REVERT: G 71 LEU cc_start: 0.7657 (tp) cc_final: 0.7447 (tt) REVERT: G 75 ARG cc_start: 0.7948 (OUTLIER) cc_final: 0.7617 (ttm-80) REVERT: G 79 MET cc_start: 0.7397 (ttp) cc_final: 0.7172 (tpp) REVERT: G 97 LYS cc_start: 0.7152 (pttp) cc_final: 0.6948 (tmtt) REVERT: G 105 ARG cc_start: 0.7362 (ptm160) cc_final: 0.7074 (ttm-80) REVERT: G 109 LYS cc_start: 0.8453 (mmtp) cc_final: 0.8166 (mtmm) REVERT: G 113 GLU cc_start: 0.7977 (pm20) cc_final: 0.6706 (pt0) REVERT: G 117 GLU cc_start: 0.7570 (tt0) cc_final: 0.6789 (tm-30) REVERT: G 119 LYS cc_start: 0.7370 (ttmt) cc_final: 0.7067 (mmtp) REVERT: G 120 GLN cc_start: 0.7784 (mt0) cc_final: 0.7146 (mm-40) REVERT: G 148 ASN cc_start: 0.7811 (t0) cc_final: 0.7502 (m110) REVERT: G 172 GLU cc_start: 0.8274 (mt-10) cc_final: 0.7855 (mp0) REVERT: G 175 CYS cc_start: 0.7294 (m) cc_final: 0.6833 (m) REVERT: G 181 CYS cc_start: 0.7650 (m) cc_final: 0.7434 (m) REVERT: G 219 GLN cc_start: 0.7320 (tt0) cc_final: 0.6969 (tp40) REVERT: G 238 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7031 (tp30) REVERT: G 260 GLU cc_start: 0.7392 (mt-10) cc_final: 0.6593 (mp0) REVERT: G 271 MET cc_start: 0.6033 (mmp) cc_final: 0.5691 (ttp) REVERT: H 23 ARG cc_start: 0.6195 (OUTLIER) cc_final: 0.4630 (mmt-90) REVERT: H 28 LYS cc_start: 0.7063 (tttt) cc_final: 0.6794 (tptp) REVERT: H 38 PHE cc_start: 0.7680 (m-80) cc_final: 0.7015 (m-80) REVERT: H 41 LEU cc_start: 0.7585 (mt) cc_final: 0.6980 (mt) REVERT: H 44 ASP cc_start: 0.6642 (t70) cc_final: 0.5923 (t0) REVERT: H 57 GLU cc_start: 0.7510 (OUTLIER) cc_final: 0.6699 (pm20) REVERT: H 84 MET cc_start: 0.6808 (tpp) cc_final: 0.6476 (mmm) REVERT: H 86 LYS cc_start: 0.6826 (OUTLIER) cc_final: 0.6499 (mmtm) REVERT: H 91 MET cc_start: 0.7540 (mtp) cc_final: 0.6963 (mtp) REVERT: H 95 TYR cc_start: 0.7392 (p90) cc_final: 0.6008 (p90) REVERT: H 98 PHE cc_start: 0.7233 (m-80) cc_final: 0.6743 (m-80) REVERT: H 126 LYS cc_start: 0.7252 (tppt) cc_final: 0.6997 (tppt) REVERT: H 127 MET cc_start: 0.7321 (mmt) cc_final: 0.6804 (mmt) REVERT: I 19 LYS cc_start: 0.8144 (ttpt) cc_final: 0.7598 (ttmt) REVERT: I 21 ARG cc_start: 0.7260 (ptt180) cc_final: 0.6816 (ptt-90) REVERT: I 57 TYR cc_start: 0.7392 (t80) cc_final: 0.6822 (t80) REVERT: I 136 MET cc_start: 0.8159 (mtt) cc_final: 0.7709 (mtp) REVERT: I 141 ARG cc_start: 0.7193 (mtp180) cc_final: 0.6886 (mtm-85) REVERT: I 175 LYS cc_start: 0.7548 (tttt) cc_final: 0.7060 (tptp) REVERT: I 177 THR cc_start: 0.7743 (m) cc_final: 0.7429 (p) REVERT: J 10 MET cc_start: 0.7250 (ttt) cc_final: 0.7037 (ttm) REVERT: J 14 ARG cc_start: 0.6644 (ptt90) cc_final: 0.6174 (ptt180) REVERT: J 16 GLU cc_start: 0.6455 (tt0) cc_final: 0.6104 (mt-10) REVERT: J 26 GLU cc_start: 0.6377 (pm20) cc_final: 0.5688 (mm-30) REVERT: J 31 LEU cc_start: 0.5508 (tp) cc_final: 0.5250 (mt) REVERT: J 50 LYS cc_start: 0.7300 (mttp) cc_final: 0.7015 (ttmm) REVERT: J 63 ASN cc_start: 0.7182 (t0) cc_final: 0.6726 (t0) REVERT: J 83 LYS cc_start: 0.6843 (ttpp) cc_final: 0.6069 (tptt) REVERT: J 108 GLN cc_start: 0.6802 (mt0) cc_final: 0.6573 (mm-40) REVERT: J 126 MET cc_start: 0.6425 (ttm) cc_final: 0.6182 (ttp) REVERT: J 152 SER cc_start: 0.8356 (t) cc_final: 0.8020 (p) REVERT: K 3 SER cc_start: 0.8118 (p) cc_final: 0.7912 (m) REVERT: K 4 LYS cc_start: 0.7371 (mptt) cc_final: 0.7065 (mppt) REVERT: K 6 ASN cc_start: 0.8217 (m110) cc_final: 0.7833 (m-40) REVERT: K 19 ARG cc_start: 0.7814 (mmt180) cc_final: 0.7424 (ttp-170) REVERT: K 36 LEU cc_start: 0.7381 (mt) cc_final: 0.7044 (mp) REVERT: K 37 ARG cc_start: 0.7155 (ttm110) cc_final: 0.6852 (mtm-85) REVERT: K 52 LEU cc_start: 0.6523 (OUTLIER) cc_final: 0.6021 (pp) REVERT: K 97 ASP cc_start: 0.8751 (t0) cc_final: 0.8229 (t0) REVERT: K 102 ASN cc_start: 0.8599 (m-40) cc_final: 0.7818 (m-40) REVERT: K 177 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7313 (tp30) REVERT: K 180 PHE cc_start: 0.5748 (OUTLIER) cc_final: 0.4630 (p90) REVERT: L 17 GLN cc_start: 0.7093 (mt0) cc_final: 0.6829 (mt0) REVERT: L 52 MET cc_start: 0.7488 (ttm) cc_final: 0.7163 (ttp) REVERT: L 60 THR cc_start: 0.7844 (m) cc_final: 0.7433 (m) REVERT: L 76 LYS cc_start: 0.7877 (mtpp) cc_final: 0.7258 (mmmt) REVERT: L 90 GLN cc_start: 0.6418 (mm-40) cc_final: 0.6094 (mm110) REVERT: M 5 LYS cc_start: 0.7182 (tptm) cc_final: 0.6748 (tppp) REVERT: M 12 LYS cc_start: 0.7955 (mtmt) cc_final: 0.7528 (mttm) REVERT: M 37 HIS cc_start: 0.7200 (OUTLIER) cc_final: 0.6992 (p90) REVERT: M 85 LYS cc_start: 0.8345 (ttpp) cc_final: 0.8089 (tttp) REVERT: M 195 LYS cc_start: 0.6853 (tttt) cc_final: 0.6536 (ttpp) REVERT: N 70 LYS cc_start: 0.7653 (mtpp) cc_final: 0.7329 (mmtm) REVERT: N 92 GLU cc_start: 0.7598 (mt-10) cc_final: 0.6776 (mt-10) REVERT: N 106 ASP cc_start: 0.7947 (m-30) cc_final: 0.7561 (m-30) REVERT: N 119 LYS cc_start: 0.7347 (mttt) cc_final: 0.7082 (mtpp) REVERT: N 122 ARG cc_start: 0.7125 (mmt90) cc_final: 0.6405 (tpt90) REVERT: N 125 ARG cc_start: 0.7873 (mtp-110) cc_final: 0.7567 (mtm110) REVERT: N 196 LYS cc_start: 0.6981 (tttp) cc_final: 0.6596 (ttpt) REVERT: N 210 GLN cc_start: 0.7052 (mm110) cc_final: 0.6802 (mm110) REVERT: N 239 GLU cc_start: 0.8070 (tt0) cc_final: 0.7691 (tm-30) REVERT: N 240 ARG cc_start: 0.7813 (OUTLIER) cc_final: 0.7395 (tmm160) REVERT: O 6 LYS cc_start: 0.7511 (mmmt) cc_final: 0.7223 (mmtm) REVERT: O 61 LYS cc_start: 0.8008 (mttt) cc_final: 0.7751 (mttp) REVERT: O 63 CYS cc_start: 0.8179 (OUTLIER) cc_final: 0.7686 (p) REVERT: O 68 LYS cc_start: 0.7943 (tttt) cc_final: 0.7692 (tttt) REVERT: O 83 LYS cc_start: 0.7798 (mmmt) cc_final: 0.7310 (mtpt) REVERT: O 109 GLU cc_start: 0.6855 (mm-30) cc_final: 0.6073 (mm-30) REVERT: O 110 MET cc_start: 0.8087 (mmm) cc_final: 0.6807 (mtt) REVERT: O 134 ARG cc_start: 0.8023 (mtt180) cc_final: 0.7573 (ttm110) REVERT: O 141 ARG cc_start: 0.6988 (mtt180) cc_final: 0.6268 (mtm110) REVERT: O 146 MET cc_start: 0.7794 (OUTLIER) cc_final: 0.7327 (mmm) REVERT: P 13 LYS cc_start: 0.6613 (mtpp) cc_final: 0.6191 (mtpp) REVERT: P 43 ARG cc_start: 0.7130 (mtt180) cc_final: 0.6847 (mtm180) REVERT: P 75 GLU cc_start: 0.7832 (tm-30) cc_final: 0.7284 (tm-30) REVERT: P 84 SER cc_start: 0.7361 (p) cc_final: 0.7127 (p) REVERT: P 118 GLU cc_start: 0.8139 (tp30) cc_final: 0.7348 (tp30) REVERT: P 129 ARG cc_start: 0.7358 (mmm-85) cc_final: 0.7137 (mmm-85) REVERT: P 134 LYS cc_start: 0.7324 (mttt) cc_final: 0.6869 (mmmt) REVERT: P 171 ARG cc_start: 0.6617 (OUTLIER) cc_final: 0.6406 (ptt-90) REVERT: Q 60 TYR cc_start: 0.7969 (t80) cc_final: 0.7723 (t80) REVERT: Q 70 ARG cc_start: 0.7193 (mtp180) cc_final: 0.6856 (mtt90) REVERT: Q 112 LYS cc_start: 0.7922 (mmtp) cc_final: 0.7686 (mmmm) REVERT: Q 114 ILE cc_start: 0.7780 (mt) cc_final: 0.7507 (tt) REVERT: Q 116 LYS cc_start: 0.6965 (mttt) cc_final: 0.6753 (ttpp) REVERT: Q 174 MET cc_start: 0.5955 (mtp) cc_final: 0.5601 (mtp) REVERT: R 8 GLN cc_start: 0.7181 (tt0) cc_final: 0.6356 (pm20) REVERT: R 12 SER cc_start: 0.7522 (m) cc_final: 0.7061 (t) REVERT: R 41 LYS cc_start: 0.7904 (ttpt) cc_final: 0.7665 (mttm) REVERT: R 60 LYS cc_start: 0.6823 (tttt) cc_final: 0.6304 (ttmt) REVERT: R 64 GLU cc_start: 0.7276 (mt-10) cc_final: 0.7005 (mt-10) REVERT: R 73 GLU cc_start: 0.7386 (pm20) cc_final: 0.7038 (pm20) REVERT: R 74 LYS cc_start: 0.5609 (tttt) cc_final: 0.4866 (tppt) REVERT: R 90 SER cc_start: 0.8031 (m) cc_final: 0.7617 (p) REVERT: R 103 ASP cc_start: 0.7655 (OUTLIER) cc_final: 0.7433 (t70) REVERT: R 112 GLN cc_start: 0.7849 (tt0) cc_final: 0.7614 (tt0) REVERT: R 147 GLN cc_start: 0.6954 (mm110) cc_final: 0.6650 (mm-40) REVERT: R 152 SER cc_start: 0.8461 (t) cc_final: 0.8075 (p) REVERT: S 29 ARG cc_start: 0.7897 (ttp80) cc_final: 0.7510 (ptm160) REVERT: S 33 ILE cc_start: 0.6685 (pt) cc_final: 0.6299 (mt) REVERT: S 89 ILE cc_start: 0.7764 (tt) cc_final: 0.7447 (pt) REVERT: S 117 HIS cc_start: 0.6205 (OUTLIER) cc_final: 0.5986 (t-170) REVERT: S 127 LYS cc_start: 0.7578 (ttpp) cc_final: 0.6808 (mmtt) REVERT: S 136 LYS cc_start: 0.7786 (mttt) cc_final: 0.7188 (mtmt) REVERT: T 46 LYS cc_start: 0.8214 (ttpp) cc_final: 0.7953 (ptpp) REVERT: T 109 ARG cc_start: 0.6993 (ptm160) cc_final: 0.6790 (ptm160) REVERT: U 14 ARG cc_start: 0.7985 (ttp-110) cc_final: 0.7428 (ttp80) REVERT: U 34 LYS cc_start: 0.8112 (mmtp) cc_final: 0.7682 (mmtt) REVERT: U 66 LYS cc_start: 0.8008 (ptpt) cc_final: 0.7401 (mtmm) REVERT: U 74 LYS cc_start: 0.7236 (mttm) cc_final: 0.6735 (mmmt) REVERT: U 130 LYS cc_start: 0.7593 (ttmm) cc_final: 0.7184 (tttp) REVERT: V 19 ARG cc_start: 0.7793 (mtm180) cc_final: 0.7473 (mmm-85) REVERT: V 50 LYS cc_start: 0.7843 (mttt) cc_final: 0.7630 (mtmm) REVERT: V 52 LYS cc_start: 0.7841 (mttt) cc_final: 0.7600 (mtpp) REVERT: W 97 MET cc_start: 0.7474 (tpp) cc_final: 0.7113 (tpp) REVERT: W 98 LYS cc_start: 0.7682 (tttt) cc_final: 0.7300 (mmtm) REVERT: W 113 ARG cc_start: 0.7611 (mmm160) cc_final: 0.7143 (ttm-80) REVERT: W 120 LYS cc_start: 0.6974 (tttt) cc_final: 0.6763 (tttm) REVERT: X 6 GLN cc_start: 0.7003 (OUTLIER) cc_final: 0.6455 (mt0) REVERT: X 14 SER cc_start: 0.8285 (t) cc_final: 0.7958 (m) REVERT: X 24 SER cc_start: 0.8526 (t) cc_final: 0.8076 (p) REVERT: X 51 LYS cc_start: 0.6922 (ttpt) cc_final: 0.6516 (ttmm) REVERT: X 54 GLU cc_start: 0.7575 (mt-10) cc_final: 0.6758 (mm-30) REVERT: X 66 GLU cc_start: 0.8056 (pt0) cc_final: 0.7746 (tt0) REVERT: X 68 LYS cc_start: 0.7319 (ttmm) cc_final: 0.6710 (tttm) REVERT: X 71 LYS cc_start: 0.8011 (tttt) cc_final: 0.7611 (mtpp) REVERT: X 115 LYS cc_start: 0.7496 (tttt) cc_final: 0.7030 (tttp) REVERT: X 119 GLU cc_start: 0.7780 (mt-10) cc_final: 0.7425 (mt-10) REVERT: Y 56 MET cc_start: 0.6640 (mtp) cc_final: 0.6250 (mtm) REVERT: Y 80 MET cc_start: 0.7664 (ttm) cc_final: 0.7409 (tpt) REVERT: Y 82 THR cc_start: 0.8079 (m) cc_final: 0.7696 (p) REVERT: Y 83 ARG cc_start: 0.8193 (ttp-110) cc_final: 0.7649 (ptp-170) REVERT: Y 98 GLU cc_start: 0.5859 (OUTLIER) cc_final: 0.5570 (tp30) REVERT: Y 106 ASP cc_start: 0.6674 (m-30) cc_final: 0.6458 (m-30) REVERT: Y 144 LEU cc_start: 0.7292 (OUTLIER) cc_final: 0.6826 (tm) REVERT: Z 11 ARG cc_start: 0.7695 (OUTLIER) cc_final: 0.7020 (mmm160) REVERT: Z 27 LYS cc_start: 0.7407 (mttt) cc_final: 0.7077 (mtpp) REVERT: Z 88 GLU cc_start: 0.7813 (mm-30) cc_final: 0.7487 (pp20) REVERT: Z 91 GLU cc_start: 0.7410 (mt-10) cc_final: 0.7043 (mt-10) REVERT: Z 95 ASP cc_start: 0.5500 (OUTLIER) cc_final: 0.4401 (p0) REVERT: Z 118 LYS cc_start: 0.8178 (mtpp) cc_final: 0.7657 (mmtt) REVERT: Z 122 ILE cc_start: 0.7737 (mt) cc_final: 0.7457 (mt) REVERT: Z 124 LYS cc_start: 0.7725 (mttt) cc_final: 0.7065 (mtmt) REVERT: Z 130 LYS cc_start: 0.7935 (tttm) cc_final: 0.7296 (ptpp) REVERT: Z 133 GLU cc_start: 0.7127 (OUTLIER) cc_final: 0.6698 (tt0) REVERT: a 18 ARG cc_start: 0.7997 (tpp-160) cc_final: 0.7616 (tpp80) REVERT: a 29 LYS cc_start: 0.7074 (tttp) cc_final: 0.6830 (ttmt) REVERT: b 18 GLN cc_start: 0.7835 (pt0) cc_final: 0.6811 (mp10) REVERT: b 32 THR cc_start: 0.7793 (m) cc_final: 0.7388 (p) REVERT: b 41 LYS cc_start: 0.7013 (mttm) cc_final: 0.6754 (mmtp) REVERT: c 43 GLU cc_start: 0.6821 (OUTLIER) cc_final: 0.6447 (mp0) REVERT: c 52 MET cc_start: 0.8055 (mmt) cc_final: 0.7199 (mmm) REVERT: d 8 LYS cc_start: 0.8205 (tttt) cc_final: 0.7221 (tptp) REVERT: d 17 LYS cc_start: 0.7920 (mtpp) cc_final: 0.7315 (mtmm) REVERT: d 23 GLN cc_start: 0.8642 (mt0) cc_final: 0.8201 (mt0) REVERT: d 56 ASN cc_start: 0.8435 (m110) cc_final: 0.8118 (m110) REVERT: d 82 LYS cc_start: 0.6783 (mtpp) cc_final: 0.6364 (mmmt) REVERT: d 116 GLN cc_start: 0.7597 (mt0) cc_final: 0.7262 (tt0) REVERT: e 35 LEU cc_start: 0.8099 (mp) cc_final: 0.7835 (mt) REVERT: e 38 GLU cc_start: 0.7352 (pt0) cc_final: 0.7132 (pt0) REVERT: e 69 TYR cc_start: 0.7728 (m-80) cc_final: 0.7098 (m-80) REVERT: e 97 SER cc_start: 0.8531 (t) cc_final: 0.8148 (p) REVERT: e 110 SER cc_start: 0.8089 (t) cc_final: 0.7336 (p) REVERT: f 4 ARG cc_start: 0.7968 (OUTLIER) cc_final: 0.6285 (ptt-90) REVERT: f 29 LYS cc_start: 0.7465 (tttt) cc_final: 0.6953 (ttmt) REVERT: f 40 SER cc_start: 0.7702 (m) cc_final: 0.7459 (t) REVERT: f 62 LEU cc_start: 0.7313 (mt) cc_final: 0.6997 (mt) REVERT: g 5 ARG cc_start: 0.7547 (mtt90) cc_final: 0.7334 (mtt90) REVERT: g 28 LEU cc_start: 0.7846 (tp) cc_final: 0.7579 (tp) REVERT: g 83 LEU cc_start: 0.7746 (OUTLIER) cc_final: 0.7318 (pt) REVERT: g 86 LYS cc_start: 0.6880 (ttmt) cc_final: 0.6602 (tttp) REVERT: g 107 LYS cc_start: 0.7176 (mttt) cc_final: 0.6913 (mmmt) REVERT: h 29 LYS cc_start: 0.7297 (ttpt) cc_final: 0.6350 (mmtp) REVERT: h 59 LYS cc_start: 0.8198 (mttt) cc_final: 0.7784 (ttmm) REVERT: h 68 ARG cc_start: 0.7240 (tpp-160) cc_final: 0.6972 (mmp80) REVERT: i 17 LYS cc_start: 0.8212 (mttt) cc_final: 0.7948 (mttm) REVERT: i 32 THR cc_start: 0.8491 (m) cc_final: 0.7991 (p) REVERT: i 60 HIS cc_start: 0.8480 (m-70) cc_final: 0.8217 (m90) REVERT: i 67 CYS cc_start: 0.8869 (OUTLIER) cc_final: 0.8429 (t) REVERT: i 72 ASP cc_start: 0.7884 (t0) cc_final: 0.7391 (t0) REVERT: i 73 MET cc_start: 0.8192 (mmp) cc_final: 0.7972 (mmm) REVERT: j 17 ARG cc_start: 0.7056 (ttp80) cc_final: 0.6829 (ttp-170) REVERT: k 17 GLN cc_start: 0.7070 (mt0) cc_final: 0.6678 (tp40) REVERT: k 36 ARG cc_start: 0.6910 (OUTLIER) cc_final: 0.6220 (ptp-170) REVERT: l 92 GLU cc_start: 0.7398 (mt-10) cc_final: 0.7132 (mt-10) REVERT: n 16 LYS cc_start: 0.8113 (mttt) cc_final: 0.7736 (mtpp) REVERT: n 24 LYS cc_start: 0.7228 (mttt) cc_final: 0.6693 (mttp) REVERT: n 32 LYS cc_start: 0.7554 (mttt) cc_final: 0.7243 (mtmm) REVERT: n 61 LYS cc_start: 0.7264 (mtmm) cc_final: 0.6632 (mtpp) REVERT: n 70 LEU cc_start: 0.7507 (mp) cc_final: 0.7132 (mp) REVERT: n 92 GLU cc_start: 0.7545 (pt0) cc_final: 0.7220 (pt0) REVERT: o 6 LYS cc_start: 0.7515 (tttm) cc_final: 0.7133 (ttpt) REVERT: o 7 LYS cc_start: 0.7094 (ptpt) cc_final: 0.6633 (ptpt) REVERT: o 58 ARG cc_start: 0.7438 (ttt-90) cc_final: 0.7051 (ttt-90) REVERT: p 13 ARG cc_start: 0.8063 (ttm170) cc_final: 0.7613 (tpp80) REVERT: p 19 ARG cc_start: 0.6814 (mtt-85) cc_final: 0.6580 (mmt-90) REVERT: p 29 GLU cc_start: 0.7561 (pm20) cc_final: 0.7317 (pm20) REVERT: p 30 ARG cc_start: 0.7957 (mtp180) cc_final: 0.7585 (mtm110) REVERT: p 31 MET cc_start: 0.7350 (mmm) cc_final: 0.6871 (mmp) REVERT: p 59 ASN cc_start: 0.7411 (m-40) cc_final: 0.7014 (m110) REVERT: p 61 CYS cc_start: 0.8889 (p) cc_final: 0.8584 (p) REVERT: p 72 ARG cc_start: 0.6487 (mmt90) cc_final: 0.5840 (mmt90) REVERT: p 74 MET cc_start: 0.8749 (ptp) cc_final: 0.7867 (ptt) REVERT: p 84 ARG cc_start: 0.6799 (mtt180) cc_final: 0.6563 (mmm-85) REVERT: p 92 GLU cc_start: 0.6255 (mm-30) cc_final: 0.6051 (mm-30) REVERT: p 109 LYS cc_start: 0.7696 (ptmt) cc_final: 0.7356 (tptt) outliers start: 259 outliers final: 145 residues processed: 1606 average time/residue: 1.2726 time to fit residues: 3342.3779 Evaluate side-chains 1542 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 177 poor density : 1365 time to evaluate : 5.667 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 97 THR Chi-restraints excluded: chain A residue 193 ARG Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 10 ARG Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 168 THR Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 209 THR Chi-restraints excluded: chain B residue 214 ILE Chi-restraints excluded: chain B residue 217 ILE Chi-restraints excluded: chain B residue 243 ARG Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 96 CYS Chi-restraints excluded: chain C residue 110 ARG Chi-restraints excluded: chain C residue 291 ASP Chi-restraints excluded: chain C residue 292 LEU Chi-restraints excluded: chain C residue 401 LYS Chi-restraints excluded: chain D residue 68 THR Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 92 LEU Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain D residue 176 ILE Chi-restraints excluded: chain D residue 196 GLU Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain F residue 18 VAL Chi-restraints excluded: chain F residue 54 LEU Chi-restraints excluded: chain F residue 160 LYS Chi-restraints excluded: chain F residue 190 TYR Chi-restraints excluded: chain F residue 246 ARG Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 75 ARG Chi-restraints excluded: chain G residue 161 LEU Chi-restraints excluded: chain G residue 189 CYS Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 27 VAL Chi-restraints excluded: chain H residue 43 VAL Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 86 LYS Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 184 SER Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 63 GLU Chi-restraints excluded: chain I residue 96 VAL Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 178 LYS Chi-restraints excluded: chain J residue 115 ILE Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 66 LEU Chi-restraints excluded: chain K residue 68 VAL Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 121 LYS Chi-restraints excluded: chain K residue 168 CYS Chi-restraints excluded: chain K residue 177 GLU Chi-restraints excluded: chain K residue 180 PHE Chi-restraints excluded: chain L residue 4 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 21 ASP Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 57 ILE Chi-restraints excluded: chain L residue 75 LEU Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 128 LYS Chi-restraints excluded: chain M residue 10 LEU Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 29 GLU Chi-restraints excluded: chain M residue 37 HIS Chi-restraints excluded: chain M residue 60 VAL Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 161 GLU Chi-restraints excluded: chain M residue 185 LEU Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 179 GLU Chi-restraints excluded: chain N residue 188 SER Chi-restraints excluded: chain N residue 240 ARG Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 48 SER Chi-restraints excluded: chain O residue 63 CYS Chi-restraints excluded: chain O residue 98 LEU Chi-restraints excluded: chain O residue 113 LEU Chi-restraints excluded: chain O residue 125 VAL Chi-restraints excluded: chain O residue 130 LYS Chi-restraints excluded: chain O residue 135 THR Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain P residue 133 SER Chi-restraints excluded: chain P residue 171 ARG Chi-restraints excluded: chain Q residue 49 ILE Chi-restraints excluded: chain Q residue 133 ASN Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 46 SER Chi-restraints excluded: chain R residue 53 LYS Chi-restraints excluded: chain R residue 65 ILE Chi-restraints excluded: chain R residue 81 ASN Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 103 ASP Chi-restraints excluded: chain R residue 165 THR Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 172 VAL Chi-restraints excluded: chain S residue 35 LYS Chi-restraints excluded: chain S residue 85 ILE Chi-restraints excluded: chain S residue 117 HIS Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 106 ASP Chi-restraints excluded: chain V residue 59 THR Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 111 ASP Chi-restraints excluded: chain X residue 6 GLN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 55 VAL Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 98 GLU Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Z residue 11 ARG Chi-restraints excluded: chain Z residue 59 ARG Chi-restraints excluded: chain Z residue 75 VAL Chi-restraints excluded: chain Z residue 95 ASP Chi-restraints excluded: chain Z residue 116 LEU Chi-restraints excluded: chain Z residue 133 GLU Chi-restraints excluded: chain a residue 8 THR Chi-restraints excluded: chain b residue 25 LYS Chi-restraints excluded: chain c residue 43 GLU Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 88 ASN Chi-restraints excluded: chain c residue 112 LEU Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 16 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 77 LEU Chi-restraints excluded: chain d residue 92 THR Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 37 LEU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain f residue 4 ARG Chi-restraints excluded: chain f residue 5 LEU Chi-restraints excluded: chain f residue 34 ASN Chi-restraints excluded: chain f residue 71 THR Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 47 VAL Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 81 ASN Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain h residue 30 LEU Chi-restraints excluded: chain h residue 62 THR Chi-restraints excluded: chain i residue 36 THR Chi-restraints excluded: chain i residue 67 CYS Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 14 THR Chi-restraints excluded: chain j residue 55 THR Chi-restraints excluded: chain k residue 3 SER Chi-restraints excluded: chain k residue 13 LEU Chi-restraints excluded: chain k residue 36 ARG Chi-restraints excluded: chain k residue 41 ARG Chi-restraints excluded: chain n residue 26 SER Chi-restraints excluded: chain n residue 37 VAL Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 52 VAL Chi-restraints excluded: chain o residue 70 THR Chi-restraints excluded: chain p residue 26 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 935 random chunks: chunk 752 optimal weight: 8.9990 chunk 513 optimal weight: 4.9990 chunk 13 optimal weight: 10.0000 chunk 672 optimal weight: 6.9990 chunk 372 optimal weight: 8.9990 chunk 771 optimal weight: 3.9990 chunk 624 optimal weight: 0.5980 chunk 1 optimal weight: 8.9990 chunk 461 optimal weight: 8.9990 chunk 811 optimal weight: 0.9980 chunk 228 optimal weight: 10.0000 overall best weight: 3.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 55 HIS ** B 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 318 ASN C 353 GLN D 232 ASN E 185 ASN F 233 HIS G 72 GLN G 80 GLN G 225 GLN I 73 ASN I 133 GLN ** J 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 39 GLN K 65 ASN K 149 ASN L 89 ASN M 37 HIS ** O 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 127 ASN S 117 HIS V 49 GLN ** f 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 20 GLN g 65 GLN i 33 GLN j 65 GLN l 87 GLN n 53 GLN p 15 HIS Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7484 moved from start: 0.3332 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.092 130701 Z= 0.332 Angle : 0.661 14.365 192312 Z= 0.337 Chirality : 0.040 0.326 24116 Planarity : 0.005 0.065 11934 Dihedral : 23.004 179.642 58969 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 7.75 Ramachandran Plot: Outliers : 0.53 % Allowed : 6.17 % Favored : 93.30 % Rotamer: Outliers : 6.22 % Allowed : 19.56 % Favored : 74.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.14 % 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: -1.24 (0.10), residues: 6041 helix: 0.32 (0.12), residues: 1975 sheet: -1.33 (0.16), residues: 897 loop : -1.40 (0.10), residues: 3169 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP M 121 HIS 0.009 0.001 HIS E 189 PHE 0.021 0.002 PHE C 386 TYR 0.026 0.002 TYR G 188 ARG 0.013 0.001 ARG Q 125 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1727 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 331 poor density : 1396 time to evaluate : 5.827 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: A 10 LYS cc_start: 0.8699 (mttt) cc_final: 0.8440 (mmmm) REVERT: A 28 LYS cc_start: 0.6983 (mttm) cc_final: 0.6424 (mmtm) REVERT: A 38 ARG cc_start: 0.7300 (mmt-90) cc_final: 0.6924 (mmm160) REVERT: A 46 LYS cc_start: 0.7909 (mmtp) cc_final: 0.7455 (mmtt) REVERT: A 70 LYS cc_start: 0.7570 (pttt) cc_final: 0.7301 (ptpt) REVERT: A 76 MET cc_start: 0.8105 (mtm) cc_final: 0.7668 (mtm) REVERT: A 109 GLU cc_start: 0.7933 (pm20) cc_final: 0.7642 (mp0) REVERT: A 133 TYR cc_start: 0.8369 (p90) cc_final: 0.7688 (p90) REVERT: A 147 ARG cc_start: 0.7162 (ttm110) cc_final: 0.6917 (ttm110) REVERT: A 155 ARG cc_start: 0.8140 (mtt-85) cc_final: 0.7938 (mtt180) REVERT: A 223 SER cc_start: 0.8406 (m) cc_final: 0.7715 (p) REVERT: A 247 ARG cc_start: 0.6674 (mtt180) cc_final: 0.6243 (ptp-110) REVERT: B 7 GLU cc_start: 0.4926 (OUTLIER) cc_final: 0.3375 (mm-30) REVERT: B 10 ARG cc_start: 0.8241 (OUTLIER) cc_final: 0.6750 (ttt90) REVERT: B 24 ARG cc_start: 0.8096 (ptp-110) cc_final: 0.7504 (ptp-110) REVERT: B 39 LYS cc_start: 0.7435 (mmtt) cc_final: 0.7041 (mmtm) REVERT: B 59 GLU cc_start: 0.7674 (tt0) cc_final: 0.6520 (tp30) REVERT: B 60 LEU cc_start: 0.8432 (OUTLIER) cc_final: 0.7374 (tp) REVERT: B 71 GLU cc_start: 0.7124 (mp0) cc_final: 0.6645 (mp0) REVERT: B 109 HIS cc_start: 0.7818 (m-70) cc_final: 0.7337 (t70) REVERT: B 121 ASN cc_start: 0.8445 (m-40) cc_final: 0.8100 (m-40) REVERT: B 144 GLU cc_start: 0.7951 (mt-10) cc_final: 0.7236 (tm-30) REVERT: B 173 LYS cc_start: 0.7542 (mptt) cc_final: 0.7075 (mtmt) REVERT: B 196 LYS cc_start: 0.8057 (mttt) cc_final: 0.7604 (ttmm) REVERT: B 210 GLU cc_start: 0.7878 (mt-10) cc_final: 0.7293 (mp0) REVERT: B 243 ARG cc_start: 0.7147 (OUTLIER) cc_final: 0.6800 (mtt-85) REVERT: B 247 LYS cc_start: 0.8197 (pttt) cc_final: 0.7855 (pttp) REVERT: B 277 MET cc_start: 0.7385 (ptp) cc_final: 0.7086 (mtp) REVERT: B 374 GLU cc_start: 0.8013 (tt0) cc_final: 0.7730 (tm-30) REVERT: C 12 LYS cc_start: 0.7006 (mmtt) cc_final: 0.6356 (tttm) REVERT: C 65 GLU cc_start: 0.7290 (mt-10) cc_final: 0.6993 (tt0) REVERT: C 71 ARG cc_start: 0.7890 (mtp85) cc_final: 0.7175 (mtm180) REVERT: C 120 LYS cc_start: 0.7446 (OUTLIER) cc_final: 0.6343 (mtmt) REVERT: C 138 MET cc_start: 0.7664 (ttt) cc_final: 0.7238 (mmm) REVERT: C 157 LYS cc_start: 0.7562 (mttt) cc_final: 0.7161 (mmtm) REVERT: C 166 GLU cc_start: 0.6834 (mt-10) cc_final: 0.6557 (mm-30) REVERT: C 181 GLU cc_start: 0.7093 (tp30) cc_final: 0.6408 (tm-30) REVERT: C 214 GLU cc_start: 0.7474 (pt0) cc_final: 0.7071 (pm20) REVERT: C 237 ASN cc_start: 0.8121 (p0) cc_final: 0.7560 (p0) REVERT: C 267 ARG cc_start: 0.7639 (tpt170) cc_final: 0.7314 (mmm-85) REVERT: C 294 ARG cc_start: 0.7982 (mmm-85) cc_final: 0.7688 (mmm160) REVERT: C 326 HIS cc_start: 0.6557 (OUTLIER) cc_final: 0.6319 (t-170) REVERT: C 331 ARG cc_start: 0.7298 (ttp-170) cc_final: 0.6918 (ttp-170) REVERT: C 344 ARG cc_start: 0.5762 (mtp85) cc_final: 0.5375 (mtp85) REVERT: C 360 LYS cc_start: 0.7234 (ttmm) cc_final: 0.6888 (ptpt) REVERT: C 361 LYS cc_start: 0.6640 (ttpp) cc_final: 0.5712 (tppt) REVERT: C 383 ARG cc_start: 0.6540 (mtt90) cc_final: 0.6338 (mtt90) REVERT: D 61 ILE cc_start: 0.7248 (mm) cc_final: 0.6845 (mm) REVERT: D 62 CYS cc_start: 0.8242 (t) cc_final: 0.7852 (m) REVERT: D 79 GLU cc_start: 0.8041 (mt-10) cc_final: 0.7497 (mt-10) REVERT: D 82 GLU cc_start: 0.7585 (mt-10) cc_final: 0.7257 (mt-10) REVERT: D 85 ARG cc_start: 0.7360 (ttm170) cc_final: 0.6987 (ttt-90) REVERT: D 120 GLU cc_start: 0.7880 (mt-10) cc_final: 0.7572 (tm-30) REVERT: D 139 ARG cc_start: 0.6160 (OUTLIER) cc_final: 0.5910 (mtm180) REVERT: D 151 ARG cc_start: 0.6906 (OUTLIER) cc_final: 0.6574 (ttt-90) REVERT: D 177 LYS cc_start: 0.6336 (mtmt) cc_final: 0.6130 (mtmm) REVERT: D 196 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7438 (pm20) REVERT: D 215 LYS cc_start: 0.7485 (tttt) cc_final: 0.7220 (tttp) REVERT: D 222 TYR cc_start: 0.5332 (t80) cc_final: 0.5089 (t80) REVERT: D 230 ILE cc_start: 0.7055 (mt) cc_final: 0.6835 (mt) REVERT: D 289 LYS cc_start: 0.5723 (tttt) cc_final: 0.4880 (tptt) REVERT: E 79 ASN cc_start: 0.7579 (m110) cc_final: 0.7364 (m-40) REVERT: E 89 ARG cc_start: 0.8333 (mmt90) cc_final: 0.7992 (mmm-85) REVERT: E 104 ASP cc_start: 0.7658 (m-30) cc_final: 0.7146 (m-30) REVERT: E 109 LYS cc_start: 0.7630 (mttt) cc_final: 0.6997 (mmtt) REVERT: F 41 GLU cc_start: 0.7087 (tt0) cc_final: 0.6636 (mm-30) REVERT: F 46 LYS cc_start: 0.6753 (tttt) cc_final: 0.6016 (tppt) REVERT: F 50 GLN cc_start: 0.7913 (tt0) cc_final: 0.7399 (mm-40) REVERT: F 78 GLU cc_start: 0.7666 (tt0) cc_final: 0.7355 (mt-10) REVERT: F 88 GLU cc_start: 0.7951 (pt0) cc_final: 0.7357 (mp0) REVERT: F 90 GLU cc_start: 0.8130 (mt-10) cc_final: 0.7346 (mt-10) REVERT: F 135 GLU cc_start: 0.7230 (OUTLIER) cc_final: 0.6584 (tp30) REVERT: F 144 ILE cc_start: 0.7708 (OUTLIER) cc_final: 0.7332 (pt) REVERT: F 168 LYS cc_start: 0.7892 (mptt) cc_final: 0.7272 (ptpp) REVERT: F 180 ASN cc_start: 0.7132 (m-40) cc_final: 0.6748 (m-40) REVERT: F 189 LYS cc_start: 0.8319 (mttt) cc_final: 0.7932 (mmtm) REVERT: F 242 ASP cc_start: 0.8136 (m-30) cc_final: 0.7868 (m-30) REVERT: G 40 PHE cc_start: 0.6403 (m-80) cc_final: 0.6144 (m-80) REVERT: G 75 ARG cc_start: 0.8098 (OUTLIER) cc_final: 0.7838 (ttm-80) REVERT: G 79 MET cc_start: 0.7424 (ttp) cc_final: 0.7127 (mmm) REVERT: G 105 ARG cc_start: 0.7651 (ptm160) cc_final: 0.7288 (ttm-80) REVERT: G 109 LYS cc_start: 0.8135 (mmtp) cc_final: 0.7928 (mtmm) REVERT: G 113 GLU cc_start: 0.7804 (pm20) cc_final: 0.6608 (pt0) REVERT: G 117 GLU cc_start: 0.7503 (tt0) cc_final: 0.6778 (tm-30) REVERT: G 119 LYS cc_start: 0.7364 (ttmt) cc_final: 0.7077 (mmtp) REVERT: G 120 GLN cc_start: 0.7821 (mt0) cc_final: 0.7175 (mm-40) REVERT: G 142 MET cc_start: 0.8691 (ptp) cc_final: 0.8312 (ptt) REVERT: G 172 GLU cc_start: 0.8316 (mt-10) cc_final: 0.7911 (mp0) REVERT: G 175 CYS cc_start: 0.7421 (m) cc_final: 0.6943 (m) REVERT: G 181 CYS cc_start: 0.8069 (m) cc_final: 0.7818 (m) REVERT: G 219 GLN cc_start: 0.7341 (tt0) cc_final: 0.6991 (tp40) REVERT: G 238 GLU cc_start: 0.7992 (mt-10) cc_final: 0.7215 (mp0) REVERT: G 241 ARG cc_start: 0.7423 (ptm-80) cc_final: 0.6770 (ptt90) REVERT: G 260 GLU cc_start: 0.7405 (mt-10) cc_final: 0.6680 (mp0) REVERT: G 271 MET cc_start: 0.6196 (mmp) cc_final: 0.5843 (mmm) REVERT: H 23 ARG cc_start: 0.6697 (OUTLIER) cc_final: 0.5489 (mmt-90) REVERT: H 44 ASP cc_start: 0.6681 (t70) cc_final: 0.5754 (t70) REVERT: H 57 GLU cc_start: 0.7548 (OUTLIER) cc_final: 0.6409 (pm20) REVERT: H 84 MET cc_start: 0.6777 (tpp) cc_final: 0.6419 (mmm) REVERT: H 91 MET cc_start: 0.7520 (mtp) cc_final: 0.7042 (mtp) REVERT: H 95 TYR cc_start: 0.7657 (p90) cc_final: 0.6016 (p90) REVERT: H 98 PHE cc_start: 0.7408 (m-80) cc_final: 0.6927 (m-80) REVERT: H 126 LYS cc_start: 0.7297 (tppt) cc_final: 0.7046 (tppt) REVERT: H 127 MET cc_start: 0.7446 (mmt) cc_final: 0.7050 (mmt) REVERT: I 21 ARG cc_start: 0.7298 (ptt180) cc_final: 0.6761 (ptt-90) REVERT: I 45 GLU cc_start: 0.6961 (mp0) cc_final: 0.6601 (pt0) REVERT: I 57 TYR cc_start: 0.7381 (t80) cc_final: 0.6910 (t80) REVERT: I 116 ARG cc_start: 0.7404 (OUTLIER) cc_final: 0.7109 (mtt180) REVERT: I 130 ASP cc_start: 0.7582 (t70) cc_final: 0.7128 (t0) REVERT: I 175 LYS cc_start: 0.7874 (tttt) cc_final: 0.7339 (tptp) REVERT: I 177 THR cc_start: 0.7667 (m) cc_final: 0.7286 (p) REVERT: J 10 MET cc_start: 0.7196 (OUTLIER) cc_final: 0.6979 (ttm) REVERT: J 14 ARG cc_start: 0.6703 (ptt90) cc_final: 0.6157 (ptt90) REVERT: J 26 GLU cc_start: 0.6612 (pm20) cc_final: 0.6193 (mm-30) REVERT: J 31 LEU cc_start: 0.5571 (tp) cc_final: 0.5171 (mt) REVERT: J 50 LYS cc_start: 0.7226 (mttp) cc_final: 0.6870 (ttmm) REVERT: J 83 LYS cc_start: 0.6659 (ttpp) cc_final: 0.5891 (tptt) REVERT: J 91 GLU cc_start: 0.7777 (OUTLIER) cc_final: 0.7572 (tm-30) REVERT: J 109 GLU cc_start: 0.7117 (mp0) cc_final: 0.6861 (tt0) REVERT: J 118 ASP cc_start: 0.5331 (m-30) cc_final: 0.5099 (t0) REVERT: J 126 MET cc_start: 0.6556 (ttm) cc_final: 0.6247 (ttp) REVERT: J 152 SER cc_start: 0.8383 (t) cc_final: 0.7962 (p) REVERT: K 3 SER cc_start: 0.8037 (p) cc_final: 0.7726 (m) REVERT: K 4 LYS cc_start: 0.7379 (mptt) cc_final: 0.7095 (mppt) REVERT: K 6 ASN cc_start: 0.8381 (m110) cc_final: 0.7941 (m110) REVERT: K 19 ARG cc_start: 0.7798 (mmt180) cc_final: 0.7402 (ttp-170) REVERT: K 36 LEU cc_start: 0.7502 (mt) cc_final: 0.7111 (mp) REVERT: K 37 ARG cc_start: 0.7005 (ttm110) cc_final: 0.6756 (mtm-85) REVERT: K 52 LEU cc_start: 0.7238 (OUTLIER) cc_final: 0.6788 (pp) REVERT: K 97 ASP cc_start: 0.8801 (t0) cc_final: 0.8273 (t0) REVERT: K 177 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7345 (tp30) REVERT: K 180 PHE cc_start: 0.6148 (OUTLIER) cc_final: 0.4802 (p90) REVERT: L 17 GLN cc_start: 0.7069 (mt0) cc_final: 0.6821 (mt0) REVERT: L 60 THR cc_start: 0.7857 (m) cc_final: 0.7489 (m) REVERT: L 90 GLN cc_start: 0.6721 (mm-40) cc_final: 0.6317 (mm110) REVERT: M 5 LYS cc_start: 0.7321 (tptm) cc_final: 0.6842 (tppp) REVERT: M 53 TYR cc_start: 0.8233 (t80) cc_final: 0.7986 (t80) REVERT: M 85 LYS cc_start: 0.8410 (ttpp) cc_final: 0.8109 (tttp) REVERT: M 195 LYS cc_start: 0.6977 (tttt) cc_final: 0.6766 (ttpp) REVERT: M 196 ARG cc_start: 0.6989 (OUTLIER) cc_final: 0.5761 (ptp-170) REVERT: N 70 LYS cc_start: 0.7660 (mtpp) cc_final: 0.7223 (mmtm) REVERT: N 92 GLU cc_start: 0.7778 (mt-10) cc_final: 0.6997 (mt-10) REVERT: N 106 ASP cc_start: 0.7950 (m-30) cc_final: 0.7740 (m-30) REVERT: N 119 LYS cc_start: 0.7422 (mttt) cc_final: 0.7125 (mtpp) REVERT: N 122 ARG cc_start: 0.7414 (mmt90) cc_final: 0.6726 (tpt90) REVERT: N 125 ARG cc_start: 0.7993 (mtp-110) cc_final: 0.7692 (mtm110) REVERT: N 196 LYS cc_start: 0.6947 (tttp) cc_final: 0.6495 (ttpt) REVERT: N 210 GLN cc_start: 0.7183 (mm110) cc_final: 0.6667 (mm110) REVERT: N 239 GLU cc_start: 0.8077 (tt0) cc_final: 0.7782 (tm-30) REVERT: N 240 ARG cc_start: 0.7820 (OUTLIER) cc_final: 0.7392 (tmm160) REVERT: O 61 LYS cc_start: 0.8060 (mttt) cc_final: 0.7783 (mttp) REVERT: O 63 CYS cc_start: 0.8288 (OUTLIER) cc_final: 0.7828 (p) REVERT: O 83 LYS cc_start: 0.7770 (mmmt) cc_final: 0.7351 (mtpt) REVERT: O 109 GLU cc_start: 0.6648 (mm-30) cc_final: 0.6438 (mm-30) REVERT: O 110 MET cc_start: 0.8098 (mmm) cc_final: 0.6732 (mtt) REVERT: O 134 ARG cc_start: 0.8244 (mtt180) cc_final: 0.7663 (ttm110) REVERT: O 141 ARG cc_start: 0.7156 (mtt180) cc_final: 0.6379 (mtm110) REVERT: O 146 MET cc_start: 0.7823 (OUTLIER) cc_final: 0.7479 (mmm) REVERT: P 8 ASN cc_start: 0.7458 (p0) cc_final: 0.7177 (p0) REVERT: P 12 LYS cc_start: 0.7014 (mtmm) cc_final: 0.6236 (mmmt) REVERT: P 13 LYS cc_start: 0.6711 (mtpp) cc_final: 0.6197 (mtpp) REVERT: P 22 GLN cc_start: 0.8471 (OUTLIER) cc_final: 0.7952 (mp10) REVERT: P 43 ARG cc_start: 0.7346 (mtt180) cc_final: 0.7067 (mtm180) REVERT: P 75 GLU cc_start: 0.7923 (tm-30) cc_final: 0.7517 (mm-30) REVERT: P 84 SER cc_start: 0.7283 (p) cc_final: 0.7042 (p) REVERT: P 118 GLU cc_start: 0.8158 (tp30) cc_final: 0.7433 (tp30) REVERT: P 134 LYS cc_start: 0.7456 (mttt) cc_final: 0.7088 (mmmt) REVERT: Q 60 TYR cc_start: 0.8045 (t80) cc_final: 0.7721 (t80) REVERT: Q 61 ARG cc_start: 0.7760 (OUTLIER) cc_final: 0.7548 (mtm110) REVERT: Q 70 ARG cc_start: 0.7265 (mtp180) cc_final: 0.6992 (mtt90) REVERT: Q 112 LYS cc_start: 0.7998 (mmtp) cc_final: 0.7763 (mmmm) REVERT: Q 114 ILE cc_start: 0.7780 (mt) cc_final: 0.7537 (tt) REVERT: Q 116 LYS cc_start: 0.7107 (mttt) cc_final: 0.6865 (ttpp) REVERT: Q 174 MET cc_start: 0.5984 (mtp) cc_final: 0.5652 (mtp) REVERT: R 8 GLN cc_start: 0.7305 (tt0) cc_final: 0.6465 (pm20) REVERT: R 41 LYS cc_start: 0.7834 (ttpt) cc_final: 0.7536 (mttm) REVERT: R 60 LYS cc_start: 0.7008 (tttt) cc_final: 0.6521 (ttmt) REVERT: R 73 GLU cc_start: 0.7333 (pm20) cc_final: 0.7091 (pm20) REVERT: R 74 LYS cc_start: 0.5721 (tttt) cc_final: 0.5012 (tppt) REVERT: R 103 ASP cc_start: 0.7725 (OUTLIER) cc_final: 0.7475 (t70) REVERT: R 152 SER cc_start: 0.8417 (t) cc_final: 0.7817 (p) REVERT: S 4 SER cc_start: 0.7698 (m) cc_final: 0.7432 (p) REVERT: S 29 ARG cc_start: 0.7963 (ttp80) cc_final: 0.7634 (ptm160) REVERT: S 33 ILE cc_start: 0.7257 (pt) cc_final: 0.6865 (mt) REVERT: S 89 ILE cc_start: 0.7631 (tt) cc_final: 0.7380 (pt) REVERT: S 113 ASP cc_start: 0.7244 (OUTLIER) cc_final: 0.6773 (m-30) REVERT: S 117 HIS cc_start: 0.6651 (OUTLIER) cc_final: 0.6333 (t-170) REVERT: S 127 LYS cc_start: 0.7425 (ttpp) cc_final: 0.6631 (mmtt) REVERT: S 136 LYS cc_start: 0.7889 (mttt) cc_final: 0.7480 (mtpt) REVERT: T 27 LYS cc_start: 0.6974 (mtpt) cc_final: 0.6561 (mmtt) REVERT: U 14 ARG cc_start: 0.8109 (ttp-110) cc_final: 0.7581 (ttp80) REVERT: U 34 LYS cc_start: 0.8188 (mmtp) cc_final: 0.7732 (mmtt) REVERT: U 66 LYS cc_start: 0.7970 (ptpt) cc_final: 0.7404 (mtmm) REVERT: U 74 LYS cc_start: 0.7220 (mttm) cc_final: 0.6645 (mtmm) REVERT: U 93 TYR cc_start: 0.8251 (p90) cc_final: 0.7695 (p90) REVERT: V 19 ARG cc_start: 0.7821 (mtm180) cc_final: 0.7515 (mmm-85) REVERT: V 50 LYS cc_start: 0.7814 (mttt) cc_final: 0.7601 (mtmm) REVERT: W 57 LYS cc_start: 0.8288 (OUTLIER) cc_final: 0.8048 (mttm) REVERT: W 97 MET cc_start: 0.7267 (tpp) cc_final: 0.6966 (tpp) REVERT: W 98 LYS cc_start: 0.7607 (tttt) cc_final: 0.7254 (mmtm) REVERT: W 113 ARG cc_start: 0.7832 (mmm160) cc_final: 0.7317 (tpp-160) REVERT: W 120 LYS cc_start: 0.7015 (tttt) cc_final: 0.6759 (tttm) REVERT: X 6 GLN cc_start: 0.7128 (OUTLIER) cc_final: 0.6702 (pm20) REVERT: X 14 SER cc_start: 0.8233 (t) cc_final: 0.7917 (m) REVERT: X 24 SER cc_start: 0.8380 (t) cc_final: 0.7842 (p) REVERT: X 51 LYS cc_start: 0.7034 (ttpt) cc_final: 0.6506 (ttmm) REVERT: X 54 GLU cc_start: 0.7580 (mt-10) cc_final: 0.6770 (mm-30) REVERT: X 66 GLU cc_start: 0.8137 (pt0) cc_final: 0.7738 (tt0) REVERT: X 68 LYS cc_start: 0.7540 (ttmm) cc_final: 0.7019 (tttm) REVERT: X 71 LYS cc_start: 0.8003 (tttt) cc_final: 0.7625 (mtpp) REVERT: X 115 LYS cc_start: 0.7581 (tttt) cc_final: 0.7171 (tttp) REVERT: X 119 GLU cc_start: 0.7769 (mt-10) cc_final: 0.7427 (mt-10) REVERT: Y 80 MET cc_start: 0.7819 (ttm) cc_final: 0.7487 (tpt) REVERT: Y 82 THR cc_start: 0.8194 (m) cc_final: 0.7774 (p) REVERT: Y 83 ARG cc_start: 0.8200 (ttp-110) cc_final: 0.7734 (ptp-170) REVERT: Y 98 GLU cc_start: 0.6260 (OUTLIER) cc_final: 0.5769 (tp30) REVERT: Y 144 LEU cc_start: 0.7535 (OUTLIER) cc_final: 0.7030 (tm) REVERT: Z 11 ARG cc_start: 0.7687 (OUTLIER) cc_final: 0.7044 (mmm160) REVERT: Z 26 ARG cc_start: 0.8506 (OUTLIER) cc_final: 0.7803 (mmt90) REVERT: Z 27 LYS cc_start: 0.7444 (mttt) cc_final: 0.7110 (mtpp) REVERT: Z 88 GLU cc_start: 0.7721 (mm-30) cc_final: 0.7383 (pp20) REVERT: Z 91 GLU cc_start: 0.7546 (mt-10) cc_final: 0.7124 (mt-10) REVERT: Z 118 LYS cc_start: 0.8206 (mtpp) cc_final: 0.7670 (mmtt) REVERT: Z 122 ILE cc_start: 0.7863 (OUTLIER) cc_final: 0.7559 (mt) REVERT: Z 124 LYS cc_start: 0.7760 (mttt) cc_final: 0.7077 (mtmt) REVERT: a 18 ARG cc_start: 0.8039 (tpp-160) cc_final: 0.7279 (ttm170) REVERT: a 23 LYS cc_start: 0.8119 (tppp) cc_final: 0.7914 (tppp) REVERT: b 18 GLN cc_start: 0.7829 (pt0) cc_final: 0.6832 (mp10) REVERT: c 43 GLU cc_start: 0.6927 (OUTLIER) cc_final: 0.6519 (mp0) REVERT: d 8 LYS cc_start: 0.8220 (tttt) cc_final: 0.7299 (tptp) REVERT: d 17 LYS cc_start: 0.7916 (mtpp) cc_final: 0.7333 (mtmm) REVERT: d 23 GLN cc_start: 0.8723 (mt0) cc_final: 0.8265 (mt0) REVERT: d 82 LYS cc_start: 0.6858 (mtpp) cc_final: 0.6459 (mmmt) REVERT: e 38 GLU cc_start: 0.7417 (pt0) cc_final: 0.7093 (pt0) REVERT: e 47 GLN cc_start: 0.8435 (tt0) cc_final: 0.8109 (tp40) REVERT: e 69 TYR cc_start: 0.7678 (m-80) cc_final: 0.7036 (m-80) REVERT: e 97 SER cc_start: 0.8422 (t) cc_final: 0.8063 (p) REVERT: e 98 SER cc_start: 0.8015 (t) cc_final: 0.7699 (p) REVERT: e 110 SER cc_start: 0.8060 (t) cc_final: 0.7166 (p) REVERT: f 4 ARG cc_start: 0.8235 (OUTLIER) cc_final: 0.6620 (ptt-90) REVERT: f 29 LYS cc_start: 0.7537 (tttt) cc_final: 0.6942 (ttpt) REVERT: f 40 SER cc_start: 0.7702 (m) cc_final: 0.7408 (t) REVERT: f 62 LEU cc_start: 0.7151 (mt) cc_final: 0.6840 (mt) REVERT: g 5 ARG cc_start: 0.7619 (mtt90) cc_final: 0.7404 (mtt90) REVERT: g 16 GLU cc_start: 0.7298 (mt-10) cc_final: 0.7052 (mt-10) REVERT: g 31 LEU cc_start: 0.7532 (OUTLIER) cc_final: 0.7329 (mt) REVERT: g 86 LYS cc_start: 0.7117 (ttmt) cc_final: 0.6805 (tttm) REVERT: g 107 LYS cc_start: 0.7054 (mttt) cc_final: 0.6776 (mmtt) REVERT: h 29 LYS cc_start: 0.6913 (ttpt) cc_final: 0.6025 (mmtt) REVERT: h 59 LYS cc_start: 0.8203 (mttt) cc_final: 0.7779 (ttmm) REVERT: h 68 ARG cc_start: 0.7352 (tpp-160) cc_final: 0.7109 (mmp80) REVERT: i 17 LYS cc_start: 0.8220 (mttt) cc_final: 0.7986 (mttm) REVERT: i 60 HIS cc_start: 0.8531 (m-70) cc_final: 0.8284 (m90) REVERT: j 17 ARG cc_start: 0.7062 (ttp80) cc_final: 0.6815 (ttp-170) REVERT: j 19 ASP cc_start: 0.7754 (p0) cc_final: 0.7201 (p0) REVERT: k 17 GLN cc_start: 0.6968 (mt0) cc_final: 0.6548 (tp40) REVERT: k 36 ARG cc_start: 0.7018 (OUTLIER) cc_final: 0.6609 (ptp-170) REVERT: l 92 GLU cc_start: 0.7429 (mt-10) cc_final: 0.7075 (mt-10) REVERT: n 16 LYS cc_start: 0.7979 (mttt) cc_final: 0.7664 (mtpp) REVERT: n 18 ARG cc_start: 0.7899 (mmm160) cc_final: 0.7246 (tpp-160) REVERT: n 24 LYS cc_start: 0.7185 (mttt) cc_final: 0.6662 (mttp) REVERT: n 32 LYS cc_start: 0.7517 (mttt) cc_final: 0.7208 (mtmm) REVERT: n 53 GLN cc_start: 0.7266 (OUTLIER) cc_final: 0.6990 (pt0) REVERT: n 61 LYS cc_start: 0.7308 (mtmm) cc_final: 0.7064 (mtpp) REVERT: n 92 GLU cc_start: 0.7502 (pt0) cc_final: 0.7188 (pt0) REVERT: o 6 LYS cc_start: 0.7510 (tttm) cc_final: 0.7305 (ttpp) REVERT: o 7 LYS cc_start: 0.7226 (ptpt) cc_final: 0.6823 (ptpt) REVERT: o 25 GLN cc_start: 0.7333 (mt0) cc_final: 0.7070 (tp40) REVERT: o 58 ARG cc_start: 0.7354 (ttt-90) cc_final: 0.6977 (ttt-90) REVERT: p 13 ARG cc_start: 0.7951 (ttm170) cc_final: 0.7473 (tpp80) REVERT: p 19 ARG cc_start: 0.6774 (mtt-85) cc_final: 0.6461 (mmt-90) REVERT: p 30 ARG cc_start: 0.8069 (mtp180) cc_final: 0.7660 (mtm110) REVERT: p 31 MET cc_start: 0.7360 (mmm) cc_final: 0.6798 (mtp) REVERT: p 59 ASN cc_start: 0.7532 (m-40) cc_final: 0.7289 (m-40) REVERT: p 61 CYS cc_start: 0.9002 (p) cc_final: 0.8689 (p) REVERT: p 72 ARG cc_start: 0.6440 (mmt90) cc_final: 0.5793 (mmt90) REVERT: p 74 MET cc_start: 0.8769 (ptp) cc_final: 0.8021 (ptt) REVERT: p 109 LYS cc_start: 0.7804 (ptmt) cc_final: 0.7495 (tptt) outliers start: 331 outliers final: 233 residues processed: 1598 average time/residue: 1.1841 time to fit residues: 3102.5987 Evaluate side-chains 1634 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 274 poor density : 1360 time to evaluate : 5.737 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 72 ASN Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 97 THR Chi-restraints excluded: chain A residue 193 ARG Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 10 ARG Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 76 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 150 MET Chi-restraints excluded: chain B residue 168 THR Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 209 THR Chi-restraints excluded: chain B residue 214 ILE Chi-restraints excluded: chain B residue 217 ILE Chi-restraints excluded: chain B residue 228 VAL Chi-restraints excluded: chain B residue 234 VAL Chi-restraints excluded: chain B residue 243 ARG Chi-restraints excluded: chain B residue 356 LYS Chi-restraints excluded: chain C residue 3 THR Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 63 SER Chi-restraints excluded: chain C residue 96 CYS Chi-restraints excluded: chain C residue 107 THR Chi-restraints excluded: chain C residue 120 LYS Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 291 ASP Chi-restraints excluded: chain C residue 293 SER Chi-restraints excluded: chain C residue 326 HIS Chi-restraints excluded: chain C residue 347 GLN Chi-restraints excluded: chain C residue 401 LYS Chi-restraints excluded: chain D residue 68 THR Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 92 LEU Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain D residue 149 ILE Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain D residue 176 ILE Chi-restraints excluded: chain D residue 196 GLU Chi-restraints excluded: chain E residue 36 LEU Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain E residue 81 VAL Chi-restraints excluded: chain E residue 157 SER Chi-restraints excluded: chain F residue 18 VAL Chi-restraints excluded: chain F residue 54 LEU Chi-restraints excluded: chain F residue 57 ARG Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 135 GLU Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 158 ILE Chi-restraints excluded: chain F residue 160 LYS Chi-restraints excluded: chain F residue 184 SER Chi-restraints excluded: chain F residue 190 TYR Chi-restraints excluded: chain F residue 246 ARG Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 75 ARG Chi-restraints excluded: chain G residue 115 ARG Chi-restraints excluded: chain G residue 147 ILE Chi-restraints excluded: chain G residue 161 LEU Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 189 CYS Chi-restraints excluded: chain G residue 218 ASP Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 247 ILE Chi-restraints excluded: chain G residue 266 GLU Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 43 VAL Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 184 SER Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 63 GLU Chi-restraints excluded: chain I residue 96 VAL Chi-restraints excluded: chain I residue 102 MET Chi-restraints excluded: chain I residue 116 ARG Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain J residue 10 MET Chi-restraints excluded: chain J residue 66 ILE Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 91 GLU Chi-restraints excluded: chain J residue 115 ILE Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain J residue 149 VAL Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain J residue 159 ASP Chi-restraints excluded: chain K residue 23 THR Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 66 LEU Chi-restraints excluded: chain K residue 68 VAL Chi-restraints excluded: chain K residue 82 VAL Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 121 LYS Chi-restraints excluded: chain K residue 152 HIS Chi-restraints excluded: chain K residue 168 CYS Chi-restraints excluded: chain K residue 177 GLU Chi-restraints excluded: chain K residue 180 PHE Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain K residue 195 ASN Chi-restraints excluded: chain L residue 4 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 57 ILE Chi-restraints excluded: chain L residue 75 LEU Chi-restraints excluded: chain L residue 84 VAL Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 128 LYS Chi-restraints excluded: chain M residue 10 LEU Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 29 GLU Chi-restraints excluded: chain M residue 37 HIS Chi-restraints excluded: chain M residue 60 VAL Chi-restraints excluded: chain M residue 66 VAL Chi-restraints excluded: chain M residue 75 VAL Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 108 ARG Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 161 GLU Chi-restraints excluded: chain M residue 185 LEU Chi-restraints excluded: chain M residue 188 SER Chi-restraints excluded: chain M residue 196 ARG Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 179 GLU Chi-restraints excluded: chain N residue 188 SER Chi-restraints excluded: chain N residue 228 THR Chi-restraints excluded: chain N residue 240 ARG Chi-restraints excluded: chain N residue 241 THR Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 48 SER Chi-restraints excluded: chain O residue 63 CYS Chi-restraints excluded: chain O residue 98 LEU Chi-restraints excluded: chain O residue 113 LEU Chi-restraints excluded: chain O residue 125 VAL Chi-restraints excluded: chain O residue 130 LYS Chi-restraints excluded: chain O residue 135 THR Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain O residue 154 VAL Chi-restraints excluded: chain P residue 22 GLN Chi-restraints excluded: chain Q residue 49 ILE Chi-restraints excluded: chain Q residue 61 ARG Chi-restraints excluded: chain Q residue 133 ASN Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 46 SER Chi-restraints excluded: chain R residue 53 LYS Chi-restraints excluded: chain R residue 62 THR Chi-restraints excluded: chain R residue 65 ILE Chi-restraints excluded: chain R residue 81 ASN Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 103 ASP Chi-restraints excluded: chain R residue 111 SER Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 172 VAL Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 32 VAL Chi-restraints excluded: chain S residue 35 LYS Chi-restraints excluded: chain S residue 77 ASN Chi-restraints excluded: chain S residue 85 ILE Chi-restraints excluded: chain S residue 113 ASP Chi-restraints excluded: chain S residue 117 HIS Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 91 ILE Chi-restraints excluded: chain T residue 106 ASP Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain U residue 120 VAL Chi-restraints excluded: chain U residue 136 THR Chi-restraints excluded: chain V residue 59 THR Chi-restraints excluded: chain W residue 42 ARG Chi-restraints excluded: chain W residue 57 LYS Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 111 ASP Chi-restraints excluded: chain W residue 128 ASP Chi-restraints excluded: chain X residue 6 GLN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 55 VAL Chi-restraints excluded: chain Y residue 50 LEU Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 92 VAL Chi-restraints excluded: chain Y residue 98 GLU Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Z residue 11 ARG Chi-restraints excluded: chain Z residue 26 ARG Chi-restraints excluded: chain Z residue 59 ARG Chi-restraints excluded: chain Z residue 75 VAL Chi-restraints excluded: chain Z residue 105 SER Chi-restraints excluded: chain Z residue 116 LEU Chi-restraints excluded: chain Z residue 122 ILE Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain Z residue 133 GLU Chi-restraints excluded: chain a residue 8 THR Chi-restraints excluded: chain b residue 104 ILE Chi-restraints excluded: chain c residue 43 GLU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 88 ASN Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 115 GLU Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 31 LYS Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 77 LEU Chi-restraints excluded: chain d residue 92 THR Chi-restraints excluded: chain d residue 101 ASN Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain e residue 17 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 37 LEU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 92 SER Chi-restraints excluded: chain f residue 4 ARG Chi-restraints excluded: chain f residue 5 LEU Chi-restraints excluded: chain f residue 30 VAL Chi-restraints excluded: chain f residue 34 ASN Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 71 THR Chi-restraints excluded: chain f residue 79 SER Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain g residue 47 VAL Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 59 THR Chi-restraints excluded: chain g residue 81 ASN Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 104 THR Chi-restraints excluded: chain h residue 17 LYS Chi-restraints excluded: chain h residue 30 LEU Chi-restraints excluded: chain h residue 35 SER Chi-restraints excluded: chain h residue 62 THR Chi-restraints excluded: chain h residue 79 THR Chi-restraints excluded: chain i residue 36 THR Chi-restraints excluded: chain i residue 67 CYS Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 50 SER Chi-restraints excluded: chain j residue 55 THR Chi-restraints excluded: chain k residue 3 SER Chi-restraints excluded: chain k residue 13 LEU Chi-restraints excluded: chain k residue 31 THR Chi-restraints excluded: chain k residue 36 ARG Chi-restraints excluded: chain k residue 41 ARG Chi-restraints excluded: chain n residue 17 CYS Chi-restraints excluded: chain n residue 26 SER Chi-restraints excluded: chain n residue 36 VAL Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 38 SER Chi-restraints excluded: chain o residue 52 VAL Chi-restraints excluded: chain o residue 70 THR Chi-restraints excluded: chain p residue 26 LEU Chi-restraints excluded: chain p residue 83 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 935 random chunks: chunk 304 optimal weight: 10.0000 chunk 813 optimal weight: 0.6980 chunk 178 optimal weight: 5.9990 chunk 530 optimal weight: 7.9990 chunk 223 optimal weight: 10.0000 chunk 904 optimal weight: 1.9990 chunk 750 optimal weight: 0.6980 chunk 418 optimal weight: 0.7980 chunk 75 optimal weight: 7.9990 chunk 299 optimal weight: 7.9990 chunk 474 optimal weight: 8.9990 overall best weight: 2.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 278 ASN D 232 ASN E 185 ASN G 72 GLN G 80 GLN I 73 ASN I 84 ASN I 133 GLN ** J 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 109 ASN ** L 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 37 HIS ** N 265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 112 ASN V 49 GLN d 116 GLN ** f 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 99 GLN l 87 GLN ** n 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 53 GLN p 82 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7447 moved from start: 0.3536 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 130701 Z= 0.208 Angle : 0.583 13.626 192312 Z= 0.300 Chirality : 0.036 0.299 24116 Planarity : 0.005 0.059 11934 Dihedral : 22.945 179.974 58967 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 8.18 Ramachandran Plot: Outliers : 0.53 % Allowed : 5.25 % Favored : 94.22 % Rotamer: Outliers : 5.66 % Allowed : 20.89 % Favored : 73.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.14 % 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: -1.03 (0.10), residues: 6041 helix: 0.52 (0.12), residues: 1982 sheet: -1.20 (0.16), residues: 882 loop : -1.30 (0.10), residues: 3177 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP M 121 HIS 0.018 0.001 HIS S 117 PHE 0.017 0.001 PHE E 180 TYR 0.022 0.002 TYR M 172 ARG 0.009 0.001 ARG J 33 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1704 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 1403 time to evaluate : 6.271 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: A 10 LYS cc_start: 0.8676 (mttt) cc_final: 0.8426 (mmmm) REVERT: A 28 LYS cc_start: 0.6952 (mttm) cc_final: 0.6385 (mmtm) REVERT: A 38 ARG cc_start: 0.7154 (mmt-90) cc_final: 0.6915 (mmm160) REVERT: A 46 LYS cc_start: 0.7910 (mmtp) cc_final: 0.7478 (mmtt) REVERT: A 70 LYS cc_start: 0.7519 (pttt) cc_final: 0.7274 (ptpt) REVERT: A 76 MET cc_start: 0.7991 (mtm) cc_final: 0.7670 (mtm) REVERT: A 109 GLU cc_start: 0.7989 (pm20) cc_final: 0.7763 (mp0) REVERT: A 133 TYR cc_start: 0.8374 (p90) cc_final: 0.7841 (p90) REVERT: A 147 ARG cc_start: 0.7128 (ttm110) cc_final: 0.6867 (ttm110) REVERT: A 208 GLU cc_start: 0.8062 (mt-10) cc_final: 0.7620 (mp0) REVERT: A 223 SER cc_start: 0.8371 (m) cc_final: 0.7691 (p) REVERT: A 247 ARG cc_start: 0.6642 (mtt180) cc_final: 0.6227 (ptp-110) REVERT: B 7 GLU cc_start: 0.4772 (OUTLIER) cc_final: 0.3413 (mm-30) REVERT: B 10 ARG cc_start: 0.8139 (OUTLIER) cc_final: 0.6642 (ttt90) REVERT: B 24 ARG cc_start: 0.8026 (ptp-110) cc_final: 0.7410 (ptp-110) REVERT: B 39 LYS cc_start: 0.7437 (mmtt) cc_final: 0.7043 (mmtm) REVERT: B 59 GLU cc_start: 0.7619 (tt0) cc_final: 0.6515 (tp30) REVERT: B 60 LEU cc_start: 0.8209 (OUTLIER) cc_final: 0.7323 (tp) REVERT: B 71 GLU cc_start: 0.7116 (mp0) cc_final: 0.6597 (mp0) REVERT: B 109 HIS cc_start: 0.7844 (m-70) cc_final: 0.7361 (t70) REVERT: B 121 ASN cc_start: 0.8407 (m-40) cc_final: 0.8056 (m-40) REVERT: B 128 LYS cc_start: 0.6832 (mmtt) cc_final: 0.6334 (mmmt) REVERT: B 144 GLU cc_start: 0.7913 (mt-10) cc_final: 0.7241 (tm-30) REVERT: B 173 LYS cc_start: 0.7485 (mptt) cc_final: 0.7043 (mtmt) REVERT: B 196 LYS cc_start: 0.8060 (mttt) cc_final: 0.7643 (ttmm) REVERT: B 210 GLU cc_start: 0.7897 (mt-10) cc_final: 0.7601 (tt0) REVERT: B 243 ARG cc_start: 0.7137 (OUTLIER) cc_final: 0.6899 (mmt90) REVERT: B 247 LYS cc_start: 0.8228 (pttt) cc_final: 0.7914 (pttp) REVERT: B 319 ASP cc_start: 0.6369 (t0) cc_final: 0.6135 (t0) REVERT: B 374 GLU cc_start: 0.8060 (tt0) cc_final: 0.7748 (tm-30) REVERT: C 12 LYS cc_start: 0.7052 (mmtt) cc_final: 0.6391 (tttm) REVERT: C 71 ARG cc_start: 0.7831 (mtp85) cc_final: 0.7088 (mtm180) REVERT: C 138 MET cc_start: 0.7704 (ttt) cc_final: 0.7282 (mmm) REVERT: C 157 LYS cc_start: 0.7568 (mttt) cc_final: 0.7190 (mmtm) REVERT: C 166 GLU cc_start: 0.6889 (mt-10) cc_final: 0.6548 (mm-30) REVERT: C 181 GLU cc_start: 0.7116 (tp30) cc_final: 0.6436 (tm-30) REVERT: C 237 ASN cc_start: 0.8126 (p0) cc_final: 0.7528 (p0) REVERT: C 267 ARG cc_start: 0.7553 (tpt170) cc_final: 0.7301 (mmm-85) REVERT: C 294 ARG cc_start: 0.7931 (mmm-85) cc_final: 0.7716 (mmm160) REVERT: C 326 HIS cc_start: 0.6454 (OUTLIER) cc_final: 0.6183 (t-170) REVERT: C 331 ARG cc_start: 0.7285 (ttp-170) cc_final: 0.6884 (ttp-170) REVERT: C 344 ARG cc_start: 0.5651 (mtp85) cc_final: 0.5274 (mtp85) REVERT: C 360 LYS cc_start: 0.7221 (ttmm) cc_final: 0.6887 (ptpt) REVERT: C 361 LYS cc_start: 0.6544 (ttpp) cc_final: 0.5583 (tppt) REVERT: D 5 LYS cc_start: 0.6870 (ttpt) cc_final: 0.6420 (tptt) REVERT: D 61 ILE cc_start: 0.7245 (mm) cc_final: 0.6861 (mm) REVERT: D 79 GLU cc_start: 0.8060 (mt-10) cc_final: 0.7512 (mt-10) REVERT: D 82 GLU cc_start: 0.7495 (mt-10) cc_final: 0.7104 (mt-10) REVERT: D 85 ARG cc_start: 0.7433 (ttm170) cc_final: 0.7050 (ttt180) REVERT: D 120 GLU cc_start: 0.7917 (mt-10) cc_final: 0.7573 (tm-30) REVERT: D 139 ARG cc_start: 0.6167 (OUTLIER) cc_final: 0.5897 (mtm180) REVERT: D 151 ARG cc_start: 0.6878 (OUTLIER) cc_final: 0.6551 (ttt-90) REVERT: D 176 ILE cc_start: 0.7415 (OUTLIER) cc_final: 0.7148 (tt) REVERT: D 196 GLU cc_start: 0.8109 (OUTLIER) cc_final: 0.7400 (pm20) REVERT: D 215 LYS cc_start: 0.7363 (tttt) cc_final: 0.7120 (tttp) REVERT: D 222 TYR cc_start: 0.5652 (t80) cc_final: 0.5434 (t80) REVERT: D 230 ILE cc_start: 0.6826 (mt) cc_final: 0.6584 (mt) REVERT: E 79 ASN cc_start: 0.7544 (m110) cc_final: 0.7309 (m-40) REVERT: E 89 ARG cc_start: 0.8479 (mmt90) cc_final: 0.8116 (mmm-85) REVERT: E 104 ASP cc_start: 0.7665 (m-30) cc_final: 0.7264 (m-30) REVERT: E 109 LYS cc_start: 0.7576 (mttt) cc_final: 0.6901 (mmtt) REVERT: E 113 PHE cc_start: 0.6753 (m-80) cc_final: 0.6355 (m-80) REVERT: F 41 GLU cc_start: 0.7174 (tt0) cc_final: 0.6708 (mm-30) REVERT: F 46 LYS cc_start: 0.6744 (tttt) cc_final: 0.6019 (tppt) REVERT: F 50 GLN cc_start: 0.7885 (tt0) cc_final: 0.7398 (mm-40) REVERT: F 75 LEU cc_start: 0.7579 (mt) cc_final: 0.7375 (tp) REVERT: F 78 GLU cc_start: 0.7668 (tt0) cc_final: 0.7360 (mt-10) REVERT: F 88 GLU cc_start: 0.7761 (pt0) cc_final: 0.7160 (mp0) REVERT: F 90 GLU cc_start: 0.8061 (mt-10) cc_final: 0.7217 (mt-10) REVERT: F 135 GLU cc_start: 0.7172 (OUTLIER) cc_final: 0.6561 (tp30) REVERT: F 144 ILE cc_start: 0.7897 (OUTLIER) cc_final: 0.7411 (pt) REVERT: F 168 LYS cc_start: 0.7747 (mptt) cc_final: 0.7124 (ptpp) REVERT: F 180 ASN cc_start: 0.7143 (m-40) cc_final: 0.6710 (m-40) REVERT: F 189 LYS cc_start: 0.8281 (mttt) cc_final: 0.7893 (mmtm) REVERT: F 242 ASP cc_start: 0.8075 (OUTLIER) cc_final: 0.7494 (m-30) REVERT: F 246 ARG cc_start: 0.7345 (OUTLIER) cc_final: 0.5601 (ptt180) REVERT: G 40 PHE cc_start: 0.6359 (m-80) cc_final: 0.6074 (m-80) REVERT: G 56 ARG cc_start: 0.7404 (mmt90) cc_final: 0.6857 (mtt180) REVERT: G 71 LEU cc_start: 0.7688 (tp) cc_final: 0.7485 (tt) REVERT: G 75 ARG cc_start: 0.8146 (OUTLIER) cc_final: 0.7823 (ttm-80) REVERT: G 79 MET cc_start: 0.7394 (ttp) cc_final: 0.7138 (mmm) REVERT: G 105 ARG cc_start: 0.7104 (ptm160) cc_final: 0.6860 (ttm-80) REVERT: G 113 GLU cc_start: 0.7840 (pm20) cc_final: 0.6626 (pt0) REVERT: G 117 GLU cc_start: 0.7491 (tt0) cc_final: 0.6607 (tm-30) REVERT: G 119 LYS cc_start: 0.7346 (ttmt) cc_final: 0.7074 (mmtp) REVERT: G 120 GLN cc_start: 0.7847 (mt0) cc_final: 0.7125 (mm-40) REVERT: G 142 MET cc_start: 0.8701 (ptp) cc_final: 0.8334 (ptt) REVERT: G 172 GLU cc_start: 0.8328 (mt-10) cc_final: 0.7875 (mp0) REVERT: G 175 CYS cc_start: 0.7359 (m) cc_final: 0.6856 (m) REVERT: G 181 CYS cc_start: 0.8180 (m) cc_final: 0.7922 (m) REVERT: G 219 GLN cc_start: 0.7314 (tt0) cc_final: 0.6987 (tp40) REVERT: G 225 GLN cc_start: 0.6464 (tp-100) cc_final: 0.6150 (mm-40) REVERT: G 238 GLU cc_start: 0.8013 (mt-10) cc_final: 0.7173 (mp0) REVERT: G 241 ARG cc_start: 0.7428 (ptm-80) cc_final: 0.6769 (ptt90) REVERT: G 260 GLU cc_start: 0.7346 (mt-10) cc_final: 0.6633 (mp0) REVERT: G 271 MET cc_start: 0.6234 (mmp) cc_final: 0.5885 (mmm) REVERT: H 23 ARG cc_start: 0.6350 (OUTLIER) cc_final: 0.4412 (mmt-90) REVERT: H 33 GLU cc_start: 0.6833 (OUTLIER) cc_final: 0.6302 (mp0) REVERT: H 38 PHE cc_start: 0.7799 (m-80) cc_final: 0.7162 (m-80) REVERT: H 41 LEU cc_start: 0.7214 (mt) cc_final: 0.6848 (mt) REVERT: H 44 ASP cc_start: 0.6661 (t70) cc_final: 0.5877 (t70) REVERT: H 57 GLU cc_start: 0.7523 (OUTLIER) cc_final: 0.6402 (pm20) REVERT: H 84 MET cc_start: 0.6589 (tpp) cc_final: 0.6245 (mmm) REVERT: H 91 MET cc_start: 0.7395 (mtp) cc_final: 0.6971 (mtp) REVERT: H 95 TYR cc_start: 0.7721 (p90) cc_final: 0.6113 (p90) REVERT: H 98 PHE cc_start: 0.7383 (m-80) cc_final: 0.6897 (m-80) REVERT: H 126 LYS cc_start: 0.7433 (tppt) cc_final: 0.7191 (tppt) REVERT: H 127 MET cc_start: 0.7459 (mmt) cc_final: 0.7043 (mmt) REVERT: H 134 GLU cc_start: 0.6802 (tt0) cc_final: 0.6202 (mm-30) REVERT: I 19 LYS cc_start: 0.8057 (ttpt) cc_final: 0.7416 (ttmt) REVERT: I 21 ARG cc_start: 0.7181 (ptt180) cc_final: 0.6579 (ptt-90) REVERT: I 45 GLU cc_start: 0.6824 (mp0) cc_final: 0.6532 (pt0) REVERT: I 57 TYR cc_start: 0.7367 (t80) cc_final: 0.6879 (t80) REVERT: I 130 ASP cc_start: 0.7568 (t70) cc_final: 0.7127 (t0) REVERT: I 175 LYS cc_start: 0.7870 (tttt) cc_final: 0.7362 (tptp) REVERT: I 177 THR cc_start: 0.7675 (m) cc_final: 0.7288 (p) REVERT: J 10 MET cc_start: 0.7189 (OUTLIER) cc_final: 0.6967 (ttm) REVERT: J 14 ARG cc_start: 0.6698 (ptt90) cc_final: 0.6449 (ptt90) REVERT: J 26 GLU cc_start: 0.6889 (pm20) cc_final: 0.6155 (mm-30) REVERT: J 40 GLN cc_start: 0.7749 (pt0) cc_final: 0.7360 (pt0) REVERT: J 83 LYS cc_start: 0.6643 (ttpp) cc_final: 0.5878 (tptt) REVERT: J 91 GLU cc_start: 0.7955 (tt0) cc_final: 0.7716 (tm-30) REVERT: J 118 ASP cc_start: 0.5139 (m-30) cc_final: 0.4875 (t0) REVERT: J 126 MET cc_start: 0.6420 (ttm) cc_final: 0.6182 (ttp) REVERT: J 143 LYS cc_start: 0.7357 (OUTLIER) cc_final: 0.6949 (tttt) REVERT: J 152 SER cc_start: 0.8376 (t) cc_final: 0.7958 (p) REVERT: K 3 SER cc_start: 0.7950 (p) cc_final: 0.7630 (m) REVERT: K 4 LYS cc_start: 0.7285 (mptt) cc_final: 0.6898 (mppt) REVERT: K 6 ASN cc_start: 0.8330 (m110) cc_final: 0.7948 (m-40) REVERT: K 19 ARG cc_start: 0.7785 (mmt180) cc_final: 0.7360 (ttp-170) REVERT: K 36 LEU cc_start: 0.7379 (mt) cc_final: 0.7106 (mp) REVERT: K 52 LEU cc_start: 0.6888 (OUTLIER) cc_final: 0.6391 (pp) REVERT: K 97 ASP cc_start: 0.8779 (t0) cc_final: 0.8559 (t0) REVERT: K 177 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7300 (tp30) REVERT: K 180 PHE cc_start: 0.6097 (OUTLIER) cc_final: 0.4741 (p90) REVERT: L 17 GLN cc_start: 0.7087 (mt0) cc_final: 0.6796 (mt0) REVERT: L 60 THR cc_start: 0.7799 (m) cc_final: 0.7415 (m) REVERT: L 76 LYS cc_start: 0.7868 (mtpp) cc_final: 0.7263 (mmmt) REVERT: L 90 GLN cc_start: 0.6767 (mm-40) cc_final: 0.6416 (mm110) REVERT: M 5 LYS cc_start: 0.7341 (tptm) cc_final: 0.6890 (tppp) REVERT: M 41 GLN cc_start: 0.8208 (OUTLIER) cc_final: 0.7994 (pt0) REVERT: M 53 TYR cc_start: 0.8290 (t80) cc_final: 0.8004 (t80) REVERT: M 85 LYS cc_start: 0.8410 (ttpp) cc_final: 0.8114 (tttp) REVERT: M 104 GLU cc_start: 0.8094 (OUTLIER) cc_final: 0.7528 (tm-30) REVERT: M 132 GLU cc_start: 0.8790 (mt-10) cc_final: 0.8507 (mt-10) REVERT: M 188 SER cc_start: 0.8404 (OUTLIER) cc_final: 0.7970 (p) REVERT: M 195 LYS cc_start: 0.6839 (tttt) cc_final: 0.6614 (ttpp) REVERT: N 70 LYS cc_start: 0.7694 (mtpp) cc_final: 0.7293 (mmtm) REVERT: N 92 GLU cc_start: 0.7774 (mt-10) cc_final: 0.6992 (mt-10) REVERT: N 119 LYS cc_start: 0.7483 (mttt) cc_final: 0.7196 (mtpp) REVERT: N 122 ARG cc_start: 0.7148 (mmt90) cc_final: 0.6414 (tpt90) REVERT: N 125 ARG cc_start: 0.7976 (mtp-110) cc_final: 0.7663 (mtm110) REVERT: N 196 LYS cc_start: 0.6912 (tttp) cc_final: 0.6481 (ttpt) REVERT: N 200 ASN cc_start: 0.7345 (OUTLIER) cc_final: 0.6998 (p0) REVERT: N 210 GLN cc_start: 0.7144 (mm110) cc_final: 0.6885 (mm110) REVERT: N 239 GLU cc_start: 0.8049 (tt0) cc_final: 0.7654 (tm-30) REVERT: N 240 ARG cc_start: 0.7766 (OUTLIER) cc_final: 0.7259 (tmm160) REVERT: O 63 CYS cc_start: 0.8229 (OUTLIER) cc_final: 0.7746 (p) REVERT: O 83 LYS cc_start: 0.7888 (mmmt) cc_final: 0.7433 (mtpt) REVERT: O 109 GLU cc_start: 0.6629 (mm-30) cc_final: 0.6402 (mm-30) REVERT: O 134 ARG cc_start: 0.8052 (mtt180) cc_final: 0.7581 (ttm110) REVERT: O 141 ARG cc_start: 0.7078 (mtt180) cc_final: 0.6293 (mtm110) REVERT: O 146 MET cc_start: 0.7706 (OUTLIER) cc_final: 0.7248 (mmm) REVERT: P 12 LYS cc_start: 0.6999 (mtmm) cc_final: 0.6226 (mmmt) REVERT: P 13 LYS cc_start: 0.6641 (mtpp) cc_final: 0.6128 (mtpp) REVERT: P 43 ARG cc_start: 0.7238 (mtt180) cc_final: 0.6924 (mtm180) REVERT: P 75 GLU cc_start: 0.7912 (tm-30) cc_final: 0.7601 (mp0) REVERT: P 84 SER cc_start: 0.7060 (p) cc_final: 0.6815 (p) REVERT: P 118 GLU cc_start: 0.8211 (tp30) cc_final: 0.7482 (tp30) REVERT: P 134 LYS cc_start: 0.7249 (mttt) cc_final: 0.6672 (mmtt) REVERT: Q 70 ARG cc_start: 0.7229 (mtp180) cc_final: 0.6963 (mtt90) REVERT: Q 112 LYS cc_start: 0.8009 (mmtp) cc_final: 0.7762 (mmmm) REVERT: Q 114 ILE cc_start: 0.7790 (mt) cc_final: 0.7503 (tt) REVERT: Q 125 ARG cc_start: 0.7338 (mtm-85) cc_final: 0.7027 (mtp180) REVERT: Q 174 MET cc_start: 0.5974 (mtp) cc_final: 0.5677 (mtp) REVERT: R 8 GLN cc_start: 0.7279 (tt0) cc_final: 0.6470 (pm20) REVERT: R 41 LYS cc_start: 0.7794 (ttpt) cc_final: 0.7501 (mttm) REVERT: R 60 LYS cc_start: 0.7052 (tttt) cc_final: 0.6592 (ttmt) REVERT: R 74 LYS cc_start: 0.5751 (tttt) cc_final: 0.4998 (tppt) REVERT: R 132 ARG cc_start: 0.6473 (ptt-90) cc_final: 0.6037 (ptp-170) REVERT: R 152 SER cc_start: 0.8346 (t) cc_final: 0.7803 (p) REVERT: S 4 SER cc_start: 0.7715 (m) cc_final: 0.7426 (p) REVERT: S 29 ARG cc_start: 0.7960 (ttp80) cc_final: 0.7627 (ptm160) REVERT: S 33 ILE cc_start: 0.7250 (pt) cc_final: 0.6875 (mt) REVERT: S 89 ILE cc_start: 0.7764 (tt) cc_final: 0.7465 (pt) REVERT: S 113 ASP cc_start: 0.7335 (OUTLIER) cc_final: 0.6792 (m-30) REVERT: S 136 LYS cc_start: 0.7884 (mttt) cc_final: 0.7495 (mtpt) REVERT: T 29 LYS cc_start: 0.6310 (tttp) cc_final: 0.5390 (mmtt) REVERT: T 109 ARG cc_start: 0.7335 (ptm160) cc_final: 0.7061 (ptm160) REVERT: U 14 ARG cc_start: 0.8076 (ttp-110) cc_final: 0.7529 (ttp80) REVERT: U 34 LYS cc_start: 0.8190 (mmtp) cc_final: 0.7762 (mmtt) REVERT: U 66 LYS cc_start: 0.7948 (ptpt) cc_final: 0.7387 (mtmm) REVERT: U 74 LYS cc_start: 0.7198 (mttm) cc_final: 0.6643 (mtmm) REVERT: U 93 TYR cc_start: 0.8240 (p90) cc_final: 0.7699 (p90) REVERT: V 19 ARG cc_start: 0.7817 (mtm180) cc_final: 0.7543 (mmm-85) REVERT: V 50 LYS cc_start: 0.7796 (mttt) cc_final: 0.7589 (mtmm) REVERT: W 57 LYS cc_start: 0.8252 (OUTLIER) cc_final: 0.8007 (mttm) REVERT: W 97 MET cc_start: 0.7250 (tpp) cc_final: 0.6935 (tpp) REVERT: W 98 LYS cc_start: 0.7601 (tttt) cc_final: 0.7245 (mmtm) REVERT: W 113 ARG cc_start: 0.7767 (mmm160) cc_final: 0.7208 (tpp-160) REVERT: X 6 GLN cc_start: 0.7051 (OUTLIER) cc_final: 0.6656 (mt0) REVERT: X 14 SER cc_start: 0.8227 (t) cc_final: 0.7937 (m) REVERT: X 24 SER cc_start: 0.8468 (t) cc_final: 0.7970 (p) REVERT: X 51 LYS cc_start: 0.6803 (ttpt) cc_final: 0.6273 (ttmm) REVERT: X 54 GLU cc_start: 0.7580 (mt-10) cc_final: 0.6782 (mm-30) REVERT: X 66 GLU cc_start: 0.8125 (pt0) cc_final: 0.7689 (tt0) REVERT: X 68 LYS cc_start: 0.7495 (ttmm) cc_final: 0.6949 (tttm) REVERT: X 71 LYS cc_start: 0.8030 (tttt) cc_final: 0.7639 (mtpp) REVERT: X 107 LYS cc_start: 0.6775 (pttp) cc_final: 0.6383 (ptpp) REVERT: X 115 LYS cc_start: 0.7543 (tttt) cc_final: 0.7112 (tttp) REVERT: X 119 GLU cc_start: 0.7746 (mt-10) cc_final: 0.7402 (mt-10) REVERT: Y 34 GLU cc_start: 0.6914 (OUTLIER) cc_final: 0.6298 (pm20) REVERT: Y 80 MET cc_start: 0.7766 (OUTLIER) cc_final: 0.7528 (tpt) REVERT: Y 82 THR cc_start: 0.8357 (m) cc_final: 0.8005 (p) REVERT: Y 83 ARG cc_start: 0.8266 (ttp-110) cc_final: 0.7928 (ptp-170) REVERT: Y 98 GLU cc_start: 0.6282 (OUTLIER) cc_final: 0.5722 (tp30) REVERT: Y 144 LEU cc_start: 0.7485 (OUTLIER) cc_final: 0.7067 (tm) REVERT: Z 11 ARG cc_start: 0.7717 (OUTLIER) cc_final: 0.7039 (mmm160) REVERT: Z 27 LYS cc_start: 0.7502 (mttt) cc_final: 0.7173 (mtpp) REVERT: Z 88 GLU cc_start: 0.7610 (mm-30) cc_final: 0.7289 (pp20) REVERT: Z 91 GLU cc_start: 0.7589 (mt-10) cc_final: 0.7163 (mt-10) REVERT: Z 118 LYS cc_start: 0.8207 (mtpp) cc_final: 0.7668 (mmtt) REVERT: Z 122 ILE cc_start: 0.7807 (OUTLIER) cc_final: 0.7544 (mt) REVERT: Z 124 LYS cc_start: 0.7706 (mttt) cc_final: 0.7079 (mtpt) REVERT: Z 133 GLU cc_start: 0.7203 (OUTLIER) cc_final: 0.6897 (tm-30) REVERT: a 18 ARG cc_start: 0.8025 (tpp-160) cc_final: 0.7212 (ttm170) REVERT: a 23 LYS cc_start: 0.8090 (tppp) cc_final: 0.7850 (tppp) REVERT: b 18 GLN cc_start: 0.7876 (pt0) cc_final: 0.6877 (mp10) REVERT: b 89 ARG cc_start: 0.7808 (ptp90) cc_final: 0.7506 (ptp90) REVERT: c 43 GLU cc_start: 0.6946 (OUTLIER) cc_final: 0.6516 (mp0) REVERT: d 8 LYS cc_start: 0.8239 (tttt) cc_final: 0.7413 (tptp) REVERT: d 17 LYS cc_start: 0.7946 (mtpp) cc_final: 0.7382 (mtmm) REVERT: d 23 GLN cc_start: 0.8706 (mt0) cc_final: 0.8260 (mt0) REVERT: d 82 LYS cc_start: 0.6833 (mtpp) cc_final: 0.6431 (mmmt) REVERT: e 38 GLU cc_start: 0.7343 (pt0) cc_final: 0.7020 (pt0) REVERT: e 47 GLN cc_start: 0.8406 (tt0) cc_final: 0.8056 (tp-100) REVERT: e 69 TYR cc_start: 0.7735 (m-80) cc_final: 0.7076 (m-80) REVERT: e 97 SER cc_start: 0.8488 (t) cc_final: 0.8157 (p) REVERT: e 98 SER cc_start: 0.8014 (OUTLIER) cc_final: 0.7686 (p) REVERT: e 110 SER cc_start: 0.8011 (t) cc_final: 0.7145 (p) REVERT: f 4 ARG cc_start: 0.8039 (OUTLIER) cc_final: 0.6361 (ptt-90) REVERT: f 29 LYS cc_start: 0.7470 (tttt) cc_final: 0.6866 (ttpt) REVERT: f 40 SER cc_start: 0.7696 (m) cc_final: 0.7413 (t) REVERT: f 62 LEU cc_start: 0.7101 (mt) cc_final: 0.6818 (mt) REVERT: g 5 ARG cc_start: 0.7493 (mtt90) cc_final: 0.7073 (mtt90) REVERT: g 28 LEU cc_start: 0.7859 (tp) cc_final: 0.7572 (tp) REVERT: g 86 LYS cc_start: 0.7065 (ttmt) cc_final: 0.6764 (tttm) REVERT: g 107 LYS cc_start: 0.7073 (mttt) cc_final: 0.6787 (mmtt) REVERT: h 29 LYS cc_start: 0.6950 (ttpt) cc_final: 0.6089 (mmtt) REVERT: h 59 LYS cc_start: 0.8193 (mttt) cc_final: 0.7779 (ttmm) REVERT: h 68 ARG cc_start: 0.7245 (tpp-160) cc_final: 0.6994 (mmp80) REVERT: i 17 LYS cc_start: 0.8219 (mttt) cc_final: 0.7992 (mttm) REVERT: i 60 HIS cc_start: 0.8496 (m-70) cc_final: 0.8226 (m90) REVERT: i 70 LEU cc_start: 0.7776 (OUTLIER) cc_final: 0.7554 (mp) REVERT: j 17 ARG cc_start: 0.7020 (ttp80) cc_final: 0.6776 (ttp-170) REVERT: j 19 ASP cc_start: 0.7747 (p0) cc_final: 0.7193 (p0) REVERT: k 17 GLN cc_start: 0.7098 (mt0) cc_final: 0.6657 (tp40) REVERT: k 36 ARG cc_start: 0.7028 (OUTLIER) cc_final: 0.6660 (ptp-170) REVERT: l 92 GLU cc_start: 0.7415 (mt-10) cc_final: 0.7048 (mt-10) REVERT: n 16 LYS cc_start: 0.7989 (mttt) cc_final: 0.7644 (mtpp) REVERT: n 24 LYS cc_start: 0.7199 (mttt) cc_final: 0.6698 (mttp) REVERT: n 32 LYS cc_start: 0.7508 (mttt) cc_final: 0.7178 (mtmm) REVERT: n 61 LYS cc_start: 0.7299 (mtmm) cc_final: 0.7063 (mtpp) REVERT: n 92 GLU cc_start: 0.7474 (pt0) cc_final: 0.7122 (pt0) REVERT: o 6 LYS cc_start: 0.7530 (tttm) cc_final: 0.7146 (ttpt) REVERT: o 7 LYS cc_start: 0.7082 (ptpt) cc_final: 0.6704 (ptpt) REVERT: o 58 ARG cc_start: 0.7392 (ttt-90) cc_final: 0.7037 (ttt-90) REVERT: p 13 ARG cc_start: 0.8065 (ttm170) cc_final: 0.7648 (tpp80) REVERT: p 19 ARG cc_start: 0.6854 (mtt-85) cc_final: 0.6577 (mmt-90) REVERT: p 30 ARG cc_start: 0.8016 (mtp180) cc_final: 0.7621 (mtm110) REVERT: p 31 MET cc_start: 0.7581 (mmm) cc_final: 0.7006 (mtp) REVERT: p 59 ASN cc_start: 0.7611 (m-40) cc_final: 0.7342 (m-40) REVERT: p 61 CYS cc_start: 0.9069 (p) cc_final: 0.8784 (p) REVERT: p 72 ARG cc_start: 0.6285 (mmt90) cc_final: 0.5694 (mmt90) REVERT: p 74 MET cc_start: 0.8731 (ptp) cc_final: 0.8031 (ptt) REVERT: p 109 LYS cc_start: 0.7668 (ptmt) cc_final: 0.7359 (tptt) outliers start: 301 outliers final: 208 residues processed: 1582 average time/residue: 1.1910 time to fit residues: 3091.8761 Evaluate side-chains 1601 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1349 time to evaluate : 5.787 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 72 ASN Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 97 THR Chi-restraints excluded: chain A residue 193 ARG Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 10 ARG Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 61 ASP Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 168 THR Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 209 THR Chi-restraints excluded: chain B residue 214 ILE Chi-restraints excluded: chain B residue 217 ILE Chi-restraints excluded: chain B residue 228 VAL Chi-restraints excluded: chain B residue 234 VAL Chi-restraints excluded: chain B residue 243 ARG Chi-restraints excluded: chain C residue 3 THR Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 63 SER Chi-restraints excluded: chain C residue 96 CYS Chi-restraints excluded: chain C residue 110 ARG Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 291 ASP Chi-restraints excluded: chain C residue 293 SER Chi-restraints excluded: chain C residue 326 HIS Chi-restraints excluded: chain C residue 401 LYS Chi-restraints excluded: chain D residue 68 THR Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 92 LEU Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain D residue 149 ILE Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain D residue 176 ILE Chi-restraints excluded: chain D residue 196 GLU Chi-restraints excluded: chain D residue 232 ASN Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain F residue 18 VAL Chi-restraints excluded: chain F residue 54 LEU Chi-restraints excluded: chain F residue 57 ARG Chi-restraints excluded: chain F residue 92 LYS Chi-restraints excluded: chain F residue 135 GLU Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain F residue 158 ILE Chi-restraints excluded: chain F residue 160 LYS Chi-restraints excluded: chain F residue 184 SER Chi-restraints excluded: chain F residue 190 TYR Chi-restraints excluded: chain F residue 242 ASP Chi-restraints excluded: chain F residue 246 ARG Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 75 ARG Chi-restraints excluded: chain G residue 161 LEU Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 218 ASP Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 247 ILE Chi-restraints excluded: chain G residue 266 GLU Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 33 GLU Chi-restraints excluded: chain H residue 43 VAL Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 171 ILE Chi-restraints excluded: chain H residue 184 SER Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 54 SER Chi-restraints excluded: chain I residue 63 GLU Chi-restraints excluded: chain I residue 96 VAL Chi-restraints excluded: chain I residue 102 MET Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 178 LYS Chi-restraints excluded: chain J residue 10 MET Chi-restraints excluded: chain J residue 47 GLN Chi-restraints excluded: chain J residue 66 ILE Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain J residue 143 LYS Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain J residue 159 ASP Chi-restraints excluded: chain K residue 23 THR Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 66 LEU Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 121 LYS Chi-restraints excluded: chain K residue 130 LYS Chi-restraints excluded: chain K residue 152 HIS Chi-restraints excluded: chain K residue 168 CYS Chi-restraints excluded: chain K residue 177 GLU Chi-restraints excluded: chain K residue 180 PHE Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain L residue 4 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 57 ILE Chi-restraints excluded: chain L residue 75 LEU Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 128 LYS Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 29 GLU Chi-restraints excluded: chain M residue 37 HIS Chi-restraints excluded: chain M residue 41 GLN Chi-restraints excluded: chain M residue 60 VAL Chi-restraints excluded: chain M residue 66 VAL Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 161 GLU Chi-restraints excluded: chain M residue 185 LEU Chi-restraints excluded: chain M residue 188 SER Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 179 GLU Chi-restraints excluded: chain N residue 188 SER Chi-restraints excluded: chain N residue 200 ASN Chi-restraints excluded: chain N residue 224 GLU Chi-restraints excluded: chain N residue 228 THR Chi-restraints excluded: chain N residue 240 ARG Chi-restraints excluded: chain N residue 241 THR Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 63 CYS Chi-restraints excluded: chain O residue 98 LEU Chi-restraints excluded: chain O residue 113 LEU Chi-restraints excluded: chain O residue 125 VAL Chi-restraints excluded: chain O residue 130 LYS Chi-restraints excluded: chain O residue 135 THR Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain Q residue 13 ILE Chi-restraints excluded: chain Q residue 49 ILE Chi-restraints excluded: chain Q residue 50 ILE Chi-restraints excluded: chain Q residue 120 HIS Chi-restraints excluded: chain Q residue 133 ASN Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 46 SER Chi-restraints excluded: chain R residue 53 LYS Chi-restraints excluded: chain R residue 62 THR Chi-restraints excluded: chain R residue 65 ILE Chi-restraints excluded: chain R residue 81 ASN Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 111 SER Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 172 VAL Chi-restraints excluded: chain S residue 32 VAL Chi-restraints excluded: chain S residue 35 LYS Chi-restraints excluded: chain S residue 77 ASN Chi-restraints excluded: chain S residue 85 ILE Chi-restraints excluded: chain S residue 111 GLU Chi-restraints excluded: chain S residue 113 ASP Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 91 ILE Chi-restraints excluded: chain T residue 106 ASP Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain U residue 120 VAL Chi-restraints excluded: chain V residue 59 THR Chi-restraints excluded: chain W residue 42 ARG Chi-restraints excluded: chain W residue 57 LYS Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 93 THR Chi-restraints excluded: chain W residue 111 ASP Chi-restraints excluded: chain W residue 128 ASP Chi-restraints excluded: chain X residue 6 GLN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 55 VAL Chi-restraints excluded: chain Y residue 34 GLU Chi-restraints excluded: chain Y residue 80 MET Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 98 GLU Chi-restraints excluded: chain Y residue 135 LYS Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Z residue 11 ARG Chi-restraints excluded: chain Z residue 59 ARG Chi-restraints excluded: chain Z residue 75 VAL Chi-restraints excluded: chain Z residue 116 LEU Chi-restraints excluded: chain Z residue 122 ILE Chi-restraints excluded: chain Z residue 133 GLU Chi-restraints excluded: chain a residue 8 THR Chi-restraints excluded: chain b residue 104 ILE Chi-restraints excluded: chain c residue 43 GLU Chi-restraints excluded: chain c residue 59 ILE Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 88 ASN Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 116 TYR Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 77 LEU Chi-restraints excluded: chain d residue 92 THR Chi-restraints excluded: chain d residue 101 ASN Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 37 LEU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 94 LEU Chi-restraints excluded: chain e residue 98 SER Chi-restraints excluded: chain f residue 4 ARG Chi-restraints excluded: chain f residue 5 LEU Chi-restraints excluded: chain f residue 30 VAL Chi-restraints excluded: chain f residue 34 ASN Chi-restraints excluded: chain f residue 71 THR Chi-restraints excluded: chain f residue 79 SER Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 47 VAL Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 59 THR Chi-restraints excluded: chain g residue 81 ASN Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain h residue 17 LYS Chi-restraints excluded: chain h residue 30 LEU Chi-restraints excluded: chain h residue 35 SER Chi-restraints excluded: chain h residue 79 THR Chi-restraints excluded: chain i residue 36 THR Chi-restraints excluded: chain i residue 67 CYS Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 14 THR Chi-restraints excluded: chain j residue 55 THR Chi-restraints excluded: chain k residue 3 SER Chi-restraints excluded: chain k residue 13 LEU Chi-restraints excluded: chain k residue 31 THR Chi-restraints excluded: chain k residue 36 ARG Chi-restraints excluded: chain k residue 41 ARG Chi-restraints excluded: chain n residue 26 SER Chi-restraints excluded: chain n residue 36 VAL Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 38 SER Chi-restraints excluded: chain o residue 52 VAL Chi-restraints excluded: chain o residue 70 THR Chi-restraints excluded: chain p residue 26 LEU Chi-restraints excluded: chain p residue 118 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 935 random chunks: chunk 872 optimal weight: 6.9990 chunk 101 optimal weight: 6.9990 chunk 515 optimal weight: 10.0000 chunk 660 optimal weight: 2.9990 chunk 511 optimal weight: 2.9990 chunk 761 optimal weight: 0.9990 chunk 505 optimal weight: 8.9990 chunk 901 optimal weight: 2.9990 chunk 563 optimal weight: 0.0270 chunk 549 optimal weight: 10.0000 chunk 416 optimal weight: 2.9990 overall best weight: 2.0046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 278 ASN C 119 GLN E 185 ASN F 156 GLN G 72 GLN G 80 GLN I 73 ASN I 84 ASN I 133 GLN ** J 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 39 GLN L 89 ASN ** L 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 37 HIS ** N 265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 49 GLN d 116 GLN ** f 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 99 GLN i 79 ASN l 87 GLN ** n 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7445 moved from start: 0.3659 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 130701 Z= 0.207 Angle : 0.577 13.296 192312 Z= 0.296 Chirality : 0.035 0.299 24116 Planarity : 0.004 0.056 11934 Dihedral : 22.894 179.788 58961 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 8.09 Ramachandran Plot: Outliers : 0.50 % Allowed : 5.86 % Favored : 93.64 % Rotamer: Outliers : 5.67 % Allowed : 21.14 % Favored : 73.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.14 % 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: -0.90 (0.10), residues: 6041 helix: 0.63 (0.12), residues: 1980 sheet: -1.01 (0.17), residues: 879 loop : -1.27 (0.10), residues: 3182 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP M 121 HIS 0.015 0.001 HIS M 37 PHE 0.016 0.001 PHE E 180 TYR 0.023 0.002 TYR T 98 ARG 0.007 0.000 ARG O 157 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1669 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 302 poor density : 1367 time to evaluate : 6.042 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: A 10 LYS cc_start: 0.8678 (mttt) cc_final: 0.8425 (mmmm) REVERT: A 28 LYS cc_start: 0.6872 (mttm) cc_final: 0.6359 (mmtm) REVERT: A 33 ASP cc_start: 0.8071 (t0) cc_final: 0.7826 (t0) REVERT: A 46 LYS cc_start: 0.7909 (mmtp) cc_final: 0.7482 (mmtt) REVERT: A 70 LYS cc_start: 0.7543 (pttt) cc_final: 0.7278 (ptpt) REVERT: A 76 MET cc_start: 0.8061 (mtm) cc_final: 0.7739 (mtm) REVERT: A 109 GLU cc_start: 0.7803 (pm20) cc_final: 0.7453 (mp0) REVERT: A 133 TYR cc_start: 0.8398 (p90) cc_final: 0.7789 (p90) REVERT: A 147 ARG cc_start: 0.7034 (ttm110) cc_final: 0.6823 (ttm110) REVERT: A 208 GLU cc_start: 0.8063 (mt-10) cc_final: 0.7632 (mp0) REVERT: A 223 SER cc_start: 0.8353 (m) cc_final: 0.7664 (p) REVERT: A 247 ARG cc_start: 0.6641 (mtt180) cc_final: 0.6232 (ptp-110) REVERT: B 7 GLU cc_start: 0.4741 (OUTLIER) cc_final: 0.3419 (mm-30) REVERT: B 10 ARG cc_start: 0.8109 (OUTLIER) cc_final: 0.6536 (ttt90) REVERT: B 24 ARG cc_start: 0.8036 (ptp-110) cc_final: 0.7772 (ptp-170) REVERT: B 39 LYS cc_start: 0.7439 (mmtt) cc_final: 0.7180 (mmtm) REVERT: B 59 GLU cc_start: 0.7636 (tt0) cc_final: 0.6508 (tp30) REVERT: B 60 LEU cc_start: 0.8207 (OUTLIER) cc_final: 0.7336 (tp) REVERT: B 71 GLU cc_start: 0.7247 (mp0) cc_final: 0.6834 (mp0) REVERT: B 109 HIS cc_start: 0.7644 (m-70) cc_final: 0.7393 (t70) REVERT: B 121 ASN cc_start: 0.8390 (m-40) cc_final: 0.8044 (m-40) REVERT: B 128 LYS cc_start: 0.6848 (mmtt) cc_final: 0.6363 (mmmt) REVERT: B 144 GLU cc_start: 0.7899 (mt-10) cc_final: 0.7342 (tm-30) REVERT: B 173 LYS cc_start: 0.7461 (mptt) cc_final: 0.7041 (mtmt) REVERT: B 196 LYS cc_start: 0.8094 (mttt) cc_final: 0.7663 (ttmm) REVERT: B 210 GLU cc_start: 0.7758 (mt-10) cc_final: 0.7529 (tt0) REVERT: B 243 ARG cc_start: 0.7139 (OUTLIER) cc_final: 0.6742 (mtt-85) REVERT: B 247 LYS cc_start: 0.8228 (pttt) cc_final: 0.7923 (pttp) REVERT: B 262 GLN cc_start: 0.7998 (mp10) cc_final: 0.7403 (mp10) REVERT: B 319 ASP cc_start: 0.6359 (t0) cc_final: 0.6099 (t0) REVERT: B 374 GLU cc_start: 0.8020 (tt0) cc_final: 0.7684 (tm-30) REVERT: C 12 LYS cc_start: 0.7006 (mmtt) cc_final: 0.6359 (tttm) REVERT: C 65 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.6914 (tt0) REVERT: C 71 ARG cc_start: 0.7845 (mtp85) cc_final: 0.7100 (mtm180) REVERT: C 138 MET cc_start: 0.7642 (ttt) cc_final: 0.7181 (mmm) REVERT: C 157 LYS cc_start: 0.7689 (mttt) cc_final: 0.7308 (mmtm) REVERT: C 166 GLU cc_start: 0.6783 (mt-10) cc_final: 0.6547 (mm-30) REVERT: C 181 GLU cc_start: 0.7098 (tp30) cc_final: 0.6540 (tm-30) REVERT: C 184 ARG cc_start: 0.7491 (mtp-110) cc_final: 0.6988 (mtm-85) REVERT: C 220 ARG cc_start: 0.7208 (mtt90) cc_final: 0.6556 (mtt180) REVERT: C 237 ASN cc_start: 0.8131 (p0) cc_final: 0.7565 (p0) REVERT: C 262 GLN cc_start: 0.7951 (tt0) cc_final: 0.7527 (tp40) REVERT: C 267 ARG cc_start: 0.7501 (tpt170) cc_final: 0.7230 (mmm-85) REVERT: C 294 ARG cc_start: 0.7934 (mmm-85) cc_final: 0.7652 (mmm160) REVERT: C 326 HIS cc_start: 0.6403 (OUTLIER) cc_final: 0.6120 (t-170) REVERT: C 331 ARG cc_start: 0.7228 (ttp-170) cc_final: 0.6825 (ttp-170) REVERT: C 360 LYS cc_start: 0.7211 (ttmm) cc_final: 0.6959 (ptpt) REVERT: D 5 LYS cc_start: 0.6855 (ttpt) cc_final: 0.6400 (tptt) REVERT: D 61 ILE cc_start: 0.7145 (mm) cc_final: 0.6866 (mm) REVERT: D 79 GLU cc_start: 0.8061 (mt-10) cc_final: 0.7517 (mt-10) REVERT: D 82 GLU cc_start: 0.7275 (mt-10) cc_final: 0.6854 (mt-10) REVERT: D 85 ARG cc_start: 0.7350 (ttm170) cc_final: 0.7018 (ttt180) REVERT: D 120 GLU cc_start: 0.7903 (mt-10) cc_final: 0.7552 (tm-30) REVERT: D 151 ARG cc_start: 0.6834 (OUTLIER) cc_final: 0.6501 (ttt-90) REVERT: D 196 GLU cc_start: 0.8103 (OUTLIER) cc_final: 0.7412 (pm20) REVERT: D 215 LYS cc_start: 0.7339 (tttt) cc_final: 0.7108 (tttp) REVERT: D 230 ILE cc_start: 0.6763 (mt) cc_final: 0.6453 (mp) REVERT: E 79 ASN cc_start: 0.7537 (m110) cc_final: 0.7291 (m-40) REVERT: E 89 ARG cc_start: 0.8446 (mmt90) cc_final: 0.8072 (mmm-85) REVERT: E 104 ASP cc_start: 0.7750 (m-30) cc_final: 0.7338 (m-30) REVERT: E 109 LYS cc_start: 0.7507 (mttt) cc_final: 0.7007 (mmtt) REVERT: F 13 MET cc_start: 0.5933 (tpp) cc_final: 0.5210 (tpp) REVERT: F 36 MET cc_start: 0.7195 (ttt) cc_final: 0.6983 (ttp) REVERT: F 41 GLU cc_start: 0.7107 (tt0) cc_final: 0.6240 (mm-30) REVERT: F 46 LYS cc_start: 0.6856 (tttt) cc_final: 0.6120 (tppt) REVERT: F 50 GLN cc_start: 0.7869 (tt0) cc_final: 0.7370 (mm-40) REVERT: F 78 GLU cc_start: 0.7650 (tt0) cc_final: 0.7334 (mt-10) REVERT: F 88 GLU cc_start: 0.7777 (pt0) cc_final: 0.7297 (mp0) REVERT: F 90 GLU cc_start: 0.8048 (mt-10) cc_final: 0.7214 (mt-10) REVERT: F 135 GLU cc_start: 0.7250 (OUTLIER) cc_final: 0.6607 (tp30) REVERT: F 144 ILE cc_start: 0.7868 (OUTLIER) cc_final: 0.7398 (pt) REVERT: F 168 LYS cc_start: 0.7792 (mptt) cc_final: 0.7144 (ptpp) REVERT: F 189 LYS cc_start: 0.8282 (mttt) cc_final: 0.7889 (mmtm) REVERT: F 242 ASP cc_start: 0.8043 (OUTLIER) cc_final: 0.7438 (m-30) REVERT: F 246 ARG cc_start: 0.7275 (OUTLIER) cc_final: 0.5136 (ptt180) REVERT: G 40 PHE cc_start: 0.6260 (m-80) cc_final: 0.6016 (m-80) REVERT: G 56 ARG cc_start: 0.7429 (mmt90) cc_final: 0.6860 (mtt180) REVERT: G 71 LEU cc_start: 0.7633 (tp) cc_final: 0.7426 (tt) REVERT: G 75 ARG cc_start: 0.8134 (OUTLIER) cc_final: 0.7824 (ttm-80) REVERT: G 79 MET cc_start: 0.7397 (ttp) cc_final: 0.7146 (mmm) REVERT: G 105 ARG cc_start: 0.7281 (ptm160) cc_final: 0.7039 (ttm-80) REVERT: G 113 GLU cc_start: 0.7820 (pm20) cc_final: 0.6591 (pt0) REVERT: G 117 GLU cc_start: 0.7486 (tt0) cc_final: 0.6605 (tm-30) REVERT: G 119 LYS cc_start: 0.7338 (ttmt) cc_final: 0.7074 (mmtp) REVERT: G 120 GLN cc_start: 0.7842 (mt0) cc_final: 0.7142 (mm-40) REVERT: G 142 MET cc_start: 0.8700 (ptp) cc_final: 0.8361 (ptt) REVERT: G 172 GLU cc_start: 0.8313 (mt-10) cc_final: 0.7912 (mp0) REVERT: G 175 CYS cc_start: 0.7399 (m) cc_final: 0.6862 (m) REVERT: G 181 CYS cc_start: 0.8205 (m) cc_final: 0.7938 (m) REVERT: G 219 GLN cc_start: 0.7292 (tt0) cc_final: 0.6997 (tp40) REVERT: G 225 GLN cc_start: 0.6604 (tp-100) cc_final: 0.6263 (mm-40) REVERT: G 238 GLU cc_start: 0.8016 (mt-10) cc_final: 0.7137 (mp0) REVERT: G 241 ARG cc_start: 0.7430 (ptm-80) cc_final: 0.6762 (ptt90) REVERT: G 260 GLU cc_start: 0.7400 (mt-10) cc_final: 0.6715 (mp0) REVERT: G 271 MET cc_start: 0.6266 (mmp) cc_final: 0.5928 (mmm) REVERT: H 23 ARG cc_start: 0.6414 (OUTLIER) cc_final: 0.4689 (mmt-90) REVERT: H 33 GLU cc_start: 0.6928 (OUTLIER) cc_final: 0.6398 (mp0) REVERT: H 38 PHE cc_start: 0.7758 (m-80) cc_final: 0.7102 (m-80) REVERT: H 41 LEU cc_start: 0.7159 (mt) cc_final: 0.6771 (mt) REVERT: H 57 GLU cc_start: 0.7455 (OUTLIER) cc_final: 0.6657 (pm20) REVERT: H 84 MET cc_start: 0.6617 (tpp) cc_final: 0.6351 (mmm) REVERT: H 91 MET cc_start: 0.7390 (mtp) cc_final: 0.6976 (mtp) REVERT: H 95 TYR cc_start: 0.7714 (p90) cc_final: 0.6278 (p90) REVERT: H 98 PHE cc_start: 0.7391 (m-80) cc_final: 0.6901 (m-80) REVERT: H 126 LYS cc_start: 0.7456 (tppt) cc_final: 0.7200 (tppt) REVERT: H 134 GLU cc_start: 0.6794 (tt0) cc_final: 0.6203 (mm-30) REVERT: I 21 ARG cc_start: 0.7225 (ptt180) cc_final: 0.6648 (ptt-90) REVERT: I 45 GLU cc_start: 0.6821 (mp0) cc_final: 0.6539 (pt0) REVERT: I 57 TYR cc_start: 0.7342 (t80) cc_final: 0.6822 (t80) REVERT: I 130 ASP cc_start: 0.7554 (t70) cc_final: 0.7095 (t0) REVERT: I 175 LYS cc_start: 0.7965 (tttt) cc_final: 0.7472 (tptp) REVERT: I 177 THR cc_start: 0.7660 (m) cc_final: 0.7263 (p) REVERT: J 10 MET cc_start: 0.7167 (OUTLIER) cc_final: 0.6940 (ttm) REVERT: J 14 ARG cc_start: 0.6707 (ptt90) cc_final: 0.6078 (ptt180) REVERT: J 31 LEU cc_start: 0.5614 (tp) cc_final: 0.5258 (mt) REVERT: J 62 ARG cc_start: 0.6532 (ttm110) cc_final: 0.6086 (mtp-110) REVERT: J 83 LYS cc_start: 0.6659 (ttpp) cc_final: 0.6010 (tptt) REVERT: J 118 ASP cc_start: 0.5913 (m-30) cc_final: 0.5400 (t0) REVERT: J 126 MET cc_start: 0.6409 (ttm) cc_final: 0.6193 (ttp) REVERT: J 143 LYS cc_start: 0.7403 (OUTLIER) cc_final: 0.7059 (tttt) REVERT: J 152 SER cc_start: 0.8388 (t) cc_final: 0.7965 (p) REVERT: K 3 SER cc_start: 0.7962 (p) cc_final: 0.7637 (m) REVERT: K 4 LYS cc_start: 0.7324 (mptt) cc_final: 0.6932 (mppt) REVERT: K 6 ASN cc_start: 0.8324 (m110) cc_final: 0.7933 (m-40) REVERT: K 19 ARG cc_start: 0.7790 (mmt180) cc_final: 0.7383 (ttp-170) REVERT: K 36 LEU cc_start: 0.7432 (mt) cc_final: 0.7066 (mp) REVERT: K 52 LEU cc_start: 0.6871 (OUTLIER) cc_final: 0.6386 (pp) REVERT: K 115 LEU cc_start: 0.7490 (OUTLIER) cc_final: 0.7180 (tt) REVERT: K 177 GLU cc_start: 0.7941 (OUTLIER) cc_final: 0.7321 (tp30) REVERT: K 180 PHE cc_start: 0.6092 (OUTLIER) cc_final: 0.4697 (p90) REVERT: L 17 GLN cc_start: 0.7086 (mt0) cc_final: 0.6831 (mt0) REVERT: L 60 THR cc_start: 0.7866 (m) cc_final: 0.7497 (m) REVERT: L 76 LYS cc_start: 0.7860 (mtpp) cc_final: 0.7248 (mmmt) REVERT: L 90 GLN cc_start: 0.6777 (mm-40) cc_final: 0.6403 (mm110) REVERT: M 5 LYS cc_start: 0.7299 (tptm) cc_final: 0.6844 (tppp) REVERT: M 85 LYS cc_start: 0.8421 (ttpp) cc_final: 0.8125 (tttp) REVERT: M 104 GLU cc_start: 0.8163 (OUTLIER) cc_final: 0.7641 (tm-30) REVERT: M 132 GLU cc_start: 0.8744 (mt-10) cc_final: 0.8468 (mt-10) REVERT: M 188 SER cc_start: 0.8397 (OUTLIER) cc_final: 0.7968 (p) REVERT: N 70 LYS cc_start: 0.7683 (mtpp) cc_final: 0.7354 (mmtm) REVERT: N 92 GLU cc_start: 0.7773 (mt-10) cc_final: 0.6990 (mt-10) REVERT: N 119 LYS cc_start: 0.7370 (mttt) cc_final: 0.7107 (mtpp) REVERT: N 122 ARG cc_start: 0.7135 (mmt90) cc_final: 0.6404 (tpt90) REVERT: N 125 ARG cc_start: 0.7968 (mtp-110) cc_final: 0.7649 (mtm110) REVERT: N 196 LYS cc_start: 0.6946 (tttp) cc_final: 0.6474 (ttpt) REVERT: N 200 ASN cc_start: 0.7330 (OUTLIER) cc_final: 0.6980 (p0) REVERT: N 210 GLN cc_start: 0.7151 (mm110) cc_final: 0.6895 (mm110) REVERT: N 239 GLU cc_start: 0.8059 (tt0) cc_final: 0.7637 (tm-30) REVERT: N 240 ARG cc_start: 0.7730 (OUTLIER) cc_final: 0.7240 (tmm160) REVERT: O 63 CYS cc_start: 0.8219 (OUTLIER) cc_final: 0.7747 (p) REVERT: O 83 LYS cc_start: 0.7754 (mmmt) cc_final: 0.7441 (mtpt) REVERT: O 134 ARG cc_start: 0.8052 (mtt180) cc_final: 0.7584 (ttm110) REVERT: O 141 ARG cc_start: 0.7020 (mtt180) cc_final: 0.6222 (mtm110) REVERT: O 146 MET cc_start: 0.7712 (mtm) cc_final: 0.7271 (mmm) REVERT: P 12 LYS cc_start: 0.6996 (mtmm) cc_final: 0.6226 (mmmt) REVERT: P 13 LYS cc_start: 0.6647 (mtpp) cc_final: 0.6138 (mtpp) REVERT: P 43 ARG cc_start: 0.7240 (mtt180) cc_final: 0.6926 (mtm180) REVERT: P 75 GLU cc_start: 0.7912 (tm-30) cc_final: 0.7592 (mp0) REVERT: P 84 SER cc_start: 0.7257 (p) cc_final: 0.7010 (p) REVERT: P 105 SER cc_start: 0.8320 (m) cc_final: 0.8022 (t) REVERT: P 118 GLU cc_start: 0.8224 (tp30) cc_final: 0.7465 (tp30) REVERT: P 134 LYS cc_start: 0.7234 (mttt) cc_final: 0.6729 (mmmt) REVERT: P 171 ARG cc_start: 0.6725 (OUTLIER) cc_final: 0.6379 (ptt-90) REVERT: Q 60 TYR cc_start: 0.8079 (t80) cc_final: 0.7827 (t80) REVERT: Q 67 GLU cc_start: 0.7286 (tt0) cc_final: 0.7077 (mm-30) REVERT: Q 112 LYS cc_start: 0.8040 (mmtp) cc_final: 0.7785 (mmmm) REVERT: Q 114 ILE cc_start: 0.7776 (mt) cc_final: 0.7535 (tt) REVERT: Q 174 MET cc_start: 0.5978 (mtp) cc_final: 0.5645 (mtp) REVERT: R 8 GLN cc_start: 0.7202 (tt0) cc_final: 0.6510 (pm20) REVERT: R 41 LYS cc_start: 0.7897 (ttpt) cc_final: 0.7607 (mttm) REVERT: R 60 LYS cc_start: 0.7029 (tttt) cc_final: 0.6580 (ttmt) REVERT: R 74 LYS cc_start: 0.5592 (tttt) cc_final: 0.5054 (tppt) REVERT: R 147 GLN cc_start: 0.6892 (mm110) cc_final: 0.6641 (mm-40) REVERT: R 152 SER cc_start: 0.8270 (t) cc_final: 0.7701 (p) REVERT: S 4 SER cc_start: 0.7740 (m) cc_final: 0.7415 (p) REVERT: S 29 ARG cc_start: 0.7950 (ttp80) cc_final: 0.7639 (ptm160) REVERT: S 33 ILE cc_start: 0.7227 (pt) cc_final: 0.6848 (mt) REVERT: S 89 ILE cc_start: 0.7714 (tt) cc_final: 0.7426 (pt) REVERT: S 136 LYS cc_start: 0.7869 (mttt) cc_final: 0.7484 (mtpt) REVERT: T 27 LYS cc_start: 0.7085 (mtpt) cc_final: 0.6718 (mtpt) REVERT: T 29 LYS cc_start: 0.6067 (tttp) cc_final: 0.5261 (mmtt) REVERT: T 109 ARG cc_start: 0.7332 (ptm160) cc_final: 0.7006 (ptm160) REVERT: U 14 ARG cc_start: 0.8035 (ttp-110) cc_final: 0.7541 (ttp80) REVERT: U 34 LYS cc_start: 0.8176 (mmtp) cc_final: 0.7738 (mmtt) REVERT: U 66 LYS cc_start: 0.7936 (ptpt) cc_final: 0.7387 (mtmm) REVERT: U 74 LYS cc_start: 0.7220 (mttm) cc_final: 0.6649 (mtmm) REVERT: U 93 TYR cc_start: 0.8247 (p90) cc_final: 0.7669 (p90) REVERT: V 19 ARG cc_start: 0.7843 (mtm180) cc_final: 0.7384 (mmp80) REVERT: V 50 LYS cc_start: 0.7772 (mttt) cc_final: 0.7560 (mtmm) REVERT: W 57 LYS cc_start: 0.8235 (OUTLIER) cc_final: 0.7985 (mttm) REVERT: W 82 ASP cc_start: 0.6985 (OUTLIER) cc_final: 0.6658 (p0) REVERT: W 97 MET cc_start: 0.7238 (tpp) cc_final: 0.6919 (tpp) REVERT: W 98 LYS cc_start: 0.7546 (tttt) cc_final: 0.7180 (mmtm) REVERT: W 113 ARG cc_start: 0.7766 (mmm160) cc_final: 0.7204 (tpp-160) REVERT: X 6 GLN cc_start: 0.7131 (OUTLIER) cc_final: 0.6638 (pm20) REVERT: X 14 SER cc_start: 0.8217 (t) cc_final: 0.7928 (m) REVERT: X 24 SER cc_start: 0.8451 (t) cc_final: 0.7948 (p) REVERT: X 51 LYS cc_start: 0.6755 (ttpt) cc_final: 0.6227 (ttmm) REVERT: X 54 GLU cc_start: 0.7365 (mt-10) cc_final: 0.6602 (mm-30) REVERT: X 68 LYS cc_start: 0.7317 (ttmm) cc_final: 0.6660 (tttm) REVERT: X 71 LYS cc_start: 0.8031 (tttt) cc_final: 0.7646 (mtpp) REVERT: X 107 LYS cc_start: 0.6726 (pttp) cc_final: 0.6369 (ptpp) REVERT: X 115 LYS cc_start: 0.7532 (tttt) cc_final: 0.7163 (tttp) REVERT: X 119 GLU cc_start: 0.7719 (mt-10) cc_final: 0.7468 (mt-10) REVERT: Y 80 MET cc_start: 0.7769 (OUTLIER) cc_final: 0.7530 (tpt) REVERT: Y 82 THR cc_start: 0.8204 (m) cc_final: 0.7722 (p) REVERT: Y 83 ARG cc_start: 0.8280 (ttp-110) cc_final: 0.8051 (ptp-170) REVERT: Y 98 GLU cc_start: 0.6260 (OUTLIER) cc_final: 0.5692 (tp30) REVERT: Y 144 LEU cc_start: 0.7495 (OUTLIER) cc_final: 0.7045 (tm) REVERT: Z 11 ARG cc_start: 0.7683 (OUTLIER) cc_final: 0.7026 (mmm160) REVERT: Z 27 LYS cc_start: 0.7464 (mttt) cc_final: 0.7210 (mtpp) REVERT: Z 88 GLU cc_start: 0.7632 (mm-30) cc_final: 0.7282 (pp20) REVERT: Z 91 GLU cc_start: 0.7791 (mt-10) cc_final: 0.7510 (mt-10) REVERT: Z 118 LYS cc_start: 0.8204 (mtpp) cc_final: 0.7672 (mmtt) REVERT: Z 122 ILE cc_start: 0.7794 (OUTLIER) cc_final: 0.7542 (mt) REVERT: Z 124 LYS cc_start: 0.7749 (mttt) cc_final: 0.7177 (mtpt) REVERT: Z 133 GLU cc_start: 0.7205 (OUTLIER) cc_final: 0.6894 (tm-30) REVERT: a 18 ARG cc_start: 0.8016 (tpp-160) cc_final: 0.7190 (ttm170) REVERT: a 23 LYS cc_start: 0.8074 (tppp) cc_final: 0.7821 (tppp) REVERT: b 18 GLN cc_start: 0.7973 (pt0) cc_final: 0.7029 (mp10) REVERT: b 89 ARG cc_start: 0.7778 (ptp90) cc_final: 0.7480 (ptp90) REVERT: c 43 GLU cc_start: 0.6954 (OUTLIER) cc_final: 0.6377 (mp0) REVERT: d 8 LYS cc_start: 0.8284 (tttt) cc_final: 0.7428 (tptp) REVERT: d 17 LYS cc_start: 0.7950 (mtpp) cc_final: 0.7394 (mtmm) REVERT: d 23 GLN cc_start: 0.8709 (mt0) cc_final: 0.8248 (mt0) REVERT: d 82 LYS cc_start: 0.6840 (mtpp) cc_final: 0.6474 (mmmt) REVERT: e 38 GLU cc_start: 0.7338 (pt0) cc_final: 0.7028 (pt0) REVERT: e 47 GLN cc_start: 0.8417 (tt0) cc_final: 0.8084 (tp-100) REVERT: e 69 TYR cc_start: 0.7730 (m-80) cc_final: 0.7045 (m-80) REVERT: e 97 SER cc_start: 0.8470 (t) cc_final: 0.8184 (p) REVERT: e 98 SER cc_start: 0.8040 (OUTLIER) cc_final: 0.7725 (p) REVERT: e 110 SER cc_start: 0.7915 (t) cc_final: 0.7083 (p) REVERT: f 29 LYS cc_start: 0.7445 (tttt) cc_final: 0.6851 (ttpt) REVERT: f 40 SER cc_start: 0.7665 (m) cc_final: 0.7385 (t) REVERT: f 62 LEU cc_start: 0.7091 (mt) cc_final: 0.6802 (mt) REVERT: g 5 ARG cc_start: 0.7216 (mtt90) cc_final: 0.6919 (mtt90) REVERT: g 16 GLU cc_start: 0.7280 (OUTLIER) cc_final: 0.7044 (mt-10) REVERT: g 28 LEU cc_start: 0.7869 (tp) cc_final: 0.7581 (tp) REVERT: g 86 LYS cc_start: 0.7071 (ttmt) cc_final: 0.6724 (tttp) REVERT: g 107 LYS cc_start: 0.7048 (mttt) cc_final: 0.6756 (mmtt) REVERT: h 29 LYS cc_start: 0.6954 (ttpt) cc_final: 0.6085 (mmtt) REVERT: h 43 GLN cc_start: 0.7956 (tp-100) cc_final: 0.7632 (tm-30) REVERT: h 59 LYS cc_start: 0.8191 (mttt) cc_final: 0.7780 (ttmm) REVERT: h 68 ARG cc_start: 0.7312 (tpp-160) cc_final: 0.7097 (mmp80) REVERT: i 17 LYS cc_start: 0.8217 (mttt) cc_final: 0.7999 (mttm) REVERT: i 60 HIS cc_start: 0.8497 (m-70) cc_final: 0.8239 (m90) REVERT: j 11 PHE cc_start: 0.6836 (t80) cc_final: 0.6527 (t80) REVERT: j 17 ARG cc_start: 0.6990 (ttp80) cc_final: 0.6746 (ttp-170) REVERT: j 19 ASP cc_start: 0.7914 (p0) cc_final: 0.7403 (p0) REVERT: k 17 GLN cc_start: 0.7089 (mt0) cc_final: 0.6629 (tp40) REVERT: k 36 ARG cc_start: 0.7053 (OUTLIER) cc_final: 0.6778 (ptp-170) REVERT: l 92 GLU cc_start: 0.7415 (mt-10) cc_final: 0.7028 (mt-10) REVERT: l 94 LYS cc_start: 0.7379 (mttt) cc_final: 0.7080 (mtmt) REVERT: n 16 LYS cc_start: 0.7863 (mttt) cc_final: 0.7516 (mtpp) REVERT: n 24 LYS cc_start: 0.7196 (mttt) cc_final: 0.6726 (mttp) REVERT: n 32 LYS cc_start: 0.7602 (mttt) cc_final: 0.7182 (mmtp) REVERT: n 61 LYS cc_start: 0.7292 (mtmm) cc_final: 0.7065 (mtpp) REVERT: n 92 GLU cc_start: 0.7463 (pt0) cc_final: 0.7073 (pt0) REVERT: o 6 LYS cc_start: 0.7522 (tttm) cc_final: 0.7147 (ttpt) REVERT: o 7 LYS cc_start: 0.7097 (ptpt) cc_final: 0.6689 (ptpt) REVERT: o 58 ARG cc_start: 0.7436 (ttt-90) cc_final: 0.7006 (ttt-90) REVERT: p 13 ARG cc_start: 0.8070 (ttm170) cc_final: 0.7653 (tpp80) REVERT: p 19 ARG cc_start: 0.6868 (mtt-85) cc_final: 0.6581 (mmt-90) REVERT: p 30 ARG cc_start: 0.8037 (mtp180) cc_final: 0.7658 (mtm110) REVERT: p 31 MET cc_start: 0.7609 (mmm) cc_final: 0.7037 (mtp) REVERT: p 59 ASN cc_start: 0.7614 (m-40) cc_final: 0.7335 (m-40) REVERT: p 61 CYS cc_start: 0.9099 (p) cc_final: 0.8856 (p) REVERT: p 72 ARG cc_start: 0.6181 (mmt90) cc_final: 0.5763 (mmt90) REVERT: p 74 MET cc_start: 0.8726 (ptp) cc_final: 0.8162 (ptt) REVERT: p 109 LYS cc_start: 0.7679 (ptmt) cc_final: 0.7366 (tptt) outliers start: 302 outliers final: 227 residues processed: 1544 average time/residue: 1.1951 time to fit residues: 3026.4541 Evaluate side-chains 1595 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 268 poor density : 1327 time to evaluate : 5.789 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 72 ASN Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 97 THR Chi-restraints excluded: chain A residue 193 ARG Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 10 ARG Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 76 VAL Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 168 THR Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 209 THR Chi-restraints excluded: chain B residue 214 ILE Chi-restraints excluded: chain B residue 217 ILE Chi-restraints excluded: chain B residue 228 VAL Chi-restraints excluded: chain B residue 234 VAL Chi-restraints excluded: chain B residue 243 ARG Chi-restraints excluded: chain B residue 356 LYS Chi-restraints excluded: chain C residue 3 THR Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 63 SER Chi-restraints excluded: chain C residue 65 GLU Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 96 CYS Chi-restraints excluded: chain C residue 107 THR Chi-restraints excluded: chain C residue 233 VAL Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 291 ASP Chi-restraints excluded: chain C residue 293 SER Chi-restraints excluded: chain C residue 326 HIS Chi-restraints excluded: chain D residue 68 THR Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 92 LEU Chi-restraints excluded: chain D residue 149 ILE Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain D residue 176 ILE Chi-restraints excluded: chain D residue 196 GLU Chi-restraints excluded: chain D residue 232 ASN Chi-restraints excluded: chain E residue 36 LEU Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain F residue 18 VAL Chi-restraints excluded: chain F residue 24 THR Chi-restraints excluded: chain F residue 54 LEU Chi-restraints excluded: chain F residue 57 ARG Chi-restraints excluded: chain F residue 92 LYS Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 135 GLU Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 158 ILE Chi-restraints excluded: chain F residue 160 LYS Chi-restraints excluded: chain F residue 184 SER Chi-restraints excluded: chain F residue 190 TYR Chi-restraints excluded: chain F residue 242 ASP Chi-restraints excluded: chain F residue 246 ARG Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 75 ARG Chi-restraints excluded: chain G residue 161 LEU Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 216 LYS Chi-restraints excluded: chain G residue 218 ASP Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 247 ILE Chi-restraints excluded: chain G residue 266 GLU Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 33 GLU Chi-restraints excluded: chain H residue 35 THR Chi-restraints excluded: chain H residue 43 VAL Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 102 VAL Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 184 SER Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 54 SER Chi-restraints excluded: chain I residue 63 GLU Chi-restraints excluded: chain I residue 96 VAL Chi-restraints excluded: chain I residue 102 MET Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 178 LYS Chi-restraints excluded: chain J residue 10 MET Chi-restraints excluded: chain J residue 47 GLN Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain J residue 143 LYS Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain J residue 159 ASP Chi-restraints excluded: chain K residue 23 THR Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 66 LEU Chi-restraints excluded: chain K residue 82 VAL Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 121 LYS Chi-restraints excluded: chain K residue 152 HIS Chi-restraints excluded: chain K residue 177 GLU Chi-restraints excluded: chain K residue 180 PHE Chi-restraints excluded: chain K residue 181 MET Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain K residue 195 ASN Chi-restraints excluded: chain L residue 4 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 21 ASP Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 57 ILE Chi-restraints excluded: chain L residue 75 LEU Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 128 LYS Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 29 GLU Chi-restraints excluded: chain M residue 37 HIS Chi-restraints excluded: chain M residue 60 VAL Chi-restraints excluded: chain M residue 66 VAL Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 161 GLU Chi-restraints excluded: chain M residue 185 LEU Chi-restraints excluded: chain M residue 188 SER Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 179 GLU Chi-restraints excluded: chain N residue 188 SER Chi-restraints excluded: chain N residue 200 ASN Chi-restraints excluded: chain N residue 224 GLU Chi-restraints excluded: chain N residue 228 THR Chi-restraints excluded: chain N residue 240 ARG Chi-restraints excluded: chain N residue 241 THR Chi-restraints excluded: chain N residue 242 LYS Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 63 CYS Chi-restraints excluded: chain O residue 98 LEU Chi-restraints excluded: chain O residue 113 LEU Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 125 VAL Chi-restraints excluded: chain O residue 130 LYS Chi-restraints excluded: chain O residue 135 THR Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 154 VAL Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 171 ARG Chi-restraints excluded: chain Q residue 13 ILE Chi-restraints excluded: chain Q residue 49 ILE Chi-restraints excluded: chain Q residue 50 ILE Chi-restraints excluded: chain Q residue 120 HIS Chi-restraints excluded: chain Q residue 133 ASN Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 46 SER Chi-restraints excluded: chain R residue 53 LYS Chi-restraints excluded: chain R residue 62 THR Chi-restraints excluded: chain R residue 65 ILE Chi-restraints excluded: chain R residue 81 ASN Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 165 THR Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 172 VAL Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 32 VAL Chi-restraints excluded: chain S residue 35 LYS Chi-restraints excluded: chain S residue 77 ASN Chi-restraints excluded: chain S residue 85 ILE Chi-restraints excluded: chain S residue 111 GLU Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 43 ILE Chi-restraints excluded: chain T residue 91 ILE Chi-restraints excluded: chain T residue 106 ASP Chi-restraints excluded: chain U residue 73 LYS Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain U residue 136 THR Chi-restraints excluded: chain V residue 54 VAL Chi-restraints excluded: chain V residue 59 THR Chi-restraints excluded: chain W residue 42 ARG Chi-restraints excluded: chain W residue 57 LYS Chi-restraints excluded: chain W residue 82 ASP Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 93 THR Chi-restraints excluded: chain W residue 111 ASP Chi-restraints excluded: chain W residue 128 ASP Chi-restraints excluded: chain X residue 6 GLN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 55 VAL Chi-restraints excluded: chain Y residue 4 LEU Chi-restraints excluded: chain Y residue 80 MET Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 98 GLU Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Z residue 11 ARG Chi-restraints excluded: chain Z residue 59 ARG Chi-restraints excluded: chain Z residue 73 VAL Chi-restraints excluded: chain Z residue 75 VAL Chi-restraints excluded: chain Z residue 105 SER Chi-restraints excluded: chain Z residue 116 LEU Chi-restraints excluded: chain Z residue 122 ILE Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain Z residue 133 GLU Chi-restraints excluded: chain a residue 8 THR Chi-restraints excluded: chain b residue 25 LYS Chi-restraints excluded: chain b residue 104 ILE Chi-restraints excluded: chain c residue 43 GLU Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 88 ASN Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 116 TYR Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 77 LEU Chi-restraints excluded: chain d residue 78 VAL Chi-restraints excluded: chain d residue 92 THR Chi-restraints excluded: chain d residue 101 ASN Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 37 LEU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 92 SER Chi-restraints excluded: chain e residue 94 LEU Chi-restraints excluded: chain e residue 98 SER Chi-restraints excluded: chain f residue 4 ARG Chi-restraints excluded: chain f residue 5 LEU Chi-restraints excluded: chain f residue 30 VAL Chi-restraints excluded: chain f residue 34 ASN Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 71 THR Chi-restraints excluded: chain f residue 79 SER Chi-restraints excluded: chain g residue 16 GLU Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 47 VAL Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 59 THR Chi-restraints excluded: chain g residue 81 ASN Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain h residue 17 LYS Chi-restraints excluded: chain h residue 30 LEU Chi-restraints excluded: chain h residue 35 SER Chi-restraints excluded: chain h residue 79 THR Chi-restraints excluded: chain i residue 36 THR Chi-restraints excluded: chain i residue 67 CYS Chi-restraints excluded: chain j residue 55 THR Chi-restraints excluded: chain k residue 13 LEU Chi-restraints excluded: chain k residue 31 THR Chi-restraints excluded: chain k residue 36 ARG Chi-restraints excluded: chain k residue 41 ARG Chi-restraints excluded: chain n residue 10 THR Chi-restraints excluded: chain n residue 26 SER Chi-restraints excluded: chain n residue 36 VAL Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 38 SER Chi-restraints excluded: chain o residue 52 VAL Chi-restraints excluded: chain o residue 70 THR Chi-restraints excluded: chain o residue 73 THR Chi-restraints excluded: chain p residue 26 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 935 random chunks: chunk 557 optimal weight: 9.9990 chunk 359 optimal weight: 3.9990 chunk 538 optimal weight: 0.0060 chunk 271 optimal weight: 6.9990 chunk 177 optimal weight: 8.9990 chunk 174 optimal weight: 7.9990 chunk 572 optimal weight: 1.9990 chunk 613 optimal weight: 6.9990 chunk 445 optimal weight: 10.0000 chunk 83 optimal weight: 8.9990 chunk 708 optimal weight: 6.9990 overall best weight: 4.0004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 353 GLN ** D 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 198 HIS D 232 ASN E 185 ASN F 214 ASN G 80 GLN I 84 ASN I 133 GLN ** J 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 65 ASN ** L 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 37 HIS ** N 265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 49 GLN Y 127 ASN Z 60 HIS d 116 GLN ** f 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 99 GLN j 65 GLN l 87 GLN ** n 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7487 moved from start: 0.3667 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.087 130701 Z= 0.366 Angle : 0.684 13.894 192312 Z= 0.346 Chirality : 0.041 0.291 24116 Planarity : 0.006 0.070 11934 Dihedral : 22.964 179.813 58959 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 8.38 Ramachandran Plot: Outliers : 0.50 % Allowed : 6.74 % Favored : 92.77 % Rotamer: Outliers : 6.18 % Allowed : 21.14 % Favored : 72.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.14 % 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: -1.17 (0.10), residues: 6041 helix: 0.41 (0.12), residues: 1972 sheet: -1.18 (0.17), residues: 878 loop : -1.42 (0.10), residues: 3191 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP M 121 HIS 0.009 0.002 HIS E 189 PHE 0.022 0.002 PHE C 386 TYR 0.024 0.002 TYR T 98 ARG 0.011 0.001 ARG Q 125 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1683 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 1354 time to evaluate : 5.817 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: A 10 LYS cc_start: 0.8735 (mttt) cc_final: 0.8457 (mmmm) REVERT: A 28 LYS cc_start: 0.6826 (mttm) cc_final: 0.6307 (mmtm) REVERT: A 46 LYS cc_start: 0.7931 (mmtp) cc_final: 0.7479 (mmtt) REVERT: A 70 LYS cc_start: 0.7526 (pttt) cc_final: 0.7258 (ptpt) REVERT: A 133 TYR cc_start: 0.8395 (p90) cc_final: 0.7559 (p90) REVERT: A 223 SER cc_start: 0.8390 (m) cc_final: 0.7702 (p) REVERT: A 247 ARG cc_start: 0.6694 (mtt180) cc_final: 0.6285 (ptp-110) REVERT: B 7 GLU cc_start: 0.4880 (OUTLIER) cc_final: 0.3499 (mm-30) REVERT: B 10 ARG cc_start: 0.8173 (OUTLIER) cc_final: 0.6594 (ttt90) REVERT: B 24 ARG cc_start: 0.8039 (ptp-110) cc_final: 0.7408 (ptp-110) REVERT: B 59 GLU cc_start: 0.7700 (tt0) cc_final: 0.6707 (tp30) REVERT: B 60 LEU cc_start: 0.8145 (OUTLIER) cc_final: 0.7550 (tp) REVERT: B 71 GLU cc_start: 0.7101 (mp0) cc_final: 0.6240 (mp0) REVERT: B 109 HIS cc_start: 0.7640 (m-70) cc_final: 0.7364 (t70) REVERT: B 121 ASN cc_start: 0.8424 (m-40) cc_final: 0.8118 (m-40) REVERT: B 144 GLU cc_start: 0.8061 (mt-10) cc_final: 0.7809 (tm-30) REVERT: B 173 LYS cc_start: 0.7536 (mptt) cc_final: 0.7016 (mtmt) REVERT: B 196 LYS cc_start: 0.8049 (mttt) cc_final: 0.7675 (ttmm) REVERT: B 247 LYS cc_start: 0.8198 (pttt) cc_final: 0.7859 (pttp) REVERT: B 262 GLN cc_start: 0.7842 (mp10) cc_final: 0.7232 (mp10) REVERT: B 374 GLU cc_start: 0.8039 (tt0) cc_final: 0.7728 (tm-30) REVERT: C 65 GLU cc_start: 0.7302 (OUTLIER) cc_final: 0.6935 (tt0) REVERT: C 71 ARG cc_start: 0.7950 (mtp85) cc_final: 0.7166 (mtm180) REVERT: C 138 MET cc_start: 0.7408 (ttt) cc_final: 0.6932 (mmm) REVERT: C 157 LYS cc_start: 0.7680 (mttt) cc_final: 0.7285 (mmtm) REVERT: C 166 GLU cc_start: 0.6793 (mt-10) cc_final: 0.6499 (mm-30) REVERT: C 176 CYS cc_start: 0.7108 (m) cc_final: 0.6767 (p) REVERT: C 181 GLU cc_start: 0.7048 (tp30) cc_final: 0.6364 (tm-30) REVERT: C 214 GLU cc_start: 0.7206 (mm-30) cc_final: 0.6877 (pm20) REVERT: C 220 ARG cc_start: 0.7122 (mtt90) cc_final: 0.6457 (mtt180) REVERT: C 237 ASN cc_start: 0.8161 (p0) cc_final: 0.7529 (p0) REVERT: C 267 ARG cc_start: 0.7499 (tpt170) cc_final: 0.7244 (mmm-85) REVERT: C 294 ARG cc_start: 0.7957 (mmm-85) cc_final: 0.7666 (mmm160) REVERT: C 326 HIS cc_start: 0.6430 (OUTLIER) cc_final: 0.6195 (t-170) REVERT: C 331 ARG cc_start: 0.7234 (ttp-170) cc_final: 0.6839 (ttp-170) REVERT: C 360 LYS cc_start: 0.7250 (ttmm) cc_final: 0.7017 (ptpt) REVERT: D 5 LYS cc_start: 0.6870 (ttpt) cc_final: 0.6421 (tptt) REVERT: D 75 LEU cc_start: 0.7457 (OUTLIER) cc_final: 0.6892 (tp) REVERT: D 79 GLU cc_start: 0.8033 (mt-10) cc_final: 0.7527 (mt-10) REVERT: D 82 GLU cc_start: 0.7457 (mt-10) cc_final: 0.7038 (mt-10) REVERT: D 85 ARG cc_start: 0.7223 (ttm170) cc_final: 0.6861 (ttt180) REVERT: D 120 GLU cc_start: 0.7987 (mt-10) cc_final: 0.7560 (tm-30) REVERT: D 151 ARG cc_start: 0.6887 (OUTLIER) cc_final: 0.6559 (ttt-90) REVERT: D 211 MET cc_start: 0.7547 (mtm) cc_final: 0.6989 (tmm) REVERT: D 289 LYS cc_start: 0.6024 (tttt) cc_final: 0.5432 (tptt) REVERT: E 79 ASN cc_start: 0.7577 (m110) cc_final: 0.7336 (m-40) REVERT: E 89 ARG cc_start: 0.8467 (mmt90) cc_final: 0.8105 (mmm-85) REVERT: E 104 ASP cc_start: 0.7730 (m-30) cc_final: 0.7322 (m-30) REVERT: E 108 ILE cc_start: 0.6815 (mt) cc_final: 0.6607 (mm) REVERT: E 109 LYS cc_start: 0.7538 (mttt) cc_final: 0.6995 (mmtt) REVERT: F 41 GLU cc_start: 0.6774 (tt0) cc_final: 0.6334 (mm-30) REVERT: F 46 LYS cc_start: 0.6825 (tttt) cc_final: 0.6089 (tppt) REVERT: F 50 GLN cc_start: 0.7335 (tt0) cc_final: 0.6955 (mm-40) REVERT: F 78 GLU cc_start: 0.7698 (tt0) cc_final: 0.7369 (mt-10) REVERT: F 88 GLU cc_start: 0.7897 (pt0) cc_final: 0.7450 (mp0) REVERT: F 90 GLU cc_start: 0.8146 (mt-10) cc_final: 0.7377 (mt-10) REVERT: F 111 MET cc_start: 0.7754 (OUTLIER) cc_final: 0.7350 (ttt) REVERT: F 135 GLU cc_start: 0.7367 (OUTLIER) cc_final: 0.6683 (tp30) REVERT: F 144 ILE cc_start: 0.7700 (OUTLIER) cc_final: 0.7323 (pt) REVERT: F 168 LYS cc_start: 0.7842 (mptt) cc_final: 0.7260 (ptpp) REVERT: F 189 LYS cc_start: 0.8281 (mttt) cc_final: 0.7884 (mmtm) REVERT: F 242 ASP cc_start: 0.7822 (OUTLIER) cc_final: 0.7236 (m-30) REVERT: F 246 ARG cc_start: 0.7473 (OUTLIER) cc_final: 0.6078 (ptt180) REVERT: G 56 ARG cc_start: 0.7455 (mmt90) cc_final: 0.6859 (mtt180) REVERT: G 75 ARG cc_start: 0.8051 (OUTLIER) cc_final: 0.7787 (ttm-80) REVERT: G 79 MET cc_start: 0.7621 (OUTLIER) cc_final: 0.7362 (mmm) REVERT: G 105 ARG cc_start: 0.7327 (ptm160) cc_final: 0.7058 (ttm-80) REVERT: G 113 GLU cc_start: 0.7813 (pm20) cc_final: 0.6576 (pt0) REVERT: G 117 GLU cc_start: 0.7446 (tt0) cc_final: 0.6583 (tm-30) REVERT: G 119 LYS cc_start: 0.7406 (ttmt) cc_final: 0.6961 (tptt) REVERT: G 120 GLN cc_start: 0.7834 (mt0) cc_final: 0.7061 (mm-40) REVERT: G 142 MET cc_start: 0.8688 (ptp) cc_final: 0.8351 (ptt) REVERT: G 172 GLU cc_start: 0.8325 (mt-10) cc_final: 0.7927 (mp0) REVERT: G 175 CYS cc_start: 0.7468 (m) cc_final: 0.6934 (m) REVERT: G 181 CYS cc_start: 0.8159 (m) cc_final: 0.7877 (m) REVERT: G 219 GLN cc_start: 0.7325 (tt0) cc_final: 0.6997 (tp40) REVERT: G 241 ARG cc_start: 0.7451 (ptm-80) cc_final: 0.6814 (ptt90) REVERT: G 260 GLU cc_start: 0.7454 (mt-10) cc_final: 0.6666 (mp0) REVERT: G 271 MET cc_start: 0.6324 (mmp) cc_final: 0.6007 (mmm) REVERT: H 33 GLU cc_start: 0.7154 (OUTLIER) cc_final: 0.6591 (mp0) REVERT: H 57 GLU cc_start: 0.7542 (OUTLIER) cc_final: 0.6749 (pm20) REVERT: H 84 MET cc_start: 0.6678 (tpp) cc_final: 0.6436 (mmm) REVERT: H 91 MET cc_start: 0.7535 (mtp) cc_final: 0.7119 (mtp) REVERT: H 126 LYS cc_start: 0.7438 (tppt) cc_final: 0.7182 (tppt) REVERT: H 134 GLU cc_start: 0.6916 (tt0) cc_final: 0.6311 (mm-30) REVERT: I 21 ARG cc_start: 0.7424 (ptt180) cc_final: 0.6720 (ptt-90) REVERT: I 57 TYR cc_start: 0.7450 (t80) cc_final: 0.6928 (t80) REVERT: I 130 ASP cc_start: 0.7576 (t70) cc_final: 0.7146 (t0) REVERT: I 175 LYS cc_start: 0.7954 (tttt) cc_final: 0.7466 (tptp) REVERT: I 177 THR cc_start: 0.7644 (m) cc_final: 0.7254 (p) REVERT: J 14 ARG cc_start: 0.6738 (ptt90) cc_final: 0.6096 (ptt180) REVERT: J 26 GLU cc_start: 0.6601 (pm20) cc_final: 0.5924 (mm-30) REVERT: J 31 LEU cc_start: 0.5596 (tp) cc_final: 0.5246 (mt) REVERT: J 52 ARG cc_start: 0.7314 (mtm-85) cc_final: 0.6713 (mtm180) REVERT: J 62 ARG cc_start: 0.6729 (ttm110) cc_final: 0.6250 (mtt-85) REVERT: J 91 GLU cc_start: 0.7882 (tt0) cc_final: 0.7677 (tm-30) REVERT: J 118 ASP cc_start: 0.6021 (m-30) cc_final: 0.5567 (t0) REVERT: J 126 MET cc_start: 0.6493 (ttm) cc_final: 0.6259 (ttp) REVERT: J 143 LYS cc_start: 0.7458 (OUTLIER) cc_final: 0.7248 (tttt) REVERT: J 152 SER cc_start: 0.8415 (t) cc_final: 0.8052 (m) REVERT: K 3 SER cc_start: 0.8128 (p) cc_final: 0.7784 (m) REVERT: K 4 LYS cc_start: 0.7440 (mptt) cc_final: 0.7144 (mppt) REVERT: K 6 ASN cc_start: 0.8353 (m110) cc_final: 0.7936 (m110) REVERT: K 19 ARG cc_start: 0.7765 (mmt180) cc_final: 0.7381 (ttp-170) REVERT: K 36 LEU cc_start: 0.7371 (mt) cc_final: 0.7079 (mp) REVERT: K 52 LEU cc_start: 0.7194 (OUTLIER) cc_final: 0.6732 (pp) REVERT: K 115 LEU cc_start: 0.7577 (OUTLIER) cc_final: 0.7309 (tt) REVERT: K 177 GLU cc_start: 0.8020 (OUTLIER) cc_final: 0.7513 (tp30) REVERT: K 180 PHE cc_start: 0.6136 (OUTLIER) cc_final: 0.4426 (p90) REVERT: L 17 GLN cc_start: 0.7210 (mt0) cc_final: 0.6957 (mt0) REVERT: L 60 THR cc_start: 0.7898 (m) cc_final: 0.7552 (m) REVERT: L 61 ASP cc_start: 0.7749 (OUTLIER) cc_final: 0.7274 (t70) REVERT: L 90 GLN cc_start: 0.6795 (mm-40) cc_final: 0.6426 (mm110) REVERT: M 5 LYS cc_start: 0.7355 (tptm) cc_final: 0.6880 (tppp) REVERT: M 85 LYS cc_start: 0.8448 (ttpp) cc_final: 0.8131 (tttp) REVERT: M 104 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.7480 (tm-30) REVERT: M 132 GLU cc_start: 0.8748 (mt-10) cc_final: 0.8450 (mt-10) REVERT: N 70 LYS cc_start: 0.7797 (mtpp) cc_final: 0.7293 (mmtm) REVERT: N 92 GLU cc_start: 0.7812 (mt-10) cc_final: 0.7029 (mt-10) REVERT: N 119 LYS cc_start: 0.7337 (mttt) cc_final: 0.7122 (mtpp) REVERT: N 122 ARG cc_start: 0.7412 (mmt90) cc_final: 0.6797 (tpt90) REVERT: N 196 LYS cc_start: 0.7023 (tttp) cc_final: 0.6612 (ttpt) REVERT: N 200 ASN cc_start: 0.7338 (OUTLIER) cc_final: 0.7007 (p0) REVERT: N 210 GLN cc_start: 0.7194 (mm110) cc_final: 0.6903 (mm110) REVERT: N 239 GLU cc_start: 0.8061 (tt0) cc_final: 0.7632 (tm-30) REVERT: N 240 ARG cc_start: 0.7673 (OUTLIER) cc_final: 0.7331 (tmm160) REVERT: O 63 CYS cc_start: 0.8309 (OUTLIER) cc_final: 0.7878 (p) REVERT: O 134 ARG cc_start: 0.8094 (mtt180) cc_final: 0.7576 (ttm110) REVERT: O 141 ARG cc_start: 0.7364 (mtt180) cc_final: 0.6576 (mtm110) REVERT: O 146 MET cc_start: 0.7841 (OUTLIER) cc_final: 0.7482 (mmm) REVERT: P 8 ASN cc_start: 0.7535 (p0) cc_final: 0.7230 (p0) REVERT: P 12 LYS cc_start: 0.7182 (mtmm) cc_final: 0.6383 (mmmt) REVERT: P 13 LYS cc_start: 0.6736 (mtpp) cc_final: 0.6201 (mtpp) REVERT: P 43 ARG cc_start: 0.7318 (mtt180) cc_final: 0.7031 (mtm180) REVERT: P 75 GLU cc_start: 0.7963 (tm-30) cc_final: 0.7622 (mp0) REVERT: P 84 SER cc_start: 0.7326 (p) cc_final: 0.7088 (p) REVERT: P 105 SER cc_start: 0.8359 (m) cc_final: 0.8021 (t) REVERT: P 118 GLU cc_start: 0.8141 (tp30) cc_final: 0.7421 (tp30) REVERT: P 134 LYS cc_start: 0.7397 (mttt) cc_final: 0.6896 (mmtt) REVERT: Q 46 ASP cc_start: 0.7408 (t0) cc_final: 0.7137 (t0) REVERT: Q 60 TYR cc_start: 0.7909 (t80) cc_final: 0.7689 (t80) REVERT: Q 67 GLU cc_start: 0.7307 (tt0) cc_final: 0.6999 (mm-30) REVERT: Q 70 ARG cc_start: 0.7206 (mtp180) cc_final: 0.6835 (mtm-85) REVERT: Q 112 LYS cc_start: 0.8088 (mmtp) cc_final: 0.7813 (mmmm) REVERT: Q 174 MET cc_start: 0.5958 (mtp) cc_final: 0.5657 (mtp) REVERT: R 8 GLN cc_start: 0.7406 (tt0) cc_final: 0.6562 (pm20) REVERT: R 41 LYS cc_start: 0.7854 (ttpt) cc_final: 0.7524 (mttm) REVERT: R 60 LYS cc_start: 0.6964 (tttt) cc_final: 0.6543 (ttmt) REVERT: R 74 LYS cc_start: 0.5533 (tttt) cc_final: 0.5313 (tppt) REVERT: R 152 SER cc_start: 0.8394 (t) cc_final: 0.7782 (p) REVERT: S 4 SER cc_start: 0.7819 (m) cc_final: 0.7428 (p) REVERT: S 29 ARG cc_start: 0.7924 (ttp80) cc_final: 0.7558 (ptm160) REVERT: S 33 ILE cc_start: 0.7312 (pt) cc_final: 0.6904 (mt) REVERT: S 89 ILE cc_start: 0.7729 (tt) cc_final: 0.7435 (pt) REVERT: S 136 LYS cc_start: 0.7911 (mttt) cc_final: 0.7578 (mtpt) REVERT: U 14 ARG cc_start: 0.7513 (ttp-110) cc_final: 0.7105 (ttp80) REVERT: U 34 LYS cc_start: 0.8293 (mmtp) cc_final: 0.7855 (mmtt) REVERT: U 66 LYS cc_start: 0.7872 (ptpt) cc_final: 0.7336 (mtmm) REVERT: U 74 LYS cc_start: 0.7209 (mttm) cc_final: 0.6429 (mtmm) REVERT: V 19 ARG cc_start: 0.8022 (mtm180) cc_final: 0.7708 (mmm-85) REVERT: V 50 LYS cc_start: 0.7775 (mttt) cc_final: 0.7477 (mtmm) REVERT: W 57 LYS cc_start: 0.8181 (OUTLIER) cc_final: 0.7917 (mttm) REVERT: W 82 ASP cc_start: 0.7004 (OUTLIER) cc_final: 0.6681 (p0) REVERT: W 98 LYS cc_start: 0.7542 (tttt) cc_final: 0.7170 (mmtm) REVERT: W 113 ARG cc_start: 0.7896 (mmm160) cc_final: 0.7356 (tpp-160) REVERT: X 6 GLN cc_start: 0.7256 (OUTLIER) cc_final: 0.6751 (pm20) REVERT: X 14 SER cc_start: 0.8214 (t) cc_final: 0.7916 (m) REVERT: X 24 SER cc_start: 0.8395 (t) cc_final: 0.7851 (p) REVERT: X 51 LYS cc_start: 0.6726 (ttpt) cc_final: 0.6188 (ttmm) REVERT: X 54 GLU cc_start: 0.7373 (mt-10) cc_final: 0.6631 (mm-30) REVERT: X 68 LYS cc_start: 0.7360 (ttmm) cc_final: 0.6855 (tttm) REVERT: X 71 LYS cc_start: 0.7996 (tttt) cc_final: 0.7617 (mtpp) REVERT: X 107 LYS cc_start: 0.6875 (pttp) cc_final: 0.6565 (ptpp) REVERT: X 115 LYS cc_start: 0.7539 (tttt) cc_final: 0.7185 (tttp) REVERT: X 119 GLU cc_start: 0.7516 (mt-10) cc_final: 0.7226 (mt-10) REVERT: Y 80 MET cc_start: 0.7837 (OUTLIER) cc_final: 0.7508 (tpt) REVERT: Y 82 THR cc_start: 0.7943 (m) cc_final: 0.7592 (p) REVERT: Y 83 ARG cc_start: 0.8171 (ttp-110) cc_final: 0.7849 (ptp-170) REVERT: Y 98 GLU cc_start: 0.6340 (OUTLIER) cc_final: 0.5746 (tp30) REVERT: Y 144 LEU cc_start: 0.7515 (OUTLIER) cc_final: 0.7055 (tm) REVERT: Z 11 ARG cc_start: 0.7667 (OUTLIER) cc_final: 0.7042 (mmm160) REVERT: Z 27 LYS cc_start: 0.7515 (mttt) cc_final: 0.7292 (mtpp) REVERT: Z 88 GLU cc_start: 0.7603 (mm-30) cc_final: 0.7281 (pp20) REVERT: Z 91 GLU cc_start: 0.7729 (mt-10) cc_final: 0.7492 (mt-10) REVERT: Z 118 LYS cc_start: 0.8168 (mtpp) cc_final: 0.7677 (mmtt) REVERT: Z 122 ILE cc_start: 0.7814 (OUTLIER) cc_final: 0.7547 (mt) REVERT: Z 124 LYS cc_start: 0.7742 (mttt) cc_final: 0.7165 (mtpt) REVERT: a 18 ARG cc_start: 0.8073 (tpp-160) cc_final: 0.7771 (tpp-160) REVERT: a 23 LYS cc_start: 0.8236 (tppp) cc_final: 0.7994 (tppp) REVERT: b 18 GLN cc_start: 0.7797 (pt0) cc_final: 0.7086 (mp10) REVERT: c 43 GLU cc_start: 0.6793 (OUTLIER) cc_final: 0.6218 (mp0) REVERT: d 8 LYS cc_start: 0.8314 (tttt) cc_final: 0.7422 (tptp) REVERT: d 17 LYS cc_start: 0.7921 (mtpp) cc_final: 0.7343 (mtmm) REVERT: d 23 GLN cc_start: 0.8736 (mt0) cc_final: 0.8266 (mt0) REVERT: d 82 LYS cc_start: 0.6951 (mtpp) cc_final: 0.6551 (mmmt) REVERT: e 38 GLU cc_start: 0.7438 (pt0) cc_final: 0.7116 (pt0) REVERT: e 47 GLN cc_start: 0.8440 (tt0) cc_final: 0.8116 (tp-100) REVERT: e 97 SER cc_start: 0.8488 (t) cc_final: 0.8130 (p) REVERT: e 98 SER cc_start: 0.8053 (OUTLIER) cc_final: 0.7791 (p) REVERT: f 29 LYS cc_start: 0.7397 (tttt) cc_final: 0.6362 (mtmt) REVERT: f 62 LEU cc_start: 0.7190 (mt) cc_final: 0.6976 (mt) REVERT: g 5 ARG cc_start: 0.7468 (mtt90) cc_final: 0.7245 (mtt90) REVERT: g 16 GLU cc_start: 0.7278 (mt-10) cc_final: 0.7046 (mt-10) REVERT: g 86 LYS cc_start: 0.7175 (ttmt) cc_final: 0.6849 (tttp) REVERT: g 107 LYS cc_start: 0.7092 (mttt) cc_final: 0.6769 (mmtt) REVERT: h 29 LYS cc_start: 0.6988 (ttpt) cc_final: 0.6116 (mmtt) REVERT: h 43 GLN cc_start: 0.7828 (tp-100) cc_final: 0.7534 (tm-30) REVERT: h 59 LYS cc_start: 0.8197 (mttt) cc_final: 0.7779 (ttmm) REVERT: h 68 ARG cc_start: 0.7354 (tpp-160) cc_final: 0.7133 (mmp80) REVERT: i 17 LYS cc_start: 0.8229 (mttt) cc_final: 0.8011 (mttm) REVERT: i 60 HIS cc_start: 0.8544 (m-70) cc_final: 0.8297 (m90) REVERT: j 17 ARG cc_start: 0.7029 (ttp80) cc_final: 0.6731 (ttp-170) REVERT: k 17 GLN cc_start: 0.7180 (mt0) cc_final: 0.6675 (tp40) REVERT: k 36 ARG cc_start: 0.7118 (OUTLIER) cc_final: 0.6872 (ptp-170) REVERT: l 92 GLU cc_start: 0.7455 (mt-10) cc_final: 0.7069 (mt-10) REVERT: n 16 LYS cc_start: 0.7812 (mttt) cc_final: 0.7479 (mtpp) REVERT: n 18 ARG cc_start: 0.8058 (mmm160) cc_final: 0.7810 (mmm160) REVERT: n 24 LYS cc_start: 0.7184 (mttt) cc_final: 0.6689 (mttp) REVERT: n 32 LYS cc_start: 0.7521 (mttt) cc_final: 0.7114 (mmtp) REVERT: n 61 LYS cc_start: 0.7312 (mtmm) cc_final: 0.7088 (mtpp) REVERT: n 92 GLU cc_start: 0.7526 (pt0) cc_final: 0.7007 (pt0) REVERT: o 7 LYS cc_start: 0.7203 (ptpt) cc_final: 0.6777 (ptpt) REVERT: o 25 GLN cc_start: 0.7392 (mt0) cc_final: 0.7144 (tp40) REVERT: o 58 ARG cc_start: 0.7293 (ttt-90) cc_final: 0.6905 (ttt-90) REVERT: p 30 ARG cc_start: 0.7984 (mtp180) cc_final: 0.7536 (mtm110) REVERT: p 31 MET cc_start: 0.7648 (mmm) cc_final: 0.7050 (mtp) REVERT: p 59 ASN cc_start: 0.7596 (m-40) cc_final: 0.7342 (m-40) REVERT: p 61 CYS cc_start: 0.8958 (p) cc_final: 0.8755 (p) REVERT: p 74 MET cc_start: 0.8774 (ptp) cc_final: 0.8244 (ptt) REVERT: p 109 LYS cc_start: 0.7811 (ptmt) cc_final: 0.7428 (tptt) outliers start: 329 outliers final: 250 residues processed: 1556 average time/residue: 1.2595 time to fit residues: 3225.6610 Evaluate side-chains 1610 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 1322 time to evaluate : 5.793 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 72 ASN Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 97 THR Chi-restraints excluded: chain A residue 193 ARG Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 10 ARG Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 76 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 168 THR Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 209 THR Chi-restraints excluded: chain B residue 214 ILE Chi-restraints excluded: chain B residue 217 ILE Chi-restraints excluded: chain B residue 228 VAL Chi-restraints excluded: chain B residue 234 VAL Chi-restraints excluded: chain B residue 356 LYS Chi-restraints excluded: chain C residue 3 THR Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 63 SER Chi-restraints excluded: chain C residue 65 GLU Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 96 CYS Chi-restraints excluded: chain C residue 107 THR Chi-restraints excluded: chain C residue 202 THR Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 233 VAL Chi-restraints excluded: chain C residue 259 LYS Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 291 ASP Chi-restraints excluded: chain C residue 293 SER Chi-restraints excluded: chain C residue 326 HIS Chi-restraints excluded: chain C residue 347 GLN Chi-restraints excluded: chain D residue 63 GLN Chi-restraints excluded: chain D residue 68 THR Chi-restraints excluded: chain D residue 75 LEU Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 92 LEU Chi-restraints excluded: chain D residue 149 ILE Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain D residue 176 ILE Chi-restraints excluded: chain D residue 196 GLU Chi-restraints excluded: chain D residue 232 ASN Chi-restraints excluded: chain E residue 36 LEU Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain E residue 157 SER Chi-restraints excluded: chain F residue 18 VAL Chi-restraints excluded: chain F residue 22 THR Chi-restraints excluded: chain F residue 24 THR Chi-restraints excluded: chain F residue 54 LEU Chi-restraints excluded: chain F residue 57 ARG Chi-restraints excluded: chain F residue 92 LYS Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 111 MET Chi-restraints excluded: chain F residue 135 GLU Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain F residue 158 ILE Chi-restraints excluded: chain F residue 160 LYS Chi-restraints excluded: chain F residue 184 SER Chi-restraints excluded: chain F residue 190 TYR Chi-restraints excluded: chain F residue 214 ASN Chi-restraints excluded: chain F residue 242 ASP Chi-restraints excluded: chain F residue 246 ARG Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 75 ARG Chi-restraints excluded: chain G residue 79 MET Chi-restraints excluded: chain G residue 147 ILE Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 212 ASP Chi-restraints excluded: chain G residue 216 LYS Chi-restraints excluded: chain G residue 218 ASP Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 247 ILE Chi-restraints excluded: chain G residue 266 GLU Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 33 GLU Chi-restraints excluded: chain H residue 35 THR Chi-restraints excluded: chain H residue 43 VAL Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 102 VAL Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 184 SER Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 53 VAL Chi-restraints excluded: chain I residue 54 SER Chi-restraints excluded: chain I residue 63 GLU Chi-restraints excluded: chain I residue 77 ILE Chi-restraints excluded: chain I residue 96 VAL Chi-restraints excluded: chain I residue 102 MET Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 115 ILE Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain J residue 143 LYS Chi-restraints excluded: chain J residue 149 VAL Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain J residue 159 ASP Chi-restraints excluded: chain K residue 23 THR Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 66 LEU Chi-restraints excluded: chain K residue 82 VAL Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 121 LYS Chi-restraints excluded: chain K residue 130 LYS Chi-restraints excluded: chain K residue 152 HIS Chi-restraints excluded: chain K residue 177 GLU Chi-restraints excluded: chain K residue 180 PHE Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain K residue 195 ASN Chi-restraints excluded: chain L residue 4 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 61 ASP Chi-restraints excluded: chain L residue 75 LEU Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 128 LYS Chi-restraints excluded: chain M residue 22 LEU Chi-restraints excluded: chain M residue 29 GLU Chi-restraints excluded: chain M residue 37 HIS Chi-restraints excluded: chain M residue 60 VAL Chi-restraints excluded: chain M residue 66 VAL Chi-restraints excluded: chain M residue 75 VAL Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 161 GLU Chi-restraints excluded: chain M residue 185 LEU Chi-restraints excluded: chain M residue 188 SER Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 179 GLU Chi-restraints excluded: chain N residue 188 SER Chi-restraints excluded: chain N residue 200 ASN Chi-restraints excluded: chain N residue 228 THR Chi-restraints excluded: chain N residue 240 ARG Chi-restraints excluded: chain N residue 241 THR Chi-restraints excluded: chain N residue 242 LYS Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 63 CYS Chi-restraints excluded: chain O residue 98 LEU Chi-restraints excluded: chain O residue 113 LEU Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 125 VAL Chi-restraints excluded: chain O residue 130 LYS Chi-restraints excluded: chain O residue 135 THR Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain O residue 150 CYS Chi-restraints excluded: chain O residue 154 VAL Chi-restraints excluded: chain P residue 22 GLN Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 136 VAL Chi-restraints excluded: chain Q residue 49 ILE Chi-restraints excluded: chain Q residue 133 ASN Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 46 SER Chi-restraints excluded: chain R residue 53 LYS Chi-restraints excluded: chain R residue 62 THR Chi-restraints excluded: chain R residue 65 ILE Chi-restraints excluded: chain R residue 81 ASN Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 106 GLN Chi-restraints excluded: chain R residue 111 SER Chi-restraints excluded: chain R residue 165 THR Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 172 VAL Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 32 VAL Chi-restraints excluded: chain S residue 35 LYS Chi-restraints excluded: chain S residue 77 ASN Chi-restraints excluded: chain S residue 85 ILE Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 91 ILE Chi-restraints excluded: chain T residue 106 ASP Chi-restraints excluded: chain U residue 73 LYS Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain U residue 120 VAL Chi-restraints excluded: chain U residue 136 THR Chi-restraints excluded: chain V residue 54 VAL Chi-restraints excluded: chain V residue 59 THR Chi-restraints excluded: chain W residue 42 ARG Chi-restraints excluded: chain W residue 57 LYS Chi-restraints excluded: chain W residue 82 ASP Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 93 THR Chi-restraints excluded: chain W residue 111 ASP Chi-restraints excluded: chain W residue 128 ASP Chi-restraints excluded: chain X residue 6 GLN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 52 ASP Chi-restraints excluded: chain X residue 55 VAL Chi-restraints excluded: chain X residue 78 VAL Chi-restraints excluded: chain X residue 105 ILE Chi-restraints excluded: chain Y residue 50 LEU Chi-restraints excluded: chain Y residue 80 MET Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 98 GLU Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Z residue 11 ARG Chi-restraints excluded: chain Z residue 59 ARG Chi-restraints excluded: chain Z residue 73 VAL Chi-restraints excluded: chain Z residue 75 VAL Chi-restraints excluded: chain Z residue 105 SER Chi-restraints excluded: chain Z residue 116 LEU Chi-restraints excluded: chain Z residue 122 ILE Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain Z residue 133 GLU Chi-restraints excluded: chain a residue 8 THR Chi-restraints excluded: chain b residue 30 CYS Chi-restraints excluded: chain b residue 71 HIS Chi-restraints excluded: chain b residue 104 ILE Chi-restraints excluded: chain c residue 43 GLU Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 88 ASN Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 116 TYR Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 77 LEU Chi-restraints excluded: chain d residue 85 GLU Chi-restraints excluded: chain d residue 92 THR Chi-restraints excluded: chain d residue 101 ASN Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain e residue 37 LEU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 92 SER Chi-restraints excluded: chain e residue 94 LEU Chi-restraints excluded: chain e residue 98 SER Chi-restraints excluded: chain f residue 4 ARG Chi-restraints excluded: chain f residue 5 LEU Chi-restraints excluded: chain f residue 30 VAL Chi-restraints excluded: chain f residue 34 ASN Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 71 THR Chi-restraints excluded: chain f residue 79 SER Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 47 VAL Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 59 THR Chi-restraints excluded: chain g residue 81 ASN Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 104 THR Chi-restraints excluded: chain h residue 17 LYS Chi-restraints excluded: chain h residue 30 LEU Chi-restraints excluded: chain h residue 35 SER Chi-restraints excluded: chain h residue 79 THR Chi-restraints excluded: chain i residue 36 THR Chi-restraints excluded: chain i residue 67 CYS Chi-restraints excluded: chain j residue 50 SER Chi-restraints excluded: chain j residue 55 THR Chi-restraints excluded: chain j residue 62 GLU Chi-restraints excluded: chain k residue 13 LEU Chi-restraints excluded: chain k residue 31 THR Chi-restraints excluded: chain k residue 36 ARG Chi-restraints excluded: chain k residue 41 ARG Chi-restraints excluded: chain n residue 10 THR Chi-restraints excluded: chain n residue 26 SER Chi-restraints excluded: chain n residue 36 VAL Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 38 SER Chi-restraints excluded: chain o residue 52 VAL Chi-restraints excluded: chain o residue 70 THR Chi-restraints excluded: chain p residue 26 LEU Chi-restraints excluded: chain p residue 66 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 935 random chunks: chunk 819 optimal weight: 4.9990 chunk 863 optimal weight: 4.9990 chunk 787 optimal weight: 0.0870 chunk 839 optimal weight: 6.9990 chunk 505 optimal weight: 6.9990 chunk 365 optimal weight: 3.9990 chunk 659 optimal weight: 0.5980 chunk 257 optimal weight: 10.0000 chunk 758 optimal weight: 2.9990 chunk 794 optimal weight: 0.9990 chunk 836 optimal weight: 3.9990 overall best weight: 1.7364 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 353 GLN ** D 174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 88 GLN E 185 ASN F 156 GLN G 72 GLN G 80 GLN I 133 GLN J 110 HIS ** J 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 109 ASN ** L 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 37 HIS ** N 265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 49 GLN d 116 GLN ** g 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 99 GLN l 87 GLN ** n 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7438 moved from start: 0.3831 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 130701 Z= 0.193 Angle : 0.580 13.065 192312 Z= 0.297 Chirality : 0.035 0.278 24116 Planarity : 0.004 0.053 11934 Dihedral : 22.885 179.955 58954 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 8.51 Ramachandran Plot: Outliers : 0.50 % Allowed : 5.53 % Favored : 93.97 % Rotamer: Outliers : 5.52 % Allowed : 22.28 % Favored : 72.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.14 % 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: -0.91 (0.10), residues: 6041 helix: 0.63 (0.12), residues: 1980 sheet: -0.95 (0.17), residues: 872 loop : -1.30 (0.10), residues: 3189 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP M 121 HIS 0.005 0.001 HIS W 48 PHE 0.016 0.001 PHE F 215 TYR 0.025 0.002 TYR T 98 ARG 0.008 0.000 ARG I 162 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1656 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 294 poor density : 1362 time to evaluate : 5.901 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: A 10 LYS cc_start: 0.8712 (mttt) cc_final: 0.8463 (mmmm) REVERT: A 28 LYS cc_start: 0.7058 (mttm) cc_final: 0.6466 (mmtm) REVERT: A 33 ASP cc_start: 0.8064 (t0) cc_final: 0.7782 (t0) REVERT: A 46 LYS cc_start: 0.7919 (mmtp) cc_final: 0.7491 (mmtt) REVERT: A 70 LYS cc_start: 0.7510 (pttt) cc_final: 0.7246 (ptpt) REVERT: A 133 TYR cc_start: 0.8421 (p90) cc_final: 0.7882 (p90) REVERT: A 175 ILE cc_start: 0.7715 (pt) cc_final: 0.7400 (pt) REVERT: A 194 ASN cc_start: 0.7451 (p0) cc_final: 0.7172 (t0) REVERT: A 223 SER cc_start: 0.8339 (m) cc_final: 0.7662 (p) REVERT: A 247 ARG cc_start: 0.6650 (mtt180) cc_final: 0.6255 (ptp-110) REVERT: B 7 GLU cc_start: 0.4712 (OUTLIER) cc_final: 0.3400 (mm-30) REVERT: B 10 ARG cc_start: 0.8100 (OUTLIER) cc_final: 0.6544 (ttt90) REVERT: B 24 ARG cc_start: 0.7962 (ptp-110) cc_final: 0.7333 (ptp-110) REVERT: B 39 LYS cc_start: 0.7430 (mmtt) cc_final: 0.7172 (mmtm) REVERT: B 59 GLU cc_start: 0.7639 (tt0) cc_final: 0.6566 (tp30) REVERT: B 60 LEU cc_start: 0.8030 (OUTLIER) cc_final: 0.7494 (tp) REVERT: B 71 GLU cc_start: 0.7226 (mp0) cc_final: 0.6555 (mp0) REVERT: B 109 HIS cc_start: 0.7640 (m-70) cc_final: 0.7376 (t70) REVERT: B 121 ASN cc_start: 0.8389 (m-40) cc_final: 0.8067 (m-40) REVERT: B 128 LYS cc_start: 0.6820 (mmtt) cc_final: 0.6286 (mmmt) REVERT: B 173 LYS cc_start: 0.7436 (mptt) cc_final: 0.6986 (mtmt) REVERT: B 196 LYS cc_start: 0.8071 (mttt) cc_final: 0.7699 (tppt) REVERT: B 247 LYS cc_start: 0.8296 (pttt) cc_final: 0.8044 (pttp) REVERT: B 262 GLN cc_start: 0.7808 (mp10) cc_final: 0.7214 (mp10) REVERT: B 374 GLU cc_start: 0.8040 (tt0) cc_final: 0.7654 (tm-30) REVERT: B 377 LYS cc_start: 0.8315 (ttpt) cc_final: 0.8098 (ptmm) REVERT: C 12 LYS cc_start: 0.6979 (mmtt) cc_final: 0.6341 (tttm) REVERT: C 71 ARG cc_start: 0.7878 (mtp85) cc_final: 0.7109 (mtm180) REVERT: C 138 MET cc_start: 0.7604 (ttt) cc_final: 0.7156 (mmm) REVERT: C 157 LYS cc_start: 0.7661 (mttt) cc_final: 0.7237 (mmtm) REVERT: C 166 GLU cc_start: 0.6759 (mt-10) cc_final: 0.6466 (mm-30) REVERT: C 181 GLU cc_start: 0.7087 (tp30) cc_final: 0.6344 (tp30) REVERT: C 214 GLU cc_start: 0.7202 (mm-30) cc_final: 0.6890 (pm20) REVERT: C 220 ARG cc_start: 0.7029 (mtt90) cc_final: 0.6320 (mtt180) REVERT: C 237 ASN cc_start: 0.8095 (p0) cc_final: 0.7437 (p0) REVERT: C 267 ARG cc_start: 0.7437 (tpt170) cc_final: 0.7237 (mmm-85) REVERT: C 294 ARG cc_start: 0.7991 (mmm-85) cc_final: 0.7709 (mmm160) REVERT: C 326 HIS cc_start: 0.6341 (OUTLIER) cc_final: 0.6050 (t-170) REVERT: C 331 ARG cc_start: 0.7201 (ttp-170) cc_final: 0.6794 (ttp-170) REVERT: C 360 LYS cc_start: 0.7203 (ttmm) cc_final: 0.6964 (ptpt) REVERT: D 61 ILE cc_start: 0.6896 (mm) cc_final: 0.6576 (mm) REVERT: D 75 LEU cc_start: 0.7627 (OUTLIER) cc_final: 0.6936 (tp) REVERT: D 79 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7530 (mt-10) REVERT: D 82 GLU cc_start: 0.7426 (mt-10) cc_final: 0.6965 (mt-10) REVERT: D 85 ARG cc_start: 0.7231 (ttm170) cc_final: 0.6846 (ttt180) REVERT: D 120 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7583 (tm-30) REVERT: D 151 ARG cc_start: 0.6824 (OUTLIER) cc_final: 0.6543 (ttt-90) REVERT: D 294 GLU cc_start: 0.7685 (tt0) cc_final: 0.7165 (pt0) REVERT: E 79 ASN cc_start: 0.7534 (m110) cc_final: 0.7277 (m-40) REVERT: E 89 ARG cc_start: 0.8466 (mmt90) cc_final: 0.8051 (mmm-85) REVERT: E 104 ASP cc_start: 0.7720 (m-30) cc_final: 0.7314 (m-30) REVERT: E 108 ILE cc_start: 0.6838 (mt) cc_final: 0.6618 (mm) REVERT: E 109 LYS cc_start: 0.7537 (mttt) cc_final: 0.7039 (mmtt) REVERT: F 41 GLU cc_start: 0.6609 (tt0) cc_final: 0.6281 (mm-30) REVERT: F 46 LYS cc_start: 0.6762 (tttt) cc_final: 0.6060 (tppt) REVERT: F 50 GLN cc_start: 0.7830 (tt0) cc_final: 0.7392 (mm-40) REVERT: F 78 GLU cc_start: 0.7671 (tt0) cc_final: 0.7339 (mt-10) REVERT: F 88 GLU cc_start: 0.7747 (pt0) cc_final: 0.7294 (mp0) REVERT: F 90 GLU cc_start: 0.8132 (mt-10) cc_final: 0.7356 (mt-10) REVERT: F 135 GLU cc_start: 0.7275 (OUTLIER) cc_final: 0.6676 (tp30) REVERT: F 144 ILE cc_start: 0.7953 (OUTLIER) cc_final: 0.7534 (pt) REVERT: F 168 LYS cc_start: 0.7696 (mptt) cc_final: 0.7118 (ptpp) REVERT: F 189 LYS cc_start: 0.8284 (mttt) cc_final: 0.7881 (mmtm) REVERT: F 242 ASP cc_start: 0.7690 (OUTLIER) cc_final: 0.7246 (m-30) REVERT: F 246 ARG cc_start: 0.7260 (OUTLIER) cc_final: 0.6187 (ptt180) REVERT: G 40 PHE cc_start: 0.6230 (m-80) cc_final: 0.5989 (m-80) REVERT: G 105 ARG cc_start: 0.7303 (ptm160) cc_final: 0.7049 (ttm-80) REVERT: G 113 GLU cc_start: 0.7862 (pm20) cc_final: 0.6621 (pt0) REVERT: G 117 GLU cc_start: 0.7399 (tt0) cc_final: 0.6508 (tm-30) REVERT: G 119 LYS cc_start: 0.7323 (ttmt) cc_final: 0.7064 (mmtp) REVERT: G 120 GLN cc_start: 0.7812 (mt0) cc_final: 0.7045 (mm-40) REVERT: G 142 MET cc_start: 0.8790 (ptp) cc_final: 0.8449 (ptt) REVERT: G 175 CYS cc_start: 0.7462 (m) cc_final: 0.6996 (m) REVERT: G 181 CYS cc_start: 0.8211 (m) cc_final: 0.7926 (m) REVERT: G 219 GLN cc_start: 0.7302 (tt0) cc_final: 0.7023 (tp40) REVERT: G 241 ARG cc_start: 0.7441 (ptm-80) cc_final: 0.6786 (ptt90) REVERT: G 260 GLU cc_start: 0.7403 (mt-10) cc_final: 0.6686 (mp0) REVERT: G 271 MET cc_start: 0.6334 (mmp) cc_final: 0.6031 (mmm) REVERT: H 33 GLU cc_start: 0.7027 (OUTLIER) cc_final: 0.6517 (mp0) REVERT: H 41 LEU cc_start: 0.6862 (mt) cc_final: 0.6658 (mt) REVERT: H 57 GLU cc_start: 0.7485 (OUTLIER) cc_final: 0.6687 (pm20) REVERT: H 84 MET cc_start: 0.6643 (tpp) cc_final: 0.6333 (mmm) REVERT: H 91 MET cc_start: 0.7411 (mtp) cc_final: 0.7022 (mtp) REVERT: H 95 TYR cc_start: 0.7520 (p90) cc_final: 0.6295 (p90) REVERT: H 126 LYS cc_start: 0.7488 (tppt) cc_final: 0.7219 (tppt) REVERT: H 134 GLU cc_start: 0.6894 (tt0) cc_final: 0.6299 (mm-30) REVERT: I 21 ARG cc_start: 0.7291 (ptt180) cc_final: 0.6609 (ptt-90) REVERT: I 57 TYR cc_start: 0.7353 (t80) cc_final: 0.6845 (t80) REVERT: I 130 ASP cc_start: 0.7587 (t70) cc_final: 0.7169 (t0) REVERT: I 175 LYS cc_start: 0.7978 (tttt) cc_final: 0.7487 (tptp) REVERT: I 177 THR cc_start: 0.7658 (m) cc_final: 0.7258 (p) REVERT: J 14 ARG cc_start: 0.6738 (ptt90) cc_final: 0.6047 (ptt180) REVERT: J 16 GLU cc_start: 0.6492 (tt0) cc_final: 0.6112 (mt-10) REVERT: J 26 GLU cc_start: 0.6525 (pm20) cc_final: 0.6023 (mm-30) REVERT: J 39 GLU cc_start: 0.6692 (tm-30) cc_final: 0.6236 (tp30) REVERT: J 40 GLN cc_start: 0.7754 (pt0) cc_final: 0.7239 (pt0) REVERT: J 52 ARG cc_start: 0.7333 (mtm-85) cc_final: 0.6920 (mtm180) REVERT: J 62 ARG cc_start: 0.6545 (ttm110) cc_final: 0.6062 (mtt-85) REVERT: J 109 GLU cc_start: 0.6654 (mp0) cc_final: 0.6430 (mp0) REVERT: J 118 ASP cc_start: 0.6053 (m-30) cc_final: 0.5608 (t0) REVERT: J 126 MET cc_start: 0.6568 (ttm) cc_final: 0.6364 (ttp) REVERT: J 152 SER cc_start: 0.8402 (t) cc_final: 0.8044 (m) REVERT: K 3 SER cc_start: 0.8115 (p) cc_final: 0.7810 (m) REVERT: K 4 LYS cc_start: 0.7337 (mptt) cc_final: 0.6944 (mppt) REVERT: K 6 ASN cc_start: 0.8294 (m110) cc_final: 0.7908 (m-40) REVERT: K 19 ARG cc_start: 0.7772 (mmt180) cc_final: 0.7370 (ttp-170) REVERT: K 36 LEU cc_start: 0.7400 (mt) cc_final: 0.7088 (mp) REVERT: K 52 LEU cc_start: 0.6867 (OUTLIER) cc_final: 0.6382 (pp) REVERT: K 115 LEU cc_start: 0.7574 (OUTLIER) cc_final: 0.7329 (tt) REVERT: K 177 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7382 (tp30) REVERT: K 180 PHE cc_start: 0.6142 (OUTLIER) cc_final: 0.4667 (p90) REVERT: L 17 GLN cc_start: 0.7066 (mt0) cc_final: 0.6814 (mt0) REVERT: L 52 MET cc_start: 0.7552 (ttm) cc_final: 0.7345 (ttp) REVERT: L 60 THR cc_start: 0.7870 (m) cc_final: 0.7528 (m) REVERT: L 61 ASP cc_start: 0.7654 (OUTLIER) cc_final: 0.7178 (t70) REVERT: L 76 LYS cc_start: 0.7849 (mtpp) cc_final: 0.7211 (mmmt) REVERT: L 90 GLN cc_start: 0.6793 (mm-40) cc_final: 0.6426 (mm110) REVERT: M 81 TYR cc_start: 0.8295 (m-80) cc_final: 0.8067 (m-10) REVERT: M 85 LYS cc_start: 0.8394 (ttpp) cc_final: 0.8161 (tttp) REVERT: M 104 GLU cc_start: 0.8135 (OUTLIER) cc_final: 0.7651 (tm-30) REVERT: M 132 GLU cc_start: 0.8744 (mt-10) cc_final: 0.8458 (mt-10) REVERT: M 188 SER cc_start: 0.8348 (OUTLIER) cc_final: 0.7911 (p) REVERT: N 70 LYS cc_start: 0.7763 (mtpp) cc_final: 0.7354 (mmtm) REVERT: N 92 GLU cc_start: 0.7793 (mt-10) cc_final: 0.7023 (mt-10) REVERT: N 119 LYS cc_start: 0.7278 (mttt) cc_final: 0.7075 (mtpp) REVERT: N 122 ARG cc_start: 0.7126 (mmt90) cc_final: 0.6404 (tpt90) REVERT: N 196 LYS cc_start: 0.7054 (tttp) cc_final: 0.6665 (ttpt) REVERT: N 200 ASN cc_start: 0.7319 (OUTLIER) cc_final: 0.6974 (p0) REVERT: N 210 GLN cc_start: 0.7157 (mm110) cc_final: 0.6910 (mm110) REVERT: N 239 GLU cc_start: 0.8055 (tt0) cc_final: 0.7634 (tm-30) REVERT: N 240 ARG cc_start: 0.7704 (OUTLIER) cc_final: 0.7286 (ttp80) REVERT: O 63 CYS cc_start: 0.8263 (OUTLIER) cc_final: 0.7808 (p) REVERT: O 134 ARG cc_start: 0.8041 (mtt180) cc_final: 0.7557 (ttm110) REVERT: O 141 ARG cc_start: 0.7321 (mtt180) cc_final: 0.6567 (mtm110) REVERT: O 146 MET cc_start: 0.7711 (OUTLIER) cc_final: 0.7270 (mmm) REVERT: P 12 LYS cc_start: 0.7024 (mtmm) cc_final: 0.6241 (mmmt) REVERT: P 13 LYS cc_start: 0.6645 (mtpp) cc_final: 0.6127 (mtpp) REVERT: P 43 ARG cc_start: 0.7203 (mtt180) cc_final: 0.6897 (mtm180) REVERT: P 75 GLU cc_start: 0.7927 (tm-30) cc_final: 0.7618 (mp0) REVERT: P 84 SER cc_start: 0.7215 (p) cc_final: 0.6964 (p) REVERT: P 105 SER cc_start: 0.8344 (m) cc_final: 0.8032 (t) REVERT: P 118 GLU cc_start: 0.8176 (tp30) cc_final: 0.7440 (tp30) REVERT: P 134 LYS cc_start: 0.7376 (mttt) cc_final: 0.6887 (mmtt) REVERT: P 171 ARG cc_start: 0.6777 (OUTLIER) cc_final: 0.6531 (ptt-90) REVERT: Q 46 ASP cc_start: 0.7375 (t0) cc_final: 0.7111 (t0) REVERT: Q 67 GLU cc_start: 0.7305 (tt0) cc_final: 0.6971 (mm-30) REVERT: Q 70 ARG cc_start: 0.7122 (mtp180) cc_final: 0.6760 (mtm-85) REVERT: Q 112 LYS cc_start: 0.8092 (mmtp) cc_final: 0.7815 (mmmm) REVERT: Q 118 MET cc_start: 0.7202 (ttm) cc_final: 0.6681 (ttm) REVERT: Q 174 MET cc_start: 0.5961 (mtp) cc_final: 0.5673 (mtp) REVERT: R 8 GLN cc_start: 0.7376 (tt0) cc_final: 0.6577 (pm20) REVERT: R 41 LYS cc_start: 0.7760 (ttpt) cc_final: 0.7475 (mttm) REVERT: R 60 LYS cc_start: 0.7012 (tttt) cc_final: 0.6580 (ttmt) REVERT: R 147 GLN cc_start: 0.6885 (mm110) cc_final: 0.6621 (mm-40) REVERT: R 152 SER cc_start: 0.8394 (t) cc_final: 0.7768 (p) REVERT: S 4 SER cc_start: 0.7876 (m) cc_final: 0.7496 (p) REVERT: S 29 ARG cc_start: 0.7912 (ttp80) cc_final: 0.7552 (ptm160) REVERT: S 33 ILE cc_start: 0.7281 (pt) cc_final: 0.6893 (mt) REVERT: S 89 ILE cc_start: 0.7744 (tt) cc_final: 0.7464 (pt) REVERT: S 113 ASP cc_start: 0.7696 (OUTLIER) cc_final: 0.7138 (m-30) REVERT: S 136 LYS cc_start: 0.7885 (mttt) cc_final: 0.7620 (mtpt) REVERT: T 27 LYS cc_start: 0.7076 (mtpt) cc_final: 0.6679 (ttpt) REVERT: T 109 ARG cc_start: 0.7305 (ptm160) cc_final: 0.6923 (ptm160) REVERT: U 14 ARG cc_start: 0.7668 (ttp-110) cc_final: 0.7423 (ttp80) REVERT: U 34 LYS cc_start: 0.8159 (mmtp) cc_final: 0.7726 (mmtt) REVERT: U 66 LYS cc_start: 0.7928 (ptpt) cc_final: 0.7390 (mtmm) REVERT: U 74 LYS cc_start: 0.7225 (mttm) cc_final: 0.6659 (mtmm) REVERT: U 93 TYR cc_start: 0.8243 (p90) cc_final: 0.7681 (p90) REVERT: U 126 GLU cc_start: 0.8253 (tt0) cc_final: 0.7846 (mt-10) REVERT: V 19 ARG cc_start: 0.7941 (mtm180) cc_final: 0.7556 (mmm-85) REVERT: V 50 LYS cc_start: 0.7767 (mttt) cc_final: 0.7560 (mtmm) REVERT: W 57 LYS cc_start: 0.7940 (OUTLIER) cc_final: 0.7667 (mttm) REVERT: W 82 ASP cc_start: 0.7024 (OUTLIER) cc_final: 0.6755 (p0) REVERT: W 98 LYS cc_start: 0.7584 (tttt) cc_final: 0.7241 (mmtm) REVERT: W 113 ARG cc_start: 0.7748 (mmm160) cc_final: 0.7239 (ttm-80) REVERT: X 6 GLN cc_start: 0.7202 (OUTLIER) cc_final: 0.6758 (pm20) REVERT: X 14 SER cc_start: 0.8214 (t) cc_final: 0.7938 (m) REVERT: X 24 SER cc_start: 0.8530 (t) cc_final: 0.8045 (p) REVERT: X 51 LYS cc_start: 0.6744 (ttpt) cc_final: 0.6202 (ttmm) REVERT: X 54 GLU cc_start: 0.7358 (mt-10) cc_final: 0.6610 (mm-30) REVERT: X 68 LYS cc_start: 0.7460 (ttmm) cc_final: 0.6971 (tttm) REVERT: X 71 LYS cc_start: 0.8022 (tttt) cc_final: 0.7637 (mtpp) REVERT: X 107 LYS cc_start: 0.6927 (pttp) cc_final: 0.6421 (ptpp) REVERT: X 115 LYS cc_start: 0.7534 (tttt) cc_final: 0.7165 (tttp) REVERT: X 119 GLU cc_start: 0.7486 (mt-10) cc_final: 0.7188 (mt-10) REVERT: Y 80 MET cc_start: 0.7740 (OUTLIER) cc_final: 0.7539 (tpt) REVERT: Y 82 THR cc_start: 0.8199 (m) cc_final: 0.7681 (p) REVERT: Y 83 ARG cc_start: 0.8332 (ttp-110) cc_final: 0.8114 (ptp-170) REVERT: Y 98 GLU cc_start: 0.6282 (OUTLIER) cc_final: 0.5700 (tp30) REVERT: Y 144 LEU cc_start: 0.7605 (OUTLIER) cc_final: 0.7232 (tm) REVERT: Z 11 ARG cc_start: 0.7634 (OUTLIER) cc_final: 0.6996 (mmm160) REVERT: Z 27 LYS cc_start: 0.7504 (mttt) cc_final: 0.7243 (mtpp) REVERT: Z 88 GLU cc_start: 0.7625 (mm-30) cc_final: 0.7266 (pp20) REVERT: Z 91 GLU cc_start: 0.7683 (mt-10) cc_final: 0.7438 (mt-10) REVERT: Z 118 LYS cc_start: 0.8162 (mtpp) cc_final: 0.7644 (mmtt) REVERT: Z 122 ILE cc_start: 0.7749 (OUTLIER) cc_final: 0.7480 (mt) REVERT: Z 124 LYS cc_start: 0.7760 (mttt) cc_final: 0.7170 (mtpt) REVERT: Z 133 GLU cc_start: 0.7228 (OUTLIER) cc_final: 0.6912 (tm-30) REVERT: a 18 ARG cc_start: 0.8082 (tpp-160) cc_final: 0.7812 (tpp-160) REVERT: a 23 LYS cc_start: 0.8190 (tppp) cc_final: 0.7943 (tppp) REVERT: b 18 GLN cc_start: 0.7744 (pt0) cc_final: 0.7177 (mp10) REVERT: c 43 GLU cc_start: 0.6760 (OUTLIER) cc_final: 0.5880 (mp0) REVERT: d 8 LYS cc_start: 0.8265 (tttt) cc_final: 0.7401 (tptp) REVERT: d 17 LYS cc_start: 0.7959 (mtpp) cc_final: 0.7395 (mtmm) REVERT: d 23 GLN cc_start: 0.8710 (mt0) cc_final: 0.8250 (mt0) REVERT: d 82 LYS cc_start: 0.6928 (mtpp) cc_final: 0.6544 (mmmt) REVERT: d 124 ARG cc_start: 0.7600 (tpp80) cc_final: 0.7196 (tpp-160) REVERT: e 38 GLU cc_start: 0.7400 (pt0) cc_final: 0.7089 (pt0) REVERT: e 47 GLN cc_start: 0.8400 (tt0) cc_final: 0.8085 (tp-100) REVERT: e 69 TYR cc_start: 0.7799 (m-80) cc_final: 0.7077 (m-80) REVERT: e 97 SER cc_start: 0.8362 (t) cc_final: 0.8098 (p) REVERT: e 98 SER cc_start: 0.8071 (OUTLIER) cc_final: 0.7753 (p) REVERT: e 110 SER cc_start: 0.7931 (t) cc_final: 0.7110 (p) REVERT: f 29 LYS cc_start: 0.7427 (tttt) cc_final: 0.6410 (mtmt) REVERT: f 62 LEU cc_start: 0.7085 (mt) cc_final: 0.6812 (mt) REVERT: f 97 GLU cc_start: 0.6956 (tp30) cc_final: 0.6745 (tp30) REVERT: g 5 ARG cc_start: 0.7222 (mtt90) cc_final: 0.6927 (mtt90) REVERT: g 28 LEU cc_start: 0.7817 (tp) cc_final: 0.7531 (tp) REVERT: g 83 LEU cc_start: 0.7857 (OUTLIER) cc_final: 0.7294 (pp) REVERT: g 86 LYS cc_start: 0.7074 (ttmt) cc_final: 0.6769 (tttp) REVERT: g 99 GLN cc_start: 0.8260 (mt0) cc_final: 0.7906 (mt0) REVERT: g 107 LYS cc_start: 0.7030 (mttt) cc_final: 0.6747 (mmtt) REVERT: h 29 LYS cc_start: 0.7011 (ttpt) cc_final: 0.6157 (mmtt) REVERT: h 34 MET cc_start: 0.7139 (mtm) cc_final: 0.6839 (mtm) REVERT: h 43 GLN cc_start: 0.7922 (tp-100) cc_final: 0.7650 (tm-30) REVERT: h 59 LYS cc_start: 0.8193 (mttt) cc_final: 0.7788 (ttmm) REVERT: h 68 ARG cc_start: 0.7253 (tpp-160) cc_final: 0.6993 (mmp80) REVERT: i 17 LYS cc_start: 0.8219 (mttt) cc_final: 0.7995 (mttm) REVERT: i 60 HIS cc_start: 0.8533 (m-70) cc_final: 0.8277 (m90) REVERT: j 11 PHE cc_start: 0.6851 (t80) cc_final: 0.6550 (t80) REVERT: j 17 ARG cc_start: 0.6945 (ttp80) cc_final: 0.6710 (ttp-170) REVERT: j 19 ASP cc_start: 0.7933 (p0) cc_final: 0.7387 (p0) REVERT: k 17 GLN cc_start: 0.7065 (mt0) cc_final: 0.6620 (tp40) REVERT: k 36 ARG cc_start: 0.7073 (OUTLIER) cc_final: 0.6847 (ptp-170) REVERT: l 92 GLU cc_start: 0.7397 (mt-10) cc_final: 0.6990 (mt-10) REVERT: l 94 LYS cc_start: 0.7280 (mttt) cc_final: 0.7056 (mtmt) REVERT: n 16 LYS cc_start: 0.7921 (mttt) cc_final: 0.7593 (mtpp) REVERT: n 24 LYS cc_start: 0.7247 (mttt) cc_final: 0.6765 (mttp) REVERT: n 32 LYS cc_start: 0.7671 (mttt) cc_final: 0.7290 (mmtp) REVERT: n 61 LYS cc_start: 0.7291 (mtmm) cc_final: 0.7070 (mtpp) REVERT: n 92 GLU cc_start: 0.7613 (pt0) cc_final: 0.7037 (pt0) REVERT: o 6 LYS cc_start: 0.7451 (mtpp) cc_final: 0.6721 (ttpt) REVERT: o 7 LYS cc_start: 0.7113 (ptpt) cc_final: 0.6730 (ptpt) REVERT: o 58 ARG cc_start: 0.7383 (ttt-90) cc_final: 0.7009 (ttt-90) REVERT: p 13 ARG cc_start: 0.8012 (ttm170) cc_final: 0.7512 (tpp80) REVERT: p 19 ARG cc_start: 0.6874 (mtt-85) cc_final: 0.6609 (mmt-90) REVERT: p 30 ARG cc_start: 0.8000 (mtp180) cc_final: 0.7592 (mtm110) REVERT: p 31 MET cc_start: 0.7613 (mmm) cc_final: 0.6910 (mtp) REVERT: p 59 ASN cc_start: 0.7589 (m-40) cc_final: 0.7302 (m-40) REVERT: p 74 MET cc_start: 0.8712 (ptp) cc_final: 0.8235 (ptt) REVERT: p 109 LYS cc_start: 0.7809 (ptmt) cc_final: 0.7414 (tptt) outliers start: 294 outliers final: 233 residues processed: 1538 average time/residue: 1.2608 time to fit residues: 3201.8552 Evaluate side-chains 1608 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 271 poor density : 1337 time to evaluate : 5.775 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 72 ASN Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 97 THR Chi-restraints excluded: chain A residue 193 ARG Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 10 ARG Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 76 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 150 MET Chi-restraints excluded: chain B residue 168 THR Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 209 THR Chi-restraints excluded: chain B residue 214 ILE Chi-restraints excluded: chain B residue 217 ILE Chi-restraints excluded: chain B residue 228 VAL Chi-restraints excluded: chain B residue 234 VAL Chi-restraints excluded: chain B residue 251 ILE Chi-restraints excluded: chain B residue 299 LEU Chi-restraints excluded: chain C residue 3 THR Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 63 SER Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 96 CYS Chi-restraints excluded: chain C residue 107 THR Chi-restraints excluded: chain C residue 233 VAL Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 291 ASP Chi-restraints excluded: chain C residue 293 SER Chi-restraints excluded: chain C residue 326 HIS Chi-restraints excluded: chain C residue 347 GLN Chi-restraints excluded: chain D residue 68 THR Chi-restraints excluded: chain D residue 75 LEU Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 92 LEU Chi-restraints excluded: chain D residue 149 ILE Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain D residue 176 ILE Chi-restraints excluded: chain D residue 196 GLU Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain E residue 88 GLN Chi-restraints excluded: chain E residue 157 SER Chi-restraints excluded: chain F residue 18 VAL Chi-restraints excluded: chain F residue 22 THR Chi-restraints excluded: chain F residue 24 THR Chi-restraints excluded: chain F residue 54 LEU Chi-restraints excluded: chain F residue 92 LYS Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 125 VAL Chi-restraints excluded: chain F residue 135 GLU Chi-restraints excluded: chain F residue 144 ILE Chi-restraints excluded: chain F residue 158 ILE Chi-restraints excluded: chain F residue 160 LYS Chi-restraints excluded: chain F residue 184 SER Chi-restraints excluded: chain F residue 190 TYR Chi-restraints excluded: chain F residue 204 THR Chi-restraints excluded: chain F residue 214 ASN Chi-restraints excluded: chain F residue 242 ASP Chi-restraints excluded: chain F residue 246 ARG Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 218 ASP Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 247 ILE Chi-restraints excluded: chain G residue 266 GLU Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 33 GLU Chi-restraints excluded: chain H residue 35 THR Chi-restraints excluded: chain H residue 43 VAL Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 102 VAL Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 184 SER Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 54 SER Chi-restraints excluded: chain I residue 63 GLU Chi-restraints excluded: chain I residue 96 VAL Chi-restraints excluded: chain I residue 102 MET Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 178 LYS Chi-restraints excluded: chain J residue 47 GLN Chi-restraints excluded: chain J residue 50 LYS Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain J residue 159 ASP Chi-restraints excluded: chain K residue 23 THR Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 66 LEU Chi-restraints excluded: chain K residue 82 VAL Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 121 LYS Chi-restraints excluded: chain K residue 130 LYS Chi-restraints excluded: chain K residue 152 HIS Chi-restraints excluded: chain K residue 177 GLU Chi-restraints excluded: chain K residue 180 PHE Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain K residue 195 ASN Chi-restraints excluded: chain L residue 4 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 61 ASP Chi-restraints excluded: chain L residue 75 LEU Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 128 LYS Chi-restraints excluded: chain M residue 29 GLU Chi-restraints excluded: chain M residue 37 HIS Chi-restraints excluded: chain M residue 60 VAL Chi-restraints excluded: chain M residue 66 VAL Chi-restraints excluded: chain M residue 75 VAL Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 108 ARG Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 161 GLU Chi-restraints excluded: chain M residue 185 LEU Chi-restraints excluded: chain M residue 188 SER Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 179 GLU Chi-restraints excluded: chain N residue 188 SER Chi-restraints excluded: chain N residue 200 ASN Chi-restraints excluded: chain N residue 224 GLU Chi-restraints excluded: chain N residue 228 THR Chi-restraints excluded: chain N residue 240 ARG Chi-restraints excluded: chain N residue 242 LYS Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 48 SER Chi-restraints excluded: chain O residue 63 CYS Chi-restraints excluded: chain O residue 98 LEU Chi-restraints excluded: chain O residue 113 LEU Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 125 VAL Chi-restraints excluded: chain O residue 130 LYS Chi-restraints excluded: chain O residue 135 THR Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain O residue 154 VAL Chi-restraints excluded: chain P residue 136 VAL Chi-restraints excluded: chain P residue 171 ARG Chi-restraints excluded: chain Q residue 13 ILE Chi-restraints excluded: chain Q residue 49 ILE Chi-restraints excluded: chain Q residue 133 ASN Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 46 SER Chi-restraints excluded: chain R residue 53 LYS Chi-restraints excluded: chain R residue 62 THR Chi-restraints excluded: chain R residue 65 ILE Chi-restraints excluded: chain R residue 81 ASN Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 106 GLN Chi-restraints excluded: chain R residue 165 THR Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 172 VAL Chi-restraints excluded: chain S residue 32 VAL Chi-restraints excluded: chain S residue 35 LYS Chi-restraints excluded: chain S residue 77 ASN Chi-restraints excluded: chain S residue 85 ILE Chi-restraints excluded: chain S residue 111 GLU Chi-restraints excluded: chain S residue 113 ASP Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 91 ILE Chi-restraints excluded: chain T residue 106 ASP Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain U residue 120 VAL Chi-restraints excluded: chain U residue 136 THR Chi-restraints excluded: chain V residue 54 VAL Chi-restraints excluded: chain W residue 42 ARG Chi-restraints excluded: chain W residue 57 LYS Chi-restraints excluded: chain W residue 82 ASP Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 93 THR Chi-restraints excluded: chain W residue 128 ASP Chi-restraints excluded: chain X residue 6 GLN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 52 ASP Chi-restraints excluded: chain X residue 55 VAL Chi-restraints excluded: chain X residue 78 VAL Chi-restraints excluded: chain Y residue 50 LEU Chi-restraints excluded: chain Y residue 80 MET Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 92 VAL Chi-restraints excluded: chain Y residue 98 GLU Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Z residue 11 ARG Chi-restraints excluded: chain Z residue 59 ARG Chi-restraints excluded: chain Z residue 73 VAL Chi-restraints excluded: chain Z residue 75 VAL Chi-restraints excluded: chain Z residue 105 SER Chi-restraints excluded: chain Z residue 116 LEU Chi-restraints excluded: chain Z residue 122 ILE Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain Z residue 133 GLU Chi-restraints excluded: chain a residue 8 THR Chi-restraints excluded: chain b residue 25 LYS Chi-restraints excluded: chain b residue 71 HIS Chi-restraints excluded: chain b residue 104 ILE Chi-restraints excluded: chain c residue 43 GLU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 88 ASN Chi-restraints excluded: chain c residue 116 TYR Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 77 LEU Chi-restraints excluded: chain d residue 85 GLU Chi-restraints excluded: chain d residue 92 THR Chi-restraints excluded: chain d residue 101 ASN Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 125 SER Chi-restraints excluded: chain e residue 37 LEU Chi-restraints excluded: chain e residue 62 THR Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 94 LEU Chi-restraints excluded: chain e residue 98 SER Chi-restraints excluded: chain f residue 4 ARG Chi-restraints excluded: chain f residue 5 LEU Chi-restraints excluded: chain f residue 34 ASN Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 71 THR Chi-restraints excluded: chain f residue 79 SER Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 47 VAL Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 59 THR Chi-restraints excluded: chain g residue 81 ASN Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 104 THR Chi-restraints excluded: chain h residue 13 VAL Chi-restraints excluded: chain h residue 17 LYS Chi-restraints excluded: chain h residue 30 LEU Chi-restraints excluded: chain h residue 35 SER Chi-restraints excluded: chain h residue 79 THR Chi-restraints excluded: chain i residue 36 THR Chi-restraints excluded: chain j residue 50 SER Chi-restraints excluded: chain j residue 55 THR Chi-restraints excluded: chain k residue 13 LEU Chi-restraints excluded: chain k residue 31 THR Chi-restraints excluded: chain k residue 36 ARG Chi-restraints excluded: chain k residue 41 ARG Chi-restraints excluded: chain n residue 10 THR Chi-restraints excluded: chain n residue 26 SER Chi-restraints excluded: chain n residue 36 VAL Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 38 SER Chi-restraints excluded: chain o residue 52 VAL Chi-restraints excluded: chain o residue 70 THR Chi-restraints excluded: chain o residue 73 THR Chi-restraints excluded: chain p residue 25 THR Chi-restraints excluded: chain p residue 26 LEU Chi-restraints excluded: chain p residue 83 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 935 random chunks: chunk 551 optimal weight: 0.9980 chunk 888 optimal weight: 9.9990 chunk 542 optimal weight: 0.8980 chunk 421 optimal weight: 0.9980 chunk 617 optimal weight: 1.9990 chunk 931 optimal weight: 10.0000 chunk 857 optimal weight: 10.0000 chunk 741 optimal weight: 20.0000 chunk 77 optimal weight: 10.0000 chunk 572 optimal weight: 1.9990 chunk 454 optimal weight: 0.5980 overall best weight: 1.0982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 105 ASN C 338 ASN ** D 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 185 ASN G 80 GLN I 84 ASN I 133 GLN J 108 GLN J 131 GLN J 153 HIS K 65 ASN ** L 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 126 GLN ** N 265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 49 GLN c 49 GLN d 101 ASN d 116 GLN g 20 GLN l 87 GLN n 9 ASN n 47 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7408 moved from start: 0.3984 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.061 130701 Z= 0.147 Angle : 0.550 12.595 192312 Z= 0.282 Chirality : 0.033 0.273 24116 Planarity : 0.004 0.112 11934 Dihedral : 22.822 179.474 58951 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 8.56 Ramachandran Plot: Outliers : 0.50 % Allowed : 5.55 % Favored : 93.96 % Rotamer: Outliers : 4.64 % Allowed : 23.26 % Favored : 72.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.14 % 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: -0.70 (0.11), residues: 6041 helix: 0.82 (0.12), residues: 1986 sheet: -0.80 (0.17), residues: 857 loop : -1.19 (0.11), residues: 3198 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP M 121 HIS 0.013 0.001 HIS M 37 PHE 0.016 0.001 PHE o 41 TYR 0.026 0.001 TYR T 98 ARG 0.028 0.000 ARG E 89 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12082 Ramachandran restraints generated. 6041 Oldfield, 0 Emsley, 6041 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1621 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 247 poor density : 1374 time to evaluate : 5.899 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: A 5 ILE cc_start: 0.7914 (mt) cc_final: 0.7569 (pt) REVERT: A 10 LYS cc_start: 0.8808 (mttt) cc_final: 0.8574 (mmmm) REVERT: A 28 LYS cc_start: 0.7004 (mttm) cc_final: 0.6485 (mmtm) REVERT: A 33 ASP cc_start: 0.8040 (t0) cc_final: 0.7772 (t0) REVERT: A 46 LYS cc_start: 0.7886 (mmtp) cc_final: 0.7469 (mmtt) REVERT: A 82 MET cc_start: 0.7918 (mtp) cc_final: 0.7715 (mtp) REVERT: A 133 TYR cc_start: 0.8470 (p90) cc_final: 0.8127 (p90) REVERT: A 175 ILE cc_start: 0.7703 (pt) cc_final: 0.7384 (pt) REVERT: A 194 ASN cc_start: 0.7372 (p0) cc_final: 0.7069 (t0) REVERT: A 208 GLU cc_start: 0.8190 (mt-10) cc_final: 0.7807 (mp0) REVERT: A 223 SER cc_start: 0.8350 (m) cc_final: 0.7696 (p) REVERT: A 247 ARG cc_start: 0.6618 (mtt180) cc_final: 0.6244 (ptp-110) REVERT: B 7 GLU cc_start: 0.4639 (OUTLIER) cc_final: 0.3396 (mm-30) REVERT: B 10 ARG cc_start: 0.8102 (OUTLIER) cc_final: 0.6879 (ttt90) REVERT: B 24 ARG cc_start: 0.7922 (ptp-110) cc_final: 0.7279 (ptp-110) REVERT: B 59 GLU cc_start: 0.7591 (tt0) cc_final: 0.6456 (tp30) REVERT: B 60 LEU cc_start: 0.8055 (OUTLIER) cc_final: 0.7498 (tp) REVERT: B 71 GLU cc_start: 0.7391 (mp0) cc_final: 0.6893 (mp0) REVERT: B 109 HIS cc_start: 0.7638 (m-70) cc_final: 0.7407 (t70) REVERT: B 121 ASN cc_start: 0.8319 (m-40) cc_final: 0.7964 (m-40) REVERT: B 128 LYS cc_start: 0.6715 (mmtt) cc_final: 0.6353 (mmmt) REVERT: B 144 GLU cc_start: 0.7863 (mt-10) cc_final: 0.7424 (tm-30) REVERT: B 173 LYS cc_start: 0.7341 (mptt) cc_final: 0.6939 (mtmt) REVERT: B 196 LYS cc_start: 0.8046 (mttt) cc_final: 0.7703 (tppt) REVERT: B 247 LYS cc_start: 0.8292 (pttt) cc_final: 0.8072 (pttp) REVERT: B 262 GLN cc_start: 0.7790 (mp10) cc_final: 0.7176 (mp10) REVERT: B 318 ASN cc_start: 0.6930 (m-40) cc_final: 0.6575 (m110) REVERT: B 319 ASP cc_start: 0.6344 (t0) cc_final: 0.6095 (t0) REVERT: B 374 GLU cc_start: 0.8037 (tt0) cc_final: 0.7666 (tm-30) REVERT: B 377 LYS cc_start: 0.8290 (ttpt) cc_final: 0.8077 (ptmm) REVERT: C 71 ARG cc_start: 0.7813 (mtp85) cc_final: 0.7019 (mtm180) REVERT: C 138 MET cc_start: 0.7648 (ttt) cc_final: 0.7175 (mmm) REVERT: C 157 LYS cc_start: 0.7662 (mttt) cc_final: 0.7244 (mmtm) REVERT: C 166 GLU cc_start: 0.6784 (mt-10) cc_final: 0.6470 (mm-30) REVERT: C 181 GLU cc_start: 0.7070 (tp30) cc_final: 0.6350 (tp30) REVERT: C 189 LYS cc_start: 0.7255 (mttt) cc_final: 0.7010 (mtpp) REVERT: C 220 ARG cc_start: 0.7083 (mtt90) cc_final: 0.6385 (mtt180) REVERT: C 237 ASN cc_start: 0.8130 (p0) cc_final: 0.7518 (p0) REVERT: C 262 GLN cc_start: 0.7913 (tt0) cc_final: 0.7551 (tp40) REVERT: C 267 ARG cc_start: 0.7361 (tpt170) cc_final: 0.7095 (mmm-85) REVERT: C 294 ARG cc_start: 0.8015 (mmm-85) cc_final: 0.7707 (mmm160) REVERT: C 326 HIS cc_start: 0.6249 (OUTLIER) cc_final: 0.5872 (t-170) REVERT: C 331 ARG cc_start: 0.7197 (ttp-170) cc_final: 0.6888 (ttp-170) REVERT: C 360 LYS cc_start: 0.7193 (ttmm) cc_final: 0.6986 (ptpt) REVERT: C 366 GLU cc_start: 0.7909 (tm-30) cc_final: 0.7708 (tp30) REVERT: D 61 ILE cc_start: 0.7025 (mm) cc_final: 0.6713 (mm) REVERT: D 75 LEU cc_start: 0.7691 (OUTLIER) cc_final: 0.7019 (tp) REVERT: D 79 GLU cc_start: 0.7984 (mt-10) cc_final: 0.7454 (mt-10) REVERT: D 82 GLU cc_start: 0.7222 (mt-10) cc_final: 0.6872 (mt-10) REVERT: D 85 ARG cc_start: 0.7297 (ttm170) cc_final: 0.6899 (ttt180) REVERT: D 120 GLU cc_start: 0.7881 (mt-10) cc_final: 0.7567 (tm-30) REVERT: D 151 ARG cc_start: 0.6827 (OUTLIER) cc_final: 0.6533 (ttt-90) REVERT: D 294 GLU cc_start: 0.7706 (tt0) cc_final: 0.7261 (pt0) REVERT: E 79 ASN cc_start: 0.7502 (m110) cc_final: 0.7227 (m-40) REVERT: E 89 ARG cc_start: 0.8421 (mmt90) cc_final: 0.7799 (mmm-85) REVERT: E 104 ASP cc_start: 0.7793 (m-30) cc_final: 0.7384 (m-30) REVERT: E 108 ILE cc_start: 0.6813 (mt) cc_final: 0.6490 (mm) REVERT: E 109 LYS cc_start: 0.7519 (mttt) cc_final: 0.7016 (mmtt) REVERT: F 13 MET cc_start: 0.5680 (tpp) cc_final: 0.5045 (tpp) REVERT: F 41 GLU cc_start: 0.6623 (tt0) cc_final: 0.6273 (mm-30) REVERT: F 46 LYS cc_start: 0.6679 (tttt) cc_final: 0.5987 (tppt) REVERT: F 50 GLN cc_start: 0.7807 (tt0) cc_final: 0.7387 (mm-40) REVERT: F 78 GLU cc_start: 0.7675 (tt0) cc_final: 0.7346 (mt-10) REVERT: F 88 GLU cc_start: 0.7727 (pt0) cc_final: 0.7280 (mp0) REVERT: F 90 GLU cc_start: 0.8035 (mt-10) cc_final: 0.7225 (mt-10) REVERT: F 135 GLU cc_start: 0.7200 (OUTLIER) cc_final: 0.6626 (tp30) REVERT: F 160 LYS cc_start: 0.7895 (OUTLIER) cc_final: 0.7370 (mmtt) REVERT: F 168 LYS cc_start: 0.7702 (mptt) cc_final: 0.7140 (ptpp) REVERT: F 189 LYS cc_start: 0.8365 (mttt) cc_final: 0.7939 (mmtm) REVERT: F 246 ARG cc_start: 0.7206 (OUTLIER) cc_final: 0.5685 (ptt180) REVERT: G 40 PHE cc_start: 0.6183 (m-80) cc_final: 0.5789 (m-80) REVERT: G 56 ARG cc_start: 0.7402 (mmt90) cc_final: 0.7072 (mmm-85) REVERT: G 97 LYS cc_start: 0.6166 (tmtt) cc_final: 0.5780 (ttmt) REVERT: G 105 ARG cc_start: 0.7293 (ptm160) cc_final: 0.7036 (ttm-80) REVERT: G 113 GLU cc_start: 0.7861 (pm20) cc_final: 0.6588 (pt0) REVERT: G 117 GLU cc_start: 0.7407 (tt0) cc_final: 0.6527 (tm-30) REVERT: G 119 LYS cc_start: 0.7362 (ttmt) cc_final: 0.7101 (mmtp) REVERT: G 120 GLN cc_start: 0.7806 (mt0) cc_final: 0.7030 (mm-40) REVERT: G 142 MET cc_start: 0.8746 (ptp) cc_final: 0.8420 (ptt) REVERT: G 175 CYS cc_start: 0.7440 (m) cc_final: 0.6968 (m) REVERT: G 181 CYS cc_start: 0.8221 (m) cc_final: 0.7964 (m) REVERT: G 219 GLN cc_start: 0.7288 (tt0) cc_final: 0.7013 (tp40) REVERT: G 241 ARG cc_start: 0.7431 (ptm-80) cc_final: 0.6782 (ptt90) REVERT: G 260 GLU cc_start: 0.7360 (mt-10) cc_final: 0.6673 (mp0) REVERT: G 271 MET cc_start: 0.6335 (mmp) cc_final: 0.6030 (mmm) REVERT: H 33 GLU cc_start: 0.7007 (OUTLIER) cc_final: 0.6481 (mp0) REVERT: H 57 GLU cc_start: 0.7338 (OUTLIER) cc_final: 0.7007 (pm20) REVERT: H 84 MET cc_start: 0.6747 (tpp) cc_final: 0.6459 (mmm) REVERT: H 91 MET cc_start: 0.7398 (mtp) cc_final: 0.7004 (mtp) REVERT: H 95 TYR cc_start: 0.7651 (p90) cc_final: 0.6440 (p90) REVERT: H 134 GLU cc_start: 0.6763 (tt0) cc_final: 0.6215 (mm-30) REVERT: I 21 ARG cc_start: 0.7350 (ptt180) cc_final: 0.6673 (ptt-90) REVERT: I 57 TYR cc_start: 0.7243 (t80) cc_final: 0.6711 (t80) REVERT: I 130 ASP cc_start: 0.7543 (t70) cc_final: 0.7090 (t0) REVERT: I 175 LYS cc_start: 0.8003 (tttt) cc_final: 0.7531 (tptp) REVERT: J 14 ARG cc_start: 0.6761 (ptt90) cc_final: 0.6063 (ptt180) REVERT: J 31 LEU cc_start: 0.5583 (tp) cc_final: 0.5216 (mt) REVERT: J 40 GLN cc_start: 0.7796 (pt0) cc_final: 0.7291 (pt0) REVERT: J 52 ARG cc_start: 0.7349 (mtm-85) cc_final: 0.6800 (mtm180) REVERT: J 62 ARG cc_start: 0.6520 (ttm110) cc_final: 0.6044 (mtt-85) REVERT: J 118 ASP cc_start: 0.5995 (m-30) cc_final: 0.5557 (t0) REVERT: J 152 SER cc_start: 0.8402 (t) cc_final: 0.7985 (p) REVERT: K 3 SER cc_start: 0.8110 (p) cc_final: 0.7833 (m) REVERT: K 4 LYS cc_start: 0.7332 (mptt) cc_final: 0.6929 (mppt) REVERT: K 6 ASN cc_start: 0.8230 (m110) cc_final: 0.7889 (m-40) REVERT: K 19 ARG cc_start: 0.7734 (mmt180) cc_final: 0.7396 (ttm170) REVERT: K 36 LEU cc_start: 0.7353 (mt) cc_final: 0.7003 (mp) REVERT: K 37 ARG cc_start: 0.6980 (ttm110) cc_final: 0.6762 (mtm-85) REVERT: K 52 LEU cc_start: 0.6473 (OUTLIER) cc_final: 0.6000 (pp) REVERT: K 62 GLN cc_start: 0.7740 (pt0) cc_final: 0.7419 (pt0) REVERT: K 177 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.7457 (tp30) REVERT: K 180 PHE cc_start: 0.6075 (OUTLIER) cc_final: 0.4676 (p90) REVERT: L 17 GLN cc_start: 0.7090 (mt0) cc_final: 0.6809 (mt0) REVERT: L 60 THR cc_start: 0.7851 (m) cc_final: 0.7500 (m) REVERT: L 76 LYS cc_start: 0.7833 (mtpp) cc_final: 0.7228 (mmmt) REVERT: L 90 GLN cc_start: 0.6871 (mm-40) cc_final: 0.6527 (mm110) REVERT: M 81 TYR cc_start: 0.8272 (m-80) cc_final: 0.8065 (m-10) REVERT: M 85 LYS cc_start: 0.8394 (ttpp) cc_final: 0.8107 (tttp) REVERT: M 104 GLU cc_start: 0.8243 (OUTLIER) cc_final: 0.7864 (tm-30) REVERT: M 132 GLU cc_start: 0.8757 (mt-10) cc_final: 0.8473 (mt-10) REVERT: M 154 LYS cc_start: 0.8089 (mtmm) cc_final: 0.7849 (mtmt) REVERT: M 188 SER cc_start: 0.8305 (OUTLIER) cc_final: 0.7900 (p) REVERT: N 70 LYS cc_start: 0.7725 (mtpp) cc_final: 0.7366 (mmtm) REVERT: N 92 GLU cc_start: 0.7773 (mt-10) cc_final: 0.6985 (mt-10) REVERT: N 122 ARG cc_start: 0.7087 (mmt90) cc_final: 0.6450 (tpt90) REVERT: N 196 LYS cc_start: 0.7069 (tttp) cc_final: 0.6723 (ttpt) REVERT: N 200 ASN cc_start: 0.7333 (OUTLIER) cc_final: 0.6980 (p0) REVERT: N 210 GLN cc_start: 0.7224 (mm110) cc_final: 0.7014 (mm110) REVERT: N 224 GLU cc_start: 0.6754 (OUTLIER) cc_final: 0.6455 (mm-30) REVERT: N 239 GLU cc_start: 0.8031 (tt0) cc_final: 0.7633 (tm-30) REVERT: N 240 ARG cc_start: 0.7399 (OUTLIER) cc_final: 0.6992 (ttp80) REVERT: O 4 TYR cc_start: 0.8211 (m-80) cc_final: 0.7856 (m-80) REVERT: O 63 CYS cc_start: 0.8219 (OUTLIER) cc_final: 0.7748 (p) REVERT: O 134 ARG cc_start: 0.7996 (mtt180) cc_final: 0.7579 (ttm110) REVERT: O 141 ARG cc_start: 0.7202 (mtt180) cc_final: 0.6372 (mtm110) REVERT: O 146 MET cc_start: 0.7809 (OUTLIER) cc_final: 0.7398 (mmm) REVERT: P 12 LYS cc_start: 0.7005 (mtmm) cc_final: 0.6311 (mmmt) REVERT: P 43 ARG cc_start: 0.7167 (mtt180) cc_final: 0.6857 (mtm180) REVERT: P 75 GLU cc_start: 0.7911 (tm-30) cc_final: 0.7612 (mp0) REVERT: P 84 SER cc_start: 0.7287 (p) cc_final: 0.7041 (p) REVERT: P 105 SER cc_start: 0.8294 (m) cc_final: 0.8013 (t) REVERT: P 118 GLU cc_start: 0.8087 (tp30) cc_final: 0.7291 (tp30) REVERT: P 134 LYS cc_start: 0.7383 (mttt) cc_final: 0.6991 (mmmt) REVERT: P 171 ARG cc_start: 0.6717 (OUTLIER) cc_final: 0.6456 (ptt-90) REVERT: Q 46 ASP cc_start: 0.7333 (t0) cc_final: 0.7077 (t0) REVERT: Q 67 GLU cc_start: 0.7104 (tt0) cc_final: 0.6801 (mm-30) REVERT: Q 112 LYS cc_start: 0.8077 (mmtp) cc_final: 0.7805 (mmmm) REVERT: Q 118 MET cc_start: 0.7112 (ttm) cc_final: 0.6851 (ttm) REVERT: Q 174 MET cc_start: 0.5962 (mtp) cc_final: 0.5674 (mtp) REVERT: R 8 GLN cc_start: 0.7234 (tt0) cc_final: 0.6572 (pm20) REVERT: R 41 LYS cc_start: 0.7614 (ttpt) cc_final: 0.7401 (mttm) REVERT: R 55 MET cc_start: 0.7727 (mpp) cc_final: 0.6934 (mpp) REVERT: R 60 LYS cc_start: 0.7019 (tttt) cc_final: 0.6570 (ttmt) REVERT: R 74 LYS cc_start: 0.5526 (tttt) cc_final: 0.5016 (tppt) REVERT: R 147 GLN cc_start: 0.6896 (mm110) cc_final: 0.6661 (mm-40) REVERT: R 152 SER cc_start: 0.8377 (t) cc_final: 0.7735 (p) REVERT: S 4 SER cc_start: 0.7911 (m) cc_final: 0.7512 (p) REVERT: S 21 ARG cc_start: 0.7834 (mtt-85) cc_final: 0.7592 (ttm-80) REVERT: S 29 ARG cc_start: 0.7915 (ttp80) cc_final: 0.7564 (ptm160) REVERT: S 33 ILE cc_start: 0.7253 (pt) cc_final: 0.6879 (mt) REVERT: S 89 ILE cc_start: 0.7791 (tt) cc_final: 0.7518 (pt) REVERT: S 113 ASP cc_start: 0.7694 (OUTLIER) cc_final: 0.7147 (m-30) REVERT: S 136 LYS cc_start: 0.7841 (mttt) cc_final: 0.7615 (mtpt) REVERT: T 27 LYS cc_start: 0.7199 (mtpt) cc_final: 0.6732 (ttpt) REVERT: T 109 ARG cc_start: 0.7335 (ptm160) cc_final: 0.6957 (ptm160) REVERT: U 34 LYS cc_start: 0.8149 (mmtp) cc_final: 0.7716 (mmtt) REVERT: U 66 LYS cc_start: 0.7876 (ptpt) cc_final: 0.7350 (mtmm) REVERT: U 74 LYS cc_start: 0.7204 (mttm) cc_final: 0.6748 (mmmt) REVERT: U 93 TYR cc_start: 0.8246 (p90) cc_final: 0.7734 (p90) REVERT: U 126 GLU cc_start: 0.8251 (tt0) cc_final: 0.7858 (mt-10) REVERT: V 19 ARG cc_start: 0.7918 (mtm180) cc_final: 0.7333 (mmp80) REVERT: V 50 LYS cc_start: 0.7751 (mttt) cc_final: 0.7542 (mtmm) REVERT: W 57 LYS cc_start: 0.8015 (OUTLIER) cc_final: 0.7755 (mttm) REVERT: W 88 ARG cc_start: 0.7421 (ttm-80) cc_final: 0.6928 (mtt-85) REVERT: W 98 LYS cc_start: 0.7483 (tttt) cc_final: 0.7203 (mmtm) REVERT: W 113 ARG cc_start: 0.7678 (mmm160) cc_final: 0.7100 (tpp80) REVERT: X 6 GLN cc_start: 0.7098 (OUTLIER) cc_final: 0.6738 (pm20) REVERT: X 14 SER cc_start: 0.8213 (t) cc_final: 0.7932 (m) REVERT: X 24 SER cc_start: 0.8509 (t) cc_final: 0.8081 (p) REVERT: X 51 LYS cc_start: 0.6744 (ttpt) cc_final: 0.6197 (ttmm) REVERT: X 54 GLU cc_start: 0.7461 (mt-10) cc_final: 0.6777 (mm-30) REVERT: X 68 LYS cc_start: 0.7297 (ttmm) cc_final: 0.6680 (tttm) REVERT: X 71 LYS cc_start: 0.8029 (tttt) cc_final: 0.7645 (mtpp) REVERT: X 107 LYS cc_start: 0.6759 (pttp) cc_final: 0.6288 (ptpp) REVERT: Y 82 THR cc_start: 0.8217 (m) cc_final: 0.7717 (p) REVERT: Y 83 ARG cc_start: 0.8379 (ttp-110) cc_final: 0.8083 (ptp-170) REVERT: Y 98 GLU cc_start: 0.6223 (OUTLIER) cc_final: 0.5654 (tp30) REVERT: Y 144 LEU cc_start: 0.7609 (OUTLIER) cc_final: 0.7230 (tm) REVERT: Z 11 ARG cc_start: 0.7616 (OUTLIER) cc_final: 0.6952 (mmm160) REVERT: Z 27 LYS cc_start: 0.7452 (mttt) cc_final: 0.7193 (mtpp) REVERT: Z 88 GLU cc_start: 0.7582 (mm-30) cc_final: 0.7223 (pp20) REVERT: Z 91 GLU cc_start: 0.7835 (mt-10) cc_final: 0.7566 (mt-10) REVERT: Z 118 LYS cc_start: 0.8189 (mtpp) cc_final: 0.7629 (mmtt) REVERT: Z 124 LYS cc_start: 0.7771 (mttt) cc_final: 0.7178 (mtpt) REVERT: Z 133 GLU cc_start: 0.7247 (OUTLIER) cc_final: 0.6956 (tm-30) REVERT: a 18 ARG cc_start: 0.8067 (tpp-160) cc_final: 0.7797 (tpp-160) REVERT: a 23 LYS cc_start: 0.8186 (tppp) cc_final: 0.7936 (tppp) REVERT: b 18 GLN cc_start: 0.7907 (pt0) cc_final: 0.7275 (mp10) REVERT: c 43 GLU cc_start: 0.6735 (OUTLIER) cc_final: 0.5736 (mp0) REVERT: d 8 LYS cc_start: 0.8257 (tttt) cc_final: 0.7403 (tptp) REVERT: d 17 LYS cc_start: 0.7979 (mtpp) cc_final: 0.7419 (mtmm) REVERT: d 23 GLN cc_start: 0.8671 (mt0) cc_final: 0.8210 (mt0) REVERT: d 82 LYS cc_start: 0.6917 (mtpp) cc_final: 0.6529 (mmmt) REVERT: d 124 ARG cc_start: 0.7585 (tpp80) cc_final: 0.7182 (tpp-160) REVERT: e 35 LEU cc_start: 0.8115 (mp) cc_final: 0.7859 (mt) REVERT: e 38 GLU cc_start: 0.7334 (pt0) cc_final: 0.7022 (pt0) REVERT: e 47 GLN cc_start: 0.8352 (tt0) cc_final: 0.8066 (tp-100) REVERT: e 69 TYR cc_start: 0.7725 (m-80) cc_final: 0.7027 (m-80) REVERT: e 98 SER cc_start: 0.8081 (t) cc_final: 0.7761 (p) REVERT: e 110 SER cc_start: 0.7943 (t) cc_final: 0.7300 (p) REVERT: f 4 ARG cc_start: 0.7999 (OUTLIER) cc_final: 0.6350 (ptt-90) REVERT: f 29 LYS cc_start: 0.7431 (tttt) cc_final: 0.6416 (mtmt) REVERT: f 40 SER cc_start: 0.8276 (m) cc_final: 0.8018 (t) REVERT: f 62 LEU cc_start: 0.7062 (mt) cc_final: 0.6798 (mt) REVERT: f 97 GLU cc_start: 0.7058 (tp30) cc_final: 0.6721 (tp30) REVERT: g 5 ARG cc_start: 0.7213 (mtt90) cc_final: 0.6946 (mtt90) REVERT: g 28 LEU cc_start: 0.7815 (tp) cc_final: 0.7553 (tp) REVERT: g 83 LEU cc_start: 0.7732 (OUTLIER) cc_final: 0.7222 (pp) REVERT: g 86 LYS cc_start: 0.6957 (ttmt) cc_final: 0.6588 (tttp) REVERT: g 107 LYS cc_start: 0.7014 (mttt) cc_final: 0.6746 (mmtt) REVERT: h 29 LYS cc_start: 0.7005 (ttpt) cc_final: 0.6148 (mmtt) REVERT: h 34 MET cc_start: 0.7317 (mtm) cc_final: 0.7018 (mtm) REVERT: h 43 GLN cc_start: 0.7901 (tp-100) cc_final: 0.7656 (tm-30) REVERT: h 59 LYS cc_start: 0.8177 (mttt) cc_final: 0.7726 (ttmm) REVERT: h 68 ARG cc_start: 0.7210 (tpp-160) cc_final: 0.6983 (mmp80) REVERT: i 17 LYS cc_start: 0.8222 (mttt) cc_final: 0.7994 (mttm) REVERT: i 60 HIS cc_start: 0.8510 (m-70) cc_final: 0.8248 (m90) REVERT: j 16 ARG cc_start: 0.7843 (tpp-160) cc_final: 0.7451 (mmp80) REVERT: j 19 ASP cc_start: 0.7932 (p0) cc_final: 0.7384 (p0) REVERT: k 17 GLN cc_start: 0.7055 (mt0) cc_final: 0.6673 (tp40) REVERT: k 36 ARG cc_start: 0.7063 (OUTLIER) cc_final: 0.6849 (ptp-170) REVERT: l 92 GLU cc_start: 0.7403 (mt-10) cc_final: 0.6992 (mt-10) REVERT: l 94 LYS cc_start: 0.7270 (mttt) cc_final: 0.7054 (mtmt) REVERT: n 16 LYS cc_start: 0.7874 (mttt) cc_final: 0.7563 (mtpp) REVERT: n 24 LYS cc_start: 0.7307 (mttt) cc_final: 0.6817 (mttp) REVERT: n 32 LYS cc_start: 0.7643 (mttt) cc_final: 0.7425 (mmtp) REVERT: n 53 GLN cc_start: 0.6699 (tt0) cc_final: 0.6398 (tt0) REVERT: n 61 LYS cc_start: 0.7261 (mtmm) cc_final: 0.7047 (mtpp) REVERT: n 89 LYS cc_start: 0.6900 (mttm) cc_final: 0.6210 (mmtp) REVERT: n 92 GLU cc_start: 0.7600 (pt0) cc_final: 0.7013 (pt0) REVERT: o 6 LYS cc_start: 0.7258 (mtpp) cc_final: 0.6336 (ttpt) REVERT: o 7 LYS cc_start: 0.7202 (ptpt) cc_final: 0.6823 (ptpt) REVERT: o 58 ARG cc_start: 0.7404 (ttt-90) cc_final: 0.6964 (ttt-90) REVERT: p 13 ARG cc_start: 0.7994 (ttm170) cc_final: 0.7502 (tpp80) REVERT: p 19 ARG cc_start: 0.6890 (mtt-85) cc_final: 0.6592 (mmt-90) REVERT: p 30 ARG cc_start: 0.7817 (mtp180) cc_final: 0.7443 (mtm110) REVERT: p 31 MET cc_start: 0.7634 (mmm) cc_final: 0.6947 (mtp) REVERT: p 46 HIS cc_start: 0.7837 (t-90) cc_final: 0.7581 (t70) REVERT: p 59 ASN cc_start: 0.7612 (m-40) cc_final: 0.7354 (m-40) REVERT: p 74 MET cc_start: 0.8637 (ptp) cc_final: 0.8313 (ptt) REVERT: p 109 LYS cc_start: 0.7676 (ptmt) cc_final: 0.7212 (tptt) outliers start: 247 outliers final: 189 residues processed: 1525 average time/residue: 1.1665 time to fit residues: 2921.9939 Evaluate side-chains 1557 residues out of total 5327 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 222 poor density : 1335 time to evaluate : 5.754 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 VAL Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 97 THR Chi-restraints excluded: chain A residue 193 ARG Chi-restraints excluded: chain A residue 219 ILE Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 10 ARG Chi-restraints excluded: chain B residue 56 VAL Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 114 CYS Chi-restraints excluded: chain B residue 168 THR Chi-restraints excluded: chain B residue 172 SER Chi-restraints excluded: chain B residue 192 ASP Chi-restraints excluded: chain B residue 209 THR Chi-restraints excluded: chain B residue 214 ILE Chi-restraints excluded: chain B residue 217 ILE Chi-restraints excluded: chain B residue 234 VAL Chi-restraints excluded: chain B residue 299 LEU Chi-restraints excluded: chain C residue 3 THR Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 54 VAL Chi-restraints excluded: chain C residue 63 SER Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 96 CYS Chi-restraints excluded: chain C residue 107 THR Chi-restraints excluded: chain C residue 233 VAL Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 291 ASP Chi-restraints excluded: chain C residue 293 SER Chi-restraints excluded: chain C residue 326 HIS Chi-restraints excluded: chain C residue 347 GLN Chi-restraints excluded: chain D residue 68 THR Chi-restraints excluded: chain D residue 75 LEU Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 92 LEU Chi-restraints excluded: chain D residue 149 ILE Chi-restraints excluded: chain D residue 151 ARG Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain D residue 156 ASN Chi-restraints excluded: chain D residue 176 ILE Chi-restraints excluded: chain D residue 196 GLU Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain E residue 157 SER Chi-restraints excluded: chain F residue 18 VAL Chi-restraints excluded: chain F residue 22 THR Chi-restraints excluded: chain F residue 54 LEU Chi-restraints excluded: chain F residue 92 LYS Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 135 GLU Chi-restraints excluded: chain F residue 160 LYS Chi-restraints excluded: chain F residue 190 TYR Chi-restraints excluded: chain F residue 204 THR Chi-restraints excluded: chain F residue 246 ARG Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 168 VAL Chi-restraints excluded: chain G residue 212 ASP Chi-restraints excluded: chain G residue 216 LYS Chi-restraints excluded: chain G residue 218 ASP Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain G residue 247 ILE Chi-restraints excluded: chain G residue 266 GLU Chi-restraints excluded: chain H residue 17 THR Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 33 GLU Chi-restraints excluded: chain H residue 43 VAL Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 102 VAL Chi-restraints excluded: chain H residue 137 THR Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 63 GLU Chi-restraints excluded: chain I residue 96 VAL Chi-restraints excluded: chain I residue 102 MET Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 178 LYS Chi-restraints excluded: chain J residue 47 GLN Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain J residue 159 ASP Chi-restraints excluded: chain K residue 23 THR Chi-restraints excluded: chain K residue 47 VAL Chi-restraints excluded: chain K residue 52 LEU Chi-restraints excluded: chain K residue 66 LEU Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 121 LYS Chi-restraints excluded: chain K residue 130 LYS Chi-restraints excluded: chain K residue 152 HIS Chi-restraints excluded: chain K residue 177 GLU Chi-restraints excluded: chain K residue 180 PHE Chi-restraints excluded: chain L residue 4 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 75 LEU Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 128 LYS Chi-restraints excluded: chain M residue 29 GLU Chi-restraints excluded: chain M residue 60 VAL Chi-restraints excluded: chain M residue 66 VAL Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 143 ILE Chi-restraints excluded: chain M residue 161 GLU Chi-restraints excluded: chain M residue 185 LEU Chi-restraints excluded: chain M residue 188 SER Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 179 GLU Chi-restraints excluded: chain N residue 188 SER Chi-restraints excluded: chain N residue 200 ASN Chi-restraints excluded: chain N residue 224 GLU Chi-restraints excluded: chain N residue 240 ARG Chi-restraints excluded: chain N residue 242 LYS Chi-restraints excluded: chain O residue 24 VAL Chi-restraints excluded: chain O residue 63 CYS Chi-restraints excluded: chain O residue 98 LEU Chi-restraints excluded: chain O residue 113 LEU Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 125 VAL Chi-restraints excluded: chain O residue 130 LYS Chi-restraints excluded: chain O residue 135 THR Chi-restraints excluded: chain O residue 146 MET Chi-restraints excluded: chain O residue 154 VAL Chi-restraints excluded: chain P residue 136 VAL Chi-restraints excluded: chain P residue 171 ARG Chi-restraints excluded: chain Q residue 13 ILE Chi-restraints excluded: chain Q residue 49 ILE Chi-restraints excluded: chain Q residue 120 HIS Chi-restraints excluded: chain Q residue 133 ASN Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 46 SER Chi-restraints excluded: chain R residue 53 LYS Chi-restraints excluded: chain R residue 65 ILE Chi-restraints excluded: chain R residue 81 ASN Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 106 GLN Chi-restraints excluded: chain R residue 165 THR Chi-restraints excluded: chain R residue 168 ASP Chi-restraints excluded: chain R residue 172 VAL Chi-restraints excluded: chain S residue 32 VAL Chi-restraints excluded: chain S residue 35 LYS Chi-restraints excluded: chain S residue 77 ASN Chi-restraints excluded: chain S residue 85 ILE Chi-restraints excluded: chain S residue 113 ASP Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 91 ILE Chi-restraints excluded: chain T residue 106 ASP Chi-restraints excluded: chain U residue 73 LYS Chi-restraints excluded: chain U residue 120 VAL Chi-restraints excluded: chain U residue 136 THR Chi-restraints excluded: chain V residue 54 VAL Chi-restraints excluded: chain W residue 42 ARG Chi-restraints excluded: chain W residue 57 LYS Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 93 THR Chi-restraints excluded: chain W residue 128 ASP Chi-restraints excluded: chain X residue 6 GLN Chi-restraints excluded: chain X residue 20 SER Chi-restraints excluded: chain X residue 55 VAL Chi-restraints excluded: chain Y residue 86 VAL Chi-restraints excluded: chain Y residue 92 VAL Chi-restraints excluded: chain Y residue 98 GLU Chi-restraints excluded: chain Y residue 144 LEU Chi-restraints excluded: chain Z residue 11 ARG Chi-restraints excluded: chain Z residue 59 ARG Chi-restraints excluded: chain Z residue 75 VAL Chi-restraints excluded: chain Z residue 116 LEU Chi-restraints excluded: chain Z residue 133 GLU Chi-restraints excluded: chain a residue 8 THR Chi-restraints excluded: chain b residue 30 CYS Chi-restraints excluded: chain b residue 71 HIS Chi-restraints excluded: chain b residue 104 ILE Chi-restraints excluded: chain c residue 43 GLU Chi-restraints excluded: chain c residue 72 ILE Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 88 ASN Chi-restraints excluded: chain c residue 116 TYR Chi-restraints excluded: chain d residue 7 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 77 LEU Chi-restraints excluded: chain d residue 92 THR Chi-restraints excluded: chain d residue 101 ASN Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain e residue 86 VAL Chi-restraints excluded: chain e residue 92 SER Chi-restraints excluded: chain f residue 4 ARG Chi-restraints excluded: chain f residue 5 LEU Chi-restraints excluded: chain f residue 30 VAL Chi-restraints excluded: chain f residue 31 VAL Chi-restraints excluded: chain f residue 34 ASN Chi-restraints excluded: chain f residue 46 ASN Chi-restraints excluded: chain f residue 71 THR Chi-restraints excluded: chain g residue 47 VAL Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 59 THR Chi-restraints excluded: chain g residue 81 ASN Chi-restraints excluded: chain g residue 83 LEU Chi-restraints excluded: chain g residue 95 LEU Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 104 THR Chi-restraints excluded: chain h residue 13 VAL Chi-restraints excluded: chain h residue 17 LYS Chi-restraints excluded: chain h residue 35 SER Chi-restraints excluded: chain h residue 79 THR Chi-restraints excluded: chain i residue 36 THR Chi-restraints excluded: chain j residue 55 THR Chi-restraints excluded: chain k residue 13 LEU Chi-restraints excluded: chain k residue 31 THR Chi-restraints excluded: chain k residue 36 ARG Chi-restraints excluded: chain k residue 41 ARG Chi-restraints excluded: chain n residue 10 THR Chi-restraints excluded: chain n residue 26 SER Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 52 VAL Chi-restraints excluded: chain o residue 70 THR Chi-restraints excluded: chain o residue 73 THR Chi-restraints excluded: chain p residue 26 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 935 random chunks: chunk 589 optimal weight: 0.9980 chunk 790 optimal weight: 3.9990 chunk 227 optimal weight: 20.0000 chunk 683 optimal weight: 0.0980 chunk 109 optimal weight: 10.0000 chunk 206 optimal weight: 10.0000 chunk 742 optimal weight: 0.6980 chunk 310 optimal weight: 10.0000 chunk 762 optimal weight: 0.4980 chunk 94 optimal weight: 6.9990 chunk 136 optimal weight: 10.0000 overall best weight: 1.2582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 162 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 338 ASN ** D 174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 247 HIS E 88 GLN ** E 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 185 ASN G 80 GLN I 133 GLN J 153 HIS L 102 GLN N 265 GLN ** O 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 127 ASN V 49 GLN d 116 GLN ** g 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 99 GLN l 87 GLN p 9 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3609 r_free = 0.3609 target = 0.145818 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3258 r_free = 0.3258 target = 0.118944 restraints weight = 166549.069| |-----------------------------------------------------------------------------| r_work (start): 0.3256 rms_B_bonded: 0.81 r_work: 0.3120 rms_B_bonded: 2.13 restraints_weight: 0.5000 r_work: 0.3021 rms_B_bonded: 3.61 restraints_weight: 0.2500 r_work (final): 0.3021 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8398 moved from start: 0.4063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 130701 Z= 0.156 Angle : 0.543 12.674 192312 Z= 0.278 Chirality : 0.033 0.293 24116 Planarity : 0.004 0.056 11934 Dihedral : 22.773 179.985 58947 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 8.57 Ramachandran Plot: Outliers : 0.48 % Allowed : 5.55 % Favored : 93.97 % Rotamer: Outliers : 4.55 % Allowed : 23.64 % Favored : 71.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.44 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -0.63 (0.11), residues: 6041 helix: 0.88 (0.12), residues: 1992 sheet: -0.79 (0.17), residues: 861 loop : -1.16 (0.11), residues: 3188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP M 121 HIS 0.005 0.001 HIS M 37 PHE 0.018 0.001 PHE J 128 TYR 0.026 0.001 TYR T 98 ARG 0.009 0.000 ARG I 162 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 42711.79 seconds wall clock time: 712 minutes 5.61 seconds (42725.61 seconds total)