Starting phenix.real_space_refine on Fri Mar 1 14:38:12 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5imq_6584/03_2024/5imq_6584_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5imq_6584/03_2024/5imq_6584.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5imq_6584/03_2024/5imq_6584.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5imq_6584/03_2024/5imq_6584.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5imq_6584/03_2024/5imq_6584_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5imq_6584/03_2024/5imq_6584_neut_updated.pdb" } resolution = 3.8 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= 0.003 sd= 0.025 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 4682 5.49 5 S 137 5.16 5 C 77890 2.51 5 N 28773 2.21 5 O 41564 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "3 TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 98": "NH1" <-> "NH2" Residue "H ARG 118": "NH1" <-> "NH2" Residue "Q ARG 71": "NH1" <-> "NH2" Residue "Q ARG 93": "NH1" <-> "NH2" Residue "W ARG 3": "NH1" <-> "NH2" Residue "W GLU 64": "OE1" <-> "OE2" Residue "W ARG 78": "NH1" <-> "NH2" Residue "W ARG 81": "NH1" <-> "NH2" Residue "Z ARG 154": "NH1" <-> "NH2" Residue "b ARG 13": "NH1" <-> "NH2" Residue "b ARG 16": "NH1" <-> "NH2" Residue "b ARG 19": "NH1" <-> "NH2" Residue "b ARG 36": "NH1" <-> "NH2" Residue "b ARG 37": "NH1" <-> "NH2" Residue "b ARG 58": "NH1" <-> "NH2" Residue "b ARG 61": "NH1" <-> "NH2" Residue "b ARG 76": "NH1" <-> "NH2" Residue "b ARG 79": "NH1" <-> "NH2" Residue "b ARG 82": "NH1" <-> "NH2" Residue "b ARG 101": "NH1" <-> "NH2" Residue "b ARG 111": "NH1" <-> "NH2" Residue "b ARG 119": "NH1" <-> "NH2" Residue "b ARG 136": "NH1" <-> "NH2" Residue "b ARG 144": "NH1" <-> "NH2" Residue "b ARG 149": "NH1" <-> "NH2" Residue "b ARG 164": "NH1" <-> "NH2" Residue "c ARG 38": "NH1" <-> "NH2" Residue "c ARG 44": "NH1" <-> "NH2" Residue "c ARG 45": "NH1" <-> "NH2" Residue "c ARG 46": "NH1" <-> "NH2" Residue "c ARG 54": "NH1" <-> "NH2" Residue "c ARG 62": "NH1" <-> "NH2" Residue "c ARG 72": "NH1" <-> "NH2" Residue "c ARG 74": "NH1" <-> "NH2" Residue "c PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 95": "NH1" <-> "NH2" Residue "c ARG 106": "NH1" <-> "NH2" Residue "c ARG 117": "NH1" <-> "NH2" Residue "c ARG 119": "NH1" <-> "NH2" Residue "c ARG 164": "NH1" <-> "NH2" Residue "c ARG 165": "NH1" <-> "NH2" Residue "c ARG 168": "NH1" <-> "NH2" Residue "c ARG 188": "NH1" <-> "NH2" Residue "c ARG 191": "NH1" <-> "NH2" Residue "d ARG 16": "NH1" <-> "NH2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ARG 22": "NH1" <-> "NH2" Residue "d ARG 33": "NH1" <-> "NH2" Residue "d ARG 51": "NH1" <-> "NH2" Residue "d ARG 72": "NH1" <-> "NH2" Residue "d ARG 83": "NH1" <-> "NH2" Residue "d ARG 91": "NH1" <-> "NH2" Residue "d ARG 98": "NH1" <-> "NH2" Residue "d ARG 113": "NH1" <-> "NH2" Residue "d ARG 115": "NH1" <-> "NH2" Residue "d ARG 128": "NH1" <-> "NH2" Residue "d ARG 153": "NH1" <-> "NH2" Residue "d ARG 181": "NH1" <-> "NH2" Residue "e ARG 23": "NH1" <-> "NH2" Residue "e ARG 42": "NH1" <-> "NH2" Residue "e ARG 51": "NH1" <-> "NH2" Residue "e ARG 54": "NH1" <-> "NH2" Residue "e ARG 59": "NH1" <-> "NH2" Residue "e ARG 60": "NH1" <-> "NH2" Residue "e ARG 69": "NH1" <-> "NH2" Residue "e ARG 95": "NH1" <-> "NH2" Residue "e ARG 97": "NH1" <-> "NH2" Residue "e ARG 101": "NH1" <-> "NH2" Residue "e ARG 130": "NH1" <-> "NH2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "e ARG 149": "NH1" <-> "NH2" Residue "e ARG 152": "NH1" <-> "NH2" Residue "e ARG 170": "NH1" <-> "NH2" Residue "g ARG 64": "NH1" <-> "NH2" Residue "g ARG 94": "NH1" <-> "NH2" Residue "g ARG 97": "NH1" <-> "NH2" Residue "h ARG 7": "NH1" <-> "NH2" Residue "h ARG 15": "NH1" <-> "NH2" Residue "h ARG 16": "NH1" <-> "NH2" Residue "h ARG 18": "NH1" <-> "NH2" Residue "h ARG 21": "NH1" <-> "NH2" Residue "h ARG 33": "NH1" <-> "NH2" Residue "h ARG 41": "NH1" <-> "NH2" Residue "h ARG 49": "NH1" <-> "NH2" Residue "h ARG 50": "NH1" <-> "NH2" Residue "h ARG 55": "NH1" <-> "NH2" Residue "h ARG 61": "NH1" <-> "NH2" Residue "h ARG 65": "NH1" <-> "NH2" Residue "h ARG 77": "NH1" <-> "NH2" Residue "h ARG 79": "NH1" <-> "NH2" Residue "h ARG 90": "NH1" <-> "NH2" Residue "h ARG 102": "NH1" <-> "NH2" Residue "h ARG 111": "NH1" <-> "NH2" Residue "k ARG 13": "NH1" <-> "NH2" Residue "k ARG 15": "NH1" <-> "NH2" Residue "k ARG 17": "NH1" <-> "NH2" Residue "k ARG 20": "NH1" <-> "NH2" Residue "k ARG 23": "NH1" <-> "NH2" Residue "k ARG 25": "NH1" <-> "NH2" Residue "k ARG 30": "NH1" <-> "NH2" Residue "k ARG 67": "NH1" <-> "NH2" Residue "k ARG 71": "NH1" <-> "NH2" Residue "k ARG 89": "NH1" <-> "NH2" Residue "k ARG 97": "NH1" <-> "NH2" Residue "l ARG 95": "NH1" <-> "NH2" Residue "l ARG 96": "NH1" <-> "NH2" Residue "l ARG 103": "NH1" <-> "NH2" Residue "o ARG 8": "NH1" <-> "NH2" Residue "o ARG 11": "NH1" <-> "NH2" Residue "o ARG 15": "NH1" <-> "NH2" Residue "o ARG 18": "NH1" <-> "NH2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o ARG 33": "NH1" <-> "NH2" Residue "o ARG 37": "NH1" <-> "NH2" Residue "o ARG 42": "NH1" <-> "NH2" Residue "o ARG 68": "NH1" <-> "NH2" Residue "o ARG 84": "NH1" <-> "NH2" Residue "o ARG 88": "NH1" <-> "NH2" Residue "o ARG 90": "NH1" <-> "NH2" Residue "o ARG 92": "NH1" <-> "NH2" Residue "o ARG 99": "NH1" <-> "NH2" Residue "q ARG 23": "NH1" <-> "NH2" Residue "q ARG 50": "NH1" <-> "NH2" Residue "q ARG 73": "NH1" <-> "NH2" Residue "q ARG 84": "NH1" <-> "NH2" Residue "q ARG 86": "NH1" <-> "NH2" Residue "t ARG 2": "NH1" <-> "NH2" Residue "t ARG 9": "NH1" <-> "NH2" Residue "t ARG 21": "NH1" <-> "NH2" Residue "t ARG 25": "NH1" <-> "NH2" Residue "t ARG 31": "NH1" <-> "NH2" Residue "t ARG 46": "NH1" <-> "NH2" Residue "t ARG 50": "NH1" <-> "NH2" Residue "t ARG 54": "NH1" <-> "NH2" Residue "t ARG 63": "NH1" <-> "NH2" Residue "t ARG 64": "NH1" <-> "NH2" Residue "u ARG 29": "NH1" <-> "NH2" Residue "u ARG 30": "NH1" <-> "NH2" Residue "u ARG 35": "NH1" <-> "NH2" Residue "u ARG 44": "NH1" <-> "NH2" Residue "u ARG 55": "NH1" <-> "NH2" Residue "w ARG 15": "NH1" <-> "NH2" Residue "w ARG 16": "NH1" <-> "NH2" Residue "w ARG 19": "NH1" <-> "NH2" Residue "w ARG 20": "NH1" <-> "NH2" Residue "w ARG 55": "NH1" <-> "NH2" Residue "y ARG 47": "NH1" <-> "NH2" Residue "y ARG 49": "NH1" <-> "NH2" Residue "B ARG 8": "NH1" <-> "NH2" Residue "B GLU 31": "OE1" <-> "OE2" Residue "B ARG 42": "NH1" <-> "NH2" Residue "B GLU 50": "OE1" <-> "OE2" Residue "B GLU 54": "OE1" <-> "OE2" Residue "B ARG 69": "NH1" <-> "NH2" Residue "B ARG 95": "NH1" <-> "NH2" Residue "B ARG 144": "NH1" <-> "NH2" Residue "B GLU 153": "OE1" <-> "OE2" Residue "B ARG 221": "NH1" <-> "NH2" Residue "B ARG 223": "NH1" <-> "NH2" Residue "B ARG 227": "NH1" <-> "NH2" Residue "B ARG 285": "NH1" <-> "NH2" Residue "B ARG 295": "NH1" <-> "NH2" Residue "B GLU 321": "OE1" <-> "OE2" Residue "B GLU 333": "OE1" <-> "OE2" Residue "B PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 360": "NH1" <-> "NH2" Residue "B GLU 386": "OE1" <-> "OE2" Residue "B GLU 389": "OE1" <-> "OE2" Residue "B GLU 418": "OE1" <-> "OE2" Residue "B GLU 419": "OE1" <-> "OE2" Residue "B GLU 449": "OE1" <-> "OE2" Residue "B GLU 453": "OE1" <-> "OE2" Residue "B GLU 458": "OE1" <-> "OE2" Residue "B ARG 472": "NH1" <-> "NH2" Residue "B GLU 480": "OE1" <-> "OE2" Residue "B ARG 548": "NH1" <-> "NH2" Residue "B ARG 555": "NH1" <-> "NH2" Residue "B GLU 591": "OE1" <-> "OE2" Residue "B GLU 595": "OE1" <-> "OE2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 153046 Number of models: 1 Model: "" Number of chains: 56 Chain: "1" Number of atoms: 307 Number of conformers: 1 Conformer: "" Number of residues, atoms: 37, 307 Classifications: {'peptide': 37} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 35} Chain: "2" Number of atoms: 641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 641 Classifications: {'peptide': 130} Incomplete info: {'truncation_to_alanine': 105} Link IDs: {'PTRANS': 7, 'TRANS': 122} Unresolved chain link angles: 7 Unresolved non-hydrogen bonds: 370 Unresolved non-hydrogen angles: 469 Unresolved non-hydrogen dihedrals: 296 Unresolved non-hydrogen chiralities: 40 Planarities with less than four sites: {'GLN:plan1': 9, 'ASP:plan': 4, 'TYR:plan': 2, 'ASN:plan1': 6, 'HIS:plan': 1, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 180 Chain: "3" Number of atoms: 993 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 993 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 10, 'TRANS': 123} Chain: "4" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 8, 'rna2p_pyr': 3, 'rna3p_pur': 31, 'rna3p_pyr': 35} Link IDs: {'rna2p': 10, 'rna3p': 66} Chain: "5" Number of atoms: 1623 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 1623 Classifications: {'RNA': 76} Modifications used: {'p5*END': 1, 'rna2p_pur': 8, 'rna2p_pyr': 3, 'rna3p_pur': 31, 'rna3p_pyr': 34} Link IDs: {'rna2p': 10, 'rna3p': 65} Chain: "A" Number of atoms: 32554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1515, 32554 Classifications: {'RNA': 1515} Modifications used: {'rna2p_pur': 66, 'rna2p_pyr': 40, 'rna3p_pur': 789, 'rna3p_pyr': 620} Link IDs: {'rna2p': 106, 'rna3p': 1408} Chain: "D" Number of atoms: 62218 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2889, 62218 Classifications: {'RNA': 2889} Modifications used: {'p5*END': 1, 'rna2p_pur': 129, 'rna2p_pyr': 68, 'rna3p_pur': 1561, 'rna3p_pyr': 1131} Link IDs: {'rna2p': 197, 'rna3p': 2691} Chain: "E" Number of atoms: 2641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 2641 Classifications: {'RNA': 123} Modifications used: {'p5*END': 1, 'rna2p_pur': 2, 'rna2p_pyr': 1, 'rna3p_pur': 66, 'rna3p_pyr': 54} Link IDs: {'rna2p': 2, 'rna3p': 120} Chain: "F" Number of atoms: 1900 Number of conformers: 1 Conformer: "" Number of residues, atoms: 234, 1900 Classifications: {'peptide': 234} Link IDs: {'PTRANS': 11, 'TRANS': 222} Chain: "G" Number of atoms: 1612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1612 Classifications: {'peptide': 206} Link IDs: {'PTRANS': 5, 'TRANS': 200} Chain: "H" Number of atoms: 1703 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1703 Classifications: {'peptide': 208} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 196} Chain: "I" Number of atoms: 1146 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1146 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 8, 'TRANS': 141} Chain: "J" Number of atoms: 843 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 843 Classifications: {'peptide': 101} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 95} Chain: "K" Number of atoms: 1257 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1257 Classifications: {'peptide': 155} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 148} Chain: "L" Number of atoms: 1116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1116 Classifications: {'peptide': 138} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 128} Chain: "M" Number of atoms: 1010 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1010 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "N" Number of atoms: 794 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 794 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 6, 'TRANS': 91} Chain: "O" Number of atoms: 885 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 885 Classifications: {'peptide': 119} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 112} Chain: "P" Number of atoms: 970 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 970 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 7, 'TRANS': 116} Chain: "Q" Number of atoms: 914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 914 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "R" Number of atoms: 492 Number of conformers: 1 Conformer: "" Number of residues, atoms: 60, 492 Classifications: {'peptide': 60} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 57} Chain: "S" Number of atoms: 734 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 734 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 85} Chain: "T" Number of atoms: 700 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 700 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 4, 'TRANS': 78} Chain: "U" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 857 Classifications: {'peptide': 104} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 99} Chain: "V" Number of atoms: 597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 597 Classifications: {'peptide': 73} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 70} Chain: "W" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 647 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 3, 'TRANS': 76} Chain: "X" Number of atoms: 763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 763 Classifications: {'peptide': 99} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 97} Chain: "Y" Number of atoms: 208 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 208 Classifications: {'peptide': 24} Link IDs: {'PTRANS': 1, 'TRANS': 22} Chain: "Z" Number of atoms: 1742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1742 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 214} Chain: "a" Number of atoms: 2124 Number of conformers: 1 Conformer: "" Number of residues, atoms: 272, 2124 Classifications: {'peptide': 272} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 21, 'TRANS': 250} Chain: "b" Number of atoms: 1578 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1578 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 189} Chain: "c" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1625 Classifications: {'peptide': 208} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 196} Chain: "d" Number of atoms: 1482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1482 Classifications: {'peptide': 182} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 172} Chain: "e" Number of atoms: 1328 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1328 Classifications: {'peptide': 174} Link IDs: {'PTRANS': 16, 'TRANS': 157} Chain: "f" Number of atoms: 1113 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1113 Classifications: {'peptide': 139} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 126} Chain: "g" Number of atoms: 932 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 932 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 115} Chain: "h" Number of atoms: 1106 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1106 Classifications: {'peptide': 145} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 134} Chain: "i" Number of atoms: 1080 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1080 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 129} Chain: "j" Number of atoms: 960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 960 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 113} Chain: "k" Number of atoms: 877 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 877 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 108} Chain: "l" Number of atoms: 976 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 976 Classifications: {'peptide': 117} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "m" Number of atoms: 964 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 964 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 115} Chain: "n" Number of atoms: 779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 779 Classifications: {'peptide': 101} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 95} Chain: "o" Number of atoms: 876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 876 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 3, 'TRANS': 106} Chain: "p" Number of atoms: 742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 742 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "q" Number of atoms: 844 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 844 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 102} Chain: "r" Number of atoms: 1435 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1435 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 15, 'TRANS': 164} Chain: "s" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 625 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 76} Chain: "t" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 567 Classifications: {'peptide': 67} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "u" Number of atoms: 469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 469 Classifications: {'peptide': 59} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 55} Chain: "v" Number of atoms: 581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 581 Classifications: {'peptide': 71} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 66} Chain: "w" Number of atoms: 445 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 445 Classifications: {'peptide': 57} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 47} Chain: "x" Number of atoms: 426 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 426 Classifications: {'peptide': 49} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 46} Chain: "y" Number of atoms: 430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 430 Classifications: {'peptide': 49} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 45} Chain: "z" Number of atoms: 515 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 515 Classifications: {'peptide': 64} Link IDs: {'PTRANS': 3, 'TRANS': 60} Chain: "B" Number of atoms: 4660 Number of conformers: 1 Conformer: "" Number of residues, atoms: 592, 4660 Unusual residues: {'GCP': 1} Classifications: {'peptide': 591, 'undetermined': 1} Link IDs: {'PTRANS': 33, 'TRANS': 557, None: 1} Not linked: pdbres="ALA B 599 " pdbres="GCP B 701 " Chain breaks: 1 Time building chain proxies: 58.42, per 1000 atoms: 0.38 Number of scatterers: 153046 At special positions: 0 Unit cell: (261.12, 281.6, 236.8, 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 137 16.00 P 4682 15.00 O 41564 8.00 N 28773 7.00 C 77890 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=17, symmetry=0 Simple disulfide: pdb=" SG CYS 1 11 " - pdb=" SG CYS 1 14 " distance=2.00 Simple disulfide: pdb=" SG CYS 1 11 " - pdb=" SG CYS 1 27 " distance=2.03 Simple disulfide: pdb=" SG CYS 1 14 " - pdb=" SG CYS 1 27 " distance=2.04 Simple disulfide: pdb=" SG CYS H 9 " - pdb=" SG CYS H 12 " distance=2.06 Simple disulfide: pdb=" SG CYS H 9 " - pdb=" SG CYS H 26 " distance=2.03 Simple disulfide: pdb=" SG CYS H 9 " - pdb=" SG CYS H 31 " distance=2.01 Simple disulfide: pdb=" SG CYS H 12 " - pdb=" SG CYS H 26 " distance=2.05 Simple disulfide: pdb=" SG CYS H 12 " - pdb=" SG CYS H 31 " distance=2.03 Simple disulfide: pdb=" SG CYS H 26 " - pdb=" SG CYS H 31 " distance=2.00 Simple disulfide: pdb=" SG CYS R 24 " - pdb=" SG CYS R 40 " distance=2.02 Simple disulfide: pdb=" SG CYS R 24 " - pdb=" SG CYS R 43 " distance=2.04 Simple disulfide: pdb=" SG CYS R 27 " - pdb=" SG CYS R 40 " distance=2.02 Simple disulfide: pdb=" SG CYS R 27 " - pdb=" SG CYS R 43 " distance=2.04 Simple disulfide: pdb=" SG CYS R 40 " - pdb=" SG CYS R 43 " distance=2.04 Simple disulfide: pdb=" SG CYS q 76 " - pdb=" SG CYS q 99 " distance=2.05 Simple disulfide: pdb=" SG CYS w 33 " - pdb=" SG CYS w 49 " distance=2.02 Simple disulfide: pdb=" SG CYS w 36 " - pdb=" SG CYS w 49 " distance=2.05 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 Atom "ATOM 33082 O4' C A1320 .*. O " rejected from bonding due to valence issues. Atom "ATOM 57430 O5' A D 887 .*. O " rejected from bonding due to valence issues. Atom "ATOM 33082 O4' C A1320 .*. O " rejected from bonding due to valence issues. Atom "ATOM 60780 O5' G D1044 .*. O " rejected from bonding due to valence issues. Atom "ATOM 33082 O4' C A1320 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=3, symmetry=0 Number of additional bonds: simple=3, symmetry=0 Coordination: Other bonds: Time building additional restraints: 76.02 Conformation dependent library (CDL) restraints added in 7.3 seconds 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 12150 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 196 helices and 69 sheets defined 36.1% alpha, 15.3% beta 1232 base pairs and 1523 stacking pairs defined. Time for finding SS restraints: 73.94 Creating SS restraints... Processing helix chain '2' and resid 10 through 22 removed outlier: 3.794A pdb=" N GLU 2 15 " --> pdb=" O ALA 2 11 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASN 2 16 " --> pdb=" O THR 2 12 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LEU 2 17 " --> pdb=" O LEU 2 13 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N GLU 2 18 " --> pdb=" O LYS 2 14 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ALA 2 20 " --> pdb=" O ASN 2 16 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLN 2 21 " --> pdb=" O LEU 2 17 " (cutoff:3.500A) removed outlier: 5.177A pdb=" N GLY 2 22 " --> pdb=" O GLU 2 18 " (cutoff:3.500A) Processing helix chain '2' and resid 33 through 48 removed outlier: 4.639A pdb=" N LEU 2 40 " --> pdb=" O GLU 2 36 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N GLN 2 42 " --> pdb=" O HIS 2 38 " (cutoff:3.500A) removed outlier: 5.755A pdb=" N ALA 2 43 " --> pdb=" O ALA 2 39 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N LEU 2 44 " --> pdb=" O LEU 2 40 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N LYS 2 45 " --> pdb=" O ARG 2 41 " (cutoff:3.500A) Processing helix chain '2' and resid 60 through 70 removed outlier: 4.252A pdb=" N LYS 2 64 " --> pdb=" O ARG 2 60 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N GLU 2 65 " --> pdb=" O LEU 2 61 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N GLY 2 67 " --> pdb=" O LEU 2 63 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LEU 2 68 " --> pdb=" O LYS 2 64 " (cutoff:3.500A) Proline residue: 2 69 - end of helix Processing helix chain '2' and resid 74 through 79 removed outlier: 4.701A pdb=" N SER 2 78 " --> pdb=" O LEU 2 74 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ALA 2 79 " --> pdb=" O GLN 2 75 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 74 through 79' Processing helix chain '2' and resid 86 through 91 removed outlier: 4.978A pdb=" N ALA 2 90 " --> pdb=" O PRO 2 86 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N LYS 2 91 " --> pdb=" O VAL 2 87 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 86 through 91' Processing helix chain '2' and resid 93 through 105 removed outlier: 4.499A pdb=" N ALA 2 97 " --> pdb=" O LEU 2 93 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LYS 2 98 " --> pdb=" O VAL 2 94 " (cutoff:3.500A) Proline residue: 2 101 - end of helix Proline residue: 2 105 - end of helix Processing helix chain '2' and resid 124 through 132 Proline residue: 2 129 - end of helix removed outlier: 4.536A pdb=" N ASP 2 132 " --> pdb=" O LEU 2 128 " (cutoff:3.500A) Processing helix chain '3' and resid 26 through 31 removed outlier: 6.221A pdb=" N HIS 3 30 " --> pdb=" O ALA 3 26 " (cutoff:3.500A) Processing helix chain '3' and resid 37 through 49 removed outlier: 5.969A pdb=" N ASN 3 47 " --> pdb=" O ALA 3 43 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N MET 3 48 " --> pdb=" O ALA 3 44 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N GLY 3 49 " --> pdb=" O THR 3 45 " (cutoff:3.500A) Processing helix chain '3' and resid 74 through 80 removed outlier: 3.515A pdb=" N LYS 3 80 " --> pdb=" O TYR 3 76 " (cutoff:3.500A) Processing helix chain '3' and resid 100 through 111 removed outlier: 4.160A pdb=" N VAL 3 104 " --> pdb=" O THR 3 100 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N ALA 3 108 " --> pdb=" O VAL 3 104 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N LYS 3 109 " --> pdb=" O LEU 3 105 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N GLN 3 110 " --> pdb=" O GLU 3 106 " (cutoff:3.500A) Processing helix chain '3' and resid 125 through 134 removed outlier: 5.717A pdb=" N GLY 3 129 " --> pdb=" O ARG 3 125 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N ARG 3 132 " --> pdb=" O ALA 3 128 " (cutoff:3.500A) Processing helix chain '3' and resid 19 through 24 removed outlier: 4.103A pdb=" N GLY 3 24 " --> pdb=" O PRO 3 19 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 19 through 24' Processing helix chain 'F' and resid 45 through 65 Processing helix chain 'F' and resid 77 through 89 removed outlier: 4.871A pdb=" N VAL F 81 " --> pdb=" O ALA F 77 " (cutoff:3.500A) Processing helix chain 'F' and resid 100 through 105 removed outlier: 3.562A pdb=" N ASN F 104 " --> pdb=" O GLY F 100 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE F 105 " --> pdb=" O MET F 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 100 through 105' Processing helix chain 'F' and resid 106 through 122 removed outlier: 4.629A pdb=" N PHE F 122 " --> pdb=" O LEU F 118 " (cutoff:3.500A) Processing helix chain 'F' and resid 131 through 153 removed outlier: 3.910A pdb=" N GLN F 135 " --> pdb=" O PRO F 131 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N SER F 150 " --> pdb=" O GLN F 146 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N GLY F 151 " --> pdb=" O LYS F 147 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N PHE F 152 " --> pdb=" O TYR F 148 " (cutoff:3.500A) Processing helix chain 'F' and resid 166 through 171 Processing helix chain 'F' and resid 172 through 181 Processing helix chain 'F' and resid 193 through 198 removed outlier: 4.102A pdb=" N VAL F 197 " --> pdb=" O ASP F 193 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ASP F 198 " --> pdb=" O PRO F 194 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 193 through 198' Processing helix chain 'F' and resid 207 through 227 removed outlier: 3.588A pdb=" N ILE F 211 " --> pdb=" O ALA F 207 " (cutoff:3.500A) Processing helix chain 'F' and resid 235 through 240 removed outlier: 5.092A pdb=" N VAL F 239 " --> pdb=" O SER F 235 " (cutoff:3.500A) Processing helix chain 'G' and resid 6 through 12 removed outlier: 3.938A pdb=" N ARG G 11 " --> pdb=" O PRO G 7 " (cutoff:3.500A) Processing helix chain 'G' and resid 28 through 48 removed outlier: 3.778A pdb=" N LEU G 32 " --> pdb=" O GLN G 28 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N TYR G 48 " --> pdb=" O GLU G 44 " (cutoff:3.500A) Processing helix chain 'G' and resid 72 through 78 removed outlier: 3.507A pdb=" N VAL G 76 " --> pdb=" O LYS G 72 " (cutoff:3.500A) Processing helix chain 'G' and resid 81 through 95 removed outlier: 4.044A pdb=" N ALA G 92 " --> pdb=" O ARG G 88 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS G 93 " --> pdb=" O GLU G 89 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU G 94 " --> pdb=" O GLU G 90 " (cutoff:3.500A) Processing helix chain 'G' and resid 108 through 113 removed outlier: 3.673A pdb=" N SER G 112 " --> pdb=" O ASN G 108 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N ALA G 113 " --> pdb=" O PRO G 109 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 108 through 113' Processing helix chain 'G' and resid 114 through 127 removed outlier: 3.779A pdb=" N ARG G 127 " --> pdb=" O GLN G 123 " (cutoff:3.500A) Processing helix chain 'G' and resid 129 through 145 removed outlier: 3.991A pdb=" N ALA G 133 " --> pdb=" O ALA G 129 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N SER G 144 " --> pdb=" O ARG G 140 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLY G 145 " --> pdb=" O VAL G 141 " (cutoff:3.500A) Processing helix chain 'H' and resid 8 through 16 removed outlier: 3.897A pdb=" N CYS H 12 " --> pdb=" O VAL H 8 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N GLY H 16 " --> pdb=" O CYS H 12 " (cutoff:3.500A) Processing helix chain 'H' and resid 23 through 29 removed outlier: 5.438A pdb=" N TYR H 27 " --> pdb=" O GLY H 23 " (cutoff:3.500A) Proline residue: H 29 - end of helix Processing helix chain 'H' and resid 52 through 69 removed outlier: 3.888A pdb=" N TYR H 68 " --> pdb=" O LEU H 64 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 85 removed outlier: 3.864A pdb=" N LYS H 85 " --> pdb=" O GLU H 81 " (cutoff:3.500A) Processing helix chain 'H' and resid 88 through 100 removed outlier: 4.565A pdb=" N VAL H 92 " --> pdb=" O VAL H 88 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ARG H 100 " --> pdb=" O LEU H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 109 removed outlier: 4.192A pdb=" N GLY H 109 " --> pdb=" O VAL H 105 " (cutoff:3.500A) Processing helix chain 'H' and resid 113 through 124 Processing helix chain 'H' and resid 149 through 154 removed outlier: 3.596A pdb=" N ARG H 153 " --> pdb=" O ALA H 149 " (cutoff:3.500A) removed outlier: 5.671A pdb=" N ASN H 154 " --> pdb=" O GLU H 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 149 through 154' Processing helix chain 'H' and resid 155 through 166 removed outlier: 3.669A pdb=" N LYS H 166 " --> pdb=" O LEU H 162 " (cutoff:3.500A) Processing helix chain 'H' and resid 190 through 195 removed outlier: 5.953A pdb=" N LEU H 194 " --> pdb=" O ASP H 190 " (cutoff:3.500A) removed outlier: 5.442A pdb=" N ALA H 195 " --> pdb=" O ARG H 191 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 190 through 195' Processing helix chain 'H' and resid 199 through 208 removed outlier: 6.418A pdb=" N VAL H 203 " --> pdb=" O ASN H 199 " (cutoff:3.500A) Processing helix chain 'I' and resid 50 through 66 removed outlier: 4.145A pdb=" N MET I 66 " --> pdb=" O ALA I 62 " (cutoff:3.500A) Processing helix chain 'I' and resid 103 through 114 Processing helix chain 'I' and resid 127 through 142 removed outlier: 4.826A pdb=" N LEU I 142 " --> pdb=" O ALA I 138 " (cutoff:3.500A) Processing helix chain 'I' and resid 144 through 154 removed outlier: 4.984A pdb=" N GLY I 154 " --> pdb=" O ARG I 150 " (cutoff:3.500A) Processing helix chain 'J' and resid 15 through 34 removed outlier: 3.648A pdb=" N GLY J 34 " --> pdb=" O LEU J 30 " (cutoff:3.500A) Processing helix chain 'J' and resid 70 through 82 removed outlier: 4.457A pdb=" N ASP J 74 " --> pdb=" O ASP J 70 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ILE J 81 " --> pdb=" O ARG J 77 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N ARG J 82 " --> pdb=" O GLU J 78 " (cutoff:3.500A) Processing helix chain 'K' and resid 20 through 32 removed outlier: 3.964A pdb=" N THR K 24 " --> pdb=" O ASP K 20 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N ARG K 32 " --> pdb=" O ASN K 28 " (cutoff:3.500A) Processing helix chain 'K' and resid 35 through 54 Processing helix chain 'K' and resid 57 through 70 removed outlier: 3.552A pdb=" N VAL K 61 " --> pdb=" O GLU K 57 " (cutoff:3.500A) Processing helix chain 'K' and resid 92 through 112 removed outlier: 3.785A pdb=" N ARG K 111 " --> pdb=" O ALA K 107 " (cutoff:3.500A) Proline residue: K 112 - end of helix Processing helix chain 'K' and resid 115 through 130 removed outlier: 3.587A pdb=" N ARG K 119 " --> pdb=" O ARG K 115 " (cutoff:3.500A) Processing helix chain 'K' and resid 132 through 153 removed outlier: 3.662A pdb=" N LYS K 136 " --> pdb=" O GLY K 132 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLU K 146 " --> pdb=" O GLU K 142 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ALA K 147 " --> pdb=" O ARG K 143 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASN K 148 " --> pdb=" O MET K 144 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ARG K 149 " --> pdb=" O ALA K 145 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N ALA K 150 " --> pdb=" O GLU K 146 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N TYR K 151 " --> pdb=" O ALA K 147 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ALA K 152 " --> pdb=" O ASN K 148 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N HIS K 153 " --> pdb=" O ARG K 149 " (cutoff:3.500A) Processing helix chain 'L' and resid 4 through 20 removed outlier: 3.548A pdb=" N ASP L 8 " --> pdb=" O ASP L 4 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N VAL L 19 " --> pdb=" O ASN L 15 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR L 20 " --> pdb=" O ALA L 16 " (cutoff:3.500A) Processing helix chain 'L' and resid 29 through 43 removed outlier: 4.016A pdb=" N GLY L 43 " --> pdb=" O LEU L 39 " (cutoff:3.500A) Processing helix chain 'L' and resid 121 through 128 Processing helix chain 'M' and resid 32 through 38 removed outlier: 4.321A pdb=" N TYR M 36 " --> pdb=" O ASP M 32 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N PHE M 37 " --> pdb=" O PHE M 33 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLN M 38 " --> pdb=" O ASN M 34 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 32 through 38' Processing helix chain 'M' and resid 41 through 54 removed outlier: 4.415A pdb=" N ALA M 45 " --> pdb=" O VAL M 41 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALA M 46 " --> pdb=" O ARG M 42 " (cutoff:3.500A) removed outlier: 5.382A pdb=" N LEU M 47 " --> pdb=" O ALA M 43 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N GLU M 48 " --> pdb=" O VAL M 44 " (cutoff:3.500A) Proline residue: M 49 - end of helix Processing helix chain 'M' and resid 70 through 90 Proline residue: M 90 - end of helix Processing helix chain 'M' and resid 92 through 99 Proline residue: M 98 - end of helix Processing helix chain 'N' and resid 12 through 31 removed outlier: 3.781A pdb=" N LEU N 16 " --> pdb=" O ASP N 12 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA N 27 " --> pdb=" O ILE N 23 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N SER N 30 " --> pdb=" O ALA N 26 " (cutoff:3.500A) Processing helix chain 'N' and resid 78 through 86 removed outlier: 3.797A pdb=" N ILE N 82 " --> pdb=" O ASN N 78 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N MET N 86 " --> pdb=" O ILE N 82 " (cutoff:3.500A) Processing helix chain 'O' and resid 44 through 49 removed outlier: 3.611A pdb=" N ILE O 48 " --> pdb=" O SER O 44 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N GLY O 49 " --> pdb=" O GLY O 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 44 through 49' Processing helix chain 'O' and resid 57 through 76 removed outlier: 3.997A pdb=" N TYR O 75 " --> pdb=" O LYS O 71 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N GLY O 76 " --> pdb=" O ALA O 72 " (cutoff:3.500A) Processing helix chain 'O' and resid 90 through 101 Processing helix chain 'O' and resid 122 through 129 removed outlier: 3.547A pdb=" N LYS O 127 " --> pdb=" O LYS O 123 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N ALA O 128 " --> pdb=" O LYS O 124 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N SER O 129 " --> pdb=" O PHE O 125 " (cutoff:3.500A) Processing helix chain 'P' and resid 6 through 13 removed outlier: 3.692A pdb=" N LEU P 10 " --> pdb=" O THR P 6 " (cutoff:3.500A) Processing helix chain 'P' and resid 116 through 121 removed outlier: 4.769A pdb=" N TYR P 120 " --> pdb=" O SER P 116 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLY P 121 " --> pdb=" O ARG P 117 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 116 through 121' Processing helix chain 'Q' and resid 14 through 21 removed outlier: 4.224A pdb=" N TYR Q 21 " --> pdb=" O VAL Q 17 " (cutoff:3.500A) Processing helix chain 'Q' and resid 26 through 38 removed outlier: 6.602A pdb=" N LYS Q 31 " --> pdb=" O LYS Q 27 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N GLU Q 32 " --> pdb=" O ALA Q 28 " (cutoff:3.500A) Processing helix chain 'Q' and resid 49 through 60 removed outlier: 4.376A pdb=" N ARG Q 55 " --> pdb=" O ALA Q 51 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N VAL Q 60 " --> pdb=" O LEU Q 56 " (cutoff:3.500A) Processing helix chain 'Q' and resid 73 through 82 removed outlier: 3.952A pdb=" N ASN Q 77 " --> pdb=" O GLU Q 73 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ILE Q 78 " --> pdb=" O VAL Q 74 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LYS Q 79 " --> pdb=" O ALA Q 75 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ARG Q 80 " --> pdb=" O ALA Q 76 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N LEU Q 81 " --> pdb=" O ASN Q 77 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N MET Q 82 " --> pdb=" O ILE Q 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 73 through 82' Processing helix chain 'Q' and resid 86 through 93 removed outlier: 3.995A pdb=" N ARG Q 91 " --> pdb=" O TYR Q 87 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N HIS Q 92 " --> pdb=" O ARG Q 88 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N ARG Q 93 " --> pdb=" O GLY Q 89 " (cutoff:3.500A) Processing helix chain 'Q' and resid 107 through 112 removed outlier: 4.756A pdb=" N GLY Q 112 " --> pdb=" O ALA Q 107 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 107 through 112' Processing helix chain 'R' and resid 3 through 12 removed outlier: 4.408A pdb=" N ILE R 7 " --> pdb=" O ARG R 3 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N GLU R 8 " --> pdb=" O LYS R 4 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N LYS R 9 " --> pdb=" O ALA R 5 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N ALA R 10 " --> pdb=" O LEU R 6 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N LYS R 11 " --> pdb=" O ILE R 7 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N ARG R 12 " --> pdb=" O GLU R 8 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 3 through 12' Processing helix chain 'R' and resid 40 through 51 removed outlier: 3.832A pdb=" N LEU R 44 " --> pdb=" O CYS R 40 " (cutoff:3.500A) Processing helix chain 'R' and resid 16 through 21 removed outlier: 3.856A pdb=" N ALA R 20 " --> pdb=" O LYS R 17 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N TYR R 21 " --> pdb=" O VAL R 18 " (cutoff:3.500A) Processing helix chain 'S' and resid 4 through 16 Processing helix chain 'S' and resid 24 through 47 removed outlier: 4.112A pdb=" N VAL S 45 " --> pdb=" O GLU S 41 " (cutoff:3.500A) Processing helix chain 'S' and resid 49 through 74 Processing helix chain 'S' and resid 75 through 86 Processing helix chain 'T' and resid 52 through 63 removed outlier: 3.645A pdb=" N ALA T 56 " --> pdb=" O ASP T 52 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER T 61 " --> pdb=" O ARG T 57 " (cutoff:3.500A) Processing helix chain 'T' and resid 67 through 78 Processing helix chain 'U' and resid 82 through 99 removed outlier: 4.155A pdb=" N GLN U 96 " --> pdb=" O ARG U 92 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N SER U 97 " --> pdb=" O GLN U 93 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N LEU U 98 " --> pdb=" O ASN U 94 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N SER U 99 " --> pdb=" O TYR U 95 " (cutoff:3.500A) Processing helix chain 'V' and resid 21 through 27 removed outlier: 3.654A pdb=" N THR V 25 " --> pdb=" O LYS V 21 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU V 26 " --> pdb=" O VAL V 22 " (cutoff:3.500A) removed outlier: 4.914A pdb=" N GLY V 27 " --> pdb=" O LYS V 23 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 21 through 27' Processing helix chain 'V' and resid 36 through 45 removed outlier: 4.408A pdb=" N ARG V 42 " --> pdb=" O GLU V 38 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N PHE V 43 " --> pdb=" O VAL V 39 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU V 44 " --> pdb=" O LEU V 40 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N SER V 45 " --> pdb=" O LYS V 41 " (cutoff:3.500A) Processing helix chain 'V' and resid 52 through 57 removed outlier: 4.160A pdb=" N THR V 56 " --> pdb=" O PRO V 52 " (cutoff:3.500A) Processing helix chain 'V' and resid 59 through 77 Processing helix chain 'W' and resid 13 through 20 removed outlier: 4.325A pdb=" N GLU W 17 " --> pdb=" O ASP W 13 " (cutoff:3.500A) removed outlier: 5.264A pdb=" N LYS W 18 " --> pdb=" O HIS W 14 " (cutoff:3.500A) Processing helix chain 'W' and resid 63 through 68 removed outlier: 4.548A pdb=" N VAL W 67 " --> pdb=" O THR W 63 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N GLY W 68 " --> pdb=" O GLU W 64 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 63 through 68' Processing helix chain 'X' and resid 10 through 47 removed outlier: 5.107A pdb=" N LYS X 14 " --> pdb=" O LEU X 10 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N ARG X 15 " --> pdb=" O SER X 11 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N HIS X 16 " --> pdb=" O ALA X 12 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG X 17 " --> pdb=" O LEU X 13 " (cutoff:3.500A) Processing helix chain 'X' and resid 48 through 70 removed outlier: 4.055A pdb=" N GLY X 69 " --> pdb=" O LYS X 65 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N SER X 70 " --> pdb=" O ALA X 66 " (cutoff:3.500A) Processing helix chain 'X' and resid 75 through 96 removed outlier: 3.905A pdb=" N LEU X 92 " --> pdb=" O VAL X 88 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLU X 93 " --> pdb=" O ARG X 89 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N ALA X 94 " --> pdb=" O GLN X 90 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N ALA X 95 " --> pdb=" O LEU X 91 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLY X 96 " --> pdb=" O LEU X 92 " (cutoff:3.500A) Processing helix chain 'Y' and resid 8 through 16 removed outlier: 4.419A pdb=" N LYS Y 12 " --> pdb=" O THR Y 8 " (cutoff:3.500A) Processing helix chain 'Z' and resid 6 through 13 removed outlier: 3.592A pdb=" N LEU Z 10 " --> pdb=" O ARG Z 6 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N LYS Z 13 " --> pdb=" O ALA Z 9 " (cutoff:3.500A) Processing helix chain 'Z' and resid 22 through 33 removed outlier: 5.741A pdb=" N ALA Z 33 " --> pdb=" O VAL Z 29 " (cutoff:3.500A) Processing helix chain 'Z' and resid 80 through 90 Processing helix chain 'Z' and resid 96 through 106 Processing helix chain 'Z' and resid 116 through 126 removed outlier: 3.734A pdb=" N MET Z 120 " --> pdb=" O THR Z 116 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N GLY Z 121 " --> pdb=" O PRO Z 117 " (cutoff:3.500A) removed outlier: 5.882A pdb=" N ALA Z 122 " --> pdb=" O ASP Z 118 " (cutoff:3.500A) Processing helix chain 'Z' and resid 127 through 132 Processing helix chain 'Z' and resid 148 through 158 removed outlier: 3.991A pdb=" N ILE Z 152 " --> pdb=" O ASN Z 148 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ARG Z 154 " --> pdb=" O GLY Z 150 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLU Z 155 " --> pdb=" O GLU Z 151 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE Z 156 " --> pdb=" O ILE Z 152 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N LYS Z 157 " --> pdb=" O ILE Z 153 " (cutoff:3.500A) Processing helix chain 'Z' and resid 181 through 200 removed outlier: 3.569A pdb=" N LEU Z 185 " --> pdb=" O PRO Z 181 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASP Z 187 " --> pdb=" O GLU Z 183 " (cutoff:3.500A) Processing helix chain 'a' and resid 68 through 73 removed outlier: 5.460A pdb=" N LYS a 72 " --> pdb=" O LYS a 68 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N VAL a 73 " --> pdb=" O ARG a 69 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 68 through 73' Processing helix chain 'a' and resid 132 through 137 removed outlier: 3.671A pdb=" N ILE a 136 " --> pdb=" O PRO a 132 " (cutoff:3.500A) Proline residue: a 137 - end of helix No H-bonds generated for 'chain 'a' and resid 132 through 137' Processing helix chain 'a' and resid 208 through 217 Processing helix chain 'a' and resid 262 through 267 removed outlier: 4.293A pdb=" N SER a 266 " --> pdb=" O ARG a 262 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N SER a 267 " --> pdb=" O ARG a 263 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 262 through 267' Processing helix chain 'b' and resid 59 through 68 Processing helix chain 'b' and resid 91 through 96 removed outlier: 6.224A pdb=" N ILE b 95 " --> pdb=" O VAL b 91 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N PHE b 96 " --> pdb=" O THR b 92 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 91 through 96' Processing helix chain 'b' and resid 115 through 121 removed outlier: 3.718A pdb=" N TRP b 120 " --> pdb=" O VAL b 116 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N ASN b 121 " --> pdb=" O MET b 117 " (cutoff:3.500A) Processing helix chain 'c' and resid 23 through 30 removed outlier: 4.401A pdb=" N GLU c 27 " --> pdb=" O ASP c 23 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ILE c 28 " --> pdb=" O LEU c 24 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ASN c 29 " --> pdb=" O PRO c 25 " (cutoff:3.500A) Proline residue: c 30 - end of helix No H-bonds generated for 'chain 'c' and resid 23 through 30' Processing helix chain 'c' and resid 31 through 46 removed outlier: 4.598A pdb=" N ARG c 45 " --> pdb=" O LEU c 41 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ARG c 46 " --> pdb=" O ALA c 42 " (cutoff:3.500A) Processing helix chain 'c' and resid 52 through 59 removed outlier: 4.916A pdb=" N GLU c 56 " --> pdb=" O LYS c 52 " (cutoff:3.500A) removed outlier: 4.956A pdb=" N VAL c 57 " --> pdb=" O THR c 53 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N ALA c 58 " --> pdb=" O ARG c 54 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N TYR c 59 " --> pdb=" O GLY c 55 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 52 through 59' Processing helix chain 'c' and resid 102 through 121 Processing helix chain 'c' and resid 135 through 147 removed outlier: 3.762A pdb=" N PHE c 139 " --> pdb=" O LYS c 135 " (cutoff:3.500A) Processing helix chain 'c' and resid 160 through 168 removed outlier: 4.154A pdb=" N ARG c 164 " --> pdb=" O ASN c 160 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N ARG c 168 " --> pdb=" O ARG c 164 " (cutoff:3.500A) Processing helix chain 'c' and resid 182 through 190 removed outlier: 3.787A pdb=" N ILE c 186 " --> pdb=" O ASN c 182 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR c 189 " --> pdb=" O ASP c 185 " (cutoff:3.500A) removed outlier: 5.882A pdb=" N GLU c 190 " --> pdb=" O ILE c 186 " (cutoff:3.500A) Processing helix chain 'c' and resid 196 through 210 removed outlier: 4.175A pdb=" N GLU c 200 " --> pdb=" O LEU c 196 " (cutoff:3.500A) Processing helix chain 'd' and resid 1 through 23 Proline residue: d 17 - end of helix Processing helix chain 'd' and resid 51 through 64 Processing helix chain 'd' and resid 96 through 107 removed outlier: 3.621A pdb=" N TRP d 100 " --> pdb=" O ARG d 96 " (cutoff:3.500A) Processing helix chain 'd' and resid 165 through 177 removed outlier: 4.621A pdb=" N ALA d 169 " --> pdb=" O THR d 165 " (cutoff:3.500A) Processing helix chain 'e' and resid 58 through 82 removed outlier: 3.873A pdb=" N GLU e 81 " --> pdb=" O LYS e 77 " (cutoff:3.500A) Processing helix chain 'e' and resid 137 through 151 removed outlier: 4.077A pdb=" N ILE e 151 " --> pdb=" O ASN e 147 " (cutoff:3.500A) Processing helix chain 'f' and resid 22 through 35 Processing helix chain 'f' and resid 86 through 94 removed outlier: 3.836A pdb=" N MET f 90 " --> pdb=" O PRO f 86 " (cutoff:3.500A) Processing helix chain 'f' and resid 95 through 108 removed outlier: 3.844A pdb=" N LEU f 107 " --> pdb=" O VAL f 103 " (cutoff:3.500A) Proline residue: f 108 - end of helix Processing helix chain 'f' and resid 110 through 120 removed outlier: 3.759A pdb=" N ARG f 119 " --> pdb=" O ARG f 115 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N LEU f 120 " --> pdb=" O LEU f 116 " (cutoff:3.500A) Processing helix chain 'f' and resid 127 through 134 removed outlier: 4.257A pdb=" N GLN f 131 " --> pdb=" O ASP f 127 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ARG f 134 " --> pdb=" O HIS f 130 " (cutoff:3.500A) Processing helix chain 'g' and resid 103 through 109 removed outlier: 5.901A pdb=" N ARG g 107 " --> pdb=" O ALA g 103 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N LYS g 109 " --> pdb=" O GLU g 105 " (cutoff:3.500A) Processing helix chain 'g' and resid 111 through 118 removed outlier: 3.982A pdb=" N VAL g 115 " --> pdb=" O PHE g 111 " (cutoff:3.500A) Processing helix chain 'h' and resid 40 through 45 removed outlier: 5.667A pdb=" N GLY h 44 " --> pdb=" O SER h 40 " (cutoff:3.500A) removed outlier: 5.074A pdb=" N LEU h 45 " --> pdb=" O ARG h 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 40 through 45' Processing helix chain 'h' and resid 46 through 56 removed outlier: 5.825A pdb=" N ARG h 50 " --> pdb=" O LYS h 46 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N PHE h 51 " --> pdb=" O ASP h 47 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ARG h 55 " --> pdb=" O PHE h 51 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N SER h 56 " --> pdb=" O GLU h 52 " (cutoff:3.500A) Processing helix chain 'h' and resid 77 through 84 removed outlier: 4.363A pdb=" N GLN h 81 " --> pdb=" O ARG h 77 " (cutoff:3.500A) Processing helix chain 'h' and resid 92 through 97 Proline residue: h 97 - end of helix Processing helix chain 'h' and resid 99 through 104 Processing helix chain 'h' and resid 131 through 142 Processing helix chain 'i' and resid 43 through 59 removed outlier: 3.515A pdb=" N ILE i 47 " --> pdb=" O THR i 43 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ARG i 59 " --> pdb=" O VAL i 55 " (cutoff:3.500A) Processing helix chain 'i' and resid 110 through 126 removed outlier: 3.915A pdb=" N ALA i 114 " --> pdb=" O THR i 110 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N MET i 115 " --> pdb=" O GLU i 111 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N LEU i 125 " --> pdb=" O ALA i 121 " (cutoff:3.500A) Proline residue: i 126 - end of helix Processing helix chain 'j' and resid 14 through 32 Processing helix chain 'j' and resid 38 through 58 Processing helix chain 'j' and resid 59 through 70 Processing helix chain 'j' and resid 72 through 88 removed outlier: 5.036A pdb=" N ALA j 84 " --> pdb=" O PHE j 80 " (cutoff:3.500A) Proline residue: j 85 - end of helix Processing helix chain 'k' and resid 4 through 21 removed outlier: 4.904A pdb=" N THR k 21 " --> pdb=" O ARG k 17 " (cutoff:3.500A) Processing helix chain 'k' and resid 62 through 80 removed outlier: 5.016A pdb=" N ALA k 66 " --> pdb=" O LYS k 62 " (cutoff:3.500A) Processing helix chain 'k' and resid 96 through 111 removed outlier: 3.707A pdb=" N GLU k 111 " --> pdb=" O GLU k 107 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 15 Processing helix chain 'l' and resid 102 through 108 removed outlier: 4.347A pdb=" N SER l 106 " --> pdb=" O ILE l 102 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ASP l 107 " --> pdb=" O ARG l 103 " (cutoff:3.500A) Processing helix chain 'l' and resid 110 through 117 Processing helix chain 'l' and resid 16 through 21 removed outlier: 5.660A pdb=" N LEU l 19 " --> pdb=" O ARG l 16 " (cutoff:3.500A) Proline residue: l 20 - end of helix No H-bonds generated for 'chain 'l' and resid 16 through 21' Processing helix chain 'm' and resid 6 through 22 removed outlier: 4.923A pdb=" N ARG m 10 " --> pdb=" O THR m 6 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N LYS m 22 " --> pdb=" O LEU m 18 " (cutoff:3.500A) Processing helix chain 'm' and resid 26 through 31 removed outlier: 6.479A pdb=" N LYS m 30 " --> pdb=" O GLY m 26 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N SER m 31 " --> pdb=" O LEU m 27 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 26 through 31' Processing helix chain 'm' and resid 39 through 73 removed outlier: 5.295A pdb=" N LYS m 54 " --> pdb=" O ARG m 50 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N ARG m 55 " --> pdb=" O LYS m 51 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLY m 73 " --> pdb=" O CYS m 69 " (cutoff:3.500A) Processing helix chain 'm' and resid 75 through 87 removed outlier: 4.459A pdb=" N ALA m 86 " --> pdb=" O GLY m 82 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N GLY m 87 " --> pdb=" O LEU m 83 " (cutoff:3.500A) Processing helix chain 'm' and resid 92 through 102 removed outlier: 3.736A pdb=" N ALA m 96 " --> pdb=" O ARG m 92 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N ASP m 97 " --> pdb=" O LYS m 93 " (cutoff:3.500A) Processing helix chain 'm' and resid 103 through 118 removed outlier: 3.514A pdb=" N GLY m 118 " --> pdb=" O LYS m 114 " (cutoff:3.500A) Processing helix chain 'n' and resid 26 through 31 removed outlier: 5.219A pdb=" N GLY n 30 " --> pdb=" O ASP n 26 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N ALA n 31 " --> pdb=" O ALA n 27 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 26 through 31' Processing helix chain 'n' and resid 50 through 58 removed outlier: 4.072A pdb=" N SER n 56 " --> pdb=" O VAL n 52 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N VAL n 57 " --> pdb=" O GLU n 53 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N VAL n 58 " --> pdb=" O GLY n 54 " (cutoff:3.500A) Processing helix chain 'o' and resid 13 through 25 removed outlier: 4.049A pdb=" N VAL o 17 " --> pdb=" O SER o 13 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG o 25 " --> pdb=" O VAL o 21 " (cutoff:3.500A) Processing helix chain 'o' and resid 28 through 39 Processing helix chain 'o' and resid 43 through 60 Processing helix chain 'p' and resid 14 through 24 removed outlier: 3.844A pdb=" N TYR p 18 " --> pdb=" O SER p 14 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ALA p 19 " --> pdb=" O GLU p 15 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLY p 20 " --> pdb=" O LYS p 16 " (cutoff:3.500A) Processing helix chain 'p' and resid 35 through 47 removed outlier: 3.903A pdb=" N ILE p 39 " --> pdb=" O THR p 35 " (cutoff:3.500A) Processing helix chain 'p' and resid 89 through 96 removed outlier: 5.423A pdb=" N GLU p 93 " --> pdb=" O ILE p 89 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ILE p 96 " --> pdb=" O LEU p 92 " (cutoff:3.500A) Processing helix chain 'r' and resid 12 through 22 removed outlier: 4.603A pdb=" N SER r 16 " --> pdb=" O GLY r 12 " (cutoff:3.500A) Processing helix chain 'r' and resid 42 through 51 removed outlier: 4.754A pdb=" N ALA r 51 " --> pdb=" O VAL r 47 " (cutoff:3.500A) Processing helix chain 'r' and resid 141 through 146 removed outlier: 4.713A pdb=" N LEU r 144 " --> pdb=" O VAL r 141 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N GLU r 145 " --> pdb=" O SER r 142 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N ILE r 146 " --> pdb=" O GLY r 143 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 141 through 146' Processing helix chain 'r' and resid 151 through 156 removed outlier: 4.033A pdb=" N ASP r 154 " --> pdb=" O HIS r 151 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU r 155 " --> pdb=" O ALA r 152 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N LYS r 156 " --> pdb=" O SER r 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 151 through 156' Processing helix chain 'r' and resid 110 through 115 Processing helix chain 't' and resid 1 through 12 removed outlier: 3.589A pdb=" N LEU t 5 " --> pdb=" O MET t 1 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N SER t 12 " --> pdb=" O ALA t 8 " (cutoff:3.500A) Processing helix chain 't' and resid 13 through 35 removed outlier: 3.604A pdb=" N ALA t 34 " --> pdb=" O LEU t 30 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N SER t 35 " --> pdb=" O ARG t 31 " (cutoff:3.500A) Processing helix chain 't' and resid 37 through 67 removed outlier: 4.701A pdb=" N GLN t 41 " --> pdb=" O GLY t 37 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N HIS t 43 " --> pdb=" O LEU t 39 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N LYS t 44 " --> pdb=" O SER t 40 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ALA t 67 " --> pdb=" O ARG t 63 " (cutoff:3.500A) Processing helix chain 'u' and resid 16 through 27 removed outlier: 3.879A pdb=" N LYS u 20 " --> pdb=" O PRO u 16 " (cutoff:3.500A) Processing helix chain 'u' and resid 40 through 51 Processing helix chain 'v' and resid 58 through 71 Processing helix chain 'w' and resid 12 through 24 removed outlier: 3.885A pdb=" N ALA w 24 " --> pdb=" O ARG w 20 " (cutoff:3.500A) Processing helix chain 'y' and resid 8 through 16 removed outlier: 3.822A pdb=" N HIS y 16 " --> pdb=" O ARG y 12 " (cutoff:3.500A) Processing helix chain 'y' and resid 17 through 25 removed outlier: 5.316A pdb=" N THR y 24 " --> pdb=" O ALA y 20 " (cutoff:3.500A) Proline residue: y 25 - end of helix Processing helix chain 'y' and resid 26 through 35 Processing helix chain 'y' and resid 42 through 48 removed outlier: 3.591A pdb=" N VAL y 46 " --> pdb=" O LEU y 42 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG y 47 " --> pdb=" O THR y 43 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N LYS y 48 " --> pdb=" O PRO y 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 42 through 48' Processing helix chain 'z' and resid 6 through 13 removed outlier: 3.735A pdb=" N LYS z 12 " --> pdb=" O LYS z 8 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N ARG z 13 " --> pdb=" O GLY z 9 " (cutoff:3.500A) Processing helix chain 'z' and resid 37 through 43 removed outlier: 4.371A pdb=" N ILE z 41 " --> pdb=" O SER z 37 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ARG z 42 " --> pdb=" O GLY z 38 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLN z 43 " --> pdb=" O LYS z 39 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 37 through 43' Processing helix chain 'z' and resid 50 through 61 removed outlier: 6.425A pdb=" N GLU z 54 " --> pdb=" O LEU z 50 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N ALA z 55 " --> pdb=" O ALA z 51 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N GLU z 56 " --> pdb=" O LYS z 52 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N ARG z 57 " --> pdb=" O PRO z 53 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ILE z 58 " --> pdb=" O GLU z 54 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N LEU z 61 " --> pdb=" O ARG z 57 " (cutoff:3.500A) Processing helix chain 'B' and resid 23 through 34 removed outlier: 4.715A pdb=" N LEU B 30 " --> pdb=" O ALA B 26 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N LEU B 32 " --> pdb=" O ARG B 28 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N THR B 33 " --> pdb=" O ILE B 29 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N HIS B 34 " --> pdb=" O LEU B 30 " (cutoff:3.500A) Processing helix chain 'B' and resid 49 through 56 removed outlier: 6.333A pdb=" N ARG B 53 " --> pdb=" O LEU B 49 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N GLU B 54 " --> pdb=" O GLU B 50 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N ARG B 55 " --> pdb=" O LEU B 51 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLY B 56 " --> pdb=" O GLU B 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 49 through 56' Processing helix chain 'B' and resid 89 through 95 removed outlier: 4.204A pdb=" N VAL B 93 " --> pdb=" O PHE B 89 " (cutoff:3.500A) Processing helix chain 'B' and resid 96 through 101 removed outlier: 5.029A pdb=" N VAL B 100 " --> pdb=" O ALA B 96 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N GLU B 101 " --> pdb=" O LEU B 97 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 96 through 101' Processing helix chain 'B' and resid 114 through 128 removed outlier: 3.976A pdb=" N TYR B 122 " --> pdb=" O LEU B 118 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N MET B 123 " --> pdb=" O ALA B 119 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLY B 128 " --> pdb=" O ALA B 124 " (cutoff:3.500A) Processing helix chain 'B' and resid 144 through 155 removed outlier: 3.677A pdb=" N GLU B 151 " --> pdb=" O GLU B 147 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N VAL B 152 " --> pdb=" O VAL B 148 " (cutoff:3.500A) Processing helix chain 'B' and resid 174 through 185 removed outlier: 5.039A pdb=" N LEU B 178 " --> pdb=" O VAL B 174 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU B 179 " --> pdb=" O GLU B 175 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N VAL B 182 " --> pdb=" O LEU B 178 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N GLN B 183 " --> pdb=" O GLU B 179 " (cutoff:3.500A) Processing helix chain 'B' and resid 350 through 364 removed outlier: 4.120A pdb=" N ALA B 354 " --> pdb=" O GLY B 350 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU B 355 " --> pdb=" O LEU B 351 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLU B 362 " --> pdb=" O GLN B 358 " (cutoff:3.500A) Processing helix chain 'B' and resid 419 through 430 removed outlier: 4.053A pdb=" N SER B 423 " --> pdb=" O GLU B 419 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLN B 426 " --> pdb=" O GLY B 422 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU B 427 " --> pdb=" O SER B 423 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N GLN B 429 " --> pdb=" O MET B 425 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N GLU B 430 " --> pdb=" O GLN B 426 " (cutoff:3.500A) Processing helix chain 'B' and resid 455 through 461 removed outlier: 5.232A pdb=" N TYR B 461 " --> pdb=" O ALA B 457 " (cutoff:3.500A) Processing helix chain 'B' and resid 462 through 472 removed outlier: 5.889A pdb=" N ARG B 466 " --> pdb=" O ASP B 462 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N SER B 469 " --> pdb=" O ASP B 465 " (cutoff:3.500A) Processing helix chain 'B' and resid 512 through 522 removed outlier: 4.847A pdb=" N ALA B 519 " --> pdb=" O THR B 515 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ASP B 522 " --> pdb=" O ARG B 518 " (cutoff:3.500A) Processing helix chain 'B' and resid 566 through 588 removed outlier: 4.169A pdb=" N LYS B 570 " --> pdb=" O ASP B 566 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LYS B 571 " --> pdb=" O VAL B 567 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU B 573 " --> pdb=" O ARG B 569 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N LEU B 574 " --> pdb=" O LYS B 570 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU B 575 " --> pdb=" O LYS B 571 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LYS B 576 " --> pdb=" O LYS B 572 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N GLN B 577 " --> pdb=" O LEU B 573 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LYS B 582 " --> pdb=" O LYS B 578 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ALA B 586 " --> pdb=" O LYS B 582 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N ILE B 587 " --> pdb=" O ARG B 583 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N GLY B 588 " --> pdb=" O LEU B 584 " (cutoff:3.500A) Processing helix chain 'B' and resid 557 through 562 removed outlier: 3.948A pdb=" N LYS B 561 " --> pdb=" O VAL B 558 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N CYS B 562 " --> pdb=" O LEU B 559 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain '1' and resid 14 through 18 removed outlier: 6.501A pdb=" N VAL 1 23 " --> pdb=" O GLN 1 36 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N GLN 1 36 " --> pdb=" O VAL 1 23 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLN 1 34 " --> pdb=" O VAL 1 25 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain '2' and resid 24 through 28 removed outlier: 3.656A pdb=" N PHE 2 24 " --> pdb=" O LEU 2 117 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN 2 115 " --> pdb=" O LEU 2 26 " (cutoff:3.500A) removed outlier: 5.417A pdb=" N ASN 2 28 " --> pdb=" O GLN 2 113 " (cutoff:3.500A) removed outlier: 7.251A pdb=" N GLN 2 113 " --> pdb=" O ASN 2 28 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'F' and resid 90 through 94 removed outlier: 3.787A pdb=" N PHE F 70 " --> pdb=" O PRO F 91 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU F 69 " --> pdb=" O ALA F 161 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N VAL F 165 " --> pdb=" O VAL F 71 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'G' and resid 19 through 22 removed outlier: 5.720A pdb=" N GLU G 19 " --> pdb=" O VAL G 55 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG G 59 " --> pdb=" O ARG G 21 " (cutoff:3.500A) removed outlier: 5.825A pdb=" N GLU G 58 " --> pdb=" O ALA G 65 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N VAL G 64 " --> pdb=" O ASN G 98 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N VAL G 66 " --> pdb=" O ALA G 100 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASN G 102 " --> pdb=" O VAL G 66 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'G' and resid 164 through 171 removed outlier: 5.725A pdb=" N ARG G 164 " --> pdb=" O GLY G 155 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N GLY G 148 " --> pdb=" O PHE G 203 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N SER G 154 " --> pdb=" O GLY G 197 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N GLY G 197 " --> pdb=" O SER G 154 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR G 191 " --> pdb=" O GLY G 194 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N LEU G 196 " --> pdb=" O ALA G 189 " (cutoff:3.500A) removed outlier: 5.290A pdb=" N ALA G 189 " --> pdb=" O LEU G 196 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'H' and resid 173 through 178 removed outlier: 7.122A pdb=" N TRP H 173 " --> pdb=" O LEU H 186 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'I' and resid 6 through 10 Processing sheet with id= 8, first strand: chain 'I' and resid 79 through 83 removed outlier: 8.104A pdb=" N ASP I 117 " --> pdb=" O ALA I 94 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'I' and resid 27 through 35 Processing sheet with id= 10, first strand: chain 'J' and resid 41 through 47 Processing sheet with id= 11, first strand: chain 'K' and resid 73 through 77 Processing sheet with id= 12, first strand: chain 'L' and resid 22 through 27 removed outlier: 7.930A pdb=" N GLU L 22 " --> pdb=" O LEU L 63 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR L 24 " --> pdb=" O VAL L 61 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N GLY L 47 " --> pdb=" O TYR L 62 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'L' and resid 82 through 85 Processing sheet with id= 14, first strand: chain 'L' and resid 93 through 96 removed outlier: 5.033A pdb=" N VAL L 93 " --> pdb=" O LEU L 133 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'L' and resid 111 through 114 removed outlier: 6.671A pdb=" N ILE L 111 " --> pdb=" O ILE L 134 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLU L 132 " --> pdb=" O SER L 113 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'M' and resid 2 through 9 removed outlier: 6.666A pdb=" N GLU M 2 " --> pdb=" O PRO M 21 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N LYS M 25 " --> pdb=" O PHE M 59 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'N' and resid 36 through 39 removed outlier: 4.538A pdb=" N VAL N 72 " --> pdb=" O ILE N 6 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N ILE N 6 " --> pdb=" O VAL N 72 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE N 74 " --> pdb=" O ILE N 4 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE N 4 " --> pdb=" O ILE N 74 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'N' and resid 42 through 50 removed outlier: 4.492A pdb=" N VAL N 49 " --> pdb=" O GLU N 61 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'O' and resid 28 through 33 removed outlier: 3.565A pdb=" N ILE O 21 " --> pdb=" O ILE O 83 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLN O 104 " --> pdb=" O GLN O 78 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N VAL O 82 " --> pdb=" O LYS O 106 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'P' and resid 32 through 35 Processing sheet with id= 21, first strand: chain 'P' and resid 39 through 44 removed outlier: 4.151A pdb=" N VAL P 39 " --> pdb=" O LYS P 57 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N LYS P 57 " --> pdb=" O VAL P 39 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ARG P 41 " --> pdb=" O VAL P 55 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N LYS P 54 " --> pdb=" O ILE P 70 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'T' and resid 4 through 10 removed outlier: 3.976A pdb=" N TYR T 39 " --> pdb=" O TYR T 17 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLY T 37 " --> pdb=" O ILE T 19 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'U' and resid 4 through 9 removed outlier: 6.306A pdb=" N LYS U 4 " --> pdb=" O GLU U 61 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'U' and resid 17 through 28 No H-bonds generated for sheet with id= 24 Processing sheet with id= 25, first strand: chain 'W' and resid 29 through 32 No H-bonds generated for sheet with id= 25 Processing sheet with id= 26, first strand: chain 'Z' and resid 74 through 77 Processing sheet with id= 27, first strand: chain 'Z' and resid 213 through 216 Processing sheet with id= 28, first strand: chain 'a' and resid 81 through 84 removed outlier: 6.412A pdb=" N LEU a 94 " --> pdb=" O ALA a 80 " (cutoff:3.500A) removed outlier: 7.386A pdb=" N ILE a 75 " --> pdb=" O VAL a 118 " (cutoff:3.500A) removed outlier: 5.838A pdb=" N VAL a 118 " --> pdb=" O ILE a 75 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ALA a 77 " --> pdb=" O GLN a 116 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N GLN a 116 " --> pdb=" O ALA a 77 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N VAL a 79 " --> pdb=" O GLY a 114 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'a' and resid 140 through 143 removed outlier: 4.650A pdb=" N THR a 140 " --> pdb=" O ILE a 165 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N VAL a 142 " --> pdb=" O ALA a 163 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N ILE a 174 " --> pdb=" O GLN a 166 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLU a 181 " --> pdb=" O LEU a 177 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'a' and resid 92 through 97 removed outlier: 4.235A pdb=" N GLU a 101 " --> pdb=" O TYR a 97 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'b' and resid 1 through 5 removed outlier: 8.025A pdb=" N MET b 1 " --> pdb=" O GLU b 200 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N GLU b 200 " --> pdb=" O MET b 1 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL b 165 " --> pdb=" O GLY b 106 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N GLU b 163 " --> pdb=" O SER b 108 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'b' and resid 9 through 15 removed outlier: 4.025A pdb=" N VAL b 9 " --> pdb=" O THR b 24 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N VAL b 23 " --> pdb=" O VAL b 184 " (cutoff:3.500A) removed outlier: 5.361A pdb=" N ASN b 180 " --> pdb=" O LEU b 27 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'b' and resid 33 through 36 Processing sheet with id= 34, first strand: chain 'c' and resid 6 through 11 Processing sheet with id= 35, first strand: chain 'c' and resid 154 through 158 Processing sheet with id= 36, first strand: chain 'd' and resid 91 through 95 removed outlier: 4.463A pdb=" N LEU d 94 " --> pdb=" O VAL d 37 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N VAL d 37 " --> pdb=" O LEU d 94 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N LYS d 36 " --> pdb=" O VAL d 160 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'e' and resid 15 through 19 Processing sheet with id= 38, first strand: chain 'e' and resid 41 through 45 removed outlier: 4.420A pdb=" N ARG e 42 " --> pdb=" O GLU e 53 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'e' and resid 94 through 98 removed outlier: 5.947A pdb=" N ARG e 97 " --> pdb=" O GLU e 104 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL e 115 " --> pdb=" O LEU e 103 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N LEU e 105 " --> pdb=" O VAL e 113 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N VAL e 113 " --> pdb=" O LEU e 105 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'e' and resid 121 through 126 removed outlier: 4.008A pdb=" N ARG e 130 " --> pdb=" O PRO e 126 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N THR e 129 " --> pdb=" O ILE e 89 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N ILE e 89 " --> pdb=" O THR e 129 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N VAL e 131 " --> pdb=" O LEU e 87 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N LEU e 87 " --> pdb=" O VAL e 131 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N TYR e 83 " --> pdb=" O GLY e 135 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'f' and resid 51 through 55 WARNING: can't find start of bonding for strands! previous: chain 'f' and resid 51 through 55 current: chain 'f' and resid 13 through 17 removed outlier: 3.683A pdb=" N LEU f 138 " --> pdb=" O TRP f 13 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N ASP f 17 " --> pdb=" O VAL f 140 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'g' and resid 6 through 10 removed outlier: 3.692A pdb=" N VAL g 10 " --> pdb=" O ARG g 17 " (cutoff:3.500A) removed outlier: 6.915A pdb=" N ARG g 17 " --> pdb=" O VAL g 10 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'g' and resid 39 through 42 Processing sheet with id= 44, first strand: chain 'h' and resid 72 through 76 removed outlier: 4.256A pdb=" N ARG h 111 " --> pdb=" O PRO h 72 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'i' and resid 31 through 36 removed outlier: 4.177A pdb=" N TYR i 32 " --> pdb=" O GLU i 105 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N GLU i 105 " --> pdb=" O TYR i 32 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N ARG i 101 " --> pdb=" O ALA i 36 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'i' and resid 70 through 73 removed outlier: 5.435A pdb=" N VAL i 94 " --> pdb=" O ASP i 71 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY i 92 " --> pdb=" O PRO i 73 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'j' and resid 33 through 37 removed outlier: 4.945A pdb=" N LEU j 111 " --> pdb=" O LEU j 100 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU j 100 " --> pdb=" O LEU j 111 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'k' and resid 35 through 41 removed outlier: 5.799A pdb=" N TYR k 36 " --> pdb=" O PHE k 29 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N PHE k 87 " --> pdb=" O LEU k 24 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG k 89 " --> pdb=" O LEU k 26 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N VAL k 28 " --> pdb=" O ARG k 89 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'l' and resid 43 through 50 removed outlier: 3.617A pdb=" N ASP l 44 " --> pdb=" O GLU l 36 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLU l 36 " --> pdb=" O ASP l 44 " (cutoff:3.500A) removed outlier: 5.521A pdb=" N ARG l 29 " --> pdb=" O ARG l 91 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N ASP l 87 " --> pdb=" O LYS l 33 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'l' and resid 65 through 68 Processing sheet with id= 51, first strand: chain 'n' and resid 1 through 4 removed outlier: 3.606A pdb=" N GLU n 43 " --> pdb=" O PHE n 2 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ILE n 4 " --> pdb=" O GLY n 41 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N GLY n 41 " --> pdb=" O ILE n 4 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'n' and resid 32 through 38 removed outlier: 3.997A pdb=" N GLN n 89 " --> pdb=" O SER n 73 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N SER n 73 " --> pdb=" O GLN n 89 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'o' and resid 2 through 8 removed outlier: 5.920A pdb=" N ARG o 68 " --> pdb=" O LYS o 110 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'o' and resid 74 through 79 removed outlier: 4.423A pdb=" N THR o 100 " --> pdb=" O GLY o 79 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'p' and resid 25 through 29 removed outlier: 5.708A pdb=" N LYS p 53 " --> pdb=" O GLN p 82 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'q' and resid 22 through 25 removed outlier: 4.327A pdb=" N GLY q 10 " --> pdb=" O GLY q 25 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N ASP q 11 " --> pdb=" O VAL q 72 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL q 72 " --> pdb=" O ASP q 11 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N VAL q 13 " --> pdb=" O SER q 70 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'r' and resid 33 through 40 removed outlier: 8.741A pdb=" N GLU r 84 " --> pdb=" O LYS r 23 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N TYR r 29 " --> pdb=" O PHE r 88 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N VAL r 90 " --> pdb=" O TYR r 29 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'r' and resid 57 through 61 Processing sheet with id= 59, first strand: chain 'r' and resid 116 through 121 removed outlier: 3.842A pdb=" N HIS r 121 " --> pdb=" O ILE r 171 " (cutoff:3.500A) removed outlier: 7.810A pdb=" N ILE r 171 " --> pdb=" O HIS r 121 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'r' and resid 124 through 127 Processing sheet with id= 61, first strand: chain 's' and resid 29 through 32 removed outlier: 5.309A pdb=" N GLN s 29 " --> pdb=" O VAL s 67 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'u' and resid 34 through 38 Processing sheet with id= 63, first strand: chain 'v' and resid 14 through 22 removed outlier: 6.594A pdb=" N ILE v 14 " --> pdb=" O CYS v 36 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N CYS v 36 " --> pdb=" O ILE v 14 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N CYS v 16 " --> pdb=" O GLU v 34 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N GLU v 34 " --> pdb=" O CYS v 16 " (cutoff:3.500A) removed outlier: 5.665A pdb=" N CYS v 18 " --> pdb=" O TYR v 32 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N TYR v 32 " --> pdb=" O CYS v 18 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N GLU v 30 " --> pdb=" O ASN v 20 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N ILE v 22 " --> pdb=" O LYS v 28 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N LYS v 28 " --> pdb=" O ILE v 22 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'v' and resid 42 through 47 removed outlier: 7.042A pdb=" N PHE v 42 " --> pdb=" O GLU v 57 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N GLU v 57 " --> pdb=" O PHE v 42 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'x' and resid 8 through 15 removed outlier: 7.935A pdb=" N LYS x 8 " --> pdb=" O ARG x 28 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG x 28 " --> pdb=" O LYS x 8 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N LEU x 10 " --> pdb=" O ASN x 26 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N ASN x 26 " --> pdb=" O LEU x 10 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N GLU x 12 " --> pdb=" O GLU x 24 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N THR x 14 " --> pdb=" O ALA x 22 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'B' and resid 12 through 16 removed outlier: 4.038A pdb=" N VAL B 103 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ILE B 132 " --> pdb=" O VAL B 103 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N VAL B 107 " --> pdb=" O VAL B 134 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'B' and resid 203 through 206 removed outlier: 7.161A pdb=" N VAL B 211 " --> pdb=" O ALA B 266 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N ALA B 266 " --> pdb=" O VAL B 211 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N VAL B 265 " --> pdb=" O LYS B 241 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N LYS B 241 " --> pdb=" O VAL B 265 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'B' and resid 304 through 307 removed outlier: 3.689A pdb=" N GLY B 304 " --> pdb=" O THR B 372 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N TYR B 306 " --> pdb=" O ILE B 370 " (cutoff:3.500A) removed outlier: 39.445A pdb=" N LEU B 369 " --> pdb=" O THR B 416 " (cutoff:3.500A) removed outlier: 35.639A pdb=" N THR B 416 " --> pdb=" O LEU B 369 " (cutoff:3.500A) removed outlier: 31.569A pdb=" N ALA B 371 " --> pdb=" O ILE B 414 " (cutoff:3.500A) removed outlier: 26.518A pdb=" N ILE B 414 " --> pdb=" O ALA B 371 " (cutoff:3.500A) removed outlier: 24.316A pdb=" N ALA B 373 " --> pdb=" O LEU B 412 " (cutoff:3.500A) removed outlier: 20.838A pdb=" N LEU B 412 " --> pdb=" O ALA B 373 " (cutoff:3.500A) removed outlier: 16.211A pdb=" N SER B 375 " --> pdb=" O VAL B 410 " (cutoff:3.500A) removed outlier: 12.438A pdb=" N VAL B 410 " --> pdb=" O SER B 375 " (cutoff:3.500A) removed outlier: 9.414A pdb=" N VAL B 377 " --> pdb=" O PRO B 408 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LYS B 379 " --> pdb=" O LEU B 406 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N GLU B 404 " --> pdb=" O ARG B 381 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU B 412 " --> pdb=" O TYR B 452 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'B' and resid 492 through 496 removed outlier: 4.278A pdb=" N VAL B 535 " --> pdb=" O VAL B 551 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N ALA B 539 " --> pdb=" O ALA B 547 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA B 547 " --> pdb=" O ALA B 539 " (cutoff:3.500A) 1701 hydrogen bonds defined for protein. 5022 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3237 hydrogen bonds 5648 hydrogen bond angles 0 basepair planarities 1232 basepair parallelities 1523 stacking parallelities Total time for adding SS restraints: 176.75 Time building geometry restraints manager: 81.14 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 24178 1.32 - 1.46: 75450 1.46 - 1.60: 63066 1.60 - 1.74: 3055 1.74 - 1.88: 238 Bond restraints: 165987 Sorted by residual: bond pdb=" O3' A D 363F" pdb=" P C D 364 " ideal model delta sigma weight residual 1.607 1.724 -0.117 1.50e-02 4.44e+03 6.04e+01 bond pdb=" C ASP B 398 " pdb=" N PRO B 399 " ideal model delta sigma weight residual 1.333 1.389 -0.056 7.80e-03 1.64e+04 5.10e+01 bond pdb=" CA VAL j 38 " pdb=" CB VAL j 38 " ideal model delta sigma weight residual 1.539 1.501 0.038 5.40e-03 3.43e+04 4.89e+01 bond pdb=" C THR B 246 " pdb=" N PRO B 247 " ideal model delta sigma weight residual 1.332 1.389 -0.056 8.20e-03 1.49e+04 4.73e+01 bond pdb=" CA PRO a 245 " pdb=" C PRO a 245 " ideal model delta sigma weight residual 1.517 1.576 -0.059 9.30e-03 1.16e+04 4.07e+01 ... (remaining 165982 not shown) Histogram of bond angle deviations from ideal: 93.54 - 102.81: 9206 102.81 - 112.09: 104584 112.09 - 121.36: 91431 121.36 - 130.64: 40498 130.64 - 139.92: 1842 Bond angle restraints: 247561 Sorted by residual: angle pdb=" C HIS v 40 " pdb=" N PRO v 41 " pdb=" CA PRO v 41 " ideal model delta sigma weight residual 119.84 139.92 -20.08 1.25e+00 6.40e-01 2.58e+02 angle pdb=" C GLY h 22 " pdb=" N PRO h 23 " pdb=" CA PRO h 23 " ideal model delta sigma weight residual 119.84 138.52 -18.68 1.25e+00 6.40e-01 2.23e+02 angle pdb=" C THR b 146 " pdb=" N PRO b 147 " pdb=" CA PRO b 147 " ideal model delta sigma weight residual 119.84 103.95 15.89 1.25e+00 6.40e-01 1.62e+02 angle pdb=" C LYS i 77 " pdb=" N PRO i 78 " pdb=" CA PRO i 78 " ideal model delta sigma weight residual 119.84 104.06 15.78 1.25e+00 6.40e-01 1.59e+02 angle pdb=" N HIS v 40 " pdb=" CA HIS v 40 " pdb=" C HIS v 40 " ideal model delta sigma weight residual 108.25 121.85 -13.60 1.16e+00 7.43e-01 1.37e+02 ... (remaining 247556 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 36.00: 91909 36.00 - 72.00: 13357 72.00 - 107.99: 1828 107.99 - 143.99: 150 143.99 - 179.99: 108 Dihedral angle restraints: 107352 sinusoidal: 88415 harmonic: 18937 Sorted by residual: dihedral pdb=" C5' A A 872 " pdb=" C4' A A 872 " pdb=" C3' A A 872 " pdb=" O3' A A 872 " ideal model delta sinusoidal sigma weight residual 147.00 72.02 74.98 1 8.00e+00 1.56e-02 1.11e+02 dihedral pdb=" C5' U D 120 " pdb=" C4' U D 120 " pdb=" C3' U D 120 " pdb=" O3' U D 120 " ideal model delta sinusoidal sigma weight residual 147.00 74.32 72.68 1 8.00e+00 1.56e-02 1.05e+02 dihedral pdb=" C5' G D 686 " pdb=" C4' G D 686 " pdb=" C3' G D 686 " pdb=" O3' G D 686 " ideal model delta sinusoidal sigma weight residual 147.00 74.79 72.21 1 8.00e+00 1.56e-02 1.04e+02 ... (remaining 107349 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.168: 30299 0.168 - 0.336: 938 0.336 - 0.504: 37 0.504 - 0.673: 1 0.673 - 0.841: 1 Chirality restraints: 31276 Sorted by residual: chirality pdb=" C3' U D1205 " pdb=" C4' U D1205 " pdb=" O3' U D1205 " pdb=" C2' U D1205 " both_signs ideal model delta sigma weight residual False -2.48 -1.64 -0.84 2.00e-01 2.50e+01 1.77e+01 chirality pdb=" C1' G D 458 " pdb=" O4' G D 458 " pdb=" C2' G D 458 " pdb=" N9 G D 458 " both_signs ideal model delta sigma weight residual False 2.46 1.95 0.51 2.00e-01 2.50e+01 6.57e+00 chirality pdb=" C3' U D2491 " pdb=" C4' U D2491 " pdb=" O3' U D2491 " pdb=" C2' U D2491 " both_signs ideal model delta sigma weight residual False -2.48 -2.00 -0.48 2.00e-01 2.50e+01 5.79e+00 ... (remaining 31273 not shown) Planarity restraints: 13958 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG a 244 " -0.111 5.00e-02 4.00e+02 1.70e-01 4.60e+01 pdb=" N PRO a 245 " 0.293 5.00e-02 4.00e+02 pdb=" CA PRO a 245 " -0.087 5.00e-02 4.00e+02 pdb=" CD PRO a 245 " -0.095 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER u 11 " 0.099 5.00e-02 4.00e+02 1.52e-01 3.68e+01 pdb=" N PRO u 12 " -0.262 5.00e-02 4.00e+02 pdb=" CA PRO u 12 " 0.089 5.00e-02 4.00e+02 pdb=" CD PRO u 12 " 0.074 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLU b 73 " 0.096 5.00e-02 4.00e+02 1.47e-01 3.45e+01 pdb=" N PRO b 74 " -0.254 5.00e-02 4.00e+02 pdb=" CA PRO b 74 " 0.077 5.00e-02 4.00e+02 pdb=" CD PRO b 74 " 0.081 5.00e-02 4.00e+02 ... (remaining 13955 not shown) Histogram of nonbonded interaction distances: 1.01 - 1.78: 159 1.78 - 2.56: 5297 2.56 - 3.34: 218534 3.34 - 4.12: 475373 4.12 - 4.90: 698014 Nonbonded interactions: 1397377 Sorted by model distance: nonbonded pdb=" C5 U A 950 " pdb=" NH2 ARG Q 102 " model vdw 1.006 3.420 nonbonded pdb=" CD GLU B 31 " pdb=" OE2 GLU B 40 " model vdw 1.007 3.270 nonbonded pdb=" O LYS B 491 " pdb=" CG2 ILE B 541 " model vdw 1.055 3.460 nonbonded pdb=" OE1 GLU B 499 " pdb=" NZ LYS B 589 " model vdw 1.125 2.520 nonbonded pdb=" CB ASP B 27 " pdb=" CE MET B 41 " model vdw 1.125 3.860 ... (remaining 1397372 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 group one per residue 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: 2.210 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 12.840 Check model and map are aligned: 1.620 Set scattering table: 0.990 Process input model: 493.250 Find NCS groups from input model: 3.090 Set up NCS constraints: 0.400 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.260 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 516.800 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6502 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 : 0.012 0.122 165987 Z= 0.711 Angle : 1.412 20.075 247561 Z= 0.802 Chirality : 0.067 0.841 31276 Planarity : 0.008 0.170 13958 Dihedral : 26.363 179.991 95151 Min Nonbonded Distance : 1.006 Molprobity Statistics. All-atom Clashscore : 63.05 Ramachandran Plot: Outliers : 10.60 % Allowed : 16.63 % Favored : 72.77 % Rotamer: Outliers : 4.55 % Allowed : 5.31 % Favored : 90.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.46 % Twisted General : 0.46 % 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: -4.61 (0.09), residues: 6536 helix: -3.20 (0.08), residues: 1829 sheet: -3.96 (0.14), residues: 773 loop : -2.88 (0.10), residues: 3934 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.053 0.005 TRP a 214 HIS 0.024 0.004 HIS M 58 PHE 0.062 0.004 PHE k 12 TYR 0.072 0.004 TYR m 47 ARG 0.024 0.002 ARG f 12 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2406 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 245 poor density : 2161 time to evaluate : 6.648 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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: 1 33 LYS cc_start: 0.7776 (mmmt) cc_final: 0.7542 (mtmt) REVERT: 3 106 GLU cc_start: 0.1749 (OUTLIER) cc_final: 0.0870 (pp20) REVERT: 3 112 MET cc_start: 0.7016 (tpt) cc_final: 0.6371 (tpt) REVERT: F 10 LEU cc_start: 0.7630 (tt) cc_final: 0.7264 (mp) REVERT: F 23 ARG cc_start: 0.7142 (ptm-80) cc_final: 0.6747 (mmp80) REVERT: F 30 ARG cc_start: 0.8190 (ptt-90) cc_final: 0.7587 (tmm160) REVERT: F 82 ARG cc_start: 0.7937 (tpt170) cc_final: 0.7154 (tpm170) REVERT: F 86 GLU cc_start: 0.7667 (mt-10) cc_final: 0.6747 (tt0) REVERT: F 97 TRP cc_start: 0.7520 (t60) cc_final: 0.7102 (t60) REVERT: F 129 GLU cc_start: 0.7910 (tt0) cc_final: 0.7635 (tt0) REVERT: F 139 LYS cc_start: 0.8226 (ptpt) cc_final: 0.7719 (tmtt) REVERT: F 140 HIS cc_start: 0.8264 (m-70) cc_final: 0.7810 (m170) REVERT: F 143 GLU cc_start: 0.8105 (tm-30) cc_final: 0.7707 (pp20) REVERT: F 150 SER cc_start: 0.8853 (t) cc_final: 0.8583 (m) REVERT: F 154 LEU cc_start: 0.8439 (tt) cc_final: 0.8063 (pp) REVERT: F 157 ARG cc_start: 0.8657 (ttp-170) cc_final: 0.8348 (tmm160) REVERT: F 175 ARG cc_start: 0.8484 (ttp-170) cc_final: 0.7935 (mmm-85) REVERT: G 19 GLU cc_start: 0.8066 (mp0) cc_final: 0.7428 (mt-10) REVERT: G 44 GLU cc_start: 0.7336 (mt-10) cc_final: 0.7103 (mt-10) REVERT: G 84 ILE cc_start: 0.7355 (tt) cc_final: 0.6836 (tt) REVERT: G 104 GLN cc_start: 0.6618 (mm-40) cc_final: 0.6050 (tt0) REVERT: G 106 VAL cc_start: 0.8051 (m) cc_final: 0.7794 (p) REVERT: G 108 ASN cc_start: 0.7149 (t0) cc_final: 0.6737 (t0) REVERT: G 118 GLN cc_start: 0.7720 (mt0) cc_final: 0.7261 (mp10) REVERT: G 122 GLU cc_start: 0.8077 (mt-10) cc_final: 0.7171 (pp20) REVERT: G 127 ARG cc_start: 0.8071 (mtt180) cc_final: 0.7575 (mmp-170) REVERT: G 166 GLU cc_start: 0.7551 (tp30) cc_final: 0.7087 (tt0) REVERT: H 22 LYS cc_start: 0.3930 (tttp) cc_final: 0.3578 (tptp) REVERT: H 46 LYS cc_start: 0.7384 (mmtt) cc_final: 0.6903 (ttmt) REVERT: H 77 ASN cc_start: 0.8486 (m-40) cc_final: 0.8043 (m110) REVERT: H 85 LYS cc_start: 0.8399 (ttpp) cc_final: 0.7820 (mtmm) REVERT: H 129 ASN cc_start: 0.6424 (m-40) cc_final: 0.6221 (m-40) REVERT: H 159 ARG cc_start: 0.9142 (tpp80) cc_final: 0.8536 (mtm180) REVERT: H 160 GLN cc_start: 0.7970 (mm-40) cc_final: 0.7610 (mm-40) REVERT: H 181 MET cc_start: 0.1856 (ptp) cc_final: 0.1582 (ptp) REVERT: H 182 LYS cc_start: 0.7668 (mttt) cc_final: 0.7421 (mptt) REVERT: H 184 LYS cc_start: 0.6651 (tptt) cc_final: 0.6289 (tppt) REVERT: I 7 GLU cc_start: 0.8174 (tt0) cc_final: 0.7843 (tt0) REVERT: I 32 VAL cc_start: 0.9092 (t) cc_final: 0.8744 (p) REVERT: I 40 ARG cc_start: 0.7693 (ttt90) cc_final: 0.6981 (ttp-170) REVERT: I 47 LYS cc_start: 0.8319 (mtmm) cc_final: 0.7648 (mttt) REVERT: I 66 MET cc_start: 0.6827 (mmm) cc_final: 0.6446 (mmm) REVERT: I 115 VAL cc_start: 0.7093 (m) cc_final: 0.6891 (p) REVERT: I 122 GLU cc_start: 0.8117 (mp0) cc_final: 0.7685 (mp0) REVERT: I 133 TYR cc_start: 0.7064 (m-80) cc_final: 0.6693 (m-80) REVERT: I 141 GLN cc_start: 0.7242 (mm110) cc_final: 0.6987 (mm-40) REVERT: I 150 ARG cc_start: 0.8591 (tpp-160) cc_final: 0.8164 (tpp-160) REVERT: J 59 TYR cc_start: 0.6876 (t80) cc_final: 0.6260 (t80) REVERT: J 69 GLU cc_start: 0.6928 (pm20) cc_final: 0.6145 (mt-10) REVERT: J 82 ARG cc_start: 0.7038 (tpp-160) cc_final: 0.6304 (mtm-85) REVERT: K 18 TYR cc_start: 0.4975 (m-80) cc_final: 0.4768 (m-80) REVERT: K 73 MET cc_start: 0.7346 (ttp) cc_final: 0.7128 (ttt) REVERT: K 87 VAL cc_start: 0.6501 (t) cc_final: 0.6226 (p) REVERT: K 90 GLU cc_start: 0.7012 (mm-30) cc_final: 0.6397 (mm-30) REVERT: K 115 ARG cc_start: 0.7510 (mtt180) cc_final: 0.7145 (mpt180) REVERT: K 123 GLU cc_start: 0.7151 (mm-30) cc_final: 0.6897 (mm-30) REVERT: L 1 MET cc_start: 0.6268 (ttp) cc_final: 0.5983 (ttt) REVERT: L 2 LEU cc_start: 0.8231 (mt) cc_final: 0.7847 (tt) REVERT: L 18 ARG cc_start: 0.8422 (mmt-90) cc_final: 0.7819 (mpt180) REVERT: L 32 LYS cc_start: 0.9005 (mtmm) cc_final: 0.8653 (mtmm) REVERT: L 33 GLU cc_start: 0.7696 (tp30) cc_final: 0.7292 (mm-30) REVERT: L 34 GLU cc_start: 0.8081 (tp30) cc_final: 0.7832 (tp30) REVERT: L 63 LEU cc_start: 0.5921 (pp) cc_final: 0.5266 (pp) REVERT: L 70 GLN cc_start: 0.6937 (tp40) cc_final: 0.6508 (tp40) REVERT: L 80 ILE cc_start: 0.8351 (mp) cc_final: 0.7581 (tp) REVERT: L 127 LEU cc_start: 0.7284 (tt) cc_final: 0.7018 (mp) REVERT: M 53 VAL cc_start: 0.4620 (t) cc_final: 0.4420 (p) REVERT: M 62 TYR cc_start: 0.6793 (t80) cc_final: 0.6519 (t80) REVERT: M 95 LYS cc_start: 0.8499 (mmmt) cc_final: 0.8078 (pttt) REVERT: M 118 LYS cc_start: 0.6272 (mmmt) cc_final: 0.5924 (ttmm) REVERT: N 22 LYS cc_start: 0.8662 (mmtp) cc_final: 0.8295 (mtmt) REVERT: N 86 MET cc_start: 0.7598 (ttm) cc_final: 0.7368 (ppp) REVERT: O 28 THR cc_start: 0.7590 (m) cc_final: 0.7166 (p) REVERT: O 42 TRP cc_start: 0.7259 (p-90) cc_final: 0.6189 (p-90) REVERT: P 38 THR cc_start: 0.7075 (t) cc_final: 0.6372 (p) REVERT: P 47 LYS cc_start: 0.8034 (pttm) cc_final: 0.7667 (tptm) REVERT: P 52 LEU cc_start: 0.6683 (pp) cc_final: 0.6439 (pt) REVERT: P 59 ARG cc_start: 0.8251 (ttm-80) cc_final: 0.7943 (mtp85) REVERT: P 79 GLU cc_start: 0.7073 (mt-10) cc_final: 0.6752 (mt-10) REVERT: P 86 ARG cc_start: 0.7061 (ptt180) cc_final: 0.6781 (ttp80) REVERT: P 114 LYS cc_start: 0.8327 (mtpt) cc_final: 0.7888 (mtmt) REVERT: Q 54 VAL cc_start: 0.7509 (t) cc_final: 0.7278 (m) REVERT: Q 64 TRP cc_start: 0.6210 (OUTLIER) cc_final: 0.5911 (m-10) REVERT: Q 114 ARG cc_start: 0.6429 (mtt-85) cc_final: 0.5454 (ptm160) REVERT: R 45 ARG cc_start: 0.6981 (ttt-90) cc_final: 0.6669 (tpt170) REVERT: S 5 LYS cc_start: 0.8238 (ptmt) cc_final: 0.7978 (ptpp) REVERT: S 26 GLU cc_start: 0.8270 (mm-30) cc_final: 0.7765 (mt-10) REVERT: S 62 GLN cc_start: 0.8640 (tp40) cc_final: 0.8413 (tp40) REVERT: S 68 ARG cc_start: 0.8198 (tpp80) cc_final: 0.7972 (mmm-85) REVERT: S 69 TYR cc_start: 0.7928 (t80) cc_final: 0.7672 (t80) REVERT: S 73 GLU cc_start: 0.7524 (tp30) cc_final: 0.6942 (tp30) REVERT: T 3 LYS cc_start: 0.5990 (mtmm) cc_final: 0.5726 (mtmt) REVERT: T 11 SER cc_start: 0.8721 (p) cc_final: 0.8363 (t) REVERT: T 21 VAL cc_start: 0.6550 (m) cc_final: 0.6282 (p) REVERT: T 50 LYS cc_start: 0.8291 (tttp) cc_final: 0.8076 (ptpt) REVERT: T 65 GLN cc_start: 0.7424 (mm110) cc_final: 0.6868 (tm-30) REVERT: T 71 ARG cc_start: 0.6658 (ttm110) cc_final: 0.6227 (tpt170) REVERT: U 42 TYR cc_start: 0.6990 (m-80) cc_final: 0.6472 (m-10) REVERT: U 46 ASP cc_start: 0.5902 (t70) cc_final: 0.5618 (t0) REVERT: U 48 GLU cc_start: 0.7421 (pm20) cc_final: 0.7149 (pm20) REVERT: U 51 TYR cc_start: 0.7044 (m-80) cc_final: 0.6733 (m-10) REVERT: U 52 LYS cc_start: 0.7158 (mtmm) cc_final: 0.6933 (mttp) REVERT: U 60 ILE cc_start: 0.7288 (pp) cc_final: 0.7078 (pp) REVERT: U 78 GLU cc_start: 0.7662 (tp30) cc_final: 0.6584 (tm-30) REVERT: U 95 TYR cc_start: 0.7082 (m-10) cc_final: 0.6703 (m-10) REVERT: V 63 GLN cc_start: 0.6440 (mm110) cc_final: 0.6156 (mp10) REVERT: V 82 THR cc_start: 0.6422 (t) cc_final: 0.5824 (t) REVERT: W 28 LYS cc_start: 0.5637 (OUTLIER) cc_final: 0.5104 (pttp) REVERT: W 55 LYS cc_start: 0.6738 (OUTLIER) cc_final: 0.6429 (ptpt) REVERT: X 45 GLN cc_start: 0.7554 (mm-40) cc_final: 0.7354 (mm-40) REVERT: X 60 GLU cc_start: 0.7690 (mm-30) cc_final: 0.7441 (mm-30) REVERT: X 83 ARG cc_start: 0.7936 (ttt180) cc_final: 0.7727 (tpp-160) REVERT: X 85 MET cc_start: 0.7688 (ptp) cc_final: 0.6975 (tpp) REVERT: X 86 ARG cc_start: 0.8737 (ptp-170) cc_final: 0.8325 (ttm110) REVERT: Z 164 ARG cc_start: 0.4389 (ttt90) cc_final: 0.2572 (mtt180) REVERT: Z 177 LYS cc_start: 0.3017 (OUTLIER) cc_final: 0.2409 (mmtm) REVERT: a 16 MET cc_start: 0.6459 (mtp) cc_final: 0.6211 (mtm) REVERT: a 39 LYS cc_start: 0.7345 (mtmm) cc_final: 0.6844 (mtmm) REVERT: a 70 TRP cc_start: 0.8605 (p90) cc_final: 0.7960 (p90) REVERT: a 101 GLU cc_start: 0.6143 (tm-30) cc_final: 0.5718 (tt0) REVERT: a 166 GLN cc_start: 0.7533 (tp-100) cc_final: 0.6571 (tp-100) REVERT: a 171 ASP cc_start: 0.7142 (m-30) cc_final: 0.6925 (t0) REVERT: a 172 TYR cc_start: 0.7602 (m-80) cc_final: 0.7272 (m-10) REVERT: a 176 ARG cc_start: 0.6871 (tpp-160) cc_final: 0.6594 (tpp80) REVERT: a 181 GLU cc_start: 0.6733 (mm-30) cc_final: 0.6107 (mm-30) REVERT: a 186 HIS cc_start: 0.8280 (m90) cc_final: 0.7957 (m90) REVERT: a 188 GLU cc_start: 0.7002 (pm20) cc_final: 0.6434 (pm20) REVERT: a 261 LYS cc_start: 0.6416 (mttt) cc_final: 0.5475 (mttp) REVERT: a 262 ARG cc_start: 0.5709 (mtp180) cc_final: 0.5385 (mtp180) REVERT: a 263 ARG cc_start: 0.8566 (mmt-90) cc_final: 0.7842 (ptp-170) REVERT: a 269 PHE cc_start: 0.7819 (m-10) cc_final: 0.7171 (m-80) REVERT: a 271 ILE cc_start: 0.8152 (mt) cc_final: 0.7888 (pt) REVERT: b 55 ASN cc_start: 0.8549 (t0) cc_final: 0.8177 (t0) REVERT: b 58 ARG cc_start: 0.7396 (ttm110) cc_final: 0.6911 (ttm110) REVERT: b 82 ARG cc_start: 0.8127 (tpp-160) cc_final: 0.7535 (tpp-160) REVERT: b 107 THR cc_start: 0.8201 (m) cc_final: 0.7711 (t) REVERT: b 108 SER cc_start: 0.8209 (m) cc_final: 0.7869 (t) REVERT: b 155 LYS cc_start: 0.8111 (mptt) cc_final: 0.7859 (mmtp) REVERT: c 11 VAL cc_start: 0.5690 (t) cc_final: 0.5416 (m) REVERT: c 31 HIS cc_start: 0.6793 (p90) cc_final: 0.6562 (p90) REVERT: c 34 TRP cc_start: 0.7820 (t-100) cc_final: 0.7066 (t-100) REVERT: c 40 GLN cc_start: 0.7138 (tt0) cc_final: 0.6226 (tt0) REVERT: c 43 LYS cc_start: 0.7206 (ttmt) cc_final: 0.6991 (ttpp) REVERT: c 48 THR cc_start: 0.7725 (p) cc_final: 0.7374 (t) REVERT: c 97 TYR cc_start: 0.5928 (m-80) cc_final: 0.5594 (m-80) REVERT: c 142 TRP cc_start: 0.7505 (t-100) cc_final: 0.7138 (t-100) REVERT: c 165 ARG cc_start: 0.7260 (ptm-80) cc_final: 0.6890 (mtp180) REVERT: c 190 GLU cc_start: 0.8240 (tp30) cc_final: 0.7980 (tp30) REVERT: c 191 ARG cc_start: 0.5314 (ttm170) cc_final: 0.4898 (ttp-170) REVERT: c 197 ASP cc_start: 0.6001 (OUTLIER) cc_final: 0.5600 (t0) REVERT: c 199 TRP cc_start: 0.7827 (m100) cc_final: 0.7418 (m100) REVERT: d 8 LYS cc_start: 0.7010 (tptt) cc_final: 0.6203 (tppt) REVERT: d 25 TYR cc_start: 0.8046 (t80) cc_final: 0.6110 (m-80) REVERT: d 31 VAL cc_start: 0.5737 (OUTLIER) cc_final: 0.5187 (p) REVERT: d 90 LEU cc_start: 0.4224 (tp) cc_final: 0.3987 (tp) REVERT: d 100 TRP cc_start: 0.7940 (m-90) cc_final: 0.7663 (m-10) REVERT: d 101 ILE cc_start: 0.7619 (tt) cc_final: 0.7174 (tp) REVERT: f 19 GLU cc_start: 0.7822 (tt0) cc_final: 0.7333 (mt-10) REVERT: f 56 ASN cc_start: 0.8647 (m-40) cc_final: 0.8036 (m-40) REVERT: f 73 THR cc_start: 0.6692 (p) cc_final: 0.6314 (t) REVERT: f 116 LEU cc_start: 0.8345 (tt) cc_final: 0.8036 (tt) REVERT: f 137 LYS cc_start: 0.7406 (mttt) cc_final: 0.6579 (mtmm) REVERT: g 3 GLN cc_start: 0.7727 (pm20) cc_final: 0.7368 (pm20) REVERT: g 25 LEU cc_start: 0.7542 (tt) cc_final: 0.7204 (tp) REVERT: g 37 ASP cc_start: 0.7834 (m-30) cc_final: 0.7600 (m-30) REVERT: g 39 ILE cc_start: 0.6919 (OUTLIER) cc_final: 0.6573 (mp) REVERT: g 71 ARG cc_start: 0.9045 (mtt180) cc_final: 0.8788 (mtt180) REVERT: g 86 ILE cc_start: 0.8702 (mt) cc_final: 0.8434 (mt) REVERT: h 33 ARG cc_start: 0.4609 (ptp-170) cc_final: 0.4055 (mmm160) REVERT: h 65 ARG cc_start: 0.3380 (ptm-80) cc_final: 0.2918 (ptp90) REVERT: h 67 MET cc_start: 0.4291 (tpt) cc_final: 0.2787 (tpt) REVERT: h 98 GLU cc_start: 0.8693 (pt0) cc_final: 0.8378 (pm20) REVERT: h 144 GLU cc_start: 0.7451 (mt-10) cc_final: 0.6953 (mt-10) REVERT: i 11 LYS cc_start: 0.7885 (ttmt) cc_final: 0.7534 (tptt) REVERT: i 12 GLN cc_start: 0.8610 (tp40) cc_final: 0.8137 (tt0) REVERT: i 32 TYR cc_start: 0.7240 (m-80) cc_final: 0.6596 (m-80) REVERT: i 37 LEU cc_start: 0.7972 (mt) cc_final: 0.7654 (mt) REVERT: i 75 THR cc_start: 0.4425 (m) cc_final: 0.3083 (m) REVERT: i 76 LYS cc_start: 0.8042 (pttp) cc_final: 0.7672 (ttmt) REVERT: i 85 LYS cc_start: 0.6601 (tptp) cc_final: 0.6104 (tptp) REVERT: i 91 GLU cc_start: 0.7921 (pm20) cc_final: 0.7594 (pm20) REVERT: i 105 GLU cc_start: 0.6389 (mp0) cc_final: 0.6099 (mp0) REVERT: i 133 ARG cc_start: 0.6312 (ptt-90) cc_final: 0.5975 (ptt180) REVERT: i 138 ASP cc_start: 0.5804 (m-30) cc_final: 0.5476 (m-30) REVERT: j 31 HIS cc_start: 0.8018 (m-70) cc_final: 0.7437 (m170) REVERT: j 86 ARG cc_start: 0.8045 (mtp-110) cc_final: 0.7581 (ttp80) REVERT: j 87 TYR cc_start: 0.6111 (m-80) cc_final: 0.5625 (m-80) REVERT: j 95 THR cc_start: 0.8653 (m) cc_final: 0.8373 (p) REVERT: j 103 ARG cc_start: 0.7262 (mtt90) cc_final: 0.6875 (mmm-85) REVERT: k 33 LYS cc_start: 0.8091 (mttt) cc_final: 0.7426 (ptpt) REVERT: k 50 SER cc_start: 0.8105 (p) cc_final: 0.7174 (t) REVERT: k 62 LYS cc_start: 0.6849 (mmtt) cc_final: 0.6462 (mmpt) REVERT: k 73 LEU cc_start: 0.7584 (mp) cc_final: 0.7319 (mp) REVERT: k 85 VAL cc_start: 0.6818 (m) cc_final: 0.6228 (m) REVERT: k 93 LYS cc_start: 0.7714 (ttpt) cc_final: 0.7472 (tttt) REVERT: l 13 ARG cc_start: 0.7426 (ttt90) cc_final: 0.7192 (tpt170) REVERT: l 16 ARG cc_start: 0.8289 (tpp80) cc_final: 0.7783 (mmm160) REVERT: l 21 GLU cc_start: 0.5475 (mm-30) cc_final: 0.5198 (mp0) REVERT: l 26 ASP cc_start: 0.7432 (t70) cc_final: 0.6844 (t70) REVERT: l 33 LYS cc_start: 0.8005 (mttp) cc_final: 0.7566 (mttt) REVERT: l 36 GLU cc_start: 0.7436 (mt-10) cc_final: 0.6997 (tt0) REVERT: l 43 GLN cc_start: 0.8411 (pm20) cc_final: 0.7805 (mm110) REVERT: l 53 ARG cc_start: 0.5976 (tpt90) cc_final: 0.5650 (ttp80) REVERT: l 54 ARG cc_start: 0.6431 (ttt90) cc_final: 0.6114 (ttp-170) REVERT: l 84 GLN cc_start: 0.8127 (tt0) cc_final: 0.7861 (tt0) REVERT: l 103 ARG cc_start: 0.8366 (mtp180) cc_final: 0.7324 (mtp180) REVERT: l 107 ASP cc_start: 0.7731 (m-30) cc_final: 0.7241 (m-30) REVERT: l 113 LYS cc_start: 0.7965 (mttt) cc_final: 0.7545 (pttt) REVERT: m 38 THR cc_start: 0.7503 (p) cc_final: 0.7118 (p) REVERT: m 85 LYS cc_start: 0.8448 (tttt) cc_final: 0.8120 (mttt) REVERT: n 95 LEU cc_start: 0.5758 (mt) cc_final: 0.5270 (mt) REVERT: o 4 LYS cc_start: 0.7277 (mtmm) cc_final: 0.7071 (mmmt) REVERT: o 27 LYS cc_start: 0.7515 (mmtt) cc_final: 0.7240 (mttt) REVERT: o 28 SER cc_start: 0.7452 (p) cc_final: 0.7244 (m) REVERT: o 42 ARG cc_start: 0.6791 (ttt180) cc_final: 0.6188 (ttt-90) REVERT: o 52 GLU cc_start: 0.8321 (mm-30) cc_final: 0.7880 (tt0) REVERT: o 68 ARG cc_start: 0.7002 (ptp-170) cc_final: 0.6549 (ptt180) REVERT: o 69 LEU cc_start: 0.7726 (mp) cc_final: 0.7369 (mm) REVERT: o 72 LYS cc_start: 0.6981 (ttpt) cc_final: 0.6726 (ptmt) REVERT: o 90 ARG cc_start: 0.8273 (tpp-160) cc_final: 0.7917 (tpp-160) REVERT: o 98 LYS cc_start: 0.5612 (tttm) cc_final: 0.5208 (mttt) REVERT: p 52 VAL cc_start: 0.7119 (t) cc_final: 0.6900 (p) REVERT: q 29 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7174 (mp0) REVERT: q 50 ARG cc_start: 0.8796 (ttp80) cc_final: 0.8476 (tpm170) REVERT: q 54 LYS cc_start: 0.7608 (mmmt) cc_final: 0.7200 (mptt) REVERT: q 63 LYS cc_start: 0.7993 (mttt) cc_final: 0.7534 (mtmt) REVERT: q 68 HIS cc_start: 0.6428 (t-170) cc_final: 0.6175 (t-170) REVERT: r 38 TYR cc_start: 0.4991 (m-80) cc_final: 0.3790 (m-80) REVERT: r 166 SER cc_start: 0.7950 (t) cc_final: 0.7723 (t) REVERT: s 31 VAL cc_start: 0.7923 (m) cc_final: 0.7665 (p) REVERT: s 68 GLU cc_start: 0.7226 (mm-30) cc_final: 0.7018 (tp30) REVERT: t 6 GLU cc_start: 0.8576 (mm-30) cc_final: 0.8284 (mm-30) REVERT: t 22 GLU cc_start: 0.8550 (mm-30) cc_final: 0.8265 (tp30) REVERT: t 26 GLU cc_start: 0.8104 (tt0) cc_final: 0.7684 (tp30) REVERT: u 8 LEU cc_start: 0.6704 (tp) cc_final: 0.6314 (tp) REVERT: u 38 GLU cc_start: 0.7792 (pm20) cc_final: 0.7297 (pt0) REVERT: u 40 THR cc_start: 0.7474 (m) cc_final: 0.7222 (p) REVERT: v 55 ARG cc_start: 0.4741 (ttt180) cc_final: 0.4409 (ttt180) REVERT: x 12 GLU cc_start: 0.6485 (tt0) cc_final: 0.5635 (tm-30) REVERT: x 44 ARG cc_start: 0.8465 (mtt90) cc_final: 0.8025 (mtm180) REVERT: y 3 ARG cc_start: 0.8149 (mtm-85) cc_final: 0.7873 (mtt-85) REVERT: y 28 ARG cc_start: 0.6461 (mtm180) cc_final: 0.5953 (mtm-85) REVERT: y 41 ARG cc_start: 0.6779 (ttm170) cc_final: 0.6498 (mpt180) REVERT: z 3 LYS cc_start: 0.6873 (tttt) cc_final: 0.6482 (mtmm) REVERT: z 34 TRP cc_start: 0.6922 (m100) cc_final: 0.6243 (m100) REVERT: B 17 HIS cc_start: 0.5331 (OUTLIER) cc_final: 0.3870 (t70) REVERT: B 45 PHE cc_start: 0.3685 (OUTLIER) cc_final: 0.3179 (t80) REVERT: B 62 SER cc_start: 0.3334 (OUTLIER) cc_final: 0.2801 (m) REVERT: B 134 VAL cc_start: 0.2862 (p) cc_final: 0.2367 (p) REVERT: B 215 LEU cc_start: 0.4896 (OUTLIER) cc_final: 0.4216 (pp) REVERT: B 268 ILE cc_start: 0.2547 (tt) cc_final: 0.2222 (tt) outliers start: 245 outliers final: 85 residues processed: 2319 average time/residue: 1.4801 time to fit residues: 5665.7002 Evaluate side-chains 1713 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 97 poor density : 1616 time to evaluate : 5.947 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 68 VAL Chi-restraints excluded: chain 3 residue 106 GLU Chi-restraints excluded: chain 3 residue 120 LEU Chi-restraints excluded: chain H residue 125 HIS Chi-restraints excluded: chain I residue 45 PHE Chi-restraints excluded: chain I residue 101 ILE Chi-restraints excluded: chain P residue 80 HIS Chi-restraints excluded: chain Q residue 64 TRP Chi-restraints excluded: chain Q residue 102 ARG Chi-restraints excluded: chain S residue 42 HIS Chi-restraints excluded: chain W residue 4 SER Chi-restraints excluded: chain W residue 9 VAL Chi-restraints excluded: chain W residue 18 LYS Chi-restraints excluded: chain W residue 28 LYS Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 32 LYS Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 36 ARG Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 55 LYS Chi-restraints excluded: chain W residue 57 HIS Chi-restraints excluded: chain W residue 66 MET Chi-restraints excluded: chain W residue 77 THR Chi-restraints excluded: chain W residue 78 ARG Chi-restraints excluded: chain Z residue 130 ILE Chi-restraints excluded: chain Z residue 161 ILE Chi-restraints excluded: chain Z residue 177 LYS Chi-restraints excluded: chain a residue 206 LEU Chi-restraints excluded: chain a residue 242 ARG Chi-restraints excluded: chain b residue 52 LEU Chi-restraints excluded: chain c residue 65 TRP Chi-restraints excluded: chain c residue 99 TYR Chi-restraints excluded: chain c residue 197 ASP Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain f residue 52 VAL Chi-restraints excluded: chain g residue 39 ILE Chi-restraints excluded: chain g residue 77 ILE Chi-restraints excluded: chain j residue 4 LEU Chi-restraints excluded: chain l residue 101 PHE Chi-restraints excluded: chain p residue 9 LEU Chi-restraints excluded: chain z residue 6 THR Chi-restraints excluded: chain z residue 60 LEU Chi-restraints excluded: chain B residue 6 LEU Chi-restraints excluded: chain B residue 8 ARG Chi-restraints excluded: chain B residue 17 HIS Chi-restraints excluded: chain B residue 27 ASP Chi-restraints excluded: chain B residue 31 GLU Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 42 ARG Chi-restraints excluded: chain B residue 45 PHE Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 62 SER Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 65 ARG Chi-restraints excluded: chain B residue 69 ARG Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 135 ILE Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 144 ARG Chi-restraints excluded: chain B residue 164 ILE Chi-restraints excluded: chain B residue 174 VAL Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 189 LYS Chi-restraints excluded: chain B residue 196 LEU Chi-restraints excluded: chain B residue 199 LEU Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain B residue 215 LEU Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 281 THR Chi-restraints excluded: chain B residue 294 PHE Chi-restraints excluded: chain B residue 305 LEU Chi-restraints excluded: chain B residue 316 LEU Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 330 LEU Chi-restraints excluded: chain B residue 331 THR Chi-restraints excluded: chain B residue 336 SER Chi-restraints excluded: chain B residue 345 ARG Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 352 LEU Chi-restraints excluded: chain B residue 361 LEU Chi-restraints excluded: chain B residue 367 LEU Chi-restraints excluded: chain B residue 379 LYS Chi-restraints excluded: chain B residue 382 LEU Chi-restraints excluded: chain B residue 383 LYS Chi-restraints excluded: chain B residue 391 HIS Chi-restraints excluded: chain B residue 398 ASP Chi-restraints excluded: chain B residue 401 ARG Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 425 MET Chi-restraints excluded: chain B residue 440 TYR Chi-restraints excluded: chain B residue 469 SER Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 574 LEU Chi-restraints excluded: chain B residue 589 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1105 random chunks: chunk 933 optimal weight: 0.9980 chunk 837 optimal weight: 3.9990 chunk 464 optimal weight: 0.7980 chunk 286 optimal weight: 9.9990 chunk 564 optimal weight: 0.9990 chunk 447 optimal weight: 0.7980 chunk 866 optimal weight: 3.9990 chunk 335 optimal weight: 7.9990 chunk 526 optimal weight: 1.9990 chunk 644 optimal weight: 3.9990 chunk 1003 optimal weight: 0.9990 overall best weight: 0.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 36 GLN 3 29 GLN 3 116 ASN F 40 HIS G 6 HIS G 31 HIS G 63 ASN ** G 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 77 ASN H 103 ASN H 119 GLN H 125 HIS H 160 GLN I 72 GLN I 141 GLN J 73 ASN K 51 GLN K 84 ASN ** K 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 148 ASN L 78 GLN L 81 HIS ** L 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 13 HIS ** N 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 106 ASN R 49 HIS S 9 GLN S 13 GLN ** S 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 73 HIS ** Z 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 233 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 48 GLN b 66 HIS b 135 HIS d 130 ASN e 158 HIS f 38 HIS ** f 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 84 ASN ** j 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 50 HIS l 90 GLN m 44 ASN m 117 GLN o 34 ASN o 57 ASN o 60 ASN p 31 HIS r 32 HIS r 75 ASN ** r 85 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 46 GLN ** v 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 16 HIS y 36 GLN ** B 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 111 GLN ** B 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 142 ASN ** B 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 248 GLN B 272 HIS B 358 GLN ** B 391 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 426 GLN ** B 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 538 GLN Total number of N/Q/H flips: 53 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6443 moved from start: 0.3259 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.166 165987 Z= 0.272 Angle : 1.031 20.045 247561 Z= 0.516 Chirality : 0.049 0.449 31276 Planarity : 0.008 0.156 13958 Dihedral : 26.700 179.749 82055 Min Nonbonded Distance : 1.892 Molprobity Statistics. All-atom Clashscore : 25.85 Ramachandran Plot: Outliers : 3.55 % Allowed : 16.60 % Favored : 79.85 % Rotamer: Outliers : 6.88 % Allowed : 14.71 % Favored : 78.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.75 % Twisted General : 0.64 % 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: -4.26 (0.09), residues: 6536 helix: -1.80 (0.10), residues: 1896 sheet: -3.39 (0.14), residues: 893 loop : -3.38 (0.09), residues: 3747 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.003 TRP c 172 HIS 0.028 0.003 HIS B 272 PHE 0.058 0.004 PHE B 533 TYR 0.050 0.003 TYR Q 59 ARG 0.014 0.001 ARG m 70 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2294 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 371 poor density : 1923 time to evaluate : 6.554 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 9 ARG cc_start: 0.8146 (ttp-110) cc_final: 0.7731 (ttm110) REVERT: 1 22 ARG cc_start: 0.7002 (mmt90) cc_final: 0.6745 (mmm-85) REVERT: 1 33 LYS cc_start: 0.7631 (mmmt) cc_final: 0.7300 (mtmt) REVERT: 1 36 GLN cc_start: 0.6712 (OUTLIER) cc_final: 0.6448 (tt0) REVERT: 3 13 PRO cc_start: 0.6581 (Cg_endo) cc_final: 0.6182 (Cg_exo) REVERT: 3 35 MET cc_start: 0.5909 (tmm) cc_final: 0.5073 (mmp) REVERT: 3 48 MET cc_start: 0.4668 (ppp) cc_final: 0.2349 (ttt) REVERT: 3 112 MET cc_start: 0.7236 (tpt) cc_final: 0.7008 (tpt) REVERT: F 10 LEU cc_start: 0.7671 (tt) cc_final: 0.7261 (mp) REVERT: F 21 ARG cc_start: 0.8037 (ptp90) cc_final: 0.6974 (ppt170) REVERT: F 57 PHE cc_start: 0.8321 (t80) cc_final: 0.8114 (t80) REVERT: F 143 GLU cc_start: 0.8402 (tm-30) cc_final: 0.7910 (pp20) REVERT: F 150 SER cc_start: 0.8891 (t) cc_final: 0.8540 (m) REVERT: F 154 LEU cc_start: 0.8484 (tt) cc_final: 0.8175 (pp) REVERT: F 157 ARG cc_start: 0.8581 (ttp-170) cc_final: 0.8223 (ttp-170) REVERT: F 175 ARG cc_start: 0.8416 (ttp-170) cc_final: 0.7901 (mmm-85) REVERT: F 210 SER cc_start: 0.7871 (t) cc_final: 0.7513 (m) REVERT: F 220 ASP cc_start: 0.8780 (m-30) cc_final: 0.8426 (m-30) REVERT: G 10 PHE cc_start: 0.6059 (OUTLIER) cc_final: 0.5575 (m-80) REVERT: G 59 ARG cc_start: 0.4215 (ttm110) cc_final: 0.3929 (ttm110) REVERT: G 101 LEU cc_start: 0.8163 (tt) cc_final: 0.7488 (mp) REVERT: G 104 GLN cc_start: 0.7155 (mm-40) cc_final: 0.6817 (tt0) REVERT: G 106 VAL cc_start: 0.8049 (m) cc_final: 0.7826 (p) REVERT: G 108 ASN cc_start: 0.7288 (t0) cc_final: 0.6942 (t0) REVERT: G 118 GLN cc_start: 0.7656 (mt0) cc_final: 0.7306 (mp10) REVERT: G 122 GLU cc_start: 0.7936 (mt-10) cc_final: 0.7199 (pp20) REVERT: G 127 ARG cc_start: 0.8178 (mtt180) cc_final: 0.7886 (tpt170) REVERT: G 128 PHE cc_start: 0.6393 (p90) cc_final: 0.6128 (p90) REVERT: G 166 GLU cc_start: 0.7412 (tp30) cc_final: 0.6889 (tp30) REVERT: G 167 TRP cc_start: 0.7010 (p-90) cc_final: 0.6775 (p-90) REVERT: G 193 TYR cc_start: 0.7593 (m-80) cc_final: 0.6616 (m-80) REVERT: H 26 CYS cc_start: 0.8123 (OUTLIER) cc_final: 0.7850 (t) REVERT: H 77 ASN cc_start: 0.8653 (m110) cc_final: 0.8268 (m110) REVERT: H 85 LYS cc_start: 0.8500 (ttpp) cc_final: 0.7846 (mtmm) REVERT: H 92 VAL cc_start: 0.8147 (t) cc_final: 0.7841 (t) REVERT: H 129 ASN cc_start: 0.6674 (m-40) cc_final: 0.6203 (m-40) REVERT: H 159 ARG cc_start: 0.9065 (tpp80) cc_final: 0.8370 (mtp180) REVERT: H 182 LYS cc_start: 0.7702 (mttt) cc_final: 0.7477 (mmtt) REVERT: H 184 LYS cc_start: 0.6660 (tptt) cc_final: 0.6222 (tppt) REVERT: H 185 PHE cc_start: 0.5128 (t80) cc_final: 0.4850 (t80) REVERT: H 194 LEU cc_start: 0.8716 (mp) cc_final: 0.8322 (pp) REVERT: I 12 LEU cc_start: 0.7269 (tp) cc_final: 0.7035 (tp) REVERT: I 32 VAL cc_start: 0.8983 (t) cc_final: 0.8526 (p) REVERT: I 36 ASP cc_start: 0.7516 (p0) cc_final: 0.7262 (p0) REVERT: I 40 ARG cc_start: 0.7884 (ttt90) cc_final: 0.6840 (ttp-170) REVERT: I 47 LYS cc_start: 0.8174 (mtmm) cc_final: 0.7543 (mttt) REVERT: I 119 LEU cc_start: 0.7960 (mm) cc_final: 0.7727 (pp) REVERT: I 144 THR cc_start: 0.7327 (m) cc_final: 0.7008 (p) REVERT: I 150 ARG cc_start: 0.8461 (tpp-160) cc_final: 0.8176 (tpp80) REVERT: J 3 ARG cc_start: 0.6424 (ttm110) cc_final: 0.6080 (ptp90) REVERT: J 62 TRP cc_start: 0.5810 (t60) cc_final: 0.5088 (t60) REVERT: J 67 MET cc_start: 0.5263 (ptm) cc_final: 0.4930 (ptm) REVERT: J 69 GLU cc_start: 0.5972 (pm20) cc_final: 0.5014 (mt-10) REVERT: K 63 LYS cc_start: 0.8680 (mmmt) cc_final: 0.8381 (mttt) REVERT: K 90 GLU cc_start: 0.7385 (mm-30) cc_final: 0.6983 (mm-30) REVERT: K 109 ASN cc_start: 0.6706 (m-40) cc_final: 0.6504 (m-40) REVERT: L 1 MET cc_start: 0.6471 (ttp) cc_final: 0.5752 (ppp) REVERT: L 2 LEU cc_start: 0.8047 (mt) cc_final: 0.7586 (mp) REVERT: L 32 LYS cc_start: 0.9069 (mtmm) cc_final: 0.8734 (mtmm) REVERT: L 42 GLU cc_start: 0.8493 (mm-30) cc_final: 0.8145 (mm-30) REVERT: L 79 VAL cc_start: 0.6946 (t) cc_final: 0.6653 (t) REVERT: L 82 HIS cc_start: 0.6632 (t70) cc_final: 0.6261 (t-90) REVERT: L 127 LEU cc_start: 0.7144 (tt) cc_final: 0.6916 (mp) REVERT: M 95 LYS cc_start: 0.8514 (mmmt) cc_final: 0.7969 (pttt) REVERT: M 101 PHE cc_start: 0.5610 (m-80) cc_final: 0.5304 (m-80) REVERT: M 118 LYS cc_start: 0.6780 (mmmt) cc_final: 0.6374 (ttmm) REVERT: N 17 ASP cc_start: 0.7998 (m-30) cc_final: 0.7633 (t0) REVERT: N 22 LYS cc_start: 0.8692 (mmtp) cc_final: 0.8219 (ptpt) REVERT: N 46 ARG cc_start: 0.4967 (mpt180) cc_final: 0.4756 (mpt180) REVERT: N 86 MET cc_start: 0.7768 (ttm) cc_final: 0.7559 (ppp) REVERT: O 55 LYS cc_start: 0.7981 (mtpt) cc_final: 0.7770 (mttt) REVERT: O 119 CYS cc_start: 0.7346 (p) cc_final: 0.6866 (m) REVERT: P 7 ILE cc_start: 0.6988 (mm) cc_final: 0.6625 (mm) REVERT: P 8 ASN cc_start: 0.7607 (t0) cc_final: 0.7388 (t0) REVERT: P 38 THR cc_start: 0.6679 (t) cc_final: 0.6329 (p) REVERT: P 47 LYS cc_start: 0.7949 (pttm) cc_final: 0.7661 (tptm) REVERT: P 53 ARG cc_start: 0.7009 (mtm-85) cc_final: 0.6141 (mtm-85) REVERT: P 59 ARG cc_start: 0.8208 (ttm-80) cc_final: 0.7973 (mtp85) REVERT: P 86 ARG cc_start: 0.6873 (ptt180) cc_final: 0.6668 (ttp80) REVERT: P 114 LYS cc_start: 0.8455 (mtpt) cc_final: 0.7911 (mtmt) REVERT: Q 65 LYS cc_start: 0.5403 (mmtm) cc_final: 0.4760 (mptt) REVERT: Q 66 LEU cc_start: 0.6834 (OUTLIER) cc_final: 0.6625 (pt) REVERT: Q 71 ARG cc_start: 0.7482 (ttp80) cc_final: 0.7221 (ttp80) REVERT: Q 77 ASN cc_start: 0.8268 (t0) cc_final: 0.8027 (t0) REVERT: Q 114 ARG cc_start: 0.6204 (mtt-85) cc_final: 0.5109 (ptm160) REVERT: R 21 TYR cc_start: 0.6149 (p90) cc_final: 0.5901 (p90) REVERT: S 7 GLU cc_start: 0.8240 (OUTLIER) cc_final: 0.7818 (mp0) REVERT: S 58 MET cc_start: 0.8439 (ttm) cc_final: 0.8150 (mtt) REVERT: T 11 SER cc_start: 0.8606 (p) cc_final: 0.8151 (t) REVERT: T 60 LEU cc_start: 0.8338 (OUTLIER) cc_final: 0.8040 (mm) REVERT: T 62 VAL cc_start: 0.7532 (p) cc_final: 0.7243 (p) REVERT: T 65 GLN cc_start: 0.7337 (mm110) cc_final: 0.6841 (tm-30) REVERT: U 45 HIS cc_start: 0.7909 (t-90) cc_final: 0.7591 (t-90) REVERT: U 78 GLU cc_start: 0.7641 (tp30) cc_final: 0.6764 (tm-30) REVERT: U 93 GLN cc_start: 0.8676 (mm-40) cc_final: 0.8365 (mm-40) REVERT: U 95 TYR cc_start: 0.7039 (m-10) cc_final: 0.6495 (m-10) REVERT: V 63 GLN cc_start: 0.6518 (mm110) cc_final: 0.6019 (mp10) REVERT: W 17 GLU cc_start: 0.6839 (tm-30) cc_final: 0.6606 (tm-30) REVERT: W 28 LYS cc_start: 0.5356 (OUTLIER) cc_final: 0.4767 (pptt) REVERT: W 55 LYS cc_start: 0.6862 (OUTLIER) cc_final: 0.6243 (mptt) REVERT: W 80 TYR cc_start: -0.1843 (t80) cc_final: -0.2057 (t80) REVERT: X 36 LEU cc_start: 0.8757 (mt) cc_final: 0.8529 (mt) REVERT: X 45 GLN cc_start: 0.7500 (mm-40) cc_final: 0.7257 (mm-40) REVERT: X 83 ARG cc_start: 0.7961 (ttt180) cc_final: 0.7704 (tpp-160) REVERT: X 86 ARG cc_start: 0.8469 (ptp-170) cc_final: 0.8069 (ttp-110) REVERT: X 90 GLN cc_start: 0.7786 (mt0) cc_final: 0.7023 (tp40) REVERT: X 91 LEU cc_start: 0.7829 (mm) cc_final: 0.7566 (mm) REVERT: a 16 MET cc_start: 0.6157 (mtp) cc_final: 0.5952 (mtm) REVERT: a 38 LYS cc_start: 0.7261 (mttm) cc_final: 0.7044 (mttp) REVERT: a 70 TRP cc_start: 0.8451 (p90) cc_final: 0.7618 (p90) REVERT: a 75 ILE cc_start: 0.8704 (mt) cc_final: 0.8316 (mp) REVERT: a 116 GLN cc_start: 0.8063 (tt0) cc_final: 0.7407 (tp-100) REVERT: a 166 GLN cc_start: 0.6924 (tp-100) cc_final: 0.5448 (mm-40) REVERT: a 176 ARG cc_start: 0.7115 (tpp-160) cc_final: 0.6640 (tpp80) REVERT: a 190 TYR cc_start: 0.6894 (m-10) cc_final: 0.6330 (m-10) REVERT: a 259 THR cc_start: 0.6436 (OUTLIER) cc_final: 0.5965 (p) REVERT: a 261 LYS cc_start: 0.6778 (mttt) cc_final: 0.5938 (ptmt) REVERT: b 19 ARG cc_start: 0.4913 (ttp80) cc_final: 0.4322 (ttp80) REVERT: b 58 ARG cc_start: 0.7670 (ttm110) cc_final: 0.7348 (ttm110) REVERT: b 73 GLU cc_start: 0.4915 (tm-30) cc_final: 0.4487 (tm-30) REVERT: b 107 THR cc_start: 0.8127 (m) cc_final: 0.7798 (t) REVERT: b 117 MET cc_start: 0.8603 (mmm) cc_final: 0.8225 (tpp) REVERT: b 135 HIS cc_start: 0.4578 (OUTLIER) cc_final: 0.3668 (t70) REVERT: b 156 MET cc_start: 0.8370 (tpp) cc_final: 0.7216 (ttm) REVERT: b 174 ASP cc_start: 0.7286 (t0) cc_final: 0.7081 (t0) REVERT: c 35 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7180 (mt-10) REVERT: c 40 GLN cc_start: 0.6667 (tt0) cc_final: 0.6415 (tt0) REVERT: c 142 TRP cc_start: 0.7624 (t-100) cc_final: 0.7380 (t-100) REVERT: c 161 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7933 (mp0) REVERT: c 165 ARG cc_start: 0.6774 (ptm-80) cc_final: 0.6333 (mtp180) REVERT: c 185 ASP cc_start: 0.8596 (m-30) cc_final: 0.8242 (m-30) REVERT: c 188 ARG cc_start: 0.7406 (ptt90) cc_final: 0.5865 (ptp-170) REVERT: c 195 ASP cc_start: 0.4346 (m-30) cc_final: 0.3287 (m-30) REVERT: c 196 LEU cc_start: 0.6158 (mt) cc_final: 0.5778 (mm) REVERT: c 197 ASP cc_start: 0.6160 (OUTLIER) cc_final: 0.5888 (t0) REVERT: c 199 TRP cc_start: 0.7406 (m100) cc_final: 0.7133 (m100) REVERT: d 25 TYR cc_start: 0.8142 (t80) cc_final: 0.6211 (m-80) REVERT: d 26 GLN cc_start: 0.5900 (tt0) cc_final: 0.5500 (tt0) REVERT: d 49 ASP cc_start: 0.5944 (m-30) cc_final: 0.5191 (p0) REVERT: d 101 ILE cc_start: 0.7744 (tt) cc_final: 0.7527 (tp) REVERT: d 111 LEU cc_start: 0.8429 (OUTLIER) cc_final: 0.7879 (mt) REVERT: d 118 ARG cc_start: 0.6744 (ptt90) cc_final: 0.6396 (ppt90) REVERT: f 13 TRP cc_start: 0.8004 (m-90) cc_final: 0.7323 (m100) REVERT: f 19 GLU cc_start: 0.8067 (tt0) cc_final: 0.7413 (mt-10) REVERT: f 56 ASN cc_start: 0.8464 (m-40) cc_final: 0.8112 (m-40) REVERT: f 60 ILE cc_start: 0.8993 (mm) cc_final: 0.8620 (mm) REVERT: f 68 GLU cc_start: 0.7420 (mt-10) cc_final: 0.7127 (mt-10) REVERT: f 73 THR cc_start: 0.7136 (p) cc_final: 0.6766 (t) REVERT: g 8 LEU cc_start: 0.5068 (OUTLIER) cc_final: 0.4835 (tt) REVERT: g 25 LEU cc_start: 0.7415 (tt) cc_final: 0.6995 (tp) REVERT: g 35 VAL cc_start: 0.8744 (p) cc_final: 0.8447 (t) REVERT: g 68 GLU cc_start: 0.8337 (pt0) cc_final: 0.7902 (pt0) REVERT: g 75 SER cc_start: 0.7928 (p) cc_final: 0.7655 (m) REVERT: g 102 VAL cc_start: 0.5975 (OUTLIER) cc_final: 0.5398 (t) REVERT: g 108 GLU cc_start: 0.7698 (tp30) cc_final: 0.6729 (tp30) REVERT: h 13 ASN cc_start: 0.7961 (p0) cc_final: 0.7596 (p0) REVERT: h 74 GLU cc_start: 0.5977 (tp30) cc_final: 0.5591 (tp30) REVERT: i 12 GLN cc_start: 0.8677 (tp40) cc_final: 0.8244 (tt0) REVERT: i 17 LEU cc_start: 0.7391 (mp) cc_final: 0.7190 (mp) REVERT: i 38 GLU cc_start: 0.7854 (mp0) cc_final: 0.7433 (mp0) REVERT: i 54 MET cc_start: 0.7550 (mmt) cc_final: 0.7294 (mmp) REVERT: i 76 LYS cc_start: 0.8019 (pttp) cc_final: 0.7761 (ttmt) REVERT: i 91 GLU cc_start: 0.7547 (pm20) cc_final: 0.7303 (pm20) REVERT: i 133 ARG cc_start: 0.5900 (ptt-90) cc_final: 0.5693 (ptt180) REVERT: j 31 HIS cc_start: 0.7526 (m-70) cc_final: 0.7174 (m170) REVERT: j 73 VAL cc_start: 0.7275 (m) cc_final: 0.7056 (p) REVERT: j 88 ARG cc_start: 0.8351 (ttm110) cc_final: 0.7828 (ttm110) REVERT: j 102 GLU cc_start: 0.7845 (tp30) cc_final: 0.7606 (tp30) REVERT: j 103 ARG cc_start: 0.7451 (mtt90) cc_final: 0.7052 (mmm-85) REVERT: j 107 ASP cc_start: 0.5485 (p0) cc_final: 0.5094 (p0) REVERT: j 115 GLU cc_start: 0.7389 (pm20) cc_final: 0.7074 (pm20) REVERT: k 33 LYS cc_start: 0.7758 (mttt) cc_final: 0.6910 (ptpp) REVERT: k 64 GLU cc_start: 0.8889 (tp30) cc_final: 0.8588 (tp30) REVERT: k 107 GLU cc_start: 0.6399 (tm-30) cc_final: 0.5998 (pp20) REVERT: l 16 ARG cc_start: 0.8190 (tpp80) cc_final: 0.7980 (mtm180) REVERT: l 26 ASP cc_start: 0.6727 (t70) cc_final: 0.6437 (t70) REVERT: l 36 GLU cc_start: 0.7559 (mt-10) cc_final: 0.6946 (tt0) REVERT: l 43 GLN cc_start: 0.8583 (pm20) cc_final: 0.8291 (mm110) REVERT: l 76 PHE cc_start: 0.5408 (OUTLIER) cc_final: 0.5184 (t80) REVERT: m 25 TRP cc_start: 0.6616 (t-100) cc_final: 0.5905 (t-100) REVERT: m 28 ARG cc_start: 0.8150 (OUTLIER) cc_final: 0.7711 (ttp-170) REVERT: m 30 LYS cc_start: 0.7308 (mttp) cc_final: 0.6914 (mmtt) REVERT: m 85 LYS cc_start: 0.8302 (tttt) cc_final: 0.7861 (mttt) REVERT: m 111 GLU cc_start: 0.8893 (pt0) cc_final: 0.8110 (tp30) REVERT: n 21 ARG cc_start: 0.8442 (mtt-85) cc_final: 0.7853 (mtt-85) REVERT: n 23 GLU cc_start: 0.6804 (tt0) cc_final: 0.5836 (tt0) REVERT: n 76 LYS cc_start: 0.5844 (mmtt) cc_final: 0.5042 (mmtt) REVERT: o 12 ILE cc_start: 0.7734 (OUTLIER) cc_final: 0.7141 (mp) REVERT: o 57 ASN cc_start: 0.7939 (m-40) cc_final: 0.7570 (t0) REVERT: o 77 ASP cc_start: 0.6238 (t0) cc_final: 0.5948 (t0) REVERT: o 98 LYS cc_start: 0.5227 (tttm) cc_final: 0.4759 (mttp) REVERT: p 76 ARG cc_start: 0.7477 (tpp-160) cc_final: 0.7152 (mtm110) REVERT: q 29 GLU cc_start: 0.7667 (mt-10) cc_final: 0.7337 (mp0) REVERT: q 50 ARG cc_start: 0.8743 (ttp80) cc_final: 0.8435 (tpm170) REVERT: q 54 LYS cc_start: 0.7498 (mmmt) cc_final: 0.7191 (mmtt) REVERT: q 63 LYS cc_start: 0.8250 (mttt) cc_final: 0.7648 (mtmt) REVERT: q 68 HIS cc_start: 0.6073 (t-170) cc_final: 0.5861 (t-170) REVERT: q 84 ARG cc_start: 0.5396 (ptt90) cc_final: 0.5111 (ptt90) REVERT: q 87 LYS cc_start: 0.7367 (mmmt) cc_final: 0.6522 (mttt) REVERT: r 4 ARG cc_start: 0.6204 (ttm170) cc_final: 0.4747 (ttm170) REVERT: r 6 LYS cc_start: 0.7600 (tttt) cc_final: 0.7397 (ttmm) REVERT: r 72 ARG cc_start: 0.4368 (ptt180) cc_final: 0.3884 (ptt-90) REVERT: s 17 GLN cc_start: 0.7035 (mm-40) cc_final: 0.6487 (mm-40) REVERT: s 64 ASP cc_start: 0.7519 (m-30) cc_final: 0.7293 (m-30) REVERT: t 22 GLU cc_start: 0.8420 (mm-30) cc_final: 0.8207 (tp30) REVERT: t 26 GLU cc_start: 0.7967 (tt0) cc_final: 0.7658 (tp30) REVERT: t 29 GLU cc_start: 0.8636 (mm-30) cc_final: 0.8376 (mt-10) REVERT: t 30 LEU cc_start: 0.8216 (mt) cc_final: 0.7821 (mt) REVERT: t 60 ASN cc_start: 0.7348 (t0) cc_final: 0.6794 (t0) REVERT: t 62 LYS cc_start: 0.6597 (mtpp) cc_final: 0.6303 (tmtt) REVERT: u 24 LYS cc_start: 0.6901 (tppt) cc_final: 0.6661 (ttmm) REVERT: u 48 GLU cc_start: 0.8563 (pt0) cc_final: 0.8261 (mm-30) REVERT: v 22 ILE cc_start: 0.0472 (OUTLIER) cc_final: 0.0123 (mt) REVERT: v 32 TYR cc_start: 0.5923 (p90) cc_final: 0.5449 (p90) REVERT: w 35 GLU cc_start: 0.8318 (OUTLIER) cc_final: 0.8038 (mt-10) REVERT: x 12 GLU cc_start: 0.6587 (tt0) cc_final: 0.6283 (tm-30) REVERT: x 26 ASN cc_start: 0.6135 (OUTLIER) cc_final: 0.5599 (t0) REVERT: x 36 LEU cc_start: 0.7830 (mt) cc_final: 0.7621 (mt) REVERT: x 43 CYS cc_start: 0.6736 (m) cc_final: 0.6428 (p) REVERT: x 44 ARG cc_start: 0.8582 (mtt90) cc_final: 0.8249 (mtm180) REVERT: y 41 ARG cc_start: 0.6181 (ttm170) cc_final: 0.5717 (mmt90) REVERT: z 44 LYS cc_start: 0.6391 (mmtt) cc_final: 0.5730 (mmtt) REVERT: B 38 ASP cc_start: 0.3469 (p0) cc_final: 0.3109 (p0) REVERT: B 45 PHE cc_start: 0.6055 (OUTLIER) cc_final: 0.4969 (t80) REVERT: B 322 LYS cc_start: 0.4565 (OUTLIER) cc_final: 0.3101 (pttm) REVERT: B 360 ARG cc_start: 0.5155 (ttm170) cc_final: 0.4617 (ttm-80) REVERT: B 431 LYS cc_start: 0.5554 (OUTLIER) cc_final: 0.4268 (tttm) REVERT: B 506 PHE cc_start: 0.1911 (OUTLIER) cc_final: 0.1602 (m-80) REVERT: B 509 HIS cc_start: 0.2210 (OUTLIER) cc_final: 0.1596 (p-80) outliers start: 371 outliers final: 158 residues processed: 2119 average time/residue: 1.4282 time to fit residues: 5091.5357 Evaluate side-chains 1739 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 1556 time to evaluate : 6.685 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 36 GLN Chi-restraints excluded: chain 3 residue 55 VAL Chi-restraints excluded: chain 3 residue 56 GLU Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 101 TRP Chi-restraints excluded: chain F residue 58 ILE Chi-restraints excluded: chain F residue 132 LYS Chi-restraints excluded: chain F residue 146 GLN Chi-restraints excluded: chain G residue 10 PHE Chi-restraints excluded: chain G residue 15 THR Chi-restraints excluded: chain G residue 42 LEU Chi-restraints excluded: chain G residue 186 PHE Chi-restraints excluded: chain G residue 192 THR Chi-restraints excluded: chain H residue 26 CYS Chi-restraints excluded: chain H residue 31 CYS Chi-restraints excluded: chain H residue 53 ASP Chi-restraints excluded: chain H residue 125 HIS Chi-restraints excluded: chain H residue 199 ASN Chi-restraints excluded: chain I residue 118 ILE Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 129 VAL Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 114 TYR Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 55 LYS Chi-restraints excluded: chain N residue 92 THR Chi-restraints excluded: chain O residue 57 THR Chi-restraints excluded: chain O residue 108 ILE Chi-restraints excluded: chain P residue 37 CYS Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 104 ARG Chi-restraints excluded: chain Q residue 105 THR Chi-restraints excluded: chain R residue 25 VAL Chi-restraints excluded: chain R residue 32 SER Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 40 CYS Chi-restraints excluded: chain R residue 43 CYS Chi-restraints excluded: chain S residue 7 GLU Chi-restraints excluded: chain S residue 18 PHE Chi-restraints excluded: chain S residue 40 SER Chi-restraints excluded: chain S residue 42 HIS Chi-restraints excluded: chain S residue 46 HIS Chi-restraints excluded: chain T residue 40 ASP Chi-restraints excluded: chain T residue 60 LEU Chi-restraints excluded: chain U residue 16 GLN Chi-restraints excluded: chain U residue 59 ILE Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 70 ILE Chi-restraints excluded: chain V residue 79 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain W residue 4 SER Chi-restraints excluded: chain W residue 21 GLU Chi-restraints excluded: chain W residue 25 LYS Chi-restraints excluded: chain W residue 28 LYS Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 32 LYS Chi-restraints excluded: chain W residue 36 ARG Chi-restraints excluded: chain W residue 45 VAL Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 55 LYS Chi-restraints excluded: chain W residue 66 MET Chi-restraints excluded: chain W residue 77 THR Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 171 ILE Chi-restraints excluded: chain a residue 106 ILE Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 206 LEU Chi-restraints excluded: chain a residue 221 VAL Chi-restraints excluded: chain a residue 242 ARG Chi-restraints excluded: chain a residue 259 THR Chi-restraints excluded: chain b residue 5 LEU Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 45 THR Chi-restraints excluded: chain b residue 48 GLN Chi-restraints excluded: chain b residue 135 HIS Chi-restraints excluded: chain b residue 176 ILE Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 50 SER Chi-restraints excluded: chain c residue 65 TRP Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 197 ASP Chi-restraints excluded: chain d residue 60 LEU Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 64 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 86 MET Chi-restraints excluded: chain d residue 100 TRP Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 131 TYR Chi-restraints excluded: chain e residue 19 VAL Chi-restraints excluded: chain e residue 76 VAL Chi-restraints excluded: chain e residue 148 ILE Chi-restraints excluded: chain f residue 30 ILE Chi-restraints excluded: chain f residue 38 HIS Chi-restraints excluded: chain f residue 58 ASP Chi-restraints excluded: chain g residue 8 LEU Chi-restraints excluded: chain g residue 52 VAL Chi-restraints excluded: chain g residue 77 ILE Chi-restraints excluded: chain g residue 102 VAL Chi-restraints excluded: chain g residue 114 ILE Chi-restraints excluded: chain h residue 62 LEU Chi-restraints excluded: chain h residue 115 LEU Chi-restraints excluded: chain h residue 126 VAL Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain i residue 131 ILE Chi-restraints excluded: chain j residue 3 HIS Chi-restraints excluded: chain j residue 37 THR Chi-restraints excluded: chain j residue 79 LEU Chi-restraints excluded: chain j residue 100 LEU Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 63 THR Chi-restraints excluded: chain l residue 50 ILE Chi-restraints excluded: chain l residue 52 ILE Chi-restraints excluded: chain l residue 76 PHE Chi-restraints excluded: chain l residue 104 ASN Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 47 TYR Chi-restraints excluded: chain n residue 20 LEU Chi-restraints excluded: chain n residue 64 HIS Chi-restraints excluded: chain o residue 12 ILE Chi-restraints excluded: chain o residue 36 LEU Chi-restraints excluded: chain o residue 45 TYR Chi-restraints excluded: chain o residue 105 VAL Chi-restraints excluded: chain p residue 9 LEU Chi-restraints excluded: chain q residue 23 ARG Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 14 LYS Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 87 ASP Chi-restraints excluded: chain r residue 163 LEU Chi-restraints excluded: chain s residue 63 VAL Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain u residue 9 VAL Chi-restraints excluded: chain v residue 22 ILE Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 46 GLN Chi-restraints excluded: chain w residue 35 GLU Chi-restraints excluded: chain x residue 26 ASN Chi-restraints excluded: chain x residue 52 VAL Chi-restraints excluded: chain y residue 37 LYS Chi-restraints excluded: chain z residue 17 THR Chi-restraints excluded: chain z residue 31 HIS Chi-restraints excluded: chain z residue 52 LYS Chi-restraints excluded: chain z residue 60 LEU Chi-restraints excluded: chain B residue 27 ASP Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 45 PHE Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 189 LYS Chi-restraints excluded: chain B residue 215 LEU Chi-restraints excluded: chain B residue 242 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 250 LEU Chi-restraints excluded: chain B residue 294 PHE Chi-restraints excluded: chain B residue 305 LEU Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 330 LEU Chi-restraints excluded: chain B residue 331 THR Chi-restraints excluded: chain B residue 336 SER Chi-restraints excluded: chain B residue 346 CYS Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 352 LEU Chi-restraints excluded: chain B residue 361 LEU Chi-restraints excluded: chain B residue 369 LEU Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 416 THR Chi-restraints excluded: chain B residue 431 LYS Chi-restraints excluded: chain B residue 440 TYR Chi-restraints excluded: chain B residue 467 LEU Chi-restraints excluded: chain B residue 496 VAL Chi-restraints excluded: chain B residue 506 PHE Chi-restraints excluded: chain B residue 509 HIS Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 545 ILE Chi-restraints excluded: chain B residue 589 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1105 random chunks: chunk 557 optimal weight: 9.9990 chunk 311 optimal weight: 10.0000 chunk 835 optimal weight: 5.9990 chunk 683 optimal weight: 3.9990 chunk 276 optimal weight: 8.9990 chunk 1005 optimal weight: 0.9990 chunk 1085 optimal weight: 6.9990 chunk 895 optimal weight: 0.9990 chunk 996 optimal weight: 0.7980 chunk 342 optimal weight: 9.9990 chunk 806 optimal weight: 0.2980 overall best weight: 1.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 95 GLN G 37 GLN ** G 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 103 ASN H 199 ASN ** K 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 3 GLN ** P 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 106 ASN R 52 GLN S 28 GLN ** S 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 26 GLN ** W 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 57 HIS W 69 HIS Z 57 ASN ** Z 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 87 ASN a 203 ASN ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 135 HIS ** c 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 204 ASN d 26 GLN f 38 HIS ** f 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 31 HIS j 61 HIS k 38 GLN o 34 ASN p 31 HIS p 58 HIS ** r 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 73 GLN t 38 GLN v 47 GLN x 32 ASN ** B 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 209 GLN B 437 ASN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6458 moved from start: 0.3810 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.137 165987 Z= 0.233 Angle : 0.852 13.831 247561 Z= 0.429 Chirality : 0.043 0.417 31276 Planarity : 0.007 0.151 13958 Dihedral : 26.282 179.876 81916 Min Nonbonded Distance : 1.952 Molprobity Statistics. All-atom Clashscore : 22.91 Ramachandran Plot: Outliers : 2.91 % Allowed : 17.58 % Favored : 79.51 % Rotamer: Outliers : 6.77 % Allowed : 19.57 % Favored : 73.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.46 % Twisted General : 0.38 % 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: -3.98 (0.09), residues: 6536 helix: -1.26 (0.11), residues: 1909 sheet: -3.00 (0.15), residues: 895 loop : -3.46 (0.09), residues: 3732 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP c 34 HIS 0.029 0.002 HIS f 38 PHE 0.035 0.003 PHE R 16 TYR 0.046 0.003 TYR x 39 ARG 0.017 0.001 ARG F 130 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2069 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 365 poor density : 1704 time to evaluate : 6.575 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 9 ARG cc_start: 0.8204 (ttp-110) cc_final: 0.7762 (ttm110) REVERT: 1 33 LYS cc_start: 0.7622 (mmmt) cc_final: 0.7320 (mtmt) REVERT: 3 48 MET cc_start: 0.4495 (ppp) cc_final: 0.1982 (ttt) REVERT: 3 56 GLU cc_start: 0.7956 (OUTLIER) cc_final: 0.7625 (tm-30) REVERT: 3 112 MET cc_start: 0.7045 (tpt) cc_final: 0.5574 (tpt) REVERT: 3 115 LEU cc_start: -0.3945 (OUTLIER) cc_final: -0.4458 (tt) REVERT: F 21 ARG cc_start: 0.8113 (ptp90) cc_final: 0.7054 (ppt170) REVERT: F 134 GLU cc_start: 0.6612 (mt-10) cc_final: 0.6395 (mt-10) REVERT: F 150 SER cc_start: 0.8831 (t) cc_final: 0.8429 (m) REVERT: F 154 LEU cc_start: 0.8461 (tt) cc_final: 0.8130 (pp) REVERT: F 157 ARG cc_start: 0.8605 (ttp-170) cc_final: 0.8236 (ttp-170) REVERT: F 175 ARG cc_start: 0.8432 (ttp-170) cc_final: 0.7925 (mmm-85) REVERT: F 220 ASP cc_start: 0.8742 (m-30) cc_final: 0.8483 (m-30) REVERT: G 10 PHE cc_start: 0.5986 (OUTLIER) cc_final: 0.5594 (m-80) REVERT: G 59 ARG cc_start: 0.4615 (ttm110) cc_final: 0.4189 (ttm110) REVERT: G 101 LEU cc_start: 0.8128 (tt) cc_final: 0.7470 (mp) REVERT: G 104 GLN cc_start: 0.7325 (mm-40) cc_final: 0.6894 (mp10) REVERT: G 108 ASN cc_start: 0.7471 (t0) cc_final: 0.7252 (t0) REVERT: G 118 GLN cc_start: 0.7693 (mt0) cc_final: 0.7203 (mp10) REVERT: G 122 GLU cc_start: 0.7788 (mt-10) cc_final: 0.7195 (pp20) REVERT: G 135 LYS cc_start: 0.8765 (tppt) cc_final: 0.8529 (tptp) REVERT: G 147 LYS cc_start: 0.7498 (mmtm) cc_final: 0.6817 (mmmm) REVERT: G 193 TYR cc_start: 0.7679 (m-80) cc_final: 0.6858 (m-80) REVERT: H 77 ASN cc_start: 0.8616 (m110) cc_final: 0.8098 (m110) REVERT: H 81 GLU cc_start: 0.8600 (mt-10) cc_final: 0.8310 (tp30) REVERT: H 85 LYS cc_start: 0.8443 (ttpp) cc_final: 0.7778 (mtmt) REVERT: H 129 ASN cc_start: 0.6861 (m-40) cc_final: 0.6403 (m-40) REVERT: H 159 ARG cc_start: 0.8884 (tpp80) cc_final: 0.8288 (ttm170) REVERT: H 194 LEU cc_start: 0.8664 (mp) cc_final: 0.8253 (pp) REVERT: I 12 LEU cc_start: 0.7280 (tp) cc_final: 0.7006 (tp) REVERT: I 32 VAL cc_start: 0.8903 (t) cc_final: 0.8495 (p) REVERT: I 36 ASP cc_start: 0.7514 (p0) cc_final: 0.7258 (p0) REVERT: I 40 ARG cc_start: 0.7823 (ttt90) cc_final: 0.6825 (ttp-170) REVERT: I 47 LYS cc_start: 0.7691 (mtmm) cc_final: 0.7246 (mttt) REVERT: I 66 MET cc_start: 0.7060 (tpp) cc_final: 0.6502 (tpp) REVERT: I 144 THR cc_start: 0.6576 (m) cc_final: 0.6264 (p) REVERT: I 150 ARG cc_start: 0.8617 (tpp-160) cc_final: 0.8412 (tpp80) REVERT: J 62 TRP cc_start: 0.5897 (t60) cc_final: 0.5301 (t60) REVERT: J 69 GLU cc_start: 0.5556 (pm20) cc_final: 0.4777 (mt-10) REVERT: J 89 MET cc_start: 0.4294 (OUTLIER) cc_final: 0.3890 (tmm) REVERT: K 63 LYS cc_start: 0.8749 (mmmt) cc_final: 0.8512 (mttt) REVERT: K 90 GLU cc_start: 0.6775 (mm-30) cc_final: 0.6550 (mm-30) REVERT: K 138 LYS cc_start: 0.5856 (OUTLIER) cc_final: 0.5181 (tptp) REVERT: L 1 MET cc_start: 0.6363 (ttp) cc_final: 0.5867 (ppp) REVERT: L 2 LEU cc_start: 0.8023 (mt) cc_final: 0.7584 (mp) REVERT: L 4 ASP cc_start: 0.8185 (OUTLIER) cc_final: 0.7708 (m-30) REVERT: L 9 MET cc_start: 0.8283 (ttp) cc_final: 0.7810 (tmm) REVERT: L 32 LYS cc_start: 0.9069 (mtmm) cc_final: 0.8721 (mtmt) REVERT: L 77 GLU cc_start: 0.8269 (tp30) cc_final: 0.7927 (tp30) REVERT: L 79 VAL cc_start: 0.6852 (t) cc_final: 0.6444 (p) REVERT: L 82 HIS cc_start: 0.6728 (t70) cc_final: 0.6388 (t-90) REVERT: L 126 LYS cc_start: 0.7650 (mmtt) cc_final: 0.7223 (ptpt) REVERT: L 127 LEU cc_start: 0.7445 (tt) cc_final: 0.7193 (mp) REVERT: L 133 LEU cc_start: 0.7866 (mt) cc_final: 0.7537 (tp) REVERT: M 95 LYS cc_start: 0.8447 (mmmt) cc_final: 0.8090 (ttpp) REVERT: M 101 PHE cc_start: 0.5912 (m-80) cc_final: 0.5224 (m-80) REVERT: M 118 LYS cc_start: 0.6860 (mmmt) cc_final: 0.6534 (ttmm) REVERT: N 17 ASP cc_start: 0.7923 (m-30) cc_final: 0.7689 (t0) REVERT: N 22 LYS cc_start: 0.8575 (mmtp) cc_final: 0.8071 (tmtt) REVERT: N 47 PHE cc_start: 0.6215 (p90) cc_final: 0.5271 (p90) REVERT: P 47 LYS cc_start: 0.7873 (pttm) cc_final: 0.7522 (tptm) REVERT: P 59 ARG cc_start: 0.8232 (ttm-80) cc_final: 0.7942 (mtp85) REVERT: P 114 LYS cc_start: 0.8365 (mtpt) cc_final: 0.7799 (mtmt) REVERT: Q 22 ILE cc_start: 0.8678 (mt) cc_final: 0.8428 (tp) REVERT: Q 29 ARG cc_start: 0.3505 (tpp80) cc_final: 0.2841 (tpp-160) REVERT: Q 64 TRP cc_start: 0.6605 (m100) cc_final: 0.6342 (m-10) REVERT: Q 65 LYS cc_start: 0.5694 (mmtm) cc_final: 0.5410 (mptt) REVERT: Q 71 ARG cc_start: 0.7510 (ttp80) cc_final: 0.7293 (ttp80) REVERT: Q 77 ASN cc_start: 0.8401 (t0) cc_final: 0.8100 (t0) REVERT: Q 106 ASN cc_start: 0.7145 (m110) cc_final: 0.6361 (m-40) REVERT: Q 114 ARG cc_start: 0.6298 (mtt-85) cc_final: 0.4616 (ptm160) REVERT: S 4 THR cc_start: 0.8304 (p) cc_final: 0.7641 (p) REVERT: S 7 GLU cc_start: 0.8360 (pt0) cc_final: 0.7932 (mp0) REVERT: S 54 ARG cc_start: 0.7674 (ttp80) cc_final: 0.7438 (ptm-80) REVERT: T 11 SER cc_start: 0.8487 (p) cc_final: 0.8055 (t) REVERT: T 25 ARG cc_start: 0.6802 (mtm-85) cc_final: 0.6580 (mtm180) REVERT: T 40 ASP cc_start: 0.7075 (OUTLIER) cc_final: 0.6334 (t70) REVERT: T 52 ASP cc_start: 0.7518 (t0) cc_final: 0.6935 (t70) REVERT: T 60 LEU cc_start: 0.8329 (OUTLIER) cc_final: 0.8049 (mm) REVERT: T 62 VAL cc_start: 0.7628 (OUTLIER) cc_final: 0.7351 (p) REVERT: T 65 GLN cc_start: 0.7433 (mm110) cc_final: 0.6892 (tm-30) REVERT: U 26 GLN cc_start: 0.8200 (mt0) cc_final: 0.7633 (mt0) REVERT: U 37 LYS cc_start: 0.7878 (mttm) cc_final: 0.6880 (tppt) REVERT: U 42 TYR cc_start: 0.6779 (m-10) cc_final: 0.6421 (m-10) REVERT: U 45 HIS cc_start: 0.7956 (t-90) cc_final: 0.7619 (t-90) REVERT: U 58 GLU cc_start: 0.7872 (pm20) cc_final: 0.7348 (pp20) REVERT: U 60 ILE cc_start: 0.7686 (mp) cc_final: 0.7115 (mt) REVERT: U 78 GLU cc_start: 0.7468 (tp30) cc_final: 0.6448 (tm-30) REVERT: U 82 MET cc_start: 0.7852 (mmm) cc_final: 0.7580 (mmp) REVERT: U 93 GLN cc_start: 0.8701 (mm-40) cc_final: 0.8367 (mm-40) REVERT: V 53 ARG cc_start: 0.6585 (mmm160) cc_final: 0.6266 (tpt170) REVERT: V 63 GLN cc_start: 0.6507 (mm110) cc_final: 0.5952 (mp10) REVERT: W 28 LYS cc_start: 0.5466 (OUTLIER) cc_final: 0.4929 (pptt) REVERT: W 55 LYS cc_start: 0.6830 (ptpt) cc_final: 0.6296 (mptt) REVERT: X 45 GLN cc_start: 0.7459 (mm-40) cc_final: 0.6924 (mm-40) REVERT: X 86 ARG cc_start: 0.8443 (ptp-170) cc_final: 0.7994 (ttp-110) REVERT: Z 130 ILE cc_start: 0.3403 (OUTLIER) cc_final: 0.2948 (tp) REVERT: a 39 LYS cc_start: 0.7752 (OUTLIER) cc_final: 0.7481 (mttm) REVERT: a 70 TRP cc_start: 0.8524 (p90) cc_final: 0.7999 (p90) REVERT: a 111 LEU cc_start: 0.7036 (OUTLIER) cc_final: 0.6612 (mp) REVERT: a 116 GLN cc_start: 0.8025 (tt0) cc_final: 0.7316 (tp-100) REVERT: a 143 HIS cc_start: 0.7412 (p-80) cc_final: 0.6989 (p-80) REVERT: a 166 GLN cc_start: 0.7090 (tp-100) cc_final: 0.6776 (mm-40) REVERT: a 257 LEU cc_start: 0.6673 (mt) cc_final: 0.6385 (mt) REVERT: a 259 THR cc_start: 0.6412 (OUTLIER) cc_final: 0.6017 (p) REVERT: a 260 ARG cc_start: 0.7783 (ptt-90) cc_final: 0.7292 (ptt90) REVERT: a 261 LYS cc_start: 0.6941 (mttt) cc_final: 0.6322 (ttmt) REVERT: b 19 ARG cc_start: 0.4924 (ttp80) cc_final: 0.4291 (ttp80) REVERT: b 27 LEU cc_start: 0.6575 (tt) cc_final: 0.6343 (tt) REVERT: b 58 ARG cc_start: 0.7391 (ttm110) cc_final: 0.6911 (ttm110) REVERT: b 64 LYS cc_start: 0.7967 (mttm) cc_final: 0.7109 (ttmm) REVERT: b 107 THR cc_start: 0.8232 (m) cc_final: 0.7993 (t) REVERT: b 133 LYS cc_start: 0.6256 (tttt) cc_final: 0.5697 (tttm) REVERT: b 152 LYS cc_start: 0.6021 (ttpp) cc_final: 0.5675 (tmtt) REVERT: c 35 GLU cc_start: 0.7992 (mt-10) cc_final: 0.7178 (mp0) REVERT: c 40 GLN cc_start: 0.6629 (tt0) cc_final: 0.6248 (tt0) REVERT: c 135 LYS cc_start: 0.7072 (ttmm) cc_final: 0.6854 (mmmt) REVERT: c 137 LYS cc_start: 0.7874 (mtpp) cc_final: 0.7585 (mtmm) REVERT: c 161 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7622 (mp0) REVERT: c 165 ARG cc_start: 0.6781 (ptm-80) cc_final: 0.6225 (mtp180) REVERT: c 185 ASP cc_start: 0.8675 (m-30) cc_final: 0.8284 (m-30) REVERT: c 188 ARG cc_start: 0.7162 (ptt90) cc_final: 0.5913 (ptt-90) REVERT: c 190 GLU cc_start: 0.7883 (tp30) cc_final: 0.7673 (tp30) REVERT: c 197 ASP cc_start: 0.6159 (OUTLIER) cc_final: 0.5882 (t0) REVERT: c 199 TRP cc_start: 0.7546 (m100) cc_final: 0.7196 (m100) REVERT: d 25 TYR cc_start: 0.7954 (t80) cc_final: 0.6129 (m-80) REVERT: d 49 ASP cc_start: 0.5621 (m-30) cc_final: 0.5370 (p0) REVERT: d 88 ILE cc_start: 0.1647 (OUTLIER) cc_final: 0.1281 (mt) REVERT: d 101 ILE cc_start: 0.7655 (OUTLIER) cc_final: 0.7407 (tp) REVERT: d 111 LEU cc_start: 0.8518 (OUTLIER) cc_final: 0.7954 (mt) REVERT: d 137 GLU cc_start: 0.7592 (tt0) cc_final: 0.7237 (mp0) REVERT: e 42 ARG cc_start: 0.8120 (ttm110) cc_final: 0.7895 (mtm110) REVERT: e 119 GLU cc_start: 0.8452 (tp30) cc_final: 0.7801 (pm20) REVERT: f 13 TRP cc_start: 0.8061 (m-90) cc_final: 0.7694 (m100) REVERT: f 19 GLU cc_start: 0.8219 (tt0) cc_final: 0.7415 (mt-10) REVERT: f 73 THR cc_start: 0.7377 (p) cc_final: 0.6924 (t) REVERT: g 25 LEU cc_start: 0.7378 (tt) cc_final: 0.6920 (tp) REVERT: g 68 GLU cc_start: 0.8125 (pt0) cc_final: 0.7733 (pt0) REVERT: g 91 LEU cc_start: 0.7457 (mt) cc_final: 0.7079 (mp) REVERT: h 13 ASN cc_start: 0.7903 (p0) cc_final: 0.7493 (p0) REVERT: h 70 GLN cc_start: 0.6044 (tt0) cc_final: 0.5545 (tp-100) REVERT: h 74 GLU cc_start: 0.6067 (tp30) cc_final: 0.5660 (tp30) REVERT: h 92 GLU cc_start: 0.6900 (mm-30) cc_final: 0.6206 (mm-30) REVERT: h 126 VAL cc_start: 0.7402 (OUTLIER) cc_final: 0.6910 (p) REVERT: h 128 HIS cc_start: 0.4638 (OUTLIER) cc_final: 0.4368 (p90) REVERT: i 12 GLN cc_start: 0.8584 (tp40) cc_final: 0.8132 (tt0) REVERT: i 74 TYR cc_start: 0.5466 (t80) cc_final: 0.5095 (t80) REVERT: i 91 GLU cc_start: 0.7187 (pm20) cc_final: 0.6863 (pm20) REVERT: i 133 ARG cc_start: 0.6270 (ptt-90) cc_final: 0.5886 (ptt180) REVERT: j 82 GLU cc_start: 0.7924 (tp30) cc_final: 0.7645 (tt0) REVERT: j 95 THR cc_start: 0.8428 (OUTLIER) cc_final: 0.8177 (p) REVERT: j 100 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8104 (mm) REVERT: j 102 GLU cc_start: 0.7836 (tp30) cc_final: 0.7618 (tp30) REVERT: j 103 ARG cc_start: 0.7537 (mtt90) cc_final: 0.7129 (mmm-85) REVERT: j 115 GLU cc_start: 0.7400 (pm20) cc_final: 0.7108 (pm20) REVERT: k 33 LYS cc_start: 0.7731 (mttt) cc_final: 0.6861 (ptpp) REVERT: l 2 ASN cc_start: 0.6603 (t0) cc_final: 0.6400 (t0) REVERT: l 26 ASP cc_start: 0.6735 (t70) cc_final: 0.6406 (t70) REVERT: l 36 GLU cc_start: 0.7391 (mt-10) cc_final: 0.6943 (tt0) REVERT: l 43 GLN cc_start: 0.8540 (pm20) cc_final: 0.8307 (tp40) REVERT: l 45 PHE cc_start: 0.8008 (t80) cc_final: 0.7771 (t80) REVERT: l 84 GLN cc_start: 0.7917 (tt0) cc_final: 0.7618 (tt0) REVERT: m 25 TRP cc_start: 0.6277 (t-100) cc_final: 0.5856 (t-100) REVERT: m 30 LYS cc_start: 0.7429 (mttp) cc_final: 0.7062 (mmtt) REVERT: m 85 LYS cc_start: 0.8395 (tttt) cc_final: 0.7728 (mttt) REVERT: m 111 GLU cc_start: 0.8939 (pt0) cc_final: 0.8134 (tp30) REVERT: n 2 PHE cc_start: 0.6693 (m-10) cc_final: 0.6466 (m-10) REVERT: n 23 GLU cc_start: 0.6635 (tt0) cc_final: 0.5789 (tt0) REVERT: n 24 LYS cc_start: 0.8559 (ptpp) cc_final: 0.8219 (pttt) REVERT: n 76 LYS cc_start: 0.5928 (mmtt) cc_final: 0.4440 (mmtt) REVERT: o 11 ARG cc_start: 0.6713 (ttm170) cc_final: 0.6456 (ttm170) REVERT: o 47 VAL cc_start: 0.7021 (OUTLIER) cc_final: 0.6804 (p) REVERT: o 77 ASP cc_start: 0.6256 (t0) cc_final: 0.6044 (t0) REVERT: o 96 ILE cc_start: 0.6672 (pt) cc_final: 0.6459 (pt) REVERT: p 73 ARG cc_start: 0.7235 (mtt180) cc_final: 0.7008 (tpp80) REVERT: q 29 GLU cc_start: 0.7680 (mt-10) cc_final: 0.7058 (mp0) REVERT: q 50 ARG cc_start: 0.8816 (ttp80) cc_final: 0.8504 (tpm170) REVERT: q 54 LYS cc_start: 0.7487 (mmmt) cc_final: 0.6974 (mmtt) REVERT: q 68 HIS cc_start: 0.6132 (t-170) cc_final: 0.5763 (t-170) REVERT: q 84 ARG cc_start: 0.5008 (ptt90) cc_final: 0.4728 (ptt-90) REVERT: q 86 ARG cc_start: 0.6810 (OUTLIER) cc_final: 0.6011 (ttt-90) REVERT: q 87 LYS cc_start: 0.7270 (mmmt) cc_final: 0.6703 (pttm) REVERT: q 94 LYS cc_start: 0.6258 (mttt) cc_final: 0.5522 (tttt) REVERT: r 13 GLU cc_start: 0.8004 (tp30) cc_final: 0.7383 (pm20) REVERT: r 37 VAL cc_start: 0.7776 (p) cc_final: 0.7537 (p) REVERT: s 17 GLN cc_start: 0.6832 (mm-40) cc_final: 0.6338 (mm-40) REVERT: t 22 GLU cc_start: 0.8477 (mm-30) cc_final: 0.8019 (tp30) REVERT: u 40 THR cc_start: 0.6772 (m) cc_final: 0.6536 (p) REVERT: u 48 GLU cc_start: 0.8542 (pt0) cc_final: 0.8237 (mm-30) REVERT: v 1 MET cc_start: 0.1766 (ttm) cc_final: 0.1211 (tpp) REVERT: v 32 TYR cc_start: 0.6122 (p90) cc_final: 0.5465 (p90) REVERT: w 35 GLU cc_start: 0.8593 (tt0) cc_final: 0.8367 (mt-10) REVERT: w 39 MET cc_start: 0.6932 (mmt) cc_final: 0.6687 (mmm) REVERT: x 12 GLU cc_start: 0.6765 (tt0) cc_final: 0.6495 (tm-30) REVERT: x 36 LEU cc_start: 0.7863 (mt) cc_final: 0.7661 (mt) REVERT: y 41 ARG cc_start: 0.6170 (ttm170) cc_final: 0.5820 (mmt90) REVERT: z 33 ASN cc_start: 0.8327 (m-40) cc_final: 0.8095 (m-40) REVERT: B 431 LYS cc_start: 0.5326 (OUTLIER) cc_final: 0.4822 (ttpp) REVERT: B 440 TYR cc_start: 0.3951 (OUTLIER) cc_final: 0.2235 (t80) REVERT: B 509 HIS cc_start: 0.2294 (OUTLIER) cc_final: 0.1847 (p-80) outliers start: 365 outliers final: 195 residues processed: 1902 average time/residue: 1.4032 time to fit residues: 4515.4342 Evaluate side-chains 1746 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 222 poor density : 1524 time to evaluate : 5.891 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 55 VAL Chi-restraints excluded: chain 3 residue 56 GLU Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 101 TRP Chi-restraints excluded: chain 3 residue 115 LEU Chi-restraints excluded: chain F residue 86 GLU Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 103 THR Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 10 PHE Chi-restraints excluded: chain G residue 42 LEU Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 170 GLN Chi-restraints excluded: chain G residue 186 PHE Chi-restraints excluded: chain G residue 192 THR Chi-restraints excluded: chain G residue 201 TYR Chi-restraints excluded: chain H residue 17 VAL Chi-restraints excluded: chain H residue 28 SER Chi-restraints excluded: chain H residue 88 VAL Chi-restraints excluded: chain H residue 125 HIS Chi-restraints excluded: chain I residue 6 PHE Chi-restraints excluded: chain I residue 56 GLN Chi-restraints excluded: chain I residue 76 ILE Chi-restraints excluded: chain I residue 89 ILE Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 89 MET Chi-restraints excluded: chain J residue 90 VAL Chi-restraints excluded: chain K residue 47 CYS Chi-restraints excluded: chain K residue 89 MET Chi-restraints excluded: chain K residue 138 LYS Chi-restraints excluded: chain L residue 4 ASP Chi-restraints excluded: chain L residue 19 VAL Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 78 GLN Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 129 VAL Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain N residue 55 LYS Chi-restraints excluded: chain O residue 57 THR Chi-restraints excluded: chain O residue 98 LEU Chi-restraints excluded: chain O residue 108 ILE Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 37 CYS Chi-restraints excluded: chain P residue 66 VAL Chi-restraints excluded: chain Q residue 87 TYR Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 40 CYS Chi-restraints excluded: chain R residue 43 CYS Chi-restraints excluded: chain S residue 18 PHE Chi-restraints excluded: chain S residue 27 VAL Chi-restraints excluded: chain S residue 42 HIS Chi-restraints excluded: chain S residue 43 LEU Chi-restraints excluded: chain S residue 46 HIS Chi-restraints excluded: chain T residue 40 ASP Chi-restraints excluded: chain T residue 60 LEU Chi-restraints excluded: chain T residue 62 VAL Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain V residue 47 THR Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 70 ILE Chi-restraints excluded: chain V residue 79 LEU Chi-restraints excluded: chain W residue 25 LYS Chi-restraints excluded: chain W residue 28 LYS Chi-restraints excluded: chain W residue 36 ARG Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 66 MET Chi-restraints excluded: chain W residue 77 THR Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 130 ILE Chi-restraints excluded: chain Z residue 155 GLU Chi-restraints excluded: chain Z residue 171 ILE Chi-restraints excluded: chain a residue 39 LYS Chi-restraints excluded: chain a residue 87 ASN Chi-restraints excluded: chain a residue 111 LEU Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 186 HIS Chi-restraints excluded: chain a residue 203 ASN Chi-restraints excluded: chain a residue 206 LEU Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 242 ARG Chi-restraints excluded: chain a residue 244 ARG Chi-restraints excluded: chain a residue 259 THR Chi-restraints excluded: chain b residue 5 LEU Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 45 THR Chi-restraints excluded: chain b residue 105 THR Chi-restraints excluded: chain b residue 116 VAL Chi-restraints excluded: chain b residue 132 HIS Chi-restraints excluded: chain b residue 143 ASN Chi-restraints excluded: chain b residue 176 ILE Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 65 TRP Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 132 VAL Chi-restraints excluded: chain c residue 136 THR Chi-restraints excluded: chain c residue 174 VAL Chi-restraints excluded: chain c residue 181 LEU Chi-restraints excluded: chain c residue 197 ASP Chi-restraints excluded: chain d residue 60 LEU Chi-restraints excluded: chain d residue 64 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 86 MET Chi-restraints excluded: chain d residue 88 ILE Chi-restraints excluded: chain d residue 101 ILE Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 176 LEU Chi-restraints excluded: chain e residue 19 VAL Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 122 THR Chi-restraints excluded: chain e residue 141 VAL Chi-restraints excluded: chain e residue 162 ILE Chi-restraints excluded: chain f residue 17 ASP Chi-restraints excluded: chain f residue 58 ASP Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain g residue 24 VAL Chi-restraints excluded: chain g residue 40 VAL Chi-restraints excluded: chain g residue 57 VAL Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 77 ILE Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 114 ILE Chi-restraints excluded: chain h residue 29 LYS Chi-restraints excluded: chain h residue 62 LEU Chi-restraints excluded: chain h residue 115 LEU Chi-restraints excluded: chain h residue 126 VAL Chi-restraints excluded: chain h residue 128 HIS Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 83 MET Chi-restraints excluded: chain i residue 131 ILE Chi-restraints excluded: chain j residue 56 LYS Chi-restraints excluded: chain j residue 95 THR Chi-restraints excluded: chain j residue 100 LEU Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain k residue 12 PHE Chi-restraints excluded: chain k residue 17 ARG Chi-restraints excluded: chain k residue 32 LEU Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 63 THR Chi-restraints excluded: chain l residue 50 ILE Chi-restraints excluded: chain l residue 52 ILE Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 102 ILE Chi-restraints excluded: chain l residue 104 ASN Chi-restraints excluded: chain l residue 107 ASP Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain m residue 89 GLU Chi-restraints excluded: chain n residue 20 LEU Chi-restraints excluded: chain n residue 22 VAL Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain n residue 99 ILE Chi-restraints excluded: chain o residue 24 ILE Chi-restraints excluded: chain o residue 36 LEU Chi-restraints excluded: chain o residue 45 TYR Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain p residue 9 LEU Chi-restraints excluded: chain p residue 58 HIS Chi-restraints excluded: chain q residue 23 ARG Chi-restraints excluded: chain q residue 86 ARG Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 45 ASP Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 150 LEU Chi-restraints excluded: chain r residue 157 LEU Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 24 LYS Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain u residue 9 VAL Chi-restraints excluded: chain v residue 14 ILE Chi-restraints excluded: chain v residue 22 ILE Chi-restraints excluded: chain v residue 26 SER Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain x residue 30 THR Chi-restraints excluded: chain x residue 52 VAL Chi-restraints excluded: chain y residue 37 LYS Chi-restraints excluded: chain z residue 31 HIS Chi-restraints excluded: chain z residue 49 VAL Chi-restraints excluded: chain z residue 60 LEU Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 189 LYS Chi-restraints excluded: chain B residue 215 LEU Chi-restraints excluded: chain B residue 242 VAL Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 294 PHE Chi-restraints excluded: chain B residue 305 LEU Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 330 LEU Chi-restraints excluded: chain B residue 331 THR Chi-restraints excluded: chain B residue 348 PHE Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 352 LEU Chi-restraints excluded: chain B residue 361 LEU Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 412 LEU Chi-restraints excluded: chain B residue 421 VAL Chi-restraints excluded: chain B residue 424 LEU Chi-restraints excluded: chain B residue 431 LYS Chi-restraints excluded: chain B residue 439 ASN Chi-restraints excluded: chain B residue 440 TYR Chi-restraints excluded: chain B residue 464 HIS Chi-restraints excluded: chain B residue 489 LEU Chi-restraints excluded: chain B residue 496 VAL Chi-restraints excluded: chain B residue 506 PHE Chi-restraints excluded: chain B residue 507 ILE Chi-restraints excluded: chain B residue 509 HIS Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 589 LYS Chi-restraints excluded: chain B residue 590 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1105 random chunks: chunk 993 optimal weight: 9.9990 chunk 755 optimal weight: 4.9990 chunk 521 optimal weight: 9.9990 chunk 111 optimal weight: 9.9990 chunk 479 optimal weight: 10.0000 chunk 675 optimal weight: 5.9990 chunk 1008 optimal weight: 6.9990 chunk 1068 optimal weight: 10.0000 chunk 527 optimal weight: 8.9990 chunk 956 optimal weight: 3.9990 chunk 287 optimal weight: 10.0000 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 89 HIS ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 103 ASN I 20 GLN ** J 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 51 GLN K 84 ASN L 78 GLN N 33 GLN ** P 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 71 GLN ** Z 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 201 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 48 GLN ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 129 HIS c 160 ASN d 26 GLN g 88 ASN ** h 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 31 HIS k 38 GLN m 44 ASN ** n 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 34 ASN o 60 ASN ** o 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 62 HIS p 31 HIS ** r 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 73 GLN t 38 GLN v 20 ASN ** v 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 353 HIS Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6548 moved from start: 0.3839 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.145 165987 Z= 0.421 Angle : 1.002 21.784 247561 Z= 0.496 Chirality : 0.050 0.614 31276 Planarity : 0.008 0.161 13958 Dihedral : 26.256 179.929 81898 Min Nonbonded Distance : 1.906 Molprobity Statistics. All-atom Clashscore : 29.70 Ramachandran Plot: Outliers : 2.82 % Allowed : 18.53 % Favored : 78.66 % Rotamer: Outliers : 9.41 % Allowed : 20.63 % Favored : 69.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.46 % Twisted General : 0.34 % 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: -4.07 (0.09), residues: 6536 helix: -1.25 (0.11), residues: 1902 sheet: -2.91 (0.15), residues: 942 loop : -3.62 (0.09), residues: 3692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.003 TRP z 34 HIS 0.051 0.003 HIS p 58 PHE 0.043 0.003 PHE k 12 TYR 0.039 0.003 TYR c 184 ARG 0.026 0.001 ARG j 86 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2099 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 507 poor density : 1592 time to evaluate : 6.094 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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: 1 9 ARG cc_start: 0.8052 (ttp-110) cc_final: 0.7453 (ttm110) REVERT: 1 33 LYS cc_start: 0.7758 (mmmt) cc_final: 0.7478 (mtmt) REVERT: 3 48 MET cc_start: 0.3862 (ppp) cc_final: 0.1251 (ttt) REVERT: 3 56 GLU cc_start: 0.8355 (mp0) cc_final: 0.7979 (tm-30) REVERT: 3 126 MET cc_start: 0.3227 (mmm) cc_final: 0.1832 (ttm) REVERT: F 21 ARG cc_start: 0.8024 (ptp90) cc_final: 0.7017 (ppt170) REVERT: F 147 LYS cc_start: 0.7466 (OUTLIER) cc_final: 0.7264 (ttmt) REVERT: F 150 SER cc_start: 0.8928 (t) cc_final: 0.8642 (m) REVERT: F 157 ARG cc_start: 0.8702 (ttp-170) cc_final: 0.8275 (ttp-170) REVERT: F 175 ARG cc_start: 0.8497 (ttp-170) cc_final: 0.7855 (mmm-85) REVERT: F 220 ASP cc_start: 0.8741 (m-30) cc_final: 0.8529 (m-30) REVERT: G 10 PHE cc_start: 0.6165 (OUTLIER) cc_final: 0.5391 (m-80) REVERT: G 29 TYR cc_start: 0.7116 (t80) cc_final: 0.6912 (t80) REVERT: G 101 LEU cc_start: 0.7506 (tt) cc_final: 0.6727 (mp) REVERT: G 104 GLN cc_start: 0.7203 (mm-40) cc_final: 0.6642 (mp10) REVERT: G 108 ASN cc_start: 0.7357 (t0) cc_final: 0.7072 (t0) REVERT: G 118 GLN cc_start: 0.7904 (mt0) cc_final: 0.7441 (mp10) REVERT: G 122 GLU cc_start: 0.7795 (mt-10) cc_final: 0.7192 (pp20) REVERT: G 128 PHE cc_start: 0.6738 (p90) cc_final: 0.6453 (p90) REVERT: G 147 LYS cc_start: 0.7559 (mmtm) cc_final: 0.7122 (mmmm) REVERT: G 193 TYR cc_start: 0.7306 (m-80) cc_final: 0.6935 (m-80) REVERT: H 77 ASN cc_start: 0.8632 (m110) cc_final: 0.7944 (m110) REVERT: H 85 LYS cc_start: 0.8579 (ttpp) cc_final: 0.7837 (mtmt) REVERT: H 129 ASN cc_start: 0.6615 (m-40) cc_final: 0.6156 (m-40) REVERT: H 159 ARG cc_start: 0.8926 (tpp80) cc_final: 0.8275 (ttm170) REVERT: H 192 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7921 (pm20) REVERT: H 194 LEU cc_start: 0.8661 (mp) cc_final: 0.8403 (pp) REVERT: I 12 LEU cc_start: 0.7474 (tp) cc_final: 0.7111 (tp) REVERT: I 32 VAL cc_start: 0.8998 (t) cc_final: 0.8677 (p) REVERT: I 40 ARG cc_start: 0.7644 (ttt90) cc_final: 0.6629 (ttp-170) REVERT: I 47 LYS cc_start: 0.7843 (mtmm) cc_final: 0.7504 (mttt) REVERT: I 66 MET cc_start: 0.7306 (tpp) cc_final: 0.6701 (tpp) REVERT: I 81 GLU cc_start: 0.6543 (mp0) cc_final: 0.6091 (mp0) REVERT: I 122 GLU cc_start: 0.7283 (mp0) cc_final: 0.6954 (mp0) REVERT: I 133 TYR cc_start: 0.7031 (m-80) cc_final: 0.6590 (m-80) REVERT: I 150 ARG cc_start: 0.8638 (tpp-160) cc_final: 0.8326 (tpp80) REVERT: J 8 ILE cc_start: 0.5279 (mt) cc_final: 0.5003 (mt) REVERT: J 42 GLU cc_start: 0.5848 (tm-30) cc_final: 0.5550 (tm-30) REVERT: J 61 LEU cc_start: 0.6832 (mt) cc_final: 0.6567 (mp) REVERT: J 69 GLU cc_start: 0.6014 (pm20) cc_final: 0.5436 (mt-10) REVERT: J 89 MET cc_start: 0.4367 (OUTLIER) cc_final: 0.4027 (tmm) REVERT: J 98 LEU cc_start: 0.6529 (tt) cc_final: 0.5825 (mt) REVERT: K 63 LYS cc_start: 0.8693 (mmmt) cc_final: 0.8292 (mttt) REVERT: K 72 ARG cc_start: 0.6460 (mmm160) cc_final: 0.6193 (mmm160) REVERT: K 74 GLU cc_start: 0.5609 (tm-30) cc_final: 0.5406 (tm-30) REVERT: K 138 LYS cc_start: 0.5833 (OUTLIER) cc_final: 0.5346 (tptp) REVERT: L 1 MET cc_start: 0.6383 (ttp) cc_final: 0.5741 (ppp) REVERT: L 2 LEU cc_start: 0.7963 (mt) cc_final: 0.7506 (mp) REVERT: L 9 MET cc_start: 0.8201 (ttp) cc_final: 0.7987 (tmm) REVERT: L 13 ILE cc_start: 0.7991 (mt) cc_final: 0.7698 (mt) REVERT: L 32 LYS cc_start: 0.9194 (mtmm) cc_final: 0.8744 (mtmt) REVERT: L 34 GLU cc_start: 0.8276 (tt0) cc_final: 0.8042 (mp0) REVERT: L 82 HIS cc_start: 0.6905 (t70) cc_final: 0.6677 (t70) REVERT: M 101 PHE cc_start: 0.6164 (m-80) cc_final: 0.5439 (m-80) REVERT: M 118 LYS cc_start: 0.6838 (mmmt) cc_final: 0.6223 (ttmm) REVERT: N 22 LYS cc_start: 0.8594 (mmtp) cc_final: 0.8090 (tmtt) REVERT: O 77 MET cc_start: 0.6473 (mmm) cc_final: 0.5866 (mmm) REVERT: O 111 ASP cc_start: 0.7553 (t0) cc_final: 0.7291 (t0) REVERT: P 47 LYS cc_start: 0.7976 (pttm) cc_final: 0.7674 (tptm) REVERT: P 59 ARG cc_start: 0.8311 (ttm-80) cc_final: 0.7985 (mtp85) REVERT: P 114 LYS cc_start: 0.8345 (mtpt) cc_final: 0.7844 (mtmt) REVERT: Q 71 ARG cc_start: 0.7530 (ttp80) cc_final: 0.7165 (ttp80) REVERT: Q 77 ASN cc_start: 0.8324 (t0) cc_final: 0.8111 (t0) REVERT: Q 106 ASN cc_start: 0.6984 (m110) cc_final: 0.6374 (m-40) REVERT: S 4 THR cc_start: 0.8510 (p) cc_final: 0.7515 (p) REVERT: S 7 GLU cc_start: 0.8474 (OUTLIER) cc_final: 0.7953 (mp0) REVERT: S 8 LYS cc_start: 0.8248 (mtpt) cc_final: 0.7875 (mtpp) REVERT: S 38 ARG cc_start: 0.7767 (ptm160) cc_final: 0.7535 (mtp-110) REVERT: S 68 ARG cc_start: 0.7660 (tpp80) cc_final: 0.6809 (mmm160) REVERT: S 72 ARG cc_start: 0.6646 (ttt180) cc_final: 0.6420 (ttt180) REVERT: T 11 SER cc_start: 0.8641 (p) cc_final: 0.8426 (p) REVERT: T 25 ARG cc_start: 0.6976 (mtm-85) cc_final: 0.6348 (mtm180) REVERT: T 40 ASP cc_start: 0.6864 (OUTLIER) cc_final: 0.6368 (t70) REVERT: T 62 VAL cc_start: 0.7404 (OUTLIER) cc_final: 0.7131 (p) REVERT: T 65 GLN cc_start: 0.7688 (mm110) cc_final: 0.7226 (tm-30) REVERT: U 25 ARG cc_start: 0.7083 (ttt90) cc_final: 0.6833 (ttt90) REVERT: U 26 GLN cc_start: 0.8123 (mt0) cc_final: 0.7860 (mt0) REVERT: U 37 LYS cc_start: 0.7932 (mttm) cc_final: 0.7086 (tppt) REVERT: U 45 HIS cc_start: 0.8184 (t-90) cc_final: 0.7916 (t-90) REVERT: U 48 GLU cc_start: 0.7750 (pm20) cc_final: 0.7478 (pm20) REVERT: U 78 GLU cc_start: 0.7560 (tp30) cc_final: 0.6385 (tm-30) REVERT: U 91 ARG cc_start: 0.7750 (ttp80) cc_final: 0.7145 (tmm160) REVERT: U 93 GLN cc_start: 0.8698 (mm-40) cc_final: 0.8399 (mm-40) REVERT: V 88 LYS cc_start: 0.4444 (tttt) cc_final: 0.4189 (ttmt) REVERT: W 28 LYS cc_start: 0.5395 (OUTLIER) cc_final: 0.4379 (pptt) REVERT: X 22 ARG cc_start: 0.8484 (mtp85) cc_final: 0.8228 (mtp180) REVERT: X 45 GLN cc_start: 0.7711 (mm-40) cc_final: 0.7155 (mm-40) REVERT: X 73 HIS cc_start: 0.6764 (OUTLIER) cc_final: 0.6518 (m-70) REVERT: X 85 MET cc_start: 0.8315 (tpp) cc_final: 0.7723 (mtt) REVERT: X 86 ARG cc_start: 0.8376 (ptp-170) cc_final: 0.8005 (ttm110) REVERT: Z 130 ILE cc_start: 0.3533 (OUTLIER) cc_final: 0.3089 (tp) REVERT: a 70 TRP cc_start: 0.8402 (p90) cc_final: 0.7658 (p90) REVERT: a 83 GLU cc_start: 0.7699 (pt0) cc_final: 0.7040 (mm-30) REVERT: a 88 ARG cc_start: 0.6952 (OUTLIER) cc_final: 0.6558 (tpp80) REVERT: a 143 HIS cc_start: 0.7188 (p-80) cc_final: 0.6529 (p-80) REVERT: a 166 GLN cc_start: 0.7199 (tp-100) cc_final: 0.6678 (mm-40) REVERT: a 171 ASP cc_start: 0.6002 (t0) cc_final: 0.5636 (t0) REVERT: a 203 ASN cc_start: 0.5889 (OUTLIER) cc_final: 0.5362 (p0) REVERT: a 214 TRP cc_start: 0.7483 (m100) cc_final: 0.7156 (m100) REVERT: a 257 LEU cc_start: 0.6943 (mt) cc_final: 0.6690 (mt) REVERT: a 261 LYS cc_start: 0.6860 (mttt) cc_final: 0.5969 (ptmt) REVERT: b 19 ARG cc_start: 0.5585 (ttp80) cc_final: 0.4566 (ttp-170) REVERT: b 58 ARG cc_start: 0.7510 (OUTLIER) cc_final: 0.7007 (ttm110) REVERT: b 64 LYS cc_start: 0.8137 (mttm) cc_final: 0.7348 (ttmm) REVERT: b 79 ARG cc_start: 0.6833 (ttt180) cc_final: 0.6488 (ttt180) REVERT: b 83 ASP cc_start: 0.6633 (m-30) cc_final: 0.6427 (t0) REVERT: b 107 THR cc_start: 0.8112 (m) cc_final: 0.7828 (t) REVERT: b 127 ASP cc_start: 0.7379 (t0) cc_final: 0.7139 (t0) REVERT: b 133 LYS cc_start: 0.6229 (tttt) cc_final: 0.5724 (tttm) REVERT: b 135 HIS cc_start: 0.4885 (OUTLIER) cc_final: 0.4011 (t70) REVERT: c 8 GLN cc_start: 0.7834 (pp30) cc_final: 0.7610 (pp30) REVERT: c 67 GLN cc_start: 0.4935 (OUTLIER) cc_final: 0.4730 (pt0) REVERT: c 99 TYR cc_start: 0.6945 (p90) cc_final: 0.5696 (p90) REVERT: c 106 ARG cc_start: 0.6629 (OUTLIER) cc_final: 0.6394 (mtm180) REVERT: c 157 VAL cc_start: 0.7128 (OUTLIER) cc_final: 0.6925 (p) REVERT: c 165 ARG cc_start: 0.7064 (ptm-80) cc_final: 0.6446 (mtp180) REVERT: c 168 ARG cc_start: 0.4949 (OUTLIER) cc_final: 0.4081 (ptm-80) REVERT: c 185 ASP cc_start: 0.8774 (m-30) cc_final: 0.8439 (m-30) REVERT: c 188 ARG cc_start: 0.7216 (ptt90) cc_final: 0.6259 (ptp90) REVERT: c 190 GLU cc_start: 0.8112 (tp30) cc_final: 0.7400 (tt0) REVERT: c 199 TRP cc_start: 0.7576 (m100) cc_final: 0.7249 (m100) REVERT: d 25 TYR cc_start: 0.7703 (t80) cc_final: 0.5864 (m-80) REVERT: d 101 ILE cc_start: 0.7679 (OUTLIER) cc_final: 0.7437 (tp) REVERT: d 115 ARG cc_start: 0.8077 (tmt170) cc_final: 0.7809 (tmt170) REVERT: d 137 GLU cc_start: 0.7680 (tt0) cc_final: 0.7245 (mp0) REVERT: e 119 GLU cc_start: 0.8414 (tp30) cc_final: 0.7618 (pm20) REVERT: e 157 TYR cc_start: 0.6753 (p90) cc_final: 0.6481 (p90) REVERT: f 19 GLU cc_start: 0.8260 (tt0) cc_final: 0.7493 (mt-10) REVERT: f 73 THR cc_start: 0.7389 (p) cc_final: 0.6985 (t) REVERT: g 8 LEU cc_start: 0.5807 (OUTLIER) cc_final: 0.5055 (tt) REVERT: g 18 LYS cc_start: 0.5384 (mtpp) cc_final: 0.4694 (mmmt) REVERT: g 19 ILE cc_start: 0.5888 (pt) cc_final: 0.5665 (pt) REVERT: g 25 LEU cc_start: 0.7661 (tt) cc_final: 0.7409 (tp) REVERT: g 90 GLN cc_start: 0.5178 (OUTLIER) cc_final: 0.4484 (mm110) REVERT: g 91 LEU cc_start: 0.7904 (mt) cc_final: 0.7648 (mp) REVERT: g 120 GLU cc_start: 0.4579 (OUTLIER) cc_final: 0.4217 (mt-10) REVERT: h 13 ASN cc_start: 0.7343 (p0) cc_final: 0.6831 (p0) REVERT: h 128 HIS cc_start: 0.5101 (OUTLIER) cc_final: 0.4862 (p90) REVERT: i 8 LYS cc_start: 0.6431 (ptmt) cc_final: 0.6022 (ptmt) REVERT: i 12 GLN cc_start: 0.8631 (tp40) cc_final: 0.8081 (tt0) REVERT: i 35 VAL cc_start: 0.8907 (p) cc_final: 0.8612 (m) REVERT: i 70 PRO cc_start: 0.8047 (Cg_exo) cc_final: 0.7714 (Cg_endo) REVERT: i 74 TYR cc_start: 0.5848 (t80) cc_final: 0.5358 (t80) REVERT: i 91 GLU cc_start: 0.6645 (pm20) cc_final: 0.6216 (pm20) REVERT: i 105 GLU cc_start: 0.6899 (mp0) cc_final: 0.6599 (mp0) REVERT: i 132 VAL cc_start: 0.8334 (m) cc_final: 0.8026 (m) REVERT: i 133 ARG cc_start: 0.6319 (ptt-90) cc_final: 0.5970 (ptt180) REVERT: i 137 TYR cc_start: 0.7169 (m-80) cc_final: 0.6943 (m-80) REVERT: j 22 ARG cc_start: 0.7144 (OUTLIER) cc_final: 0.6679 (mtt180) REVERT: j 72 ASP cc_start: 0.8233 (m-30) cc_final: 0.7751 (m-30) REVERT: j 82 GLU cc_start: 0.7952 (tp30) cc_final: 0.7627 (tt0) REVERT: j 88 ARG cc_start: 0.8350 (mtp-110) cc_final: 0.8140 (mtp-110) REVERT: j 103 ARG cc_start: 0.7453 (mtt90) cc_final: 0.7072 (mmm-85) REVERT: j 115 GLU cc_start: 0.7748 (pm20) cc_final: 0.7180 (pm20) REVERT: k 33 LYS cc_start: 0.7935 (mttt) cc_final: 0.7496 (ptpp) REVERT: k 64 GLU cc_start: 0.8781 (tp30) cc_final: 0.8407 (tp30) REVERT: k 87 PHE cc_start: 0.5216 (t80) cc_final: 0.4956 (t80) REVERT: l 2 ASN cc_start: 0.6716 (t0) cc_final: 0.6426 (t0) REVERT: l 26 ASP cc_start: 0.7453 (t70) cc_final: 0.6798 (t70) REVERT: l 36 GLU cc_start: 0.7328 (mt-10) cc_final: 0.6785 (tt0) REVERT: l 54 ARG cc_start: 0.6082 (ttm-80) cc_final: 0.5816 (ttp80) REVERT: l 84 GLN cc_start: 0.7936 (tt0) cc_final: 0.7572 (tt0) REVERT: m 25 TRP cc_start: 0.6924 (t-100) cc_final: 0.6624 (t-100) REVERT: m 66 ASN cc_start: 0.6323 (t0) cc_final: 0.5837 (t0) REVERT: m 85 LYS cc_start: 0.8511 (tttt) cc_final: 0.8115 (mttt) REVERT: m 111 GLU cc_start: 0.8967 (OUTLIER) cc_final: 0.8174 (tp30) REVERT: n 23 GLU cc_start: 0.6624 (tt0) cc_final: 0.5794 (tt0) REVERT: n 76 LYS cc_start: 0.5772 (mmtt) cc_final: 0.4753 (mmtt) REVERT: o 86 LEU cc_start: 0.7575 (mt) cc_final: 0.7193 (pt) REVERT: p 76 ARG cc_start: 0.6642 (mtm110) cc_final: 0.6287 (mtm110) REVERT: q 29 GLU cc_start: 0.7638 (mt-10) cc_final: 0.7098 (mp0) REVERT: q 50 ARG cc_start: 0.8875 (ttp80) cc_final: 0.8486 (tpm170) REVERT: q 54 LYS cc_start: 0.7526 (mmmt) cc_final: 0.7067 (mmtt) REVERT: q 68 HIS cc_start: 0.6650 (t-170) cc_final: 0.6357 (t-170) REVERT: q 86 ARG cc_start: 0.6991 (OUTLIER) cc_final: 0.6288 (ttt-90) REVERT: r 4 ARG cc_start: 0.7221 (ttm170) cc_final: 0.6983 (ttm170) REVERT: r 13 GLU cc_start: 0.8050 (tp30) cc_final: 0.7497 (pm20) REVERT: r 28 MET cc_start: 0.8308 (OUTLIER) cc_final: 0.8064 (mmp) REVERT: r 36 LYS cc_start: 0.7799 (ptpp) cc_final: 0.7579 (ptpp) REVERT: s 17 GLN cc_start: 0.6696 (mm-40) cc_final: 0.6279 (mm-40) REVERT: t 22 GLU cc_start: 0.8336 (mm-30) cc_final: 0.8123 (tp30) REVERT: t 39 LEU cc_start: 0.7551 (OUTLIER) cc_final: 0.7278 (mt) REVERT: u 40 THR cc_start: 0.7147 (m) cc_final: 0.6745 (p) REVERT: v 32 TYR cc_start: 0.6225 (p90) cc_final: 0.5535 (p90) REVERT: v 46 GLN cc_start: 0.6167 (tm-30) cc_final: 0.5822 (tm-30) REVERT: v 62 ARG cc_start: 0.8763 (ttt180) cc_final: 0.8518 (tmm160) REVERT: w 39 MET cc_start: 0.7316 (mmt) cc_final: 0.7009 (mmm) REVERT: x 12 GLU cc_start: 0.6971 (tt0) cc_final: 0.6333 (tm-30) REVERT: y 1 MET cc_start: 0.6205 (tpp) cc_final: 0.5909 (tpp) REVERT: y 28 ARG cc_start: 0.6015 (mtm180) cc_final: 0.5746 (mtm180) REVERT: y 41 ARG cc_start: 0.6560 (ttm170) cc_final: 0.6002 (mmt90) REVERT: z 3 LYS cc_start: 0.6974 (tttt) cc_final: 0.6764 (mtmm) REVERT: z 34 TRP cc_start: 0.6581 (m100) cc_final: 0.6364 (m100) REVERT: B 97 LEU cc_start: 0.5291 (OUTLIER) cc_final: 0.4703 (tp) REVERT: B 135 ILE cc_start: 0.5952 (pt) cc_final: 0.5584 (pt) REVERT: B 440 TYR cc_start: 0.3748 (OUTLIER) cc_final: 0.2234 (t80) REVERT: B 541 ILE cc_start: 0.3328 (OUTLIER) cc_final: 0.2744 (pp) REVERT: B 546 ILE cc_start: 0.5287 (pt) cc_final: 0.4967 (pt) REVERT: B 551 VAL cc_start: 0.7187 (OUTLIER) cc_final: 0.6975 (t) REVERT: B 554 LEU cc_start: 0.5383 (OUTLIER) cc_final: 0.4755 (tt) outliers start: 507 outliers final: 327 residues processed: 1867 average time/residue: 1.4107 time to fit residues: 4446.2696 Evaluate side-chains 1837 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 361 poor density : 1476 time to evaluate : 6.577 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 55 VAL Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 101 TRP Chi-restraints excluded: chain F residue 28 PHE Chi-restraints excluded: chain F residue 58 ILE Chi-restraints excluded: chain F residue 86 GLU Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 132 LYS Chi-restraints excluded: chain F residue 147 LYS Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain F residue 201 ILE Chi-restraints excluded: chain G residue 3 ASN Chi-restraints excluded: chain G residue 6 HIS Chi-restraints excluded: chain G residue 10 PHE Chi-restraints excluded: chain G residue 15 THR Chi-restraints excluded: chain G residue 42 LEU Chi-restraints excluded: chain G residue 84 ILE Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 170 GLN Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 186 PHE Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 201 TYR Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 17 VAL Chi-restraints excluded: chain H residue 53 ASP Chi-restraints excluded: chain H residue 88 VAL Chi-restraints excluded: chain H residue 125 HIS Chi-restraints excluded: chain H residue 192 GLU Chi-restraints excluded: chain H residue 208 SER Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 75 THR Chi-restraints excluded: chain I residue 76 ILE Chi-restraints excluded: chain I residue 89 ILE Chi-restraints excluded: chain I residue 91 LEU Chi-restraints excluded: chain I residue 110 LEU Chi-restraints excluded: chain I residue 120 THR Chi-restraints excluded: chain J residue 22 GLU Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 89 MET Chi-restraints excluded: chain J residue 90 VAL Chi-restraints excluded: chain K residue 24 THR Chi-restraints excluded: chain K residue 89 MET Chi-restraints excluded: chain K residue 138 LYS Chi-restraints excluded: chain K residue 141 VAL Chi-restraints excluded: chain L residue 19 VAL Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 29 SER Chi-restraints excluded: chain L residue 78 GLN Chi-restraints excluded: chain L residue 83 ILE Chi-restraints excluded: chain L residue 95 VAL Chi-restraints excluded: chain L residue 109 ILE Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 129 VAL Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 91 ASP Chi-restraints excluded: chain M residue 114 TYR Chi-restraints excluded: chain N residue 49 VAL Chi-restraints excluded: chain N residue 55 LYS Chi-restraints excluded: chain N residue 92 THR Chi-restraints excluded: chain O residue 29 ILE Chi-restraints excluded: chain O residue 57 THR Chi-restraints excluded: chain O residue 84 VAL Chi-restraints excluded: chain O residue 98 LEU Chi-restraints excluded: chain O residue 108 ILE Chi-restraints excluded: chain P residue 27 LEU Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 37 CYS Chi-restraints excluded: chain P residue 66 VAL Chi-restraints excluded: chain P residue 76 ASN Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain P residue 120 TYR Chi-restraints excluded: chain Q residue 23 TYR Chi-restraints excluded: chain Q residue 87 TYR Chi-restraints excluded: chain Q residue 105 THR Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 25 VAL Chi-restraints excluded: chain R residue 32 SER Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 40 CYS Chi-restraints excluded: chain R residue 43 CYS Chi-restraints excluded: chain R residue 50 LYS Chi-restraints excluded: chain S residue 7 GLU Chi-restraints excluded: chain S residue 18 PHE Chi-restraints excluded: chain S residue 27 VAL Chi-restraints excluded: chain S residue 42 HIS Chi-restraints excluded: chain S residue 43 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 46 HIS Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain T residue 40 ASP Chi-restraints excluded: chain T residue 45 THR Chi-restraints excluded: chain T residue 60 LEU Chi-restraints excluded: chain T residue 62 VAL Chi-restraints excluded: chain U residue 35 VAL Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain U residue 51 TYR Chi-restraints excluded: chain U residue 59 ILE Chi-restraints excluded: chain U residue 83 ASP Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain V residue 56 THR Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 70 ILE Chi-restraints excluded: chain V residue 79 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain W residue 25 LYS Chi-restraints excluded: chain W residue 28 LYS Chi-restraints excluded: chain W residue 35 SER Chi-restraints excluded: chain W residue 36 ARG Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain X residue 73 HIS Chi-restraints excluded: chain X residue 75 ASN Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 130 ILE Chi-restraints excluded: chain Z residue 149 ILE Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain Z residue 171 ILE Chi-restraints excluded: chain a residue 24 ILE Chi-restraints excluded: chain a residue 39 LYS Chi-restraints excluded: chain a residue 52 ARG Chi-restraints excluded: chain a residue 65 ILE Chi-restraints excluded: chain a residue 88 ARG Chi-restraints excluded: chain a residue 154 LYS Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 186 HIS Chi-restraints excluded: chain a residue 189 CYS Chi-restraints excluded: chain a residue 203 ASN Chi-restraints excluded: chain a residue 206 LEU Chi-restraints excluded: chain a residue 221 VAL Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 242 ARG Chi-restraints excluded: chain a residue 244 ARG Chi-restraints excluded: chain a residue 259 THR Chi-restraints excluded: chain a residue 267 SER Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 5 LEU Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 48 GLN Chi-restraints excluded: chain b residue 58 ARG Chi-restraints excluded: chain b residue 66 HIS Chi-restraints excluded: chain b residue 81 ILE Chi-restraints excluded: chain b residue 105 THR Chi-restraints excluded: chain b residue 120 TRP Chi-restraints excluded: chain b residue 132 HIS Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 135 HIS Chi-restraints excluded: chain b residue 143 ASN Chi-restraints excluded: chain b residue 176 ILE Chi-restraints excluded: chain b residue 196 VAL Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 65 TRP Chi-restraints excluded: chain c residue 67 GLN Chi-restraints excluded: chain c residue 106 ARG Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 132 VAL Chi-restraints excluded: chain c residue 136 THR Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 168 ARG Chi-restraints excluded: chain c residue 172 TRP Chi-restraints excluded: chain c residue 174 VAL Chi-restraints excluded: chain d residue 60 LEU Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 64 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 86 MET Chi-restraints excluded: chain d residue 101 ILE Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 131 TYR Chi-restraints excluded: chain e residue 15 VAL Chi-restraints excluded: chain e residue 19 VAL Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 58 GLU Chi-restraints excluded: chain e residue 76 VAL Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 122 THR Chi-restraints excluded: chain e residue 137 ASP Chi-restraints excluded: chain e residue 144 VAL Chi-restraints excluded: chain e residue 162 ILE Chi-restraints excluded: chain f residue 22 THR Chi-restraints excluded: chain f residue 30 ILE Chi-restraints excluded: chain f residue 38 HIS Chi-restraints excluded: chain f residue 56 ASN Chi-restraints excluded: chain f residue 58 ASP Chi-restraints excluded: chain f residue 62 VAL Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain g residue 8 LEU Chi-restraints excluded: chain g residue 24 VAL Chi-restraints excluded: chain g residue 40 VAL Chi-restraints excluded: chain g residue 45 GLU Chi-restraints excluded: chain g residue 52 VAL Chi-restraints excluded: chain g residue 57 VAL Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 77 ILE Chi-restraints excluded: chain g residue 89 ASN Chi-restraints excluded: chain g residue 90 GLN Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 114 ILE Chi-restraints excluded: chain g residue 120 GLU Chi-restraints excluded: chain h residue 29 LYS Chi-restraints excluded: chain h residue 32 THR Chi-restraints excluded: chain h residue 62 LEU Chi-restraints excluded: chain h residue 64 LYS Chi-restraints excluded: chain h residue 115 LEU Chi-restraints excluded: chain h residue 128 HIS Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain i residue 38 GLU Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 52 VAL Chi-restraints excluded: chain i residue 67 ARG Chi-restraints excluded: chain i residue 83 MET Chi-restraints excluded: chain i residue 131 ILE Chi-restraints excluded: chain j residue 3 HIS Chi-restraints excluded: chain j residue 13 HIS Chi-restraints excluded: chain j residue 22 ARG Chi-restraints excluded: chain j residue 48 VAL Chi-restraints excluded: chain j residue 54 LEU Chi-restraints excluded: chain j residue 56 LYS Chi-restraints excluded: chain j residue 79 LEU Chi-restraints excluded: chain j residue 97 VAL Chi-restraints excluded: chain j residue 100 LEU Chi-restraints excluded: chain j residue 107 ASP Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain k residue 12 PHE Chi-restraints excluded: chain k residue 17 ARG Chi-restraints excluded: chain k residue 27 SER Chi-restraints excluded: chain k residue 32 LEU Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 63 THR Chi-restraints excluded: chain k residue 65 VAL Chi-restraints excluded: chain k residue 73 LEU Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 23 ARG Chi-restraints excluded: chain l residue 50 ILE Chi-restraints excluded: chain l residue 52 ILE Chi-restraints excluded: chain l residue 53 ARG Chi-restraints excluded: chain l residue 60 THR Chi-restraints excluded: chain l residue 62 THR Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 102 ILE Chi-restraints excluded: chain l residue 104 ASN Chi-restraints excluded: chain l residue 107 ASP Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain m residue 17 ILE Chi-restraints excluded: chain m residue 38 THR Chi-restraints excluded: chain m residue 72 HIS Chi-restraints excluded: chain m residue 89 GLU Chi-restraints excluded: chain m residue 111 GLU Chi-restraints excluded: chain n residue 22 VAL Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 64 HIS Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain n residue 92 THR Chi-restraints excluded: chain n residue 99 ILE Chi-restraints excluded: chain o residue 13 SER Chi-restraints excluded: chain o residue 36 LEU Chi-restraints excluded: chain o residue 45 TYR Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 96 ILE Chi-restraints excluded: chain o residue 103 ILE Chi-restraints excluded: chain o residue 105 VAL Chi-restraints excluded: chain p residue 9 LEU Chi-restraints excluded: chain p residue 75 ASP Chi-restraints excluded: chain q residue 42 VAL Chi-restraints excluded: chain q residue 86 ARG Chi-restraints excluded: chain q residue 95 LYS Chi-restraints excluded: chain r residue 16 SER Chi-restraints excluded: chain r residue 28 MET Chi-restraints excluded: chain r residue 45 ASP Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 80 ARG Chi-restraints excluded: chain r residue 87 ASP Chi-restraints excluded: chain r residue 133 ILE Chi-restraints excluded: chain r residue 157 LEU Chi-restraints excluded: chain r residue 163 LEU Chi-restraints excluded: chain r residue 171 ILE Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 24 LYS Chi-restraints excluded: chain s residue 31 VAL Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain s residue 63 VAL Chi-restraints excluded: chain t residue 39 LEU Chi-restraints excluded: chain t residue 56 LEU Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain u residue 6 VAL Chi-restraints excluded: chain u residue 9 VAL Chi-restraints excluded: chain u residue 29 ARG Chi-restraints excluded: chain u residue 43 ILE Chi-restraints excluded: chain v residue 14 ILE Chi-restraints excluded: chain v residue 22 ILE Chi-restraints excluded: chain v residue 26 SER Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 52 THR Chi-restraints excluded: chain w residue 31 VAL Chi-restraints excluded: chain w residue 44 THR Chi-restraints excluded: chain w residue 45 VAL Chi-restraints excluded: chain w residue 57 VAL Chi-restraints excluded: chain x residue 14 THR Chi-restraints excluded: chain x residue 30 THR Chi-restraints excluded: chain x residue 52 VAL Chi-restraints excluded: chain y residue 4 THR Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain z residue 17 THR Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 49 VAL Chi-restraints excluded: chain z residue 52 LYS Chi-restraints excluded: chain z residue 60 LEU Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 97 LEU Chi-restraints excluded: chain B residue 103 VAL Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 189 LYS Chi-restraints excluded: chain B residue 199 LEU Chi-restraints excluded: chain B residue 215 LEU Chi-restraints excluded: chain B residue 222 VAL Chi-restraints excluded: chain B residue 242 VAL Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 273 ASP Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 294 PHE Chi-restraints excluded: chain B residue 305 LEU Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 330 LEU Chi-restraints excluded: chain B residue 348 PHE Chi-restraints excluded: chain B residue 352 LEU Chi-restraints excluded: chain B residue 361 LEU Chi-restraints excluded: chain B residue 368 SER Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 431 LYS Chi-restraints excluded: chain B residue 440 TYR Chi-restraints excluded: chain B residue 464 HIS Chi-restraints excluded: chain B residue 489 LEU Chi-restraints excluded: chain B residue 496 VAL Chi-restraints excluded: chain B residue 507 ILE Chi-restraints excluded: chain B residue 509 HIS Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 541 ILE Chi-restraints excluded: chain B residue 550 THR Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain B residue 584 LEU Chi-restraints excluded: chain B residue 590 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1105 random chunks: chunk 889 optimal weight: 7.9990 chunk 606 optimal weight: 9.9990 chunk 15 optimal weight: 50.0000 chunk 795 optimal weight: 0.9990 chunk 440 optimal weight: 10.0000 chunk 911 optimal weight: 5.9990 chunk 738 optimal weight: 5.9990 chunk 1 optimal weight: 4.9990 chunk 545 optimal weight: 7.9990 chunk 958 optimal weight: 0.9990 chunk 269 optimal weight: 8.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 78 GLN G 37 GLN ** G 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 110 ASN ** H 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 32 ASN ** J 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 51 GLN K 84 ASN L 78 GLN L 81 HIS ** P 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 16 HIS ** Z 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 115 GLN b 48 GLN ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 90 GLN ** j 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 31 HIS k 38 GLN ** o 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 102 HIS p 31 HIS ** r 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 31 HIS ** B 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6517 moved from start: 0.4263 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.129 165987 Z= 0.284 Angle : 0.867 15.258 247561 Z= 0.434 Chirality : 0.044 0.643 31276 Planarity : 0.007 0.156 13958 Dihedral : 26.159 179.884 81885 Min Nonbonded Distance : 1.954 Molprobity Statistics. All-atom Clashscore : 24.62 Ramachandran Plot: Outliers : 2.65 % Allowed : 17.81 % Favored : 79.54 % Rotamer: Outliers : 8.92 % Allowed : 22.82 % Favored : 68.26 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.75 % Twisted General : 0.34 % 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: -3.90 (0.10), residues: 6536 helix: -0.97 (0.11), residues: 1908 sheet: -2.79 (0.15), residues: 978 loop : -3.61 (0.09), residues: 3650 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.003 TRP f 42 HIS 0.027 0.002 HIS e 111 PHE 0.035 0.003 PHE O 125 TYR 0.049 0.003 TYR v 67 ARG 0.010 0.001 ARG n 21 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2002 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 481 poor density : 1521 time to evaluate : 5.892 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 1 MET cc_start: 0.3875 (ttt) cc_final: 0.3511 (ttt) REVERT: 1 9 ARG cc_start: 0.8106 (ttp-110) cc_final: 0.7486 (ttm110) REVERT: 1 18 ARG cc_start: 0.7357 (OUTLIER) cc_final: 0.7002 (ttp-170) REVERT: 1 22 ARG cc_start: 0.7020 (mmt90) cc_final: 0.6714 (mmm-85) REVERT: 1 33 LYS cc_start: 0.7750 (mmmt) cc_final: 0.7442 (mtmt) REVERT: 3 48 MET cc_start: 0.3827 (ppp) cc_final: 0.1393 (ttt) REVERT: 3 56 GLU cc_start: 0.8722 (mp0) cc_final: 0.8067 (tm-30) REVERT: F 21 ARG cc_start: 0.8060 (ptp90) cc_final: 0.7041 (ppt170) REVERT: F 55 PHE cc_start: 0.8131 (m-80) cc_final: 0.7772 (m-80) REVERT: F 150 SER cc_start: 0.8910 (t) cc_final: 0.8632 (m) REVERT: F 157 ARG cc_start: 0.8789 (ttp-170) cc_final: 0.8252 (ttp80) REVERT: F 175 ARG cc_start: 0.8486 (ttp-170) cc_final: 0.7843 (mmm-85) REVERT: F 220 ASP cc_start: 0.8778 (m-30) cc_final: 0.8564 (m-30) REVERT: G 10 PHE cc_start: 0.6274 (OUTLIER) cc_final: 0.5621 (m-80) REVERT: G 104 GLN cc_start: 0.7053 (mm-40) cc_final: 0.6476 (mp10) REVERT: G 122 GLU cc_start: 0.7822 (mt-10) cc_final: 0.7202 (pp20) REVERT: G 128 PHE cc_start: 0.6879 (p90) cc_final: 0.6527 (p90) REVERT: G 147 LYS cc_start: 0.7584 (mmtm) cc_final: 0.7141 (mmmm) REVERT: H 77 ASN cc_start: 0.8368 (m110) cc_final: 0.7981 (m110) REVERT: H 85 LYS cc_start: 0.8582 (ttpp) cc_final: 0.7910 (mtmt) REVERT: H 100 ARG cc_start: 0.6664 (ttm-80) cc_final: 0.6433 (tpp80) REVERT: H 129 ASN cc_start: 0.6689 (m-40) cc_final: 0.6176 (m-40) REVERT: H 159 ARG cc_start: 0.8945 (tpp80) cc_final: 0.8324 (ttp80) REVERT: H 165 MET cc_start: 0.6407 (ptt) cc_final: 0.6183 (ptp) REVERT: H 192 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7865 (pm20) REVERT: I 12 LEU cc_start: 0.7444 (tp) cc_final: 0.7079 (tp) REVERT: I 19 MET cc_start: 0.7462 (tpp) cc_final: 0.6327 (tpp) REVERT: I 32 VAL cc_start: 0.8895 (t) cc_final: 0.8572 (p) REVERT: I 40 ARG cc_start: 0.7658 (ttt90) cc_final: 0.6639 (ttp-170) REVERT: I 47 LYS cc_start: 0.8082 (mtmm) cc_final: 0.7624 (mttt) REVERT: I 66 MET cc_start: 0.7712 (tpp) cc_final: 0.7162 (tpp) REVERT: I 68 GLU cc_start: 0.7815 (tp30) cc_final: 0.7537 (tp30) REVERT: I 81 GLU cc_start: 0.6311 (mp0) cc_final: 0.5872 (mp0) REVERT: I 133 TYR cc_start: 0.6966 (m-80) cc_final: 0.6515 (m-10) REVERT: I 150 ARG cc_start: 0.8636 (tpp-160) cc_final: 0.8346 (tpp80) REVERT: J 42 GLU cc_start: 0.5662 (tm-30) cc_final: 0.5437 (tm-30) REVERT: J 50 TYR cc_start: 0.6618 (p90) cc_final: 0.6406 (p90) REVERT: J 61 LEU cc_start: 0.6935 (mt) cc_final: 0.6716 (mp) REVERT: J 62 TRP cc_start: 0.5795 (t60) cc_final: 0.5399 (t60) REVERT: J 69 GLU cc_start: 0.5965 (pm20) cc_final: 0.5288 (mt-10) REVERT: K 63 LYS cc_start: 0.8580 (mmmt) cc_final: 0.8267 (mttt) REVERT: K 72 ARG cc_start: 0.6445 (mmm160) cc_final: 0.5998 (mmm160) REVERT: K 74 GLU cc_start: 0.6102 (tm-30) cc_final: 0.5852 (tm-30) REVERT: K 90 GLU cc_start: 0.7505 (mm-30) cc_final: 0.6971 (mm-30) REVERT: K 138 LYS cc_start: 0.5627 (OUTLIER) cc_final: 0.5077 (tptp) REVERT: L 1 MET cc_start: 0.6304 (ttp) cc_final: 0.5828 (ppp) REVERT: L 2 LEU cc_start: 0.7871 (mt) cc_final: 0.7389 (mp) REVERT: L 4 ASP cc_start: 0.8257 (t0) cc_final: 0.7829 (m-30) REVERT: L 32 LYS cc_start: 0.9094 (mtmm) cc_final: 0.8657 (mtmt) REVERT: L 34 GLU cc_start: 0.8381 (tt0) cc_final: 0.8146 (mt-10) REVERT: L 82 HIS cc_start: 0.6982 (t70) cc_final: 0.6554 (t70) REVERT: M 37 PHE cc_start: 0.5679 (m-80) cc_final: 0.5463 (m-80) REVERT: M 101 PHE cc_start: 0.6017 (m-80) cc_final: 0.5322 (m-80) REVERT: M 110 GLU cc_start: 0.6798 (tt0) cc_final: 0.6509 (mt-10) REVERT: M 118 LYS cc_start: 0.6833 (mmmt) cc_final: 0.6220 (ttmm) REVERT: N 22 LYS cc_start: 0.8685 (mmtp) cc_final: 0.8198 (tmtt) REVERT: P 47 LYS cc_start: 0.7994 (pttm) cc_final: 0.7738 (tptm) REVERT: P 59 ARG cc_start: 0.8244 (ttm-80) cc_final: 0.7975 (mtp85) REVERT: P 86 ARG cc_start: 0.7016 (ptt180) cc_final: 0.6567 (ttp80) REVERT: P 114 LYS cc_start: 0.8331 (mtpt) cc_final: 0.7793 (mtmt) REVERT: Q 77 ASN cc_start: 0.8246 (t0) cc_final: 0.8041 (t0) REVERT: R 50 LYS cc_start: 0.8583 (mmmm) cc_final: 0.8240 (tppt) REVERT: S 4 THR cc_start: 0.8616 (p) cc_final: 0.7702 (p) REVERT: S 7 GLU cc_start: 0.8481 (OUTLIER) cc_final: 0.7972 (mp0) REVERT: S 8 LYS cc_start: 0.8322 (mtpt) cc_final: 0.7930 (mtpp) REVERT: S 54 ARG cc_start: 0.7977 (ttp80) cc_final: 0.7722 (ptm-80) REVERT: T 11 SER cc_start: 0.8692 (p) cc_final: 0.8280 (t) REVERT: T 33 ILE cc_start: 0.7921 (OUTLIER) cc_final: 0.7581 (pt) REVERT: T 40 ASP cc_start: 0.6975 (OUTLIER) cc_final: 0.6383 (t70) REVERT: T 60 LEU cc_start: 0.8226 (OUTLIER) cc_final: 0.7913 (mm) REVERT: T 62 VAL cc_start: 0.7505 (OUTLIER) cc_final: 0.7282 (p) REVERT: T 65 GLN cc_start: 0.7734 (mm110) cc_final: 0.7444 (tm-30) REVERT: U 26 GLN cc_start: 0.8034 (mt0) cc_final: 0.7803 (mt0) REVERT: U 37 LYS cc_start: 0.7981 (mttm) cc_final: 0.7147 (tppt) REVERT: U 42 TYR cc_start: 0.6890 (m-10) cc_final: 0.6535 (m-10) REVERT: U 45 HIS cc_start: 0.8093 (t-90) cc_final: 0.7782 (t-90) REVERT: U 49 GLU cc_start: 0.8065 (tp30) cc_final: 0.7858 (tp30) REVERT: U 78 GLU cc_start: 0.7457 (tp30) cc_final: 0.6343 (tm-30) REVERT: U 91 ARG cc_start: 0.7640 (ttp80) cc_final: 0.7416 (tmm160) REVERT: U 95 TYR cc_start: 0.7151 (m-10) cc_final: 0.6872 (m-10) REVERT: V 88 LYS cc_start: 0.4563 (tttt) cc_final: 0.4057 (ttmt) REVERT: W 28 LYS cc_start: 0.4916 (OUTLIER) cc_final: 0.3760 (pptt) REVERT: X 45 GLN cc_start: 0.7607 (mm-40) cc_final: 0.7064 (mm-40) REVERT: X 73 HIS cc_start: 0.6475 (OUTLIER) cc_final: 0.6175 (m-70) REVERT: X 86 ARG cc_start: 0.8448 (ptp-170) cc_final: 0.8133 (ttm110) REVERT: Z 130 ILE cc_start: 0.3435 (OUTLIER) cc_final: 0.3001 (tp) REVERT: Z 171 ILE cc_start: 0.5485 (OUTLIER) cc_final: 0.5223 (pt) REVERT: a 70 TRP cc_start: 0.8051 (p90) cc_final: 0.7554 (p-90) REVERT: a 83 GLU cc_start: 0.7264 (pt0) cc_final: 0.6921 (mm-30) REVERT: a 88 ARG cc_start: 0.7572 (OUTLIER) cc_final: 0.7249 (tpp80) REVERT: a 143 HIS cc_start: 0.7253 (p-80) cc_final: 0.6642 (p-80) REVERT: a 166 GLN cc_start: 0.7237 (tp-100) cc_final: 0.5748 (mm-40) REVERT: a 176 ARG cc_start: 0.7217 (tpp-160) cc_final: 0.6799 (ttp80) REVERT: a 190 TYR cc_start: 0.7256 (m-10) cc_final: 0.6292 (m-10) REVERT: a 214 TRP cc_start: 0.7405 (m100) cc_final: 0.7069 (m100) REVERT: a 257 LEU cc_start: 0.6853 (mt) cc_final: 0.6567 (mt) REVERT: a 260 ARG cc_start: 0.7393 (ptt-90) cc_final: 0.6770 (ptt90) REVERT: a 261 LYS cc_start: 0.7005 (mttt) cc_final: 0.6200 (ptmt) REVERT: b 19 ARG cc_start: 0.5576 (ttp80) cc_final: 0.4549 (ttp-170) REVERT: b 58 ARG cc_start: 0.7207 (ttm110) cc_final: 0.6665 (ttm110) REVERT: b 64 LYS cc_start: 0.8125 (mttm) cc_final: 0.7293 (ttmm) REVERT: b 79 ARG cc_start: 0.6737 (ttt180) cc_final: 0.5815 (ttt180) REVERT: b 107 THR cc_start: 0.8191 (m) cc_final: 0.7972 (t) REVERT: b 117 MET cc_start: 0.8548 (mmm) cc_final: 0.8185 (mtm) REVERT: b 155 LYS cc_start: 0.7985 (OUTLIER) cc_final: 0.6839 (mmtp) REVERT: b 156 MET cc_start: 0.8109 (OUTLIER) cc_final: 0.6871 (mpp) REVERT: c 165 ARG cc_start: 0.7052 (ptm-80) cc_final: 0.6370 (mtp180) REVERT: c 168 ARG cc_start: 0.4740 (OUTLIER) cc_final: 0.3970 (ptm-80) REVERT: c 185 ASP cc_start: 0.8705 (m-30) cc_final: 0.8328 (m-30) REVERT: c 188 ARG cc_start: 0.7175 (ptt90) cc_final: 0.5844 (ptt-90) REVERT: c 190 GLU cc_start: 0.7982 (tp30) cc_final: 0.7221 (tt0) REVERT: c 199 TRP cc_start: 0.7584 (m100) cc_final: 0.7282 (m100) REVERT: d 23 PHE cc_start: 0.5128 (m-80) cc_final: 0.4926 (m-10) REVERT: d 49 ASP cc_start: 0.5909 (m-30) cc_final: 0.5408 (p0) REVERT: d 101 ILE cc_start: 0.7780 (OUTLIER) cc_final: 0.7556 (tp) REVERT: d 137 GLU cc_start: 0.7652 (tt0) cc_final: 0.7255 (mp0) REVERT: e 42 ARG cc_start: 0.8091 (ttm110) cc_final: 0.7813 (mtm110) REVERT: e 58 GLU cc_start: 0.6546 (OUTLIER) cc_final: 0.6308 (pm20) REVERT: e 119 GLU cc_start: 0.8480 (tp30) cc_final: 0.7684 (pm20) REVERT: e 157 TYR cc_start: 0.6683 (p90) cc_final: 0.6449 (p90) REVERT: e 159 GLU cc_start: 0.8335 (OUTLIER) cc_final: 0.7887 (pm20) REVERT: f 19 GLU cc_start: 0.8233 (tt0) cc_final: 0.7368 (mt-10) REVERT: f 48 MET cc_start: 0.5321 (ptm) cc_final: 0.5046 (ptm) REVERT: f 61 ARG cc_start: 0.6724 (mtm110) cc_final: 0.6509 (mtm110) REVERT: f 73 THR cc_start: 0.7431 (p) cc_final: 0.7043 (t) REVERT: f 137 LYS cc_start: 0.6834 (mmmt) cc_final: 0.6492 (mmmt) REVERT: g 3 GLN cc_start: 0.7894 (mp10) cc_final: 0.7624 (mp10) REVERT: g 7 TYR cc_start: 0.7699 (m-80) cc_final: 0.7143 (m-80) REVERT: g 25 LEU cc_start: 0.7380 (tt) cc_final: 0.7108 (tp) REVERT: g 90 GLN cc_start: 0.5515 (OUTLIER) cc_final: 0.5069 (mt0) REVERT: g 98 VAL cc_start: 0.7097 (OUTLIER) cc_final: 0.6829 (m) REVERT: g 120 GLU cc_start: 0.4506 (OUTLIER) cc_final: 0.4190 (mt-10) REVERT: g 122 LEU cc_start: 0.7080 (OUTLIER) cc_final: 0.6750 (tt) REVERT: h 13 ASN cc_start: 0.7943 (p0) cc_final: 0.7468 (p0) REVERT: h 128 HIS cc_start: 0.5314 (OUTLIER) cc_final: 0.4916 (p90) REVERT: i 12 GLN cc_start: 0.8606 (tp40) cc_final: 0.8113 (tt0) REVERT: i 37 LEU cc_start: 0.8406 (mm) cc_final: 0.8196 (mm) REVERT: i 74 TYR cc_start: 0.5688 (t80) cc_final: 0.5320 (t80) REVERT: i 80 GLU cc_start: 0.7996 (pm20) cc_final: 0.7506 (pt0) REVERT: i 105 GLU cc_start: 0.7033 (mp0) cc_final: 0.6817 (mp0) REVERT: i 132 VAL cc_start: 0.8208 (m) cc_final: 0.7848 (m) REVERT: j 2 ARG cc_start: 0.5029 (OUTLIER) cc_final: 0.4486 (mtm180) REVERT: j 72 ASP cc_start: 0.8194 (m-30) cc_final: 0.7639 (m-30) REVERT: j 82 GLU cc_start: 0.8034 (tp30) cc_final: 0.7663 (tt0) REVERT: j 88 ARG cc_start: 0.8339 (mtp-110) cc_final: 0.8111 (mtp-110) REVERT: j 103 ARG cc_start: 0.7456 (mtt90) cc_final: 0.7033 (mmm-85) REVERT: k 33 LYS cc_start: 0.7693 (mttt) cc_final: 0.7161 (ptpp) REVERT: k 64 GLU cc_start: 0.8769 (tp30) cc_final: 0.8416 (tp30) REVERT: l 26 ASP cc_start: 0.7344 (t70) cc_final: 0.7094 (t70) REVERT: l 36 GLU cc_start: 0.7495 (mt-10) cc_final: 0.6544 (tt0) REVERT: l 84 GLN cc_start: 0.7932 (tt0) cc_final: 0.7573 (tt0) REVERT: m 28 ARG cc_start: 0.7661 (OUTLIER) cc_final: 0.7221 (ttp-170) REVERT: m 30 LYS cc_start: 0.7781 (mttp) cc_final: 0.7265 (mmtt) REVERT: m 85 LYS cc_start: 0.8508 (tttt) cc_final: 0.8117 (mttt) REVERT: m 111 GLU cc_start: 0.8998 (OUTLIER) cc_final: 0.8696 (tm-30) REVERT: n 23 GLU cc_start: 0.6755 (tt0) cc_final: 0.5703 (tt0) REVERT: n 76 LYS cc_start: 0.5667 (mmtt) cc_final: 0.4574 (mmtt) REVERT: p 76 ARG cc_start: 0.6606 (mtm110) cc_final: 0.6248 (mtm110) REVERT: q 29 GLU cc_start: 0.7718 (mt-10) cc_final: 0.7228 (mp0) REVERT: q 50 ARG cc_start: 0.8899 (ttp80) cc_final: 0.8547 (tpm170) REVERT: q 54 LYS cc_start: 0.7569 (mmmt) cc_final: 0.7199 (mmtt) REVERT: q 63 LYS cc_start: 0.8138 (mttt) cc_final: 0.7623 (mtmt) REVERT: q 68 HIS cc_start: 0.6437 (t-170) cc_final: 0.6203 (t-170) REVERT: q 86 ARG cc_start: 0.6792 (OUTLIER) cc_final: 0.5991 (ttt-90) REVERT: r 13 GLU cc_start: 0.7961 (tp30) cc_final: 0.7456 (pm20) REVERT: r 28 MET cc_start: 0.8186 (OUTLIER) cc_final: 0.7930 (mmp) REVERT: s 17 GLN cc_start: 0.6669 (mm-40) cc_final: 0.6245 (mm-40) REVERT: s 55 ARG cc_start: 0.6526 (tmt170) cc_final: 0.6306 (tmm-80) REVERT: t 22 GLU cc_start: 0.8332 (mm-30) cc_final: 0.8084 (tp30) REVERT: t 64 ARG cc_start: 0.7282 (mmm-85) cc_final: 0.6975 (mtm-85) REVERT: u 40 THR cc_start: 0.6804 (m) cc_final: 0.6574 (p) REVERT: v 32 TYR cc_start: 0.6015 (OUTLIER) cc_final: 0.5392 (p90) REVERT: v 62 ARG cc_start: 0.8826 (ttt180) cc_final: 0.8484 (tmm160) REVERT: x 12 GLU cc_start: 0.6914 (tt0) cc_final: 0.6590 (tm-30) REVERT: y 1 MET cc_start: 0.6104 (tpp) cc_final: 0.5385 (mmm) REVERT: y 41 ARG cc_start: 0.6454 (ttm170) cc_final: 0.5907 (mpt180) REVERT: z 31 HIS cc_start: 0.6060 (OUTLIER) cc_final: 0.5742 (m-70) REVERT: z 34 TRP cc_start: 0.6562 (m100) cc_final: 0.6224 (m100) REVERT: B 541 ILE cc_start: 0.3641 (OUTLIER) cc_final: 0.2989 (pp) REVERT: B 551 VAL cc_start: 0.7371 (OUTLIER) cc_final: 0.7064 (t) REVERT: B 554 LEU cc_start: 0.5388 (OUTLIER) cc_final: 0.5076 (tt) outliers start: 481 outliers final: 324 residues processed: 1788 average time/residue: 1.4154 time to fit residues: 4290.6189 Evaluate side-chains 1805 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 359 poor density : 1446 time to evaluate : 6.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 101 TRP Chi-restraints excluded: chain F residue 11 LEU Chi-restraints excluded: chain F residue 58 ILE Chi-restraints excluded: chain F residue 86 GLU Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 106 LYS Chi-restraints excluded: chain F residue 132 LYS Chi-restraints excluded: chain F residue 154 LEU Chi-restraints excluded: chain F residue 164 VAL Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain F residue 201 ILE Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain G residue 6 HIS Chi-restraints excluded: chain G residue 10 PHE Chi-restraints excluded: chain G residue 42 LEU Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 170 GLN Chi-restraints excluded: chain G residue 186 PHE Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 201 TYR Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 17 VAL Chi-restraints excluded: chain H residue 19 LEU Chi-restraints excluded: chain H residue 53 ASP Chi-restraints excluded: chain H residue 88 VAL Chi-restraints excluded: chain H residue 120 LEU Chi-restraints excluded: chain H residue 125 HIS Chi-restraints excluded: chain H residue 137 SER Chi-restraints excluded: chain H residue 192 GLU Chi-restraints excluded: chain I residue 6 PHE Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 75 THR Chi-restraints excluded: chain I residue 76 ILE Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 89 ILE Chi-restraints excluded: chain I residue 91 LEU Chi-restraints excluded: chain I residue 110 LEU Chi-restraints excluded: chain I residue 120 THR Chi-restraints excluded: chain J residue 32 ASN Chi-restraints excluded: chain J residue 45 LEU Chi-restraints excluded: chain J residue 65 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 90 VAL Chi-restraints excluded: chain K residue 47 CYS Chi-restraints excluded: chain K residue 89 MET Chi-restraints excluded: chain K residue 138 LYS Chi-restraints excluded: chain L residue 19 VAL Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 29 SER Chi-restraints excluded: chain L residue 83 ILE Chi-restraints excluded: chain L residue 109 ILE Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 118 VAL Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 121 ASP Chi-restraints excluded: chain L residue 129 VAL Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 91 ASP Chi-restraints excluded: chain N residue 15 THR Chi-restraints excluded: chain N residue 19 SER Chi-restraints excluded: chain N residue 40 LEU Chi-restraints excluded: chain N residue 49 VAL Chi-restraints excluded: chain N residue 55 LYS Chi-restraints excluded: chain O residue 57 THR Chi-restraints excluded: chain O residue 98 LEU Chi-restraints excluded: chain O residue 108 ILE Chi-restraints excluded: chain P residue 7 ILE Chi-restraints excluded: chain P residue 27 LEU Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 37 CYS Chi-restraints excluded: chain P residue 66 VAL Chi-restraints excluded: chain P residue 76 ASN Chi-restraints excluded: chain P residue 93 LEU Chi-restraints excluded: chain P residue 98 TYR Chi-restraints excluded: chain P residue 120 TYR Chi-restraints excluded: chain Q residue 23 TYR Chi-restraints excluded: chain Q residue 105 THR Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 25 VAL Chi-restraints excluded: chain R residue 32 SER Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 40 CYS Chi-restraints excluded: chain R residue 43 CYS Chi-restraints excluded: chain S residue 7 GLU Chi-restraints excluded: chain S residue 18 PHE Chi-restraints excluded: chain S residue 27 VAL Chi-restraints excluded: chain S residue 42 HIS Chi-restraints excluded: chain S residue 43 LEU Chi-restraints excluded: chain S residue 46 HIS Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 87 ILE Chi-restraints excluded: chain T residue 20 VAL Chi-restraints excluded: chain T residue 33 ILE Chi-restraints excluded: chain T residue 40 ASP Chi-restraints excluded: chain T residue 60 LEU Chi-restraints excluded: chain T residue 62 VAL Chi-restraints excluded: chain U residue 11 VAL Chi-restraints excluded: chain U residue 35 VAL Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain U residue 51 TYR Chi-restraints excluded: chain U residue 60 ILE Chi-restraints excluded: chain U residue 83 ASP Chi-restraints excluded: chain U residue 98 LEU Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain V residue 56 THR Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 70 ILE Chi-restraints excluded: chain V residue 79 LEU Chi-restraints excluded: chain W residue 25 LYS Chi-restraints excluded: chain W residue 28 LYS Chi-restraints excluded: chain W residue 36 ARG Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 63 THR Chi-restraints excluded: chain W residue 66 MET Chi-restraints excluded: chain X residue 73 HIS Chi-restraints excluded: chain X residue 75 ASN Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 130 ILE Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain Z residue 171 ILE Chi-restraints excluded: chain a residue 24 ILE Chi-restraints excluded: chain a residue 39 LYS Chi-restraints excluded: chain a residue 52 ARG Chi-restraints excluded: chain a residue 88 ARG Chi-restraints excluded: chain a residue 154 LYS Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 189 CYS Chi-restraints excluded: chain a residue 206 LEU Chi-restraints excluded: chain a residue 221 VAL Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 242 ARG Chi-restraints excluded: chain a residue 244 ARG Chi-restraints excluded: chain a residue 259 THR Chi-restraints excluded: chain a residue 267 SER Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 5 LEU Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 31 CYS Chi-restraints excluded: chain b residue 48 GLN Chi-restraints excluded: chain b residue 66 HIS Chi-restraints excluded: chain b residue 80 GLU Chi-restraints excluded: chain b residue 81 ILE Chi-restraints excluded: chain b residue 105 THR Chi-restraints excluded: chain b residue 116 VAL Chi-restraints excluded: chain b residue 120 TRP Chi-restraints excluded: chain b residue 132 HIS Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 143 ASN Chi-restraints excluded: chain b residue 151 TYR Chi-restraints excluded: chain b residue 155 LYS Chi-restraints excluded: chain b residue 156 MET Chi-restraints excluded: chain b residue 172 VAL Chi-restraints excluded: chain b residue 176 ILE Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 23 ASP Chi-restraints excluded: chain c residue 50 SER Chi-restraints excluded: chain c residue 65 TRP Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 136 THR Chi-restraints excluded: chain c residue 168 ARG Chi-restraints excluded: chain c residue 172 TRP Chi-restraints excluded: chain c residue 174 VAL Chi-restraints excluded: chain c residue 184 TYR Chi-restraints excluded: chain d residue 20 ILE Chi-restraints excluded: chain d residue 60 LEU Chi-restraints excluded: chain d residue 62 LEU Chi-restraints excluded: chain d residue 64 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 83 ARG Chi-restraints excluded: chain d residue 86 MET Chi-restraints excluded: chain d residue 101 ILE Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 131 TYR Chi-restraints excluded: chain e residue 15 VAL Chi-restraints excluded: chain e residue 19 VAL Chi-restraints excluded: chain e residue 58 GLU Chi-restraints excluded: chain e residue 70 THR Chi-restraints excluded: chain e residue 83 TYR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 122 THR Chi-restraints excluded: chain e residue 137 ASP Chi-restraints excluded: chain e residue 159 GLU Chi-restraints excluded: chain f residue 22 THR Chi-restraints excluded: chain f residue 30 ILE Chi-restraints excluded: chain f residue 38 HIS Chi-restraints excluded: chain f residue 50 ASP Chi-restraints excluded: chain f residue 58 ASP Chi-restraints excluded: chain f residue 62 VAL Chi-restraints excluded: chain g residue 24 VAL Chi-restraints excluded: chain g residue 40 VAL Chi-restraints excluded: chain g residue 57 VAL Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 77 ILE Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain g residue 90 GLN Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 98 VAL Chi-restraints excluded: chain g residue 114 ILE Chi-restraints excluded: chain g residue 120 GLU Chi-restraints excluded: chain g residue 122 LEU Chi-restraints excluded: chain h residue 52 GLU Chi-restraints excluded: chain h residue 62 LEU Chi-restraints excluded: chain h residue 128 HIS Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain i residue 38 GLU Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 67 ARG Chi-restraints excluded: chain i residue 83 MET Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain j residue 2 ARG Chi-restraints excluded: chain j residue 3 HIS Chi-restraints excluded: chain j residue 13 HIS Chi-restraints excluded: chain j residue 15 SER Chi-restraints excluded: chain j residue 51 LEU Chi-restraints excluded: chain j residue 54 LEU Chi-restraints excluded: chain j residue 56 LYS Chi-restraints excluded: chain j residue 79 LEU Chi-restraints excluded: chain j residue 97 VAL Chi-restraints excluded: chain j residue 107 ASP Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain k residue 12 PHE Chi-restraints excluded: chain k residue 17 ARG Chi-restraints excluded: chain k residue 32 LEU Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 63 THR Chi-restraints excluded: chain k residue 65 VAL Chi-restraints excluded: chain k residue 73 LEU Chi-restraints excluded: chain l residue 14 TYR Chi-restraints excluded: chain l residue 23 ARG Chi-restraints excluded: chain l residue 50 ILE Chi-restraints excluded: chain l residue 52 ILE Chi-restraints excluded: chain l residue 53 ARG Chi-restraints excluded: chain l residue 60 THR Chi-restraints excluded: chain l residue 62 THR Chi-restraints excluded: chain l residue 99 LEU Chi-restraints excluded: chain l residue 102 ILE Chi-restraints excluded: chain l residue 104 ASN Chi-restraints excluded: chain l residue 107 ASP Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 72 HIS Chi-restraints excluded: chain m residue 89 GLU Chi-restraints excluded: chain m residue 94 ASN Chi-restraints excluded: chain m residue 111 GLU Chi-restraints excluded: chain n residue 22 VAL Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 64 HIS Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain n residue 92 THR Chi-restraints excluded: chain n residue 99 ILE Chi-restraints excluded: chain o residue 13 SER Chi-restraints excluded: chain o residue 36 LEU Chi-restraints excluded: chain o residue 45 TYR Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 96 ILE Chi-restraints excluded: chain o residue 103 ILE Chi-restraints excluded: chain p residue 9 LEU Chi-restraints excluded: chain p residue 75 ASP Chi-restraints excluded: chain q residue 23 ARG Chi-restraints excluded: chain q residue 42 VAL Chi-restraints excluded: chain q residue 86 ARG Chi-restraints excluded: chain r residue 28 MET Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 45 ASP Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 80 ARG Chi-restraints excluded: chain r residue 87 ASP Chi-restraints excluded: chain r residue 100 VAL Chi-restraints excluded: chain r residue 133 ILE Chi-restraints excluded: chain r residue 157 LEU Chi-restraints excluded: chain r residue 171 ILE Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 24 LYS Chi-restraints excluded: chain s residue 31 VAL Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain s residue 63 VAL Chi-restraints excluded: chain t residue 47 ASP Chi-restraints excluded: chain t residue 56 LEU Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 60 ASN Chi-restraints excluded: chain u residue 9 VAL Chi-restraints excluded: chain u residue 36 VAL Chi-restraints excluded: chain u residue 43 ILE Chi-restraints excluded: chain u residue 48 GLU Chi-restraints excluded: chain v residue 14 ILE Chi-restraints excluded: chain v residue 22 ILE Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 32 TYR Chi-restraints excluded: chain v residue 42 PHE Chi-restraints excluded: chain w residue 9 LYS Chi-restraints excluded: chain w residue 12 SER Chi-restraints excluded: chain w residue 31 VAL Chi-restraints excluded: chain w residue 44 THR Chi-restraints excluded: chain w residue 45 VAL Chi-restraints excluded: chain x residue 30 THR Chi-restraints excluded: chain x residue 52 VAL Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain z residue 22 VAL Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 31 HIS Chi-restraints excluded: chain z residue 49 VAL Chi-restraints excluded: chain z residue 52 LYS Chi-restraints excluded: chain z residue 60 LEU Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 103 VAL Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain B residue 189 LYS Chi-restraints excluded: chain B residue 215 LEU Chi-restraints excluded: chain B residue 222 VAL Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 269 ARG Chi-restraints excluded: chain B residue 273 ASP Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 294 PHE Chi-restraints excluded: chain B residue 305 LEU Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 330 LEU Chi-restraints excluded: chain B residue 348 PHE Chi-restraints excluded: chain B residue 352 LEU Chi-restraints excluded: chain B residue 361 LEU Chi-restraints excluded: chain B residue 368 SER Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 431 LYS Chi-restraints excluded: chain B residue 432 ARG Chi-restraints excluded: chain B residue 439 ASN Chi-restraints excluded: chain B residue 464 HIS Chi-restraints excluded: chain B residue 496 VAL Chi-restraints excluded: chain B residue 506 PHE Chi-restraints excluded: chain B residue 509 HIS Chi-restraints excluded: chain B residue 530 ARG Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 541 ILE Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain B residue 584 LEU Chi-restraints excluded: chain B residue 590 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1105 random chunks: chunk 359 optimal weight: 10.0000 chunk 961 optimal weight: 8.9990 chunk 211 optimal weight: 10.0000 chunk 627 optimal weight: 10.0000 chunk 263 optimal weight: 7.9990 chunk 1069 optimal weight: 20.0000 chunk 887 optimal weight: 9.9990 chunk 495 optimal weight: 10.0000 chunk 88 optimal weight: 20.0000 chunk 353 optimal weight: 8.9990 chunk 561 optimal weight: 7.9990 overall best weight: 8.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 33 ASN ** 3 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 89 HIS ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 81 HIS ** P 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 16 HIS ** Z 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 71 GLN ** Z 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 172 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 201 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 48 GLN ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 160 ASN ** e 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 13 GLN j 31 HIS k 38 GLN ** n 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 31 HIS ** r 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 31 HIS ** B 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 ASN ** B 577 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6580 moved from start: 0.4200 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.135 165987 Z= 0.538 Angle : 1.090 22.573 247561 Z= 0.534 Chirality : 0.053 0.809 31276 Planarity : 0.009 0.163 13958 Dihedral : 26.241 179.804 81883 Min Nonbonded Distance : 1.891 Molprobity Statistics. All-atom Clashscore : 32.95 Ramachandran Plot: Outliers : 2.62 % Allowed : 19.80 % Favored : 77.59 % Rotamer: Outliers : 10.37 % Allowed : 23.51 % Favored : 66.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.75 % Twisted General : 0.43 % 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: -4.14 (0.09), residues: 6536 helix: -1.20 (0.11), residues: 1914 sheet: -2.84 (0.15), residues: 948 loop : -3.76 (0.09), residues: 3674 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.003 TRP z 34 HIS 0.035 0.003 HIS z 31 PHE 0.051 0.004 PHE k 12 TYR 0.047 0.003 TYR f 4 ARG 0.032 0.001 ARG o 25 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2009 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 559 poor density : 1450 time to evaluate : 6.702 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 1 MET cc_start: 0.3278 (ttt) cc_final: 0.2907 (ttt) REVERT: 1 9 ARG cc_start: 0.8191 (ttp-110) cc_final: 0.7950 (ttm110) REVERT: 1 33 LYS cc_start: 0.7639 (mmmt) cc_final: 0.7347 (mtmt) REVERT: 3 56 GLU cc_start: 0.8619 (mp0) cc_final: 0.8343 (mp0) REVERT: 3 112 MET cc_start: 0.7697 (tpt) cc_final: 0.7379 (tpp) REVERT: F 21 ARG cc_start: 0.8021 (ptp90) cc_final: 0.7028 (ppt170) REVERT: F 147 LYS cc_start: 0.7464 (OUTLIER) cc_final: 0.7255 (ttmt) REVERT: F 150 SER cc_start: 0.8884 (t) cc_final: 0.8600 (m) REVERT: F 157 ARG cc_start: 0.8958 (ttp-170) cc_final: 0.8294 (ttp80) REVERT: F 175 ARG cc_start: 0.8466 (ttp-170) cc_final: 0.7771 (mmm-85) REVERT: G 10 PHE cc_start: 0.6339 (OUTLIER) cc_final: 0.5406 (m-80) REVERT: G 26 LYS cc_start: 0.8101 (mptt) cc_final: 0.7831 (tptp) REVERT: G 104 GLN cc_start: 0.6820 (mm-40) cc_final: 0.6167 (mp10) REVERT: G 122 GLU cc_start: 0.7881 (mt-10) cc_final: 0.7196 (pp20) REVERT: G 128 PHE cc_start: 0.7005 (p90) cc_final: 0.6664 (p90) REVERT: G 147 LYS cc_start: 0.7417 (mmtm) cc_final: 0.7042 (mmmm) REVERT: H 77 ASN cc_start: 0.8365 (m110) cc_final: 0.7994 (m110) REVERT: H 85 LYS cc_start: 0.8602 (ttpp) cc_final: 0.7855 (mtmt) REVERT: H 99 SER cc_start: 0.7278 (p) cc_final: 0.6944 (p) REVERT: H 129 ASN cc_start: 0.6572 (m-40) cc_final: 0.6057 (m-40) REVERT: H 132 ARG cc_start: 0.6847 (OUTLIER) cc_final: 0.6006 (ttm110) REVERT: H 159 ARG cc_start: 0.8998 (tpp80) cc_final: 0.8317 (ttp80) REVERT: I 12 LEU cc_start: 0.7453 (tp) cc_final: 0.7145 (tp) REVERT: I 19 MET cc_start: 0.7665 (tpp) cc_final: 0.5469 (tpp) REVERT: I 32 VAL cc_start: 0.9116 (t) cc_final: 0.8820 (p) REVERT: I 40 ARG cc_start: 0.7718 (ttt90) cc_final: 0.6822 (ttp-170) REVERT: I 47 LYS cc_start: 0.8039 (mtmm) cc_final: 0.7423 (mttp) REVERT: I 66 MET cc_start: 0.7921 (tpp) cc_final: 0.7488 (tpp) REVERT: I 68 GLU cc_start: 0.7683 (tp30) cc_final: 0.7474 (tp30) REVERT: I 133 TYR cc_start: 0.7044 (m-80) cc_final: 0.6706 (m-10) REVERT: I 150 ARG cc_start: 0.8625 (tpp-160) cc_final: 0.8343 (tpp80) REVERT: J 42 GLU cc_start: 0.5887 (tm-30) cc_final: 0.5659 (tm-30) REVERT: J 50 TYR cc_start: 0.6693 (p90) cc_final: 0.6357 (p90) REVERT: J 69 GLU cc_start: 0.6155 (pm20) cc_final: 0.5613 (mt-10) REVERT: K 72 ARG cc_start: 0.6573 (mmm160) cc_final: 0.6210 (mmm160) REVERT: K 90 GLU cc_start: 0.7375 (mm-30) cc_final: 0.6921 (mm-30) REVERT: K 113 GLU cc_start: 0.6215 (OUTLIER) cc_final: 0.5349 (pm20) REVERT: K 138 LYS cc_start: 0.5731 (OUTLIER) cc_final: 0.5134 (tptp) REVERT: L 1 MET cc_start: 0.6577 (ttp) cc_final: 0.5983 (ppp) REVERT: L 2 LEU cc_start: 0.7931 (mt) cc_final: 0.7422 (mp) REVERT: L 60 ARG cc_start: 0.7407 (OUTLIER) cc_final: 0.6609 (ttm170) REVERT: L 81 HIS cc_start: 0.8279 (m170) cc_final: 0.8076 (m-70) REVERT: L 82 HIS cc_start: 0.6568 (t70) cc_final: 0.5950 (t70) REVERT: M 59 PHE cc_start: 0.7106 (m-80) cc_final: 0.6766 (m-80) REVERT: M 101 PHE cc_start: 0.5950 (m-80) cc_final: 0.5302 (m-80) REVERT: N 22 LYS cc_start: 0.8511 (mmtp) cc_final: 0.7982 (tmtt) REVERT: O 55 LYS cc_start: 0.7111 (mttt) cc_final: 0.6735 (mtmm) REVERT: P 7 ILE cc_start: 0.7543 (OUTLIER) cc_final: 0.7308 (mm) REVERT: P 114 LYS cc_start: 0.8376 (mtpt) cc_final: 0.7877 (mtmt) REVERT: Q 61 GLU cc_start: 0.7513 (tm-30) cc_final: 0.7270 (tm-30) REVERT: Q 82 MET cc_start: 0.8088 (ptt) cc_final: 0.7881 (ptt) REVERT: Q 94 ARG cc_start: 0.7087 (mtt180) cc_final: 0.6701 (mtt180) REVERT: R 16 PHE cc_start: 0.6598 (m-80) cc_final: 0.6302 (m-80) REVERT: S 4 THR cc_start: 0.8612 (p) cc_final: 0.7611 (p) REVERT: S 7 GLU cc_start: 0.8505 (OUTLIER) cc_final: 0.7994 (mp0) REVERT: S 8 LYS cc_start: 0.8303 (mtpt) cc_final: 0.8051 (mtpp) REVERT: S 62 GLN cc_start: 0.8305 (tp40) cc_final: 0.8051 (tp40) REVERT: T 11 SER cc_start: 0.8850 (p) cc_final: 0.8514 (t) REVERT: T 25 ARG cc_start: 0.6904 (mtm110) cc_final: 0.6613 (mtm180) REVERT: T 65 GLN cc_start: 0.7813 (mm110) cc_final: 0.7433 (tm-30) REVERT: T 71 ARG cc_start: 0.6110 (ttm110) cc_final: 0.5772 (tpt90) REVERT: U 27 PHE cc_start: 0.7074 (p90) cc_final: 0.6734 (p90) REVERT: U 45 HIS cc_start: 0.8378 (t-90) cc_final: 0.7976 (t-90) REVERT: U 78 GLU cc_start: 0.7509 (tp30) cc_final: 0.6319 (tm-30) REVERT: U 91 ARG cc_start: 0.7681 (ttp80) cc_final: 0.7280 (tmm160) REVERT: U 93 GLN cc_start: 0.8684 (mm-40) cc_final: 0.8382 (mm-40) REVERT: U 95 TYR cc_start: 0.6931 (m-10) cc_final: 0.6379 (m-10) REVERT: V 68 LYS cc_start: 0.7596 (OUTLIER) cc_final: 0.7330 (mppt) REVERT: W 66 MET cc_start: 0.5377 (pp-130) cc_final: 0.4763 (pp-130) REVERT: X 45 GLN cc_start: 0.7800 (mm-40) cc_final: 0.7286 (mm-40) REVERT: X 56 MET cc_start: 0.9037 (OUTLIER) cc_final: 0.8535 (tpp) REVERT: X 73 HIS cc_start: 0.6864 (OUTLIER) cc_final: 0.6496 (m-70) REVERT: X 86 ARG cc_start: 0.8470 (ptp-170) cc_final: 0.8091 (ttp-110) REVERT: Y 21 TYR cc_start: 0.7119 (m-80) cc_final: 0.6660 (m-80) REVERT: Z 130 ILE cc_start: 0.3633 (OUTLIER) cc_final: 0.3286 (tp) REVERT: a 70 TRP cc_start: 0.8019 (p90) cc_final: 0.7153 (p90) REVERT: a 83 GLU cc_start: 0.7425 (pt0) cc_final: 0.7039 (mm-30) REVERT: a 143 HIS cc_start: 0.7102 (p-80) cc_final: 0.6508 (p-80) REVERT: a 166 GLN cc_start: 0.7289 (tp-100) cc_final: 0.6195 (tp40) REVERT: a 171 ASP cc_start: 0.6141 (t0) cc_final: 0.5872 (t0) REVERT: a 176 ARG cc_start: 0.7149 (tpp-160) cc_final: 0.6727 (ttm170) REVERT: a 257 LEU cc_start: 0.7108 (mt) cc_final: 0.6816 (mt) REVERT: a 261 LYS cc_start: 0.6933 (mttt) cc_final: 0.5951 (ptmt) REVERT: b 19 ARG cc_start: 0.5445 (ttp80) cc_final: 0.3335 (ttp-170) REVERT: b 58 ARG cc_start: 0.7234 (OUTLIER) cc_final: 0.6576 (ttp-170) REVERT: b 64 LYS cc_start: 0.8082 (mttm) cc_final: 0.7325 (ttmm) REVERT: b 73 GLU cc_start: 0.5559 (tm-30) cc_final: 0.4697 (tm-30) REVERT: b 79 ARG cc_start: 0.7030 (ttt180) cc_final: 0.6400 (ttt90) REVERT: b 83 ASP cc_start: 0.6960 (t0) cc_final: 0.6522 (t0) REVERT: b 117 MET cc_start: 0.8571 (mmm) cc_final: 0.8203 (mtm) REVERT: b 135 HIS cc_start: 0.5092 (OUTLIER) cc_final: 0.4215 (t70) REVERT: c 168 ARG cc_start: 0.5053 (OUTLIER) cc_final: 0.4021 (ptm-80) REVERT: c 190 GLU cc_start: 0.8108 (tp30) cc_final: 0.7894 (tp30) REVERT: c 199 TRP cc_start: 0.7750 (m100) cc_final: 0.7478 (m100) REVERT: d 101 ILE cc_start: 0.7784 (OUTLIER) cc_final: 0.7557 (tp) REVERT: d 137 GLU cc_start: 0.7873 (tt0) cc_final: 0.7273 (mp0) REVERT: e 41 MET cc_start: 0.7109 (tpp) cc_final: 0.6823 (tpp) REVERT: e 42 ARG cc_start: 0.8046 (ttm110) cc_final: 0.7745 (mtm110) REVERT: e 119 GLU cc_start: 0.8395 (tp30) cc_final: 0.7645 (pm20) REVERT: e 159 GLU cc_start: 0.8355 (OUTLIER) cc_final: 0.7992 (pm20) REVERT: f 19 GLU cc_start: 0.8239 (tt0) cc_final: 0.7534 (mt-10) REVERT: f 73 THR cc_start: 0.7521 (p) cc_final: 0.7134 (t) REVERT: g 7 TYR cc_start: 0.8053 (m-80) cc_final: 0.7380 (m-80) REVERT: g 25 LEU cc_start: 0.7619 (tt) cc_final: 0.7342 (tp) REVERT: g 120 GLU cc_start: 0.4807 (OUTLIER) cc_final: 0.4433 (mt-10) REVERT: h 13 ASN cc_start: 0.7414 (p0) cc_final: 0.6941 (p0) REVERT: h 75 ILE cc_start: 0.7775 (OUTLIER) cc_final: 0.7433 (mp) REVERT: h 128 HIS cc_start: 0.5265 (OUTLIER) cc_final: 0.4870 (p90) REVERT: i 12 GLN cc_start: 0.8696 (tp40) cc_final: 0.8073 (tt0) REVERT: i 32 TYR cc_start: 0.6145 (OUTLIER) cc_final: 0.5789 (m-80) REVERT: i 37 LEU cc_start: 0.8092 (mm) cc_final: 0.7812 (mm) REVERT: i 80 GLU cc_start: 0.8021 (pm20) cc_final: 0.7428 (pt0) REVERT: i 85 LYS cc_start: 0.5868 (tptp) cc_final: 0.5577 (tptp) REVERT: i 124 LYS cc_start: 0.6827 (OUTLIER) cc_final: 0.6603 (mttm) REVERT: j 2 ARG cc_start: 0.4720 (OUTLIER) cc_final: 0.4264 (mtm180) REVERT: j 72 ASP cc_start: 0.7956 (m-30) cc_final: 0.7347 (m-30) REVERT: j 82 GLU cc_start: 0.8029 (tp30) cc_final: 0.7144 (mp0) REVERT: j 103 ARG cc_start: 0.7504 (mtt90) cc_final: 0.7069 (mmm-85) REVERT: j 105 ARG cc_start: 0.6705 (OUTLIER) cc_final: 0.6393 (tpt170) REVERT: j 115 GLU cc_start: 0.7979 (pm20) cc_final: 0.7265 (pm20) REVERT: k 33 LYS cc_start: 0.7772 (mttt) cc_final: 0.7247 (ptpp) REVERT: k 64 GLU cc_start: 0.8697 (tp30) cc_final: 0.8297 (tp30) REVERT: l 26 ASP cc_start: 0.7600 (t70) cc_final: 0.6972 (t70) REVERT: l 36 GLU cc_start: 0.7239 (mt-10) cc_final: 0.6412 (tt0) REVERT: l 84 GLN cc_start: 0.7837 (tt0) cc_final: 0.7573 (tt0) REVERT: m 85 LYS cc_start: 0.8485 (tttt) cc_final: 0.8191 (mttt) REVERT: m 111 GLU cc_start: 0.9023 (OUTLIER) cc_final: 0.8720 (pp20) REVERT: n 23 GLU cc_start: 0.6676 (tt0) cc_final: 0.5999 (tt0) REVERT: n 76 LYS cc_start: 0.5911 (mmtt) cc_final: 0.4818 (mmtt) REVERT: n 89 GLN cc_start: 0.6345 (tt0) cc_final: 0.5849 (tt0) REVERT: n 91 TYR cc_start: 0.5245 (m-10) cc_final: 0.4411 (m-10) REVERT: q 29 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7273 (mp0) REVERT: q 50 ARG cc_start: 0.8910 (ttp80) cc_final: 0.8603 (tpm170) REVERT: q 54 LYS cc_start: 0.7596 (mmmt) cc_final: 0.7141 (mmtt) REVERT: q 68 HIS cc_start: 0.6508 (t-170) cc_final: 0.6292 (t-170) REVERT: q 86 ARG cc_start: 0.6836 (OUTLIER) cc_final: 0.6144 (ttt-90) REVERT: r 13 GLU cc_start: 0.7989 (tp30) cc_final: 0.7466 (pm20) REVERT: s 17 GLN cc_start: 0.6721 (mm110) cc_final: 0.6340 (mm-40) REVERT: t 26 GLU cc_start: 0.8122 (mm-30) cc_final: 0.7731 (tp30) REVERT: t 28 MET cc_start: 0.8343 (OUTLIER) cc_final: 0.7832 (tpp) REVERT: t 39 LEU cc_start: 0.7564 (OUTLIER) cc_final: 0.7340 (mt) REVERT: t 64 ARG cc_start: 0.7490 (mmm-85) cc_final: 0.7113 (mtm-85) REVERT: u 40 THR cc_start: 0.7305 (m) cc_final: 0.6841 (p) REVERT: u 44 ARG cc_start: 0.5359 (OUTLIER) cc_final: 0.5129 (ttm110) REVERT: v 32 TYR cc_start: 0.6290 (OUTLIER) cc_final: 0.5681 (p90) REVERT: v 46 GLN cc_start: 0.5741 (tm-30) cc_final: 0.5084 (tm-30) REVERT: v 62 ARG cc_start: 0.8748 (ttt180) cc_final: 0.8468 (tmm160) REVERT: w 39 MET cc_start: 0.7412 (mmt) cc_final: 0.7068 (mmm) REVERT: x 12 GLU cc_start: 0.7037 (tt0) cc_final: 0.6368 (tm-30) REVERT: x 44 ARG cc_start: 0.6018 (OUTLIER) cc_final: 0.5341 (mtm180) REVERT: y 41 ARG cc_start: 0.6552 (ttm170) cc_final: 0.5880 (mmt90) REVERT: z 35 GLN cc_start: 0.7145 (OUTLIER) cc_final: 0.6156 (mm-40) REVERT: B 541 ILE cc_start: 0.3905 (OUTLIER) cc_final: 0.3651 (pt) REVERT: B 554 LEU cc_start: 0.5907 (OUTLIER) cc_final: 0.5289 (tt) outliers start: 559 outliers final: 404 residues processed: 1772 average time/residue: 1.4832 time to fit residues: 4492.8933 Evaluate side-chains 1837 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 438 poor density : 1399 time to evaluate : 6.690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 101 TRP Chi-restraints excluded: chain F residue 58 ILE Chi-restraints excluded: chain F residue 86 GLU Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 106 LYS Chi-restraints excluded: chain F residue 132 LYS Chi-restraints excluded: chain F residue 147 LYS Chi-restraints excluded: chain F residue 154 LEU Chi-restraints excluded: chain F residue 164 VAL Chi-restraints excluded: chain F residue 185 ILE Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain F residue 201 ILE Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain G residue 3 ASN Chi-restraints excluded: chain G residue 6 HIS Chi-restraints excluded: chain G residue 10 PHE Chi-restraints excluded: chain G residue 15 THR Chi-restraints excluded: chain G residue 36 ASP Chi-restraints excluded: chain G residue 39 ILE Chi-restraints excluded: chain G residue 42 LEU Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 157 ILE Chi-restraints excluded: chain G residue 170 GLN Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 186 PHE Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 201 TYR Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 17 VAL Chi-restraints excluded: chain H residue 19 LEU Chi-restraints excluded: chain H residue 88 VAL Chi-restraints excluded: chain H residue 120 LEU Chi-restraints excluded: chain H residue 125 HIS Chi-restraints excluded: chain H residue 132 ARG Chi-restraints excluded: chain H residue 137 SER Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 75 THR Chi-restraints excluded: chain I residue 76 ILE Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 89 ILE Chi-restraints excluded: chain I residue 91 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 110 LEU Chi-restraints excluded: chain I residue 120 THR Chi-restraints excluded: chain I residue 147 ASP Chi-restraints excluded: chain J residue 5 GLU Chi-restraints excluded: chain J residue 7 ASN Chi-restraints excluded: chain J residue 22 GLU Chi-restraints excluded: chain J residue 32 ASN Chi-restraints excluded: chain J residue 45 LEU Chi-restraints excluded: chain J residue 65 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 90 VAL Chi-restraints excluded: chain K residue 17 VAL Chi-restraints excluded: chain K residue 24 THR Chi-restraints excluded: chain K residue 47 CYS Chi-restraints excluded: chain K residue 89 MET Chi-restraints excluded: chain K residue 113 GLU Chi-restraints excluded: chain K residue 138 LYS Chi-restraints excluded: chain K residue 141 VAL Chi-restraints excluded: chain L residue 19 VAL Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 29 SER Chi-restraints excluded: chain L residue 39 LEU Chi-restraints excluded: chain L residue 60 ARG Chi-restraints excluded: chain L residue 83 ILE Chi-restraints excluded: chain L residue 95 VAL Chi-restraints excluded: chain L residue 109 ILE Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 129 VAL Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 91 ASP Chi-restraints excluded: chain M residue 114 TYR Chi-restraints excluded: chain N residue 15 THR Chi-restraints excluded: chain N residue 40 LEU Chi-restraints excluded: chain N residue 49 VAL Chi-restraints excluded: chain O residue 57 THR Chi-restraints excluded: chain O residue 80 VAL Chi-restraints excluded: chain O residue 84 VAL Chi-restraints excluded: chain O residue 98 LEU Chi-restraints excluded: chain O residue 108 ILE Chi-restraints excluded: chain P residue 7 ILE Chi-restraints excluded: chain P residue 22 SER Chi-restraints excluded: chain P residue 27 LEU Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 37 CYS Chi-restraints excluded: chain P residue 66 VAL Chi-restraints excluded: chain P residue 76 ASN Chi-restraints excluded: chain P residue 93 LEU Chi-restraints excluded: chain P residue 98 TYR Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain P residue 111 LYS Chi-restraints excluded: chain P residue 120 TYR Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 23 TYR Chi-restraints excluded: chain Q residue 86 CYS Chi-restraints excluded: chain Q residue 87 TYR Chi-restraints excluded: chain Q residue 105 THR Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 25 VAL Chi-restraints excluded: chain R residue 32 SER Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 40 CYS Chi-restraints excluded: chain R residue 43 CYS Chi-restraints excluded: chain S residue 7 GLU Chi-restraints excluded: chain S residue 18 PHE Chi-restraints excluded: chain S residue 27 VAL Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 40 SER Chi-restraints excluded: chain S residue 42 HIS Chi-restraints excluded: chain S residue 43 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 46 HIS Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain S residue 87 ILE Chi-restraints excluded: chain T residue 20 VAL Chi-restraints excluded: chain T residue 22 THR Chi-restraints excluded: chain T residue 33 ILE Chi-restraints excluded: chain T residue 40 ASP Chi-restraints excluded: chain T residue 45 THR Chi-restraints excluded: chain T residue 60 LEU Chi-restraints excluded: chain U residue 35 VAL Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain U residue 58 GLU Chi-restraints excluded: chain U residue 59 ILE Chi-restraints excluded: chain U residue 83 ASP Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain V residue 56 THR Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 68 LYS Chi-restraints excluded: chain V residue 70 ILE Chi-restraints excluded: chain V residue 79 LEU Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain W residue 25 LYS Chi-restraints excluded: chain W residue 36 ARG Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain X residue 56 MET Chi-restraints excluded: chain X residue 73 HIS Chi-restraints excluded: chain X residue 75 ASN Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 130 ILE Chi-restraints excluded: chain Z residue 149 ILE Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain Z residue 171 ILE Chi-restraints excluded: chain a residue 24 ILE Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 39 LYS Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 45 ASN Chi-restraints excluded: chain a residue 52 ARG Chi-restraints excluded: chain a residue 64 ILE Chi-restraints excluded: chain a residue 65 ILE Chi-restraints excluded: chain a residue 71 ASP Chi-restraints excluded: chain a residue 99 ASP Chi-restraints excluded: chain a residue 154 LYS Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 189 CYS Chi-restraints excluded: chain a residue 205 VAL Chi-restraints excluded: chain a residue 206 LEU Chi-restraints excluded: chain a residue 221 VAL Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 242 ARG Chi-restraints excluded: chain a residue 244 ARG Chi-restraints excluded: chain a residue 259 THR Chi-restraints excluded: chain a residue 267 SER Chi-restraints excluded: chain a residue 270 ILE Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 5 LEU Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 31 CYS Chi-restraints excluded: chain b residue 58 ARG Chi-restraints excluded: chain b residue 66 HIS Chi-restraints excluded: chain b residue 80 GLU Chi-restraints excluded: chain b residue 81 ILE Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 105 THR Chi-restraints excluded: chain b residue 116 VAL Chi-restraints excluded: chain b residue 120 TRP Chi-restraints excluded: chain b residue 132 HIS Chi-restraints excluded: chain b residue 135 HIS Chi-restraints excluded: chain b residue 140 SER Chi-restraints excluded: chain b residue 143 ASN Chi-restraints excluded: chain b residue 151 TYR Chi-restraints excluded: chain b residue 156 MET Chi-restraints excluded: chain b residue 172 VAL Chi-restraints excluded: chain b residue 176 ILE Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 23 ASP Chi-restraints excluded: chain c residue 50 SER Chi-restraints excluded: chain c residue 65 TRP Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 132 VAL Chi-restraints excluded: chain c residue 136 THR Chi-restraints excluded: chain c residue 168 ARG Chi-restraints excluded: chain c residue 172 TRP Chi-restraints excluded: chain c residue 173 VAL Chi-restraints excluded: chain c residue 174 VAL Chi-restraints excluded: chain c residue 184 TYR Chi-restraints excluded: chain d residue 49 ASP Chi-restraints excluded: chain d residue 60 LEU Chi-restraints excluded: chain d residue 62 LEU Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 64 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 86 MET Chi-restraints excluded: chain d residue 101 ILE Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 131 TYR Chi-restraints excluded: chain e residue 15 VAL Chi-restraints excluded: chain e residue 19 VAL Chi-restraints excluded: chain e residue 58 GLU Chi-restraints excluded: chain e residue 70 THR Chi-restraints excluded: chain e residue 76 VAL Chi-restraints excluded: chain e residue 83 TYR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 122 THR Chi-restraints excluded: chain e residue 137 ASP Chi-restraints excluded: chain e residue 144 VAL Chi-restraints excluded: chain e residue 159 GLU Chi-restraints excluded: chain e residue 162 ILE Chi-restraints excluded: chain e residue 171 LEU Chi-restraints excluded: chain f residue 22 THR Chi-restraints excluded: chain f residue 30 ILE Chi-restraints excluded: chain f residue 38 HIS Chi-restraints excluded: chain f residue 45 ASN Chi-restraints excluded: chain f residue 50 ASP Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 56 ASN Chi-restraints excluded: chain f residue 58 ASP Chi-restraints excluded: chain f residue 90 MET Chi-restraints excluded: chain g residue 24 VAL Chi-restraints excluded: chain g residue 40 VAL Chi-restraints excluded: chain g residue 52 VAL Chi-restraints excluded: chain g residue 57 VAL Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 75 SER Chi-restraints excluded: chain g residue 77 ILE Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 114 ILE Chi-restraints excluded: chain g residue 115 VAL Chi-restraints excluded: chain g residue 120 GLU Chi-restraints excluded: chain h residue 29 LYS Chi-restraints excluded: chain h residue 32 THR Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain h residue 62 LEU Chi-restraints excluded: chain h residue 75 ILE Chi-restraints excluded: chain h residue 115 LEU Chi-restraints excluded: chain h residue 126 VAL Chi-restraints excluded: chain h residue 128 HIS Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain i residue 32 TYR Chi-restraints excluded: chain i residue 38 GLU Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 52 VAL Chi-restraints excluded: chain i residue 67 ARG Chi-restraints excluded: chain i residue 83 MET Chi-restraints excluded: chain i residue 124 LYS Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain j residue 2 ARG Chi-restraints excluded: chain j residue 3 HIS Chi-restraints excluded: chain j residue 13 HIS Chi-restraints excluded: chain j residue 15 SER Chi-restraints excluded: chain j residue 48 VAL Chi-restraints excluded: chain j residue 52 ILE Chi-restraints excluded: chain j residue 54 LEU Chi-restraints excluded: chain j residue 56 LYS Chi-restraints excluded: chain j residue 79 LEU Chi-restraints excluded: chain j residue 97 VAL Chi-restraints excluded: chain j residue 105 ARG Chi-restraints excluded: chain j residue 107 ASP Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain k residue 12 PHE Chi-restraints excluded: chain k residue 17 ARG Chi-restraints excluded: chain k residue 27 SER Chi-restraints excluded: chain k residue 32 LEU Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 63 THR Chi-restraints excluded: chain k residue 65 VAL Chi-restraints excluded: chain k residue 73 LEU Chi-restraints excluded: chain l residue 23 ARG Chi-restraints excluded: chain l residue 50 ILE Chi-restraints excluded: chain l residue 52 ILE Chi-restraints excluded: chain l residue 76 PHE Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 99 LEU Chi-restraints excluded: chain l residue 102 ILE Chi-restraints excluded: chain l residue 104 ASN Chi-restraints excluded: chain l residue 107 ASP Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain m residue 17 ILE Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 38 THR Chi-restraints excluded: chain m residue 47 TYR Chi-restraints excluded: chain m residue 72 HIS Chi-restraints excluded: chain m residue 78 THR Chi-restraints excluded: chain m residue 89 GLU Chi-restraints excluded: chain m residue 111 GLU Chi-restraints excluded: chain n residue 22 VAL Chi-restraints excluded: chain n residue 29 PRO Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 64 HIS Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain n residue 92 THR Chi-restraints excluded: chain n residue 99 ILE Chi-restraints excluded: chain o residue 13 SER Chi-restraints excluded: chain o residue 36 LEU Chi-restraints excluded: chain o residue 45 TYR Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 96 ILE Chi-restraints excluded: chain o residue 103 ILE Chi-restraints excluded: chain p residue 9 LEU Chi-restraints excluded: chain p residue 31 HIS Chi-restraints excluded: chain p residue 75 ASP Chi-restraints excluded: chain q residue 42 VAL Chi-restraints excluded: chain q residue 86 ARG Chi-restraints excluded: chain r residue 16 SER Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 45 ASP Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 75 ASN Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 80 ARG Chi-restraints excluded: chain r residue 87 ASP Chi-restraints excluded: chain r residue 133 ILE Chi-restraints excluded: chain r residue 157 LEU Chi-restraints excluded: chain r residue 163 LEU Chi-restraints excluded: chain r residue 171 ILE Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 24 LYS Chi-restraints excluded: chain s residue 31 VAL Chi-restraints excluded: chain s residue 36 ILE Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain s residue 63 VAL Chi-restraints excluded: chain s residue 64 ASP Chi-restraints excluded: chain t residue 28 MET Chi-restraints excluded: chain t residue 39 LEU Chi-restraints excluded: chain t residue 43 HIS Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 60 ASN Chi-restraints excluded: chain u residue 9 VAL Chi-restraints excluded: chain u residue 29 ARG Chi-restraints excluded: chain u residue 36 VAL Chi-restraints excluded: chain u residue 44 ARG Chi-restraints excluded: chain u residue 48 GLU Chi-restraints excluded: chain v residue 14 ILE Chi-restraints excluded: chain v residue 22 ILE Chi-restraints excluded: chain v residue 30 GLU Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 32 TYR Chi-restraints excluded: chain v residue 42 PHE Chi-restraints excluded: chain v residue 52 THR Chi-restraints excluded: chain v residue 57 GLU Chi-restraints excluded: chain w residue 4 HIS Chi-restraints excluded: chain w residue 9 LYS Chi-restraints excluded: chain w residue 12 SER Chi-restraints excluded: chain w residue 31 VAL Chi-restraints excluded: chain w residue 44 THR Chi-restraints excluded: chain w residue 45 VAL Chi-restraints excluded: chain w residue 57 VAL Chi-restraints excluded: chain x residue 29 ASN Chi-restraints excluded: chain x residue 30 THR Chi-restraints excluded: chain x residue 35 GLU Chi-restraints excluded: chain x residue 36 LEU Chi-restraints excluded: chain x residue 44 ARG Chi-restraints excluded: chain x residue 52 VAL Chi-restraints excluded: chain y residue 4 THR Chi-restraints excluded: chain y residue 30 VAL Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain y residue 43 THR Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain z residue 17 THR Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 35 GLN Chi-restraints excluded: chain z residue 49 VAL Chi-restraints excluded: chain z residue 52 LYS Chi-restraints excluded: chain z residue 60 LEU Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 37 SER Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 97 LEU Chi-restraints excluded: chain B residue 103 VAL Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 189 LYS Chi-restraints excluded: chain B residue 215 LEU Chi-restraints excluded: chain B residue 222 VAL Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 273 ASP Chi-restraints excluded: chain B residue 274 VAL Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 305 LEU Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 323 LEU Chi-restraints excluded: chain B residue 330 LEU Chi-restraints excluded: chain B residue 346 CYS Chi-restraints excluded: chain B residue 348 PHE Chi-restraints excluded: chain B residue 361 LEU Chi-restraints excluded: chain B residue 368 SER Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 431 LYS Chi-restraints excluded: chain B residue 432 ARG Chi-restraints excluded: chain B residue 489 LEU Chi-restraints excluded: chain B residue 496 VAL Chi-restraints excluded: chain B residue 506 PHE Chi-restraints excluded: chain B residue 509 HIS Chi-restraints excluded: chain B residue 515 THR Chi-restraints excluded: chain B residue 530 ARG Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 541 ILE Chi-restraints excluded: chain B residue 550 THR Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain B residue 595 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1105 random chunks: chunk 1030 optimal weight: 0.0970 chunk 120 optimal weight: 10.0000 chunk 609 optimal weight: 8.9990 chunk 780 optimal weight: 0.9980 chunk 604 optimal weight: 20.0000 chunk 899 optimal weight: 0.9990 chunk 597 optimal weight: 4.9990 chunk 1065 optimal weight: 6.9990 chunk 666 optimal weight: 4.9990 chunk 649 optimal weight: 8.9990 chunk 491 optimal weight: 10.0000 overall best weight: 2.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 37 GLN ** K 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 81 HIS M 3 GLN ** P 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 16 HIS ** Z 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 87 ASN ** a 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 111 HIS f 45 ASN ** f 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 31 HIS r 54 HIS ** v 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6506 moved from start: 0.4748 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.135 165987 Z= 0.231 Angle : 0.839 19.649 247561 Z= 0.420 Chirality : 0.043 0.758 31276 Planarity : 0.007 0.154 13958 Dihedral : 26.113 179.735 81874 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 23.18 Ramachandran Plot: Outliers : 2.48 % Allowed : 17.06 % Favored : 80.46 % Rotamer: Outliers : 8.01 % Allowed : 26.10 % Favored : 65.88 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.75 % Twisted General : 0.26 % 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: -3.83 (0.10), residues: 6536 helix: -0.84 (0.11), residues: 1926 sheet: -2.59 (0.15), residues: 969 loop : -3.67 (0.09), residues: 3641 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.003 TRP z 34 HIS 0.043 0.002 HIS p 31 PHE 0.032 0.002 PHE R 37 TYR 0.029 0.002 TYR v 67 ARG 0.011 0.001 ARG Q 93 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1940 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 432 poor density : 1508 time to evaluate : 6.574 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 1 MET cc_start: 0.3804 (ttt) cc_final: 0.3388 (ttt) REVERT: 1 9 ARG cc_start: 0.8138 (ttp-110) cc_final: 0.7887 (ttm110) REVERT: 1 18 ARG cc_start: 0.7360 (OUTLIER) cc_final: 0.7013 (ttp-170) REVERT: 1 22 ARG cc_start: 0.7034 (mmt90) cc_final: 0.6673 (mmm-85) REVERT: 1 33 LYS cc_start: 0.7675 (mmmt) cc_final: 0.7404 (mtmt) REVERT: 3 56 GLU cc_start: 0.8540 (mp0) cc_final: 0.7511 (pp20) REVERT: 3 112 MET cc_start: 0.7659 (tpt) cc_final: 0.7344 (tpp) REVERT: F 10 LEU cc_start: 0.6779 (tp) cc_final: 0.6109 (mp) REVERT: F 21 ARG cc_start: 0.8063 (ptp90) cc_final: 0.7025 (ppt170) REVERT: F 75 LYS cc_start: 0.8598 (ttpt) cc_final: 0.8272 (mmpt) REVERT: F 134 GLU cc_start: 0.5500 (mt-10) cc_final: 0.5213 (mt-10) REVERT: F 150 SER cc_start: 0.8877 (t) cc_final: 0.8646 (m) REVERT: F 157 ARG cc_start: 0.8840 (ttp-170) cc_final: 0.8204 (ttp80) REVERT: F 175 ARG cc_start: 0.8603 (ttp-170) cc_final: 0.7859 (mmm-85) REVERT: G 10 PHE cc_start: 0.6200 (OUTLIER) cc_final: 0.5547 (m-80) REVERT: G 26 LYS cc_start: 0.8018 (mptt) cc_final: 0.7769 (tptp) REVERT: G 67 THR cc_start: 0.7049 (m) cc_final: 0.6709 (p) REVERT: G 91 LEU cc_start: 0.8427 (mt) cc_final: 0.8130 (tt) REVERT: G 104 GLN cc_start: 0.6748 (mm-40) cc_final: 0.6163 (mp10) REVERT: G 118 GLN cc_start: 0.7748 (mt0) cc_final: 0.7385 (mp10) REVERT: G 122 GLU cc_start: 0.7731 (mt-10) cc_final: 0.7132 (pp20) REVERT: G 128 PHE cc_start: 0.6947 (p90) cc_final: 0.6565 (p90) REVERT: G 147 LYS cc_start: 0.7399 (mmtm) cc_final: 0.7040 (mmmm) REVERT: H 5 ILE cc_start: 0.8116 (mm) cc_final: 0.7776 (mm) REVERT: H 77 ASN cc_start: 0.8461 (m110) cc_final: 0.8175 (m110) REVERT: H 85 LYS cc_start: 0.8607 (ttpp) cc_final: 0.7934 (mtmt) REVERT: H 100 ARG cc_start: 0.6709 (ttm-80) cc_final: 0.6252 (tpp80) REVERT: H 129 ASN cc_start: 0.6756 (m-40) cc_final: 0.6256 (m-40) REVERT: H 159 ARG cc_start: 0.8935 (tpp80) cc_final: 0.8307 (ttp80) REVERT: H 165 MET cc_start: 0.6219 (ptt) cc_final: 0.5933 (ptp) REVERT: I 12 LEU cc_start: 0.7483 (tp) cc_final: 0.7156 (tp) REVERT: I 19 MET cc_start: 0.7396 (tpp) cc_final: 0.6325 (tpp) REVERT: I 40 ARG cc_start: 0.7711 (ttt90) cc_final: 0.6785 (ttp-170) REVERT: I 47 LYS cc_start: 0.8197 (mtmm) cc_final: 0.7621 (mttp) REVERT: I 66 MET cc_start: 0.7944 (tpp) cc_final: 0.7382 (tpp) REVERT: I 68 GLU cc_start: 0.7695 (tp30) cc_final: 0.7404 (tp30) REVERT: I 81 GLU cc_start: 0.6502 (mp0) cc_final: 0.6005 (mp0) REVERT: I 133 TYR cc_start: 0.7050 (m-80) cc_final: 0.6619 (m-10) REVERT: I 150 ARG cc_start: 0.8621 (tpp-160) cc_final: 0.8351 (tpp80) REVERT: J 39 LYS cc_start: 0.6238 (tmtt) cc_final: 0.5613 (mttt) REVERT: J 42 GLU cc_start: 0.5988 (tm-30) cc_final: 0.5779 (tm-30) REVERT: J 50 TYR cc_start: 0.6857 (p90) cc_final: 0.6498 (p90) REVERT: J 69 GLU cc_start: 0.6004 (pm20) cc_final: 0.5457 (mt-10) REVERT: K 72 ARG cc_start: 0.6582 (mmm160) cc_final: 0.6192 (mmm160) REVERT: K 90 GLU cc_start: 0.7617 (mm-30) cc_final: 0.7143 (mm-30) REVERT: K 113 GLU cc_start: 0.5960 (OUTLIER) cc_final: 0.5224 (pm20) REVERT: L 1 MET cc_start: 0.6538 (ttp) cc_final: 0.6047 (ppp) REVERT: L 2 LEU cc_start: 0.7773 (mt) cc_final: 0.7298 (mp) REVERT: L 4 ASP cc_start: 0.8303 (OUTLIER) cc_final: 0.7852 (m-30) REVERT: L 34 GLU cc_start: 0.8561 (mt-10) cc_final: 0.8241 (mp0) REVERT: L 60 ARG cc_start: 0.7606 (OUTLIER) cc_final: 0.6853 (ttm170) REVERT: L 82 HIS cc_start: 0.6746 (t70) cc_final: 0.6247 (t70) REVERT: M 59 PHE cc_start: 0.7064 (m-80) cc_final: 0.6612 (m-80) REVERT: M 101 PHE cc_start: 0.6109 (m-80) cc_final: 0.5383 (m-80) REVERT: M 110 GLU cc_start: 0.6859 (tt0) cc_final: 0.6650 (mt-10) REVERT: M 118 LYS cc_start: 0.7006 (mmmt) cc_final: 0.6405 (ttmm) REVERT: N 22 LYS cc_start: 0.8683 (mmtp) cc_final: 0.8201 (tmtt) REVERT: O 32 ILE cc_start: 0.7745 (mt) cc_final: 0.7466 (mm) REVERT: O 77 MET cc_start: 0.5820 (tpp) cc_final: 0.4601 (ttt) REVERT: P 86 ARG cc_start: 0.7142 (ptt180) cc_final: 0.6710 (tmm-80) REVERT: P 114 LYS cc_start: 0.8327 (mtpt) cc_final: 0.7826 (mtmt) REVERT: Q 22 ILE cc_start: 0.8334 (OUTLIER) cc_final: 0.8110 (mm) REVERT: Q 32 GLU cc_start: 0.6451 (tm-30) cc_final: 0.5765 (tt0) REVERT: Q 61 GLU cc_start: 0.7338 (tm-30) cc_final: 0.6992 (tm-30) REVERT: Q 64 TRP cc_start: 0.6223 (m100) cc_final: 0.5939 (m-10) REVERT: Q 87 TYR cc_start: 0.4336 (OUTLIER) cc_final: 0.4061 (t80) REVERT: R 16 PHE cc_start: 0.6580 (m-80) cc_final: 0.6219 (m-80) REVERT: R 50 LYS cc_start: 0.8471 (mmmm) cc_final: 0.8148 (tppt) REVERT: S 4 THR cc_start: 0.8591 (p) cc_final: 0.7645 (p) REVERT: S 7 GLU cc_start: 0.8481 (OUTLIER) cc_final: 0.7976 (mp0) REVERT: S 62 GLN cc_start: 0.8194 (tp40) cc_final: 0.7880 (tp40) REVERT: S 68 ARG cc_start: 0.7561 (tpp80) cc_final: 0.6687 (mmm160) REVERT: T 11 SER cc_start: 0.8731 (p) cc_final: 0.8332 (t) REVERT: T 25 ARG cc_start: 0.6931 (mtm110) cc_final: 0.6312 (mtm180) REVERT: T 27 LYS cc_start: 0.6604 (mtpt) cc_final: 0.6018 (mtpt) REVERT: T 33 ILE cc_start: 0.7980 (mt) cc_final: 0.7674 (pt) REVERT: T 60 LEU cc_start: 0.8351 (OUTLIER) cc_final: 0.8044 (mm) REVERT: U 26 GLN cc_start: 0.8380 (mt0) cc_final: 0.8141 (mt0) REVERT: U 37 LYS cc_start: 0.7154 (mmtt) cc_final: 0.6910 (tppt) REVERT: U 45 HIS cc_start: 0.8246 (t-90) cc_final: 0.7943 (t-90) REVERT: U 78 GLU cc_start: 0.7359 (tp30) cc_final: 0.6352 (tm-30) REVERT: U 81 ARG cc_start: 0.6932 (tpp-160) cc_final: 0.6682 (tpt-90) REVERT: U 93 GLN cc_start: 0.8687 (mm-40) cc_final: 0.8335 (mm-40) REVERT: U 95 TYR cc_start: 0.7206 (m-10) cc_final: 0.6930 (m-10) REVERT: V 63 GLN cc_start: 0.6591 (mm110) cc_final: 0.5859 (mp10) REVERT: W 66 MET cc_start: 0.5323 (pp-130) cc_final: 0.4971 (pp-130) REVERT: W 70 LYS cc_start: 0.6223 (OUTLIER) cc_final: 0.5716 (tptm) REVERT: W 74 PHE cc_start: 0.7071 (m-10) cc_final: 0.6725 (m-10) REVERT: X 45 GLN cc_start: 0.7643 (mm-40) cc_final: 0.7274 (mm-40) REVERT: X 73 HIS cc_start: 0.6541 (OUTLIER) cc_final: 0.6225 (m-70) REVERT: X 86 ARG cc_start: 0.8339 (ptp-170) cc_final: 0.7899 (ttp-110) REVERT: Z 130 ILE cc_start: 0.3397 (OUTLIER) cc_final: 0.3067 (tp) REVERT: a 70 TRP cc_start: 0.7685 (p90) cc_final: 0.7029 (p90) REVERT: a 83 GLU cc_start: 0.7298 (pt0) cc_final: 0.6989 (mm-30) REVERT: a 143 HIS cc_start: 0.7288 (p-80) cc_final: 0.6711 (p-80) REVERT: a 166 GLN cc_start: 0.7255 (tp-100) cc_final: 0.6525 (mm-40) REVERT: a 176 ARG cc_start: 0.7171 (tpp-160) cc_final: 0.6615 (ttp80) REVERT: a 214 TRP cc_start: 0.7366 (m100) cc_final: 0.7069 (m100) REVERT: a 257 LEU cc_start: 0.6787 (mt) cc_final: 0.6526 (mt) REVERT: a 259 THR cc_start: 0.5524 (OUTLIER) cc_final: 0.4551 (p) REVERT: a 260 ARG cc_start: 0.7443 (ptt-90) cc_final: 0.6712 (ptt90) REVERT: a 261 LYS cc_start: 0.6947 (mttt) cc_final: 0.6197 (ptpt) REVERT: b 19 ARG cc_start: 0.5027 (ttp80) cc_final: 0.3947 (ttp-170) REVERT: b 64 LYS cc_start: 0.8098 (mttm) cc_final: 0.7300 (ttmm) REVERT: b 79 ARG cc_start: 0.7003 (ttt180) cc_final: 0.6304 (ttt180) REVERT: b 83 ASP cc_start: 0.6561 (t0) cc_final: 0.6116 (t0) REVERT: c 168 ARG cc_start: 0.4659 (OUTLIER) cc_final: 0.3860 (ptm-80) REVERT: c 185 ASP cc_start: 0.8598 (m-30) cc_final: 0.8255 (m-30) REVERT: c 188 ARG cc_start: 0.7137 (ptt90) cc_final: 0.5810 (ptt-90) REVERT: c 190 GLU cc_start: 0.7997 (tp30) cc_final: 0.7719 (tp30) REVERT: c 199 TRP cc_start: 0.7689 (m100) cc_final: 0.7421 (m100) REVERT: d 101 ILE cc_start: 0.7759 (OUTLIER) cc_final: 0.7461 (tp) REVERT: d 137 GLU cc_start: 0.7421 (tt0) cc_final: 0.6620 (mp0) REVERT: e 53 GLU cc_start: 0.8012 (OUTLIER) cc_final: 0.7743 (pm20) REVERT: e 58 GLU cc_start: 0.6676 (OUTLIER) cc_final: 0.6412 (pm20) REVERT: e 119 GLU cc_start: 0.8374 (tp30) cc_final: 0.7760 (pm20) REVERT: e 122 THR cc_start: 0.7758 (OUTLIER) cc_final: 0.7526 (p) REVERT: e 159 GLU cc_start: 0.8307 (OUTLIER) cc_final: 0.7841 (pm20) REVERT: f 19 GLU cc_start: 0.8172 (tt0) cc_final: 0.7380 (mt-10) REVERT: f 73 THR cc_start: 0.7379 (p) cc_final: 0.7039 (t) REVERT: f 136 GLU cc_start: 0.8306 (tp30) cc_final: 0.7907 (tm-30) REVERT: f 137 LYS cc_start: 0.6838 (mmmt) cc_final: 0.6364 (mmmt) REVERT: g 7 TYR cc_start: 0.7844 (m-80) cc_final: 0.7195 (m-80) REVERT: g 25 LEU cc_start: 0.7361 (tt) cc_final: 0.7057 (tp) REVERT: g 98 VAL cc_start: 0.7062 (OUTLIER) cc_final: 0.6775 (m) REVERT: g 120 GLU cc_start: 0.4208 (OUTLIER) cc_final: 0.3995 (mt-10) REVERT: g 122 LEU cc_start: 0.7347 (OUTLIER) cc_final: 0.6982 (tt) REVERT: h 13 ASN cc_start: 0.8152 (p0) cc_final: 0.7783 (p0) REVERT: h 128 HIS cc_start: 0.5852 (OUTLIER) cc_final: 0.5251 (p90) REVERT: i 12 GLN cc_start: 0.8591 (tp40) cc_final: 0.8068 (tt0) REVERT: i 37 LEU cc_start: 0.8126 (mm) cc_final: 0.7800 (mm) REVERT: j 2 ARG cc_start: 0.4774 (OUTLIER) cc_final: 0.4289 (mtm180) REVERT: j 69 ASP cc_start: 0.8346 (OUTLIER) cc_final: 0.8071 (t0) REVERT: j 72 ASP cc_start: 0.8104 (m-30) cc_final: 0.7635 (m-30) REVERT: j 81 ASP cc_start: 0.7937 (t0) cc_final: 0.7549 (t0) REVERT: j 82 GLU cc_start: 0.7899 (tp30) cc_final: 0.7011 (mp0) REVERT: j 103 ARG cc_start: 0.7454 (mtt90) cc_final: 0.7022 (mmm-85) REVERT: k 33 LYS cc_start: 0.7436 (mttt) cc_final: 0.6892 (ptpp) REVERT: k 64 GLU cc_start: 0.8648 (tp30) cc_final: 0.8381 (mm-30) REVERT: k 92 TYR cc_start: 0.7093 (t80) cc_final: 0.6764 (t80) REVERT: l 13 ARG cc_start: 0.7806 (OUTLIER) cc_final: 0.7495 (ttm-80) REVERT: l 36 GLU cc_start: 0.7257 (mt-10) cc_final: 0.6351 (tt0) REVERT: m 22 LYS cc_start: 0.6176 (OUTLIER) cc_final: 0.5844 (mtmt) REVERT: m 28 ARG cc_start: 0.7592 (OUTLIER) cc_final: 0.6921 (ttp-170) REVERT: m 30 LYS cc_start: 0.7759 (mttp) cc_final: 0.7266 (mmtt) REVERT: m 85 LYS cc_start: 0.8496 (tttt) cc_final: 0.8164 (mttt) REVERT: m 111 GLU cc_start: 0.8974 (OUTLIER) cc_final: 0.8747 (pp20) REVERT: n 23 GLU cc_start: 0.7206 (tt0) cc_final: 0.6508 (tt0) REVERT: n 76 LYS cc_start: 0.5790 (mmtt) cc_final: 0.4708 (mmtt) REVERT: o 75 TYR cc_start: 0.4403 (m-80) cc_final: 0.4167 (m-80) REVERT: o 97 LYS cc_start: 0.6629 (ptpp) cc_final: 0.6363 (ptmm) REVERT: o 109 GLU cc_start: 0.7091 (tp30) cc_final: 0.6229 (tp30) REVERT: q 29 GLU cc_start: 0.7819 (mt-10) cc_final: 0.7268 (mp0) REVERT: q 50 ARG cc_start: 0.8929 (ttp80) cc_final: 0.8607 (tpm170) REVERT: q 54 LYS cc_start: 0.7722 (mmmt) cc_final: 0.7305 (mmtt) REVERT: q 68 HIS cc_start: 0.6250 (t-170) cc_final: 0.5956 (t-170) REVERT: q 86 ARG cc_start: 0.6944 (OUTLIER) cc_final: 0.6216 (ttt-90) REVERT: r 13 GLU cc_start: 0.7973 (tp30) cc_final: 0.7522 (pm20) REVERT: s 17 GLN cc_start: 0.6523 (mm110) cc_final: 0.6136 (mm-40) REVERT: s 21 LEU cc_start: 0.8012 (tt) cc_final: 0.7785 (tp) REVERT: s 29 GLN cc_start: 0.6195 (tt0) cc_final: 0.5985 (tt0) REVERT: t 28 MET cc_start: 0.8298 (OUTLIER) cc_final: 0.7769 (tpp) REVERT: t 39 LEU cc_start: 0.7265 (OUTLIER) cc_final: 0.7057 (mt) REVERT: t 64 ARG cc_start: 0.7343 (mmm-85) cc_final: 0.6967 (mtm-85) REVERT: u 23 LEU cc_start: 0.7793 (tp) cc_final: 0.7541 (tp) REVERT: u 40 THR cc_start: 0.6982 (m) cc_final: 0.6608 (p) REVERT: v 16 CYS cc_start: 0.7072 (t) cc_final: 0.5519 (m) REVERT: v 32 TYR cc_start: 0.6033 (OUTLIER) cc_final: 0.5536 (p90) REVERT: v 46 GLN cc_start: 0.5108 (tm-30) cc_final: 0.4593 (tm-30) REVERT: v 62 ARG cc_start: 0.8734 (ttt180) cc_final: 0.8520 (tmm160) REVERT: x 12 GLU cc_start: 0.7020 (tt0) cc_final: 0.6790 (tm-30) REVERT: x 43 CYS cc_start: 0.4696 (m) cc_final: 0.4408 (m) REVERT: x 44 ARG cc_start: 0.5946 (OUTLIER) cc_final: 0.5531 (mtm180) REVERT: y 1 MET cc_start: 0.6582 (tpp) cc_final: 0.6143 (mmm) REVERT: y 41 ARG cc_start: 0.6581 (ttm170) cc_final: 0.5982 (mpt180) REVERT: B 470 VAL cc_start: 0.6975 (p) cc_final: 0.6675 (p) REVERT: B 541 ILE cc_start: 0.4093 (OUTLIER) cc_final: 0.3883 (pt) outliers start: 432 outliers final: 301 residues processed: 1759 average time/residue: 1.4214 time to fit residues: 4237.2623 Evaluate side-chains 1743 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 336 poor density : 1407 time to evaluate : 6.543 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 3 residue 12 LEU Chi-restraints excluded: chain 3 residue 66 THR Chi-restraints excluded: chain 3 residue 101 TRP Chi-restraints excluded: chain 3 residue 132 ARG Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 58 ILE Chi-restraints excluded: chain F residue 86 GLU Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 106 LYS Chi-restraints excluded: chain F residue 132 LYS Chi-restraints excluded: chain F residue 154 LEU Chi-restraints excluded: chain F residue 164 VAL Chi-restraints excluded: chain F residue 172 ILE Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain G residue 3 ASN Chi-restraints excluded: chain G residue 6 HIS Chi-restraints excluded: chain G residue 10 PHE Chi-restraints excluded: chain G residue 15 THR Chi-restraints excluded: chain G residue 42 LEU Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 170 GLN Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 186 PHE Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 201 TYR Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 17 VAL Chi-restraints excluded: chain H residue 19 LEU Chi-restraints excluded: chain H residue 53 ASP Chi-restraints excluded: chain H residue 137 SER Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain I residue 6 PHE Chi-restraints excluded: chain I residue 76 ILE Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 89 ILE Chi-restraints excluded: chain I residue 91 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 111 GLU Chi-restraints excluded: chain I residue 120 THR Chi-restraints excluded: chain J residue 7 ASN Chi-restraints excluded: chain J residue 45 LEU Chi-restraints excluded: chain J residue 65 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 75 LEU Chi-restraints excluded: chain J residue 90 VAL Chi-restraints excluded: chain K residue 17 VAL Chi-restraints excluded: chain K residue 47 CYS Chi-restraints excluded: chain K residue 89 MET Chi-restraints excluded: chain K residue 113 GLU Chi-restraints excluded: chain K residue 122 HIS Chi-restraints excluded: chain K residue 138 LYS Chi-restraints excluded: chain L residue 4 ASP Chi-restraints excluded: chain L residue 19 VAL Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 39 LEU Chi-restraints excluded: chain L residue 59 LEU Chi-restraints excluded: chain L residue 60 ARG Chi-restraints excluded: chain L residue 83 ILE Chi-restraints excluded: chain L residue 109 ILE Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 121 ASP Chi-restraints excluded: chain L residue 129 VAL Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 91 ASP Chi-restraints excluded: chain N residue 40 LEU Chi-restraints excluded: chain N residue 49 VAL Chi-restraints excluded: chain O residue 57 THR Chi-restraints excluded: chain O residue 80 VAL Chi-restraints excluded: chain O residue 84 VAL Chi-restraints excluded: chain P residue 22 SER Chi-restraints excluded: chain P residue 27 LEU Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 37 CYS Chi-restraints excluded: chain P residue 66 VAL Chi-restraints excluded: chain P residue 76 ASN Chi-restraints excluded: chain P residue 93 LEU Chi-restraints excluded: chain P residue 101 VAL Chi-restraints excluded: chain P residue 111 LYS Chi-restraints excluded: chain P residue 120 TYR Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 22 ILE Chi-restraints excluded: chain Q residue 23 TYR Chi-restraints excluded: chain Q residue 53 VAL Chi-restraints excluded: chain Q residue 87 TYR Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 40 CYS Chi-restraints excluded: chain R residue 43 CYS Chi-restraints excluded: chain S residue 7 GLU Chi-restraints excluded: chain S residue 18 PHE Chi-restraints excluded: chain S residue 42 HIS Chi-restraints excluded: chain S residue 43 LEU Chi-restraints excluded: chain S residue 46 HIS Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain T residue 22 THR Chi-restraints excluded: chain T residue 40 ASP Chi-restraints excluded: chain T residue 60 LEU Chi-restraints excluded: chain U residue 35 VAL Chi-restraints excluded: chain U residue 58 GLU Chi-restraints excluded: chain U residue 60 ILE Chi-restraints excluded: chain V residue 47 THR Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain V residue 56 THR Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain W residue 25 LYS Chi-restraints excluded: chain W residue 36 ARG Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 63 THR Chi-restraints excluded: chain W residue 70 LYS Chi-restraints excluded: chain X residue 73 HIS Chi-restraints excluded: chain X residue 75 ASN Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 130 ILE Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain a residue 34 VAL Chi-restraints excluded: chain a residue 52 ARG Chi-restraints excluded: chain a residue 65 ILE Chi-restraints excluded: chain a residue 154 LYS Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 205 VAL Chi-restraints excluded: chain a residue 206 LEU Chi-restraints excluded: chain a residue 221 VAL Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 242 ARG Chi-restraints excluded: chain a residue 244 ARG Chi-restraints excluded: chain a residue 259 THR Chi-restraints excluded: chain a residue 267 SER Chi-restraints excluded: chain a residue 270 ILE Chi-restraints excluded: chain b residue 5 LEU Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 52 LEU Chi-restraints excluded: chain b residue 66 HIS Chi-restraints excluded: chain b residue 80 GLU Chi-restraints excluded: chain b residue 105 THR Chi-restraints excluded: chain b residue 120 TRP Chi-restraints excluded: chain b residue 132 HIS Chi-restraints excluded: chain b residue 143 ASN Chi-restraints excluded: chain b residue 151 TYR Chi-restraints excluded: chain b residue 172 VAL Chi-restraints excluded: chain b residue 176 ILE Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 65 TRP Chi-restraints excluded: chain c residue 105 VAL Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 132 VAL Chi-restraints excluded: chain c residue 136 THR Chi-restraints excluded: chain c residue 162 LEU Chi-restraints excluded: chain c residue 168 ARG Chi-restraints excluded: chain c residue 172 TRP Chi-restraints excluded: chain c residue 173 VAL Chi-restraints excluded: chain c residue 174 VAL Chi-restraints excluded: chain c residue 184 TYR Chi-restraints excluded: chain d residue 60 LEU Chi-restraints excluded: chain d residue 64 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 83 ARG Chi-restraints excluded: chain d residue 86 MET Chi-restraints excluded: chain d residue 101 ILE Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 121 ASN Chi-restraints excluded: chain d residue 164 GLU Chi-restraints excluded: chain e residue 15 VAL Chi-restraints excluded: chain e residue 19 VAL Chi-restraints excluded: chain e residue 53 GLU Chi-restraints excluded: chain e residue 58 GLU Chi-restraints excluded: chain e residue 64 LEU Chi-restraints excluded: chain e residue 83 TYR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 122 THR Chi-restraints excluded: chain e residue 137 ASP Chi-restraints excluded: chain e residue 159 GLU Chi-restraints excluded: chain f residue 22 THR Chi-restraints excluded: chain f residue 30 ILE Chi-restraints excluded: chain f residue 35 ARG Chi-restraints excluded: chain f residue 38 HIS Chi-restraints excluded: chain f residue 58 ASP Chi-restraints excluded: chain f residue 90 MET Chi-restraints excluded: chain g residue 24 VAL Chi-restraints excluded: chain g residue 40 VAL Chi-restraints excluded: chain g residue 57 VAL Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 77 ILE Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain g residue 98 VAL Chi-restraints excluded: chain g residue 114 ILE Chi-restraints excluded: chain g residue 115 VAL Chi-restraints excluded: chain g residue 120 GLU Chi-restraints excluded: chain g residue 122 LEU Chi-restraints excluded: chain h residue 32 THR Chi-restraints excluded: chain h residue 62 LEU Chi-restraints excluded: chain h residue 128 HIS Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain i residue 38 GLU Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 67 ARG Chi-restraints excluded: chain i residue 68 ILE Chi-restraints excluded: chain i residue 83 MET Chi-restraints excluded: chain j residue 2 ARG Chi-restraints excluded: chain j residue 3 HIS Chi-restraints excluded: chain j residue 15 SER Chi-restraints excluded: chain j residue 51 LEU Chi-restraints excluded: chain j residue 54 LEU Chi-restraints excluded: chain j residue 56 LYS Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain j residue 79 LEU Chi-restraints excluded: chain j residue 107 ASP Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain k residue 12 PHE Chi-restraints excluded: chain k residue 17 ARG Chi-restraints excluded: chain k residue 32 LEU Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 65 VAL Chi-restraints excluded: chain l residue 1 MET Chi-restraints excluded: chain l residue 13 ARG Chi-restraints excluded: chain l residue 14 TYR Chi-restraints excluded: chain l residue 23 ARG Chi-restraints excluded: chain l residue 50 ILE Chi-restraints excluded: chain l residue 52 ILE Chi-restraints excluded: chain l residue 53 ARG Chi-restraints excluded: chain l residue 76 PHE Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 99 LEU Chi-restraints excluded: chain l residue 102 ILE Chi-restraints excluded: chain l residue 104 ASN Chi-restraints excluded: chain l residue 105 LEU Chi-restraints excluded: chain l residue 107 ASP Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 72 HIS Chi-restraints excluded: chain m residue 89 GLU Chi-restraints excluded: chain m residue 111 GLU Chi-restraints excluded: chain n residue 22 VAL Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 61 VAL Chi-restraints excluded: chain n residue 64 HIS Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain n residue 95 LEU Chi-restraints excluded: chain o residue 13 SER Chi-restraints excluded: chain o residue 36 LEU Chi-restraints excluded: chain o residue 45 TYR Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 106 ILE Chi-restraints excluded: chain p residue 9 LEU Chi-restraints excluded: chain p residue 49 VAL Chi-restraints excluded: chain p residue 75 ASP Chi-restraints excluded: chain q residue 23 ARG Chi-restraints excluded: chain q residue 42 VAL Chi-restraints excluded: chain q residue 86 ARG Chi-restraints excluded: chain q residue 96 ILE Chi-restraints excluded: chain r residue 16 SER Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 45 ASP Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 75 ASN Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 80 ARG Chi-restraints excluded: chain r residue 100 VAL Chi-restraints excluded: chain r residue 133 ILE Chi-restraints excluded: chain r residue 157 LEU Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 24 LYS Chi-restraints excluded: chain s residue 31 VAL Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain t residue 28 MET Chi-restraints excluded: chain t residue 39 LEU Chi-restraints excluded: chain t residue 47 ASP Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain u residue 9 VAL Chi-restraints excluded: chain u residue 36 VAL Chi-restraints excluded: chain u residue 48 GLU Chi-restraints excluded: chain v residue 14 ILE Chi-restraints excluded: chain v residue 22 ILE Chi-restraints excluded: chain v residue 27 THR Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 32 TYR Chi-restraints excluded: chain v residue 42 PHE Chi-restraints excluded: chain v residue 52 THR Chi-restraints excluded: chain w residue 4 HIS Chi-restraints excluded: chain w residue 31 VAL Chi-restraints excluded: chain x residue 29 ASN Chi-restraints excluded: chain x residue 30 THR Chi-restraints excluded: chain x residue 35 GLU Chi-restraints excluded: chain x residue 44 ARG Chi-restraints excluded: chain x residue 52 VAL Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 49 VAL Chi-restraints excluded: chain z residue 60 LEU Chi-restraints excluded: chain B residue 11 ASN Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 86 HIS Chi-restraints excluded: chain B residue 97 LEU Chi-restraints excluded: chain B residue 103 VAL Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 116 GLU Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 189 LYS Chi-restraints excluded: chain B residue 215 LEU Chi-restraints excluded: chain B residue 222 VAL Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 261 VAL Chi-restraints excluded: chain B residue 269 ARG Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 305 LEU Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 330 LEU Chi-restraints excluded: chain B residue 348 PHE Chi-restraints excluded: chain B residue 361 LEU Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 431 LYS Chi-restraints excluded: chain B residue 432 ARG Chi-restraints excluded: chain B residue 496 VAL Chi-restraints excluded: chain B residue 506 PHE Chi-restraints excluded: chain B residue 507 ILE Chi-restraints excluded: chain B residue 530 ARG Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 541 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1105 random chunks: chunk 658 optimal weight: 0.4980 chunk 425 optimal weight: 9.9990 chunk 636 optimal weight: 0.9990 chunk 320 optimal weight: 10.0000 chunk 209 optimal weight: 8.9990 chunk 206 optimal weight: 10.0000 chunk 677 optimal weight: 9.9990 chunk 725 optimal weight: 30.0000 chunk 526 optimal weight: 0.6980 chunk 99 optimal weight: 10.0000 chunk 837 optimal weight: 6.9990 overall best weight: 3.6386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 84 ASN ** K 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 26 GLN W 69 HIS X 16 HIS ** Z 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 233 HIS b 48 GLN ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 67 GLN c 160 ASN ** e 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 31 HIS p 58 HIS ** v 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 497 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6525 moved from start: 0.4868 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.136 165987 Z= 0.282 Angle : 0.855 20.545 247561 Z= 0.426 Chirality : 0.043 0.769 31276 Planarity : 0.007 0.154 13958 Dihedral : 26.004 179.882 81868 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 24.82 Ramachandran Plot: Outliers : 2.48 % Allowed : 18.24 % Favored : 79.28 % Rotamer: Outliers : 8.14 % Allowed : 26.60 % Favored : 65.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.46 % Twisted General : 0.24 % 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: -3.76 (0.10), residues: 6536 helix: -0.76 (0.11), residues: 1929 sheet: -2.52 (0.15), residues: 935 loop : -3.65 (0.09), residues: 3672 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP z 34 HIS 0.028 0.002 HIS e 111 PHE 0.034 0.003 PHE k 12 TYR 0.051 0.003 TYR f 4 ARG 0.013 0.001 ARG e 42 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1881 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 439 poor density : 1442 time to evaluate : 6.591 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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: 1 1 MET cc_start: 0.3798 (ttt) cc_final: 0.3340 (ttt) REVERT: 1 9 ARG cc_start: 0.8180 (ttp-110) cc_final: 0.7529 (ttm110) REVERT: 1 22 ARG cc_start: 0.6854 (mmt90) cc_final: 0.6505 (mmm-85) REVERT: 1 33 LYS cc_start: 0.7661 (mmmt) cc_final: 0.7370 (mtmt) REVERT: 3 35 MET cc_start: 0.5474 (tmm) cc_final: 0.4996 (mmt) REVERT: 3 56 GLU cc_start: 0.8507 (mp0) cc_final: 0.7608 (pp20) REVERT: 3 112 MET cc_start: 0.7455 (tpt) cc_final: 0.7212 (tpp) REVERT: 3 126 MET cc_start: 0.4092 (mmp) cc_final: 0.3748 (mmp) REVERT: F 10 LEU cc_start: 0.6748 (tp) cc_final: 0.6059 (mp) REVERT: F 21 ARG cc_start: 0.8045 (ptp90) cc_final: 0.7038 (ppt170) REVERT: F 54 THR cc_start: 0.8310 (m) cc_final: 0.7961 (t) REVERT: F 55 PHE cc_start: 0.8166 (m-80) cc_final: 0.7961 (m-80) REVERT: F 137 ARG cc_start: 0.7883 (OUTLIER) cc_final: 0.7638 (mmm-85) REVERT: F 150 SER cc_start: 0.8879 (t) cc_final: 0.8572 (m) REVERT: F 157 ARG cc_start: 0.8857 (ttp-170) cc_final: 0.8185 (ttp80) REVERT: F 175 ARG cc_start: 0.8614 (ttp-170) cc_final: 0.7868 (mmm-85) REVERT: F 195 ASP cc_start: 0.6427 (OUTLIER) cc_final: 0.6174 (t0) REVERT: G 10 PHE cc_start: 0.6167 (OUTLIER) cc_final: 0.5390 (m-80) REVERT: G 26 LYS cc_start: 0.7983 (mptt) cc_final: 0.7745 (tptp) REVERT: G 27 LYS cc_start: 0.8200 (mtmt) cc_final: 0.7125 (mtmt) REVERT: G 91 LEU cc_start: 0.8470 (mt) cc_final: 0.8118 (tt) REVERT: G 104 GLN cc_start: 0.6782 (mm-40) cc_final: 0.6142 (mp10) REVERT: G 118 GLN cc_start: 0.7771 (mt0) cc_final: 0.7419 (mp10) REVERT: G 122 GLU cc_start: 0.7748 (mt-10) cc_final: 0.7144 (pp20) REVERT: G 127 ARG cc_start: 0.8110 (tpt170) cc_final: 0.7753 (tpt170) REVERT: G 128 PHE cc_start: 0.6933 (p90) cc_final: 0.6577 (p90) REVERT: G 147 LYS cc_start: 0.7447 (mmtm) cc_final: 0.7099 (mmmm) REVERT: H 77 ASN cc_start: 0.8385 (m110) cc_final: 0.8043 (m110) REVERT: H 85 LYS cc_start: 0.8575 (ttpp) cc_final: 0.7936 (mtmt) REVERT: H 100 ARG cc_start: 0.6778 (ttm-80) cc_final: 0.6344 (tpp80) REVERT: H 129 ASN cc_start: 0.6769 (m-40) cc_final: 0.6269 (m-40) REVERT: H 159 ARG cc_start: 0.8992 (tpp80) cc_final: 0.8375 (ttp80) REVERT: H 165 MET cc_start: 0.6147 (ptt) cc_final: 0.5901 (ptp) REVERT: I 12 LEU cc_start: 0.7422 (tp) cc_final: 0.7072 (tp) REVERT: I 40 ARG cc_start: 0.7726 (ttt90) cc_final: 0.6752 (ttp-170) REVERT: I 47 LYS cc_start: 0.8064 (mtmm) cc_final: 0.7492 (mttp) REVERT: I 66 MET cc_start: 0.8021 (tpp) cc_final: 0.7479 (tpp) REVERT: I 68 GLU cc_start: 0.7584 (tp30) cc_final: 0.7311 (tp30) REVERT: I 81 GLU cc_start: 0.6522 (mp0) cc_final: 0.6024 (mp0) REVERT: I 123 LEU cc_start: 0.8347 (mm) cc_final: 0.8119 (mm) REVERT: I 133 TYR cc_start: 0.7067 (m-80) cc_final: 0.6634 (m-10) REVERT: J 39 LYS cc_start: 0.6154 (tmtt) cc_final: 0.5561 (mtmt) REVERT: J 50 TYR cc_start: 0.7109 (p90) cc_final: 0.6694 (p90) REVERT: J 69 GLU cc_start: 0.6192 (pm20) cc_final: 0.5630 (mt-10) REVERT: K 72 ARG cc_start: 0.6707 (mmm160) cc_final: 0.6329 (mmm160) REVERT: K 90 GLU cc_start: 0.7566 (mm-30) cc_final: 0.7109 (mm-30) REVERT: K 113 GLU cc_start: 0.5831 (OUTLIER) cc_final: 0.5129 (pm20) REVERT: L 1 MET cc_start: 0.6678 (ttp) cc_final: 0.6168 (ppp) REVERT: L 2 LEU cc_start: 0.7804 (mt) cc_final: 0.7285 (mp) REVERT: L 4 ASP cc_start: 0.8275 (OUTLIER) cc_final: 0.7857 (m-30) REVERT: L 34 GLU cc_start: 0.8579 (mt-10) cc_final: 0.8247 (mp0) REVERT: L 42 GLU cc_start: 0.8215 (mm-30) cc_final: 0.7938 (mm-30) REVERT: L 60 ARG cc_start: 0.7643 (OUTLIER) cc_final: 0.6772 (ttm170) REVERT: L 82 HIS cc_start: 0.6590 (t70) cc_final: 0.6026 (t70) REVERT: M 59 PHE cc_start: 0.7005 (m-80) cc_final: 0.6642 (m-80) REVERT: M 101 PHE cc_start: 0.6154 (m-80) cc_final: 0.5431 (m-80) REVERT: M 118 LYS cc_start: 0.6814 (mmmt) cc_final: 0.6215 (ttmm) REVERT: N 22 LYS cc_start: 0.8580 (mmtp) cc_final: 0.8075 (tmtt) REVERT: O 32 ILE cc_start: 0.7648 (mt) cc_final: 0.7402 (mm) REVERT: O 54 ARG cc_start: 0.7636 (mtp85) cc_final: 0.7423 (mtp180) REVERT: O 77 MET cc_start: 0.6028 (tpp) cc_final: 0.4995 (ttt) REVERT: P 86 ARG cc_start: 0.7178 (ptt180) cc_final: 0.6725 (ttp80) REVERT: P 114 LYS cc_start: 0.8355 (mtpt) cc_final: 0.7880 (mttp) REVERT: Q 32 GLU cc_start: 0.6440 (tm-30) cc_final: 0.6149 (tm-30) REVERT: Q 61 GLU cc_start: 0.7598 (OUTLIER) cc_final: 0.7203 (tm-30) REVERT: Q 64 TRP cc_start: 0.6262 (m100) cc_final: 0.5942 (m-10) REVERT: Q 87 TYR cc_start: 0.4787 (OUTLIER) cc_final: 0.4469 (t80) REVERT: R 16 PHE cc_start: 0.6438 (m-80) cc_final: 0.5983 (m-80) REVERT: S 4 THR cc_start: 0.8583 (p) cc_final: 0.7593 (p) REVERT: S 7 GLU cc_start: 0.8456 (OUTLIER) cc_final: 0.7963 (mp0) REVERT: S 62 GLN cc_start: 0.8269 (tp40) cc_final: 0.7964 (tp40) REVERT: T 11 SER cc_start: 0.8705 (p) cc_final: 0.8329 (t) REVERT: T 25 ARG cc_start: 0.7024 (mtm110) cc_final: 0.6585 (mtm180) REVERT: T 27 LYS cc_start: 0.6659 (mtpt) cc_final: 0.6039 (mtpt) REVERT: T 33 ILE cc_start: 0.8089 (mt) cc_final: 0.7805 (pt) REVERT: T 60 LEU cc_start: 0.8337 (OUTLIER) cc_final: 0.7977 (mm) REVERT: T 65 GLN cc_start: 0.7786 (tp40) cc_final: 0.7225 (tm-30) REVERT: T 66 PRO cc_start: 0.8460 (Cg_endo) cc_final: 0.8090 (Cg_exo) REVERT: U 26 GLN cc_start: 0.8314 (mt0) cc_final: 0.7793 (mt0) REVERT: U 37 LYS cc_start: 0.7311 (mmtt) cc_final: 0.6824 (tppt) REVERT: U 45 HIS cc_start: 0.8355 (t-90) cc_final: 0.7963 (t-90) REVERT: U 78 GLU cc_start: 0.7358 (tp30) cc_final: 0.6268 (tm-30) REVERT: V 88 LYS cc_start: 0.5104 (tttt) cc_final: 0.4851 (ttmm) REVERT: W 66 MET cc_start: 0.5552 (pp-130) cc_final: 0.5268 (pp-130) REVERT: W 70 LYS cc_start: 0.6368 (OUTLIER) cc_final: 0.5881 (tptm) REVERT: W 74 PHE cc_start: 0.7276 (m-10) cc_final: 0.6861 (m-10) REVERT: X 45 GLN cc_start: 0.7716 (mm-40) cc_final: 0.7379 (mm-40) REVERT: X 56 MET cc_start: 0.9007 (tpt) cc_final: 0.8465 (mtp) REVERT: X 73 HIS cc_start: 0.6555 (OUTLIER) cc_final: 0.6239 (m-70) REVERT: X 86 ARG cc_start: 0.8302 (ptp-170) cc_final: 0.8026 (ttm110) REVERT: Z 130 ILE cc_start: 0.3975 (OUTLIER) cc_final: 0.3680 (tp) REVERT: a 70 TRP cc_start: 0.7622 (p90) cc_final: 0.7279 (p90) REVERT: a 83 GLU cc_start: 0.7335 (pt0) cc_final: 0.6991 (mm-30) REVERT: a 143 HIS cc_start: 0.7185 (p-80) cc_final: 0.6665 (p-80) REVERT: a 166 GLN cc_start: 0.7304 (tp-100) cc_final: 0.6907 (mm-40) REVERT: a 214 TRP cc_start: 0.7460 (m100) cc_final: 0.7221 (m100) REVERT: a 257 LEU cc_start: 0.6927 (mt) cc_final: 0.6674 (mt) REVERT: a 261 LYS cc_start: 0.6990 (mttt) cc_final: 0.6137 (ptmt) REVERT: b 19 ARG cc_start: 0.5120 (ttp80) cc_final: 0.3686 (ttp-170) REVERT: b 64 LYS cc_start: 0.8096 (mttm) cc_final: 0.7333 (ttmm) REVERT: b 73 GLU cc_start: 0.5805 (tm-30) cc_final: 0.5409 (tm-30) REVERT: b 79 ARG cc_start: 0.7120 (ttt180) cc_final: 0.6377 (ttt180) REVERT: b 83 ASP cc_start: 0.6677 (t0) cc_final: 0.6414 (t0) REVERT: c 168 ARG cc_start: 0.4849 (OUTLIER) cc_final: 0.3907 (ptm-80) REVERT: c 185 ASP cc_start: 0.8653 (m-30) cc_final: 0.8281 (m-30) REVERT: c 188 ARG cc_start: 0.7142 (ptt90) cc_final: 0.5791 (ptt-90) REVERT: c 190 GLU cc_start: 0.8133 (tp30) cc_final: 0.7319 (tt0) REVERT: c 199 TRP cc_start: 0.7661 (m100) cc_final: 0.7399 (m100) REVERT: d 99 MET cc_start: 0.6743 (mmp) cc_final: 0.6438 (mmm) REVERT: d 101 ILE cc_start: 0.7726 (OUTLIER) cc_final: 0.7450 (tp) REVERT: d 137 GLU cc_start: 0.7366 (tt0) cc_final: 0.6630 (mp0) REVERT: e 53 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7698 (pm20) REVERT: e 58 GLU cc_start: 0.6451 (OUTLIER) cc_final: 0.6239 (pm20) REVERT: e 119 GLU cc_start: 0.8339 (tp30) cc_final: 0.7754 (pm20) REVERT: e 122 THR cc_start: 0.7711 (OUTLIER) cc_final: 0.7479 (p) REVERT: e 159 GLU cc_start: 0.8216 (OUTLIER) cc_final: 0.7801 (pm20) REVERT: f 19 GLU cc_start: 0.8251 (tt0) cc_final: 0.7438 (mt-10) REVERT: f 75 TYR cc_start: 0.5475 (OUTLIER) cc_final: 0.4048 (m-10) REVERT: f 136 GLU cc_start: 0.8424 (tp30) cc_final: 0.7994 (tm-30) REVERT: g 7 TYR cc_start: 0.8027 (m-80) cc_final: 0.7354 (m-80) REVERT: g 25 LEU cc_start: 0.7516 (tt) cc_final: 0.7191 (tp) REVERT: g 98 VAL cc_start: 0.6973 (OUTLIER) cc_final: 0.6698 (m) REVERT: g 120 GLU cc_start: 0.4191 (OUTLIER) cc_final: 0.3968 (mt-10) REVERT: g 122 LEU cc_start: 0.7447 (OUTLIER) cc_final: 0.7080 (tt) REVERT: h 13 ASN cc_start: 0.8151 (p0) cc_final: 0.7702 (p0) REVERT: h 55 ARG cc_start: 0.6532 (OUTLIER) cc_final: 0.6017 (mtt90) REVERT: h 76 LYS cc_start: 0.6592 (tttt) cc_final: 0.6178 (tttt) REVERT: h 77 ARG cc_start: 0.7041 (ttm-80) cc_final: 0.6267 (tpp80) REVERT: h 128 HIS cc_start: 0.5830 (OUTLIER) cc_final: 0.5289 (p90) REVERT: i 12 GLN cc_start: 0.8621 (tp40) cc_final: 0.7997 (tt0) REVERT: i 32 TYR cc_start: 0.5987 (OUTLIER) cc_final: 0.5621 (m-80) REVERT: i 37 LEU cc_start: 0.8126 (mm) cc_final: 0.7812 (mm) REVERT: i 70 PRO cc_start: 0.7891 (Cg_exo) cc_final: 0.7611 (Cg_endo) REVERT: j 2 ARG cc_start: 0.4760 (OUTLIER) cc_final: 0.4234 (mtm180) REVERT: j 72 ASP cc_start: 0.8139 (m-30) cc_final: 0.7642 (m-30) REVERT: j 81 ASP cc_start: 0.7997 (t0) cc_final: 0.7580 (t0) REVERT: j 82 GLU cc_start: 0.7907 (tp30) cc_final: 0.7014 (mp0) REVERT: j 103 ARG cc_start: 0.7425 (mtt90) cc_final: 0.7021 (mmm-85) REVERT: j 105 ARG cc_start: 0.6645 (OUTLIER) cc_final: 0.6435 (tpt170) REVERT: j 115 GLU cc_start: 0.7834 (pm20) cc_final: 0.7098 (pm20) REVERT: k 33 LYS cc_start: 0.7468 (mttt) cc_final: 0.6902 (ptpp) REVERT: k 64 GLU cc_start: 0.8508 (tp30) cc_final: 0.8247 (mm-30) REVERT: k 92 TYR cc_start: 0.6928 (t80) cc_final: 0.6564 (t80) REVERT: l 13 ARG cc_start: 0.7859 (OUTLIER) cc_final: 0.7562 (ttm-80) REVERT: l 26 ASP cc_start: 0.5823 (t70) cc_final: 0.5432 (t70) REVERT: l 36 GLU cc_start: 0.7156 (mt-10) cc_final: 0.6241 (tt0) REVERT: l 53 ARG cc_start: 0.6117 (OUTLIER) cc_final: 0.5029 (ttp80) REVERT: m 22 LYS cc_start: 0.6114 (OUTLIER) cc_final: 0.5791 (mtmt) REVERT: m 28 ARG cc_start: 0.7364 (OUTLIER) cc_final: 0.6779 (ttp-110) REVERT: m 30 LYS cc_start: 0.7834 (mttp) cc_final: 0.7445 (mmtt) REVERT: m 85 LYS cc_start: 0.8521 (tttt) cc_final: 0.8182 (mttt) REVERT: m 111 GLU cc_start: 0.8998 (OUTLIER) cc_final: 0.8779 (pp20) REVERT: n 23 GLU cc_start: 0.6927 (tt0) cc_final: 0.6361 (tt0) REVERT: n 76 LYS cc_start: 0.5799 (mmtt) cc_final: 0.4753 (mmtt) REVERT: o 75 TYR cc_start: 0.4602 (m-80) cc_final: 0.4170 (m-80) REVERT: q 29 GLU cc_start: 0.7760 (mt-10) cc_final: 0.7213 (mp0) REVERT: q 50 ARG cc_start: 0.8959 (ttp80) cc_final: 0.8581 (tpm170) REVERT: q 54 LYS cc_start: 0.7682 (mmmt) cc_final: 0.7111 (mmtt) REVERT: r 13 GLU cc_start: 0.7990 (tp30) cc_final: 0.7413 (pm20) REVERT: s 17 GLN cc_start: 0.6600 (mm110) cc_final: 0.6193 (mm-40) REVERT: s 21 LEU cc_start: 0.7995 (OUTLIER) cc_final: 0.7770 (tp) REVERT: s 29 GLN cc_start: 0.6131 (tt0) cc_final: 0.5900 (tt0) REVERT: t 28 MET cc_start: 0.8272 (OUTLIER) cc_final: 0.7598 (tpp) REVERT: t 39 LEU cc_start: 0.7294 (OUTLIER) cc_final: 0.6958 (mt) REVERT: t 64 ARG cc_start: 0.7401 (mmm-85) cc_final: 0.7071 (mtm-85) REVERT: u 23 LEU cc_start: 0.7906 (tp) cc_final: 0.7663 (tp) REVERT: u 29 ARG cc_start: 0.7769 (ptm160) cc_final: 0.7262 (ptp-170) REVERT: v 32 TYR cc_start: 0.6230 (OUTLIER) cc_final: 0.5636 (p90) REVERT: v 46 GLN cc_start: 0.5094 (tm-30) cc_final: 0.4538 (tm-30) REVERT: v 62 ARG cc_start: 0.8740 (ttt180) cc_final: 0.8495 (tmm160) REVERT: x 12 GLU cc_start: 0.7084 (tt0) cc_final: 0.6830 (tp30) REVERT: x 43 CYS cc_start: 0.4767 (m) cc_final: 0.4435 (m) REVERT: x 44 ARG cc_start: 0.5889 (OUTLIER) cc_final: 0.5253 (mtm180) REVERT: y 22 MET cc_start: 0.8042 (mmt) cc_final: 0.7803 (mmm) REVERT: y 41 ARG cc_start: 0.6615 (ttm170) cc_final: 0.5957 (mpt180) REVERT: B 470 VAL cc_start: 0.7031 (p) cc_final: 0.6823 (p) REVERT: B 541 ILE cc_start: 0.4271 (OUTLIER) cc_final: 0.3975 (pt) outliers start: 439 outliers final: 341 residues processed: 1704 average time/residue: 1.5439 time to fit residues: 4525.8210 Evaluate side-chains 1767 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 380 poor density : 1387 time to evaluate : 6.559 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 12 LEU Chi-restraints excluded: chain 3 residue 101 TRP Chi-restraints excluded: chain 3 residue 132 ARG Chi-restraints excluded: chain 3 residue 134 MET Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 58 ILE Chi-restraints excluded: chain F residue 70 PHE Chi-restraints excluded: chain F residue 86 GLU Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 106 LYS Chi-restraints excluded: chain F residue 132 LYS Chi-restraints excluded: chain F residue 137 ARG Chi-restraints excluded: chain F residue 154 LEU Chi-restraints excluded: chain F residue 164 VAL Chi-restraints excluded: chain F residue 172 ILE Chi-restraints excluded: chain F residue 195 ASP Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain G residue 6 HIS Chi-restraints excluded: chain G residue 10 PHE Chi-restraints excluded: chain G residue 15 THR Chi-restraints excluded: chain G residue 39 ILE Chi-restraints excluded: chain G residue 42 LEU Chi-restraints excluded: chain G residue 43 LEU Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 170 GLN Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 186 PHE Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 201 TYR Chi-restraints excluded: chain H residue 17 VAL Chi-restraints excluded: chain H residue 19 LEU Chi-restraints excluded: chain H residue 68 TYR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 137 SER Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain I residue 6 PHE Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 75 THR Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 89 ILE Chi-restraints excluded: chain I residue 91 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 111 GLU Chi-restraints excluded: chain I residue 120 THR Chi-restraints excluded: chain I residue 151 LEU Chi-restraints excluded: chain J residue 5 GLU Chi-restraints excluded: chain J residue 65 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 90 VAL Chi-restraints excluded: chain K residue 17 VAL Chi-restraints excluded: chain K residue 47 CYS Chi-restraints excluded: chain K residue 89 MET Chi-restraints excluded: chain K residue 113 GLU Chi-restraints excluded: chain K residue 122 HIS Chi-restraints excluded: chain K residue 138 LYS Chi-restraints excluded: chain K residue 141 VAL Chi-restraints excluded: chain L residue 4 ASP Chi-restraints excluded: chain L residue 19 VAL Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 39 LEU Chi-restraints excluded: chain L residue 59 LEU Chi-restraints excluded: chain L residue 60 ARG Chi-restraints excluded: chain L residue 73 ASP Chi-restraints excluded: chain L residue 83 ILE Chi-restraints excluded: chain L residue 109 ILE Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 121 ASP Chi-restraints excluded: chain L residue 129 VAL Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 91 ASP Chi-restraints excluded: chain N residue 15 THR Chi-restraints excluded: chain N residue 40 LEU Chi-restraints excluded: chain N residue 49 VAL Chi-restraints excluded: chain O residue 57 THR Chi-restraints excluded: chain O residue 80 VAL Chi-restraints excluded: chain O residue 84 VAL Chi-restraints excluded: chain P residue 15 ARG Chi-restraints excluded: chain P residue 22 SER Chi-restraints excluded: chain P residue 27 LEU Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 37 CYS Chi-restraints excluded: chain P residue 66 VAL Chi-restraints excluded: chain P residue 76 ASN Chi-restraints excluded: chain P residue 93 LEU Chi-restraints excluded: chain P residue 98 TYR Chi-restraints excluded: chain P residue 101 VAL Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain P residue 111 LYS Chi-restraints excluded: chain P residue 120 TYR Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 23 TYR Chi-restraints excluded: chain Q residue 53 VAL Chi-restraints excluded: chain Q residue 61 GLU Chi-restraints excluded: chain Q residue 87 TYR Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 40 CYS Chi-restraints excluded: chain R residue 43 CYS Chi-restraints excluded: chain S residue 7 GLU Chi-restraints excluded: chain S residue 18 PHE Chi-restraints excluded: chain S residue 42 HIS Chi-restraints excluded: chain S residue 43 LEU Chi-restraints excluded: chain S residue 46 HIS Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain T residue 22 THR Chi-restraints excluded: chain T residue 40 ASP Chi-restraints excluded: chain T residue 45 THR Chi-restraints excluded: chain T residue 60 LEU Chi-restraints excluded: chain U residue 35 VAL Chi-restraints excluded: chain U residue 60 ILE Chi-restraints excluded: chain U residue 72 ARG Chi-restraints excluded: chain V residue 47 THR Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain V residue 56 THR Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 79 LEU Chi-restraints excluded: chain W residue 25 LYS Chi-restraints excluded: chain W residue 36 ARG Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 70 LYS Chi-restraints excluded: chain W residue 79 THR Chi-restraints excluded: chain X residue 73 HIS Chi-restraints excluded: chain X residue 75 ASN Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 130 ILE Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 34 VAL Chi-restraints excluded: chain a residue 39 LYS Chi-restraints excluded: chain a residue 52 ARG Chi-restraints excluded: chain a residue 65 ILE Chi-restraints excluded: chain a residue 87 ASN Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 154 LYS Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 205 VAL Chi-restraints excluded: chain a residue 206 LEU Chi-restraints excluded: chain a residue 221 VAL Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 242 ARG Chi-restraints excluded: chain a residue 244 ARG Chi-restraints excluded: chain a residue 259 THR Chi-restraints excluded: chain a residue 267 SER Chi-restraints excluded: chain a residue 270 ILE Chi-restraints excluded: chain b residue 5 LEU Chi-restraints excluded: chain b residue 9 VAL Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 52 LEU Chi-restraints excluded: chain b residue 66 HIS Chi-restraints excluded: chain b residue 80 GLU Chi-restraints excluded: chain b residue 81 ILE Chi-restraints excluded: chain b residue 105 THR Chi-restraints excluded: chain b residue 120 TRP Chi-restraints excluded: chain b residue 132 HIS Chi-restraints excluded: chain b residue 143 ASN Chi-restraints excluded: chain b residue 151 TYR Chi-restraints excluded: chain b residue 172 VAL Chi-restraints excluded: chain b residue 176 ILE Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 50 SER Chi-restraints excluded: chain c residue 65 TRP Chi-restraints excluded: chain c residue 67 GLN Chi-restraints excluded: chain c residue 105 VAL Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 132 VAL Chi-restraints excluded: chain c residue 136 THR Chi-restraints excluded: chain c residue 162 LEU Chi-restraints excluded: chain c residue 168 ARG Chi-restraints excluded: chain c residue 172 TRP Chi-restraints excluded: chain c residue 173 VAL Chi-restraints excluded: chain c residue 174 VAL Chi-restraints excluded: chain c residue 184 TYR Chi-restraints excluded: chain d residue 60 LEU Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 64 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 83 ARG Chi-restraints excluded: chain d residue 86 MET Chi-restraints excluded: chain d residue 101 ILE Chi-restraints excluded: chain d residue 106 LEU Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 121 ASN Chi-restraints excluded: chain d residue 131 TYR Chi-restraints excluded: chain d residue 157 ILE Chi-restraints excluded: chain d residue 164 GLU Chi-restraints excluded: chain e residue 15 VAL Chi-restraints excluded: chain e residue 19 VAL Chi-restraints excluded: chain e residue 53 GLU Chi-restraints excluded: chain e residue 58 GLU Chi-restraints excluded: chain e residue 64 LEU Chi-restraints excluded: chain e residue 70 THR Chi-restraints excluded: chain e residue 83 TYR Chi-restraints excluded: chain e residue 103 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 122 THR Chi-restraints excluded: chain e residue 137 ASP Chi-restraints excluded: chain e residue 141 VAL Chi-restraints excluded: chain e residue 159 GLU Chi-restraints excluded: chain f residue 22 THR Chi-restraints excluded: chain f residue 30 ILE Chi-restraints excluded: chain f residue 38 HIS Chi-restraints excluded: chain f residue 51 PHE Chi-restraints excluded: chain f residue 58 ASP Chi-restraints excluded: chain f residue 75 TYR Chi-restraints excluded: chain g residue 24 VAL Chi-restraints excluded: chain g residue 35 VAL Chi-restraints excluded: chain g residue 40 VAL Chi-restraints excluded: chain g residue 57 VAL Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 77 ILE Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 98 VAL Chi-restraints excluded: chain g residue 114 ILE Chi-restraints excluded: chain g residue 115 VAL Chi-restraints excluded: chain g residue 120 GLU Chi-restraints excluded: chain g residue 122 LEU Chi-restraints excluded: chain h residue 32 THR Chi-restraints excluded: chain h residue 52 GLU Chi-restraints excluded: chain h residue 55 ARG Chi-restraints excluded: chain h residue 62 LEU Chi-restraints excluded: chain h residue 128 HIS Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain h residue 146 VAL Chi-restraints excluded: chain i residue 32 TYR Chi-restraints excluded: chain i residue 38 GLU Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 64 ILE Chi-restraints excluded: chain i residue 67 ARG Chi-restraints excluded: chain i residue 83 MET Chi-restraints excluded: chain i residue 131 ILE Chi-restraints excluded: chain j residue 2 ARG Chi-restraints excluded: chain j residue 3 HIS Chi-restraints excluded: chain j residue 13 HIS Chi-restraints excluded: chain j residue 15 SER Chi-restraints excluded: chain j residue 48 VAL Chi-restraints excluded: chain j residue 51 LEU Chi-restraints excluded: chain j residue 54 LEU Chi-restraints excluded: chain j residue 56 LYS Chi-restraints excluded: chain j residue 79 LEU Chi-restraints excluded: chain j residue 105 ARG Chi-restraints excluded: chain j residue 107 ASP Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain k residue 12 PHE Chi-restraints excluded: chain k residue 17 ARG Chi-restraints excluded: chain k residue 32 LEU Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 65 VAL Chi-restraints excluded: chain l residue 13 ARG Chi-restraints excluded: chain l residue 14 TYR Chi-restraints excluded: chain l residue 50 ILE Chi-restraints excluded: chain l residue 52 ILE Chi-restraints excluded: chain l residue 53 ARG Chi-restraints excluded: chain l residue 62 THR Chi-restraints excluded: chain l residue 76 PHE Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 99 LEU Chi-restraints excluded: chain l residue 104 ASN Chi-restraints excluded: chain l residue 105 LEU Chi-restraints excluded: chain l residue 107 ASP Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain l residue 117 ASP Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 72 HIS Chi-restraints excluded: chain m residue 89 GLU Chi-restraints excluded: chain m residue 111 GLU Chi-restraints excluded: chain n residue 22 VAL Chi-restraints excluded: chain n residue 28 GLU Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 64 HIS Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain o residue 13 SER Chi-restraints excluded: chain o residue 36 LEU Chi-restraints excluded: chain o residue 45 TYR Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 106 ILE Chi-restraints excluded: chain p residue 9 LEU Chi-restraints excluded: chain p residue 49 VAL Chi-restraints excluded: chain p residue 75 ASP Chi-restraints excluded: chain q residue 23 ARG Chi-restraints excluded: chain q residue 42 VAL Chi-restraints excluded: chain q residue 86 ARG Chi-restraints excluded: chain r residue 16 SER Chi-restraints excluded: chain r residue 45 ASP Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 75 ASN Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 100 VAL Chi-restraints excluded: chain r residue 133 ILE Chi-restraints excluded: chain r residue 157 LEU Chi-restraints excluded: chain r residue 171 ILE Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 21 LEU Chi-restraints excluded: chain s residue 24 LYS Chi-restraints excluded: chain s residue 31 VAL Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain s residue 67 VAL Chi-restraints excluded: chain t residue 14 VAL Chi-restraints excluded: chain t residue 28 MET Chi-restraints excluded: chain t residue 39 LEU Chi-restraints excluded: chain t residue 47 ASP Chi-restraints excluded: chain t residue 56 LEU Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain u residue 6 VAL Chi-restraints excluded: chain u residue 9 VAL Chi-restraints excluded: chain u residue 36 VAL Chi-restraints excluded: chain u residue 48 GLU Chi-restraints excluded: chain u residue 50 VAL Chi-restraints excluded: chain v residue 14 ILE Chi-restraints excluded: chain v residue 22 ILE Chi-restraints excluded: chain v residue 27 THR Chi-restraints excluded: chain v residue 30 GLU Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 32 TYR Chi-restraints excluded: chain v residue 42 PHE Chi-restraints excluded: chain v residue 52 THR Chi-restraints excluded: chain v residue 57 GLU Chi-restraints excluded: chain w residue 4 HIS Chi-restraints excluded: chain w residue 9 LYS Chi-restraints excluded: chain w residue 12 SER Chi-restraints excluded: chain w residue 31 VAL Chi-restraints excluded: chain w residue 45 VAL Chi-restraints excluded: chain w residue 57 VAL Chi-restraints excluded: chain x residue 29 ASN Chi-restraints excluded: chain x residue 30 THR Chi-restraints excluded: chain x residue 35 GLU Chi-restraints excluded: chain x residue 44 ARG Chi-restraints excluded: chain x residue 52 VAL Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain z residue 49 VAL Chi-restraints excluded: chain z residue 60 LEU Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 86 HIS Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 103 VAL Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 116 GLU Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 135 ILE Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain B residue 189 LYS Chi-restraints excluded: chain B residue 215 LEU Chi-restraints excluded: chain B residue 222 VAL Chi-restraints excluded: chain B residue 261 VAL Chi-restraints excluded: chain B residue 269 ARG Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 305 LEU Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 330 LEU Chi-restraints excluded: chain B residue 346 CYS Chi-restraints excluded: chain B residue 348 PHE Chi-restraints excluded: chain B residue 361 LEU Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 431 LYS Chi-restraints excluded: chain B residue 496 VAL Chi-restraints excluded: chain B residue 506 PHE Chi-restraints excluded: chain B residue 509 HIS Chi-restraints excluded: chain B residue 524 LEU Chi-restraints excluded: chain B residue 530 ARG Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 541 ILE Chi-restraints excluded: chain B residue 568 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1105 random chunks: chunk 968 optimal weight: 0.0570 chunk 1020 optimal weight: 4.9990 chunk 930 optimal weight: 9.9990 chunk 992 optimal weight: 4.9990 chunk 597 optimal weight: 0.3980 chunk 432 optimal weight: 10.0000 chunk 779 optimal weight: 7.9990 chunk 304 optimal weight: 30.0000 chunk 896 optimal weight: 10.0000 chunk 938 optimal weight: 3.9990 chunk 989 optimal weight: 4.9990 overall best weight: 2.8904 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 146 GLN ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 20 GLN ** K 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 16 HIS Z 44 HIS ** Z 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 115 GLN ** a 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 48 GLN ** b 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 160 ASN f 130 HIS ** g 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 38 GLN l 58 ASN l 84 GLN ** o 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 31 HIS ** v 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6502 moved from start: 0.5162 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.135 165987 Z= 0.236 Angle : 0.813 19.914 247561 Z= 0.405 Chirality : 0.041 0.745 31276 Planarity : 0.007 0.153 13958 Dihedral : 25.932 179.815 81868 Min Nonbonded Distance : 1.982 Molprobity Statistics. All-atom Clashscore : 22.87 Ramachandran Plot: Outliers : 2.37 % Allowed : 17.21 % Favored : 80.42 % Rotamer: Outliers : 7.64 % Allowed : 27.59 % Favored : 64.77 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.46 % Twisted General : 0.21 % 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: -3.64 (0.10), residues: 6536 helix: -0.62 (0.12), residues: 1916 sheet: -2.39 (0.16), residues: 928 loop : -3.61 (0.09), residues: 3692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP R 61 HIS 0.024 0.002 HIS e 111 PHE 0.026 0.002 PHE k 12 TYR 0.045 0.002 TYR f 4 ARG 0.017 0.001 ARG v 61 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1872 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 412 poor density : 1460 time to evaluate : 6.685 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 1 MET cc_start: 0.3890 (ttt) cc_final: 0.3422 (ttt) REVERT: 1 9 ARG cc_start: 0.8147 (ttp-110) cc_final: 0.7934 (ttm110) REVERT: 1 18 ARG cc_start: 0.7395 (OUTLIER) cc_final: 0.7082 (ttp-170) REVERT: 1 22 ARG cc_start: 0.6880 (mmt90) cc_final: 0.6619 (mmm-85) REVERT: 1 33 LYS cc_start: 0.7653 (mmmt) cc_final: 0.7391 (mtmt) REVERT: 3 56 GLU cc_start: 0.8516 (mp0) cc_final: 0.7611 (pp20) REVERT: 3 112 MET cc_start: 0.7448 (tpt) cc_final: 0.7201 (tpp) REVERT: F 10 LEU cc_start: 0.6729 (tp) cc_final: 0.6048 (mp) REVERT: F 21 ARG cc_start: 0.8038 (ptp90) cc_final: 0.7011 (ppt170) REVERT: F 87 ARG cc_start: 0.5740 (ttm-80) cc_final: 0.5388 (ttm110) REVERT: F 147 LYS cc_start: 0.7399 (OUTLIER) cc_final: 0.7181 (ttmt) REVERT: F 150 SER cc_start: 0.8869 (t) cc_final: 0.8568 (m) REVERT: F 157 ARG cc_start: 0.8832 (ttp-170) cc_final: 0.8216 (ttp80) REVERT: F 170 GLU cc_start: 0.8013 (tp30) cc_final: 0.7766 (mp0) REVERT: F 175 ARG cc_start: 0.8605 (ttp-170) cc_final: 0.7854 (mmm-85) REVERT: F 195 ASP cc_start: 0.6424 (OUTLIER) cc_final: 0.6202 (t0) REVERT: G 10 PHE cc_start: 0.6249 (OUTLIER) cc_final: 0.5511 (m-80) REVERT: G 26 LYS cc_start: 0.7870 (mptt) cc_final: 0.7539 (tptp) REVERT: G 67 THR cc_start: 0.7077 (m) cc_final: 0.6725 (p) REVERT: G 104 GLN cc_start: 0.6792 (mm-40) cc_final: 0.6216 (mp10) REVERT: G 118 GLN cc_start: 0.7768 (mt0) cc_final: 0.7419 (mp10) REVERT: G 122 GLU cc_start: 0.7671 (mt-10) cc_final: 0.7098 (pp20) REVERT: G 127 ARG cc_start: 0.8112 (tpt170) cc_final: 0.7720 (tpt170) REVERT: G 128 PHE cc_start: 0.6766 (p90) cc_final: 0.6395 (p90) REVERT: G 147 LYS cc_start: 0.7443 (mmtm) cc_final: 0.7105 (mmmm) REVERT: H 5 ILE cc_start: 0.7906 (mm) cc_final: 0.7551 (mm) REVERT: H 77 ASN cc_start: 0.8504 (m110) cc_final: 0.8255 (m110) REVERT: H 85 LYS cc_start: 0.8559 (ttpp) cc_final: 0.7905 (mtmt) REVERT: H 100 ARG cc_start: 0.6887 (ttm-80) cc_final: 0.6499 (tpp80) REVERT: H 129 ASN cc_start: 0.6776 (m-40) cc_final: 0.6276 (m-40) REVERT: H 159 ARG cc_start: 0.8917 (tpp80) cc_final: 0.8271 (ttp80) REVERT: I 12 LEU cc_start: 0.7381 (tp) cc_final: 0.7133 (tp) REVERT: I 40 ARG cc_start: 0.7708 (ttt90) cc_final: 0.6735 (ttp-170) REVERT: I 47 LYS cc_start: 0.8212 (mtmm) cc_final: 0.7631 (mttp) REVERT: I 66 MET cc_start: 0.7954 (tpp) cc_final: 0.7404 (tpp) REVERT: I 68 GLU cc_start: 0.7653 (tp30) cc_final: 0.7384 (tp30) REVERT: I 81 GLU cc_start: 0.6435 (mp0) cc_final: 0.5921 (mp0) REVERT: I 123 LEU cc_start: 0.8542 (mm) cc_final: 0.8293 (mm) REVERT: I 133 TYR cc_start: 0.7070 (m-80) cc_final: 0.6642 (m-10) REVERT: J 39 LYS cc_start: 0.6259 (tmtt) cc_final: 0.5622 (mtmt) REVERT: J 50 TYR cc_start: 0.7431 (p90) cc_final: 0.6975 (p90) REVERT: J 69 GLU cc_start: 0.5848 (pm20) cc_final: 0.5566 (mp0) REVERT: K 72 ARG cc_start: 0.6553 (mmm160) cc_final: 0.6229 (mmm160) REVERT: K 90 GLU cc_start: 0.7626 (mm-30) cc_final: 0.7155 (mm-30) REVERT: K 113 GLU cc_start: 0.5575 (OUTLIER) cc_final: 0.4979 (pm20) REVERT: L 1 MET cc_start: 0.6631 (ttp) cc_final: 0.6389 (ppp) REVERT: L 2 LEU cc_start: 0.7777 (mt) cc_final: 0.7221 (mp) REVERT: L 4 ASP cc_start: 0.8333 (OUTLIER) cc_final: 0.7862 (m-30) REVERT: L 34 GLU cc_start: 0.8576 (mt-10) cc_final: 0.8246 (mp0) REVERT: L 82 HIS cc_start: 0.6729 (t70) cc_final: 0.6238 (t70) REVERT: M 59 PHE cc_start: 0.7021 (m-80) cc_final: 0.6555 (m-80) REVERT: M 101 PHE cc_start: 0.6173 (m-80) cc_final: 0.5458 (m-80) REVERT: M 118 LYS cc_start: 0.6797 (mmmt) cc_final: 0.6214 (ttmm) REVERT: N 22 LYS cc_start: 0.8585 (mmtp) cc_final: 0.8086 (tmtt) REVERT: O 54 ARG cc_start: 0.7462 (mtp85) cc_final: 0.6970 (mtp180) REVERT: O 77 MET cc_start: 0.6248 (tpp) cc_final: 0.5580 (ttt) REVERT: P 86 ARG cc_start: 0.7108 (ptt180) cc_final: 0.6696 (ttp80) REVERT: P 114 LYS cc_start: 0.8354 (mtpt) cc_final: 0.7842 (mttp) REVERT: Q 4 ILE cc_start: 0.5815 (pt) cc_final: 0.5612 (pt) REVERT: Q 32 GLU cc_start: 0.6456 (tm-30) cc_final: 0.6044 (tt0) REVERT: Q 64 TRP cc_start: 0.6282 (m100) cc_final: 0.5814 (m-10) REVERT: R 16 PHE cc_start: 0.6513 (m-80) cc_final: 0.6052 (m-80) REVERT: S 4 THR cc_start: 0.8576 (p) cc_final: 0.7601 (p) REVERT: S 7 GLU cc_start: 0.8482 (OUTLIER) cc_final: 0.7978 (mp0) REVERT: S 62 GLN cc_start: 0.8058 (tp40) cc_final: 0.7765 (tp40) REVERT: T 11 SER cc_start: 0.8762 (p) cc_final: 0.8336 (t) REVERT: T 25 ARG cc_start: 0.7042 (mtm110) cc_final: 0.6576 (mtm180) REVERT: T 27 LYS cc_start: 0.6556 (mtpt) cc_final: 0.5955 (mtpt) REVERT: T 33 ILE cc_start: 0.8078 (mt) cc_final: 0.7790 (pt) REVERT: T 40 ASP cc_start: 0.6890 (OUTLIER) cc_final: 0.6352 (t70) REVERT: T 60 LEU cc_start: 0.8300 (OUTLIER) cc_final: 0.7960 (mm) REVERT: U 45 HIS cc_start: 0.8375 (t-90) cc_final: 0.7994 (t-90) REVERT: U 78 GLU cc_start: 0.7337 (tp30) cc_final: 0.6337 (tm-30) REVERT: W 70 LYS cc_start: 0.6490 (OUTLIER) cc_final: 0.5826 (tptm) REVERT: W 74 PHE cc_start: 0.7537 (m-10) cc_final: 0.7250 (m-10) REVERT: W 78 ARG cc_start: 0.3804 (mtm180) cc_final: 0.3401 (mtm180) REVERT: X 86 ARG cc_start: 0.8328 (ptp-170) cc_final: 0.7877 (ttp-110) REVERT: Z 130 ILE cc_start: 0.4281 (OUTLIER) cc_final: 0.4056 (tp) REVERT: a 70 TRP cc_start: 0.7546 (p90) cc_final: 0.7178 (p-90) REVERT: a 83 GLU cc_start: 0.7360 (pt0) cc_final: 0.7013 (mm-30) REVERT: a 116 GLN cc_start: 0.8339 (tt0) cc_final: 0.8057 (tp40) REVERT: a 143 HIS cc_start: 0.7256 (p-80) cc_final: 0.6793 (p-80) REVERT: a 166 GLN cc_start: 0.7296 (tp-100) cc_final: 0.6889 (mm-40) REVERT: a 214 TRP cc_start: 0.7421 (m100) cc_final: 0.7076 (m100) REVERT: a 257 LEU cc_start: 0.6865 (mt) cc_final: 0.6642 (mt) REVERT: a 260 ARG cc_start: 0.7252 (ptt-90) cc_final: 0.6598 (ptt90) REVERT: a 261 LYS cc_start: 0.6905 (mttt) cc_final: 0.6027 (ptpt) REVERT: b 19 ARG cc_start: 0.5039 (ttp80) cc_final: 0.3952 (ttp-170) REVERT: b 58 ARG cc_start: 0.7163 (ptm160) cc_final: 0.6651 (ptm160) REVERT: b 64 LYS cc_start: 0.8042 (mttm) cc_final: 0.7281 (ttmm) REVERT: b 79 ARG cc_start: 0.7087 (ttt180) cc_final: 0.6343 (ttt180) REVERT: c 168 ARG cc_start: 0.4761 (OUTLIER) cc_final: 0.3872 (ptm-80) REVERT: c 185 ASP cc_start: 0.8662 (m-30) cc_final: 0.8299 (m-30) REVERT: c 188 ARG cc_start: 0.7224 (ptt90) cc_final: 0.5823 (ptt-90) REVERT: c 190 GLU cc_start: 0.8142 (tp30) cc_final: 0.7319 (tt0) REVERT: c 199 TRP cc_start: 0.7589 (m100) cc_final: 0.7351 (m100) REVERT: d 101 ILE cc_start: 0.7704 (OUTLIER) cc_final: 0.7472 (tp) REVERT: d 137 GLU cc_start: 0.7349 (tt0) cc_final: 0.6604 (mp0) REVERT: e 53 GLU cc_start: 0.8060 (OUTLIER) cc_final: 0.7677 (pm20) REVERT: e 58 GLU cc_start: 0.6272 (OUTLIER) cc_final: 0.5985 (pm20) REVERT: e 119 GLU cc_start: 0.8246 (tp30) cc_final: 0.7720 (pm20) REVERT: e 122 THR cc_start: 0.7694 (OUTLIER) cc_final: 0.7474 (p) REVERT: e 159 GLU cc_start: 0.8302 (OUTLIER) cc_final: 0.7920 (pm20) REVERT: f 4 TYR cc_start: 0.2843 (m-10) cc_final: 0.2511 (m-10) REVERT: f 19 GLU cc_start: 0.8258 (tt0) cc_final: 0.7494 (mt-10) REVERT: f 61 ARG cc_start: 0.7800 (ptm-80) cc_final: 0.7522 (ptm160) REVERT: f 86 PRO cc_start: 0.8108 (Cg_exo) cc_final: 0.7866 (Cg_endo) REVERT: g 5 GLN cc_start: 0.7414 (tt0) cc_final: 0.7008 (tm-30) REVERT: g 7 TYR cc_start: 0.7977 (m-80) cc_final: 0.7354 (m-80) REVERT: g 18 LYS cc_start: 0.5795 (mtpp) cc_final: 0.5234 (mmmt) REVERT: g 25 LEU cc_start: 0.7494 (tt) cc_final: 0.7173 (tp) REVERT: g 98 VAL cc_start: 0.7119 (OUTLIER) cc_final: 0.6853 (m) REVERT: g 122 LEU cc_start: 0.7430 (OUTLIER) cc_final: 0.7057 (tt) REVERT: h 13 ASN cc_start: 0.8229 (p0) cc_final: 0.7834 (p0) REVERT: h 55 ARG cc_start: 0.6562 (OUTLIER) cc_final: 0.6101 (mtt90) REVERT: h 76 LYS cc_start: 0.6609 (tttt) cc_final: 0.6217 (tttt) REVERT: h 128 HIS cc_start: 0.5475 (OUTLIER) cc_final: 0.5051 (p90) REVERT: i 12 GLN cc_start: 0.8609 (tp40) cc_final: 0.7982 (tt0) REVERT: i 32 TYR cc_start: 0.5955 (OUTLIER) cc_final: 0.5639 (m-80) REVERT: i 37 LEU cc_start: 0.8116 (mm) cc_final: 0.7818 (mm) REVERT: i 70 PRO cc_start: 0.7945 (Cg_exo) cc_final: 0.7688 (Cg_endo) REVERT: j 2 ARG cc_start: 0.5111 (OUTLIER) cc_final: 0.4607 (mtm180) REVERT: j 69 ASP cc_start: 0.8339 (OUTLIER) cc_final: 0.8062 (t0) REVERT: j 72 ASP cc_start: 0.8117 (m-30) cc_final: 0.7620 (m-30) REVERT: j 82 GLU cc_start: 0.7915 (tp30) cc_final: 0.7020 (mp0) REVERT: j 103 ARG cc_start: 0.7336 (mtt90) cc_final: 0.6931 (mmm-85) REVERT: j 115 GLU cc_start: 0.7800 (pm20) cc_final: 0.7060 (pm20) REVERT: k 33 LYS cc_start: 0.7413 (mttt) cc_final: 0.6819 (ptpp) REVERT: k 64 GLU cc_start: 0.8460 (tp30) cc_final: 0.8211 (mm-30) REVERT: l 13 ARG cc_start: 0.8032 (OUTLIER) cc_final: 0.7562 (tpp-160) REVERT: l 23 ARG cc_start: 0.8536 (OUTLIER) cc_final: 0.6457 (tpt-90) REVERT: l 36 GLU cc_start: 0.7060 (mt-10) cc_final: 0.6212 (tt0) REVERT: l 53 ARG cc_start: 0.6082 (OUTLIER) cc_final: 0.5019 (ttp80) REVERT: m 22 LYS cc_start: 0.6062 (OUTLIER) cc_final: 0.5736 (mtmt) REVERT: m 28 ARG cc_start: 0.7457 (OUTLIER) cc_final: 0.6928 (ttp-110) REVERT: m 30 LYS cc_start: 0.7805 (mttp) cc_final: 0.7237 (mmtt) REVERT: m 85 LYS cc_start: 0.8489 (tttt) cc_final: 0.8217 (mttt) REVERT: n 1 MET cc_start: 0.5714 (tpt) cc_final: 0.5368 (pmm) REVERT: n 2 PHE cc_start: 0.6877 (m-10) cc_final: 0.6431 (m-10) REVERT: n 23 GLU cc_start: 0.6870 (tt0) cc_final: 0.6351 (tt0) REVERT: n 76 LYS cc_start: 0.5816 (mmtt) cc_final: 0.4794 (mmtt) REVERT: o 52 GLU cc_start: 0.7770 (mm-30) cc_final: 0.7469 (tt0) REVERT: q 29 GLU cc_start: 0.7820 (mt-10) cc_final: 0.7233 (mp0) REVERT: q 50 ARG cc_start: 0.8966 (ttp80) cc_final: 0.8579 (tpm170) REVERT: q 54 LYS cc_start: 0.7714 (mmmt) cc_final: 0.7153 (mmmt) REVERT: r 13 GLU cc_start: 0.8009 (tp30) cc_final: 0.7453 (pm20) REVERT: s 17 GLN cc_start: 0.6541 (mm110) cc_final: 0.6182 (mm-40) REVERT: s 19 LYS cc_start: 0.6442 (mmmm) cc_final: 0.6127 (mmtp) REVERT: s 21 LEU cc_start: 0.8078 (OUTLIER) cc_final: 0.7852 (tp) REVERT: s 29 GLN cc_start: 0.6280 (tt0) cc_final: 0.6045 (tt0) REVERT: t 28 MET cc_start: 0.8259 (OUTLIER) cc_final: 0.7500 (tpp) REVERT: u 23 LEU cc_start: 0.7897 (tp) cc_final: 0.7665 (tp) REVERT: u 29 ARG cc_start: 0.7866 (ptm160) cc_final: 0.7334 (ptp-170) REVERT: v 32 TYR cc_start: 0.6175 (OUTLIER) cc_final: 0.5548 (p90) REVERT: v 46 GLN cc_start: 0.5040 (tm-30) cc_final: 0.4741 (tm-30) REVERT: x 12 GLU cc_start: 0.7387 (tt0) cc_final: 0.6788 (tt0) REVERT: x 43 CYS cc_start: 0.4802 (m) cc_final: 0.4430 (m) REVERT: x 44 ARG cc_start: 0.5866 (OUTLIER) cc_final: 0.5060 (mtm180) REVERT: y 1 MET cc_start: 0.6672 (tpp) cc_final: 0.6105 (mmm) REVERT: y 22 MET cc_start: 0.7984 (mmt) cc_final: 0.7768 (mmm) REVERT: y 41 ARG cc_start: 0.6594 (ttm170) cc_final: 0.5915 (mpt180) REVERT: B 43 GLU cc_start: 0.6083 (mm-30) cc_final: 0.5702 (mm-30) REVERT: B 470 VAL cc_start: 0.7131 (p) cc_final: 0.6764 (p) REVERT: B 530 ARG cc_start: 0.5356 (OUTLIER) cc_final: 0.5128 (mmp80) REVERT: B 541 ILE cc_start: 0.4443 (OUTLIER) cc_final: 0.4220 (pt) outliers start: 412 outliers final: 320 residues processed: 1698 average time/residue: 1.3760 time to fit residues: 3980.8687 Evaluate side-chains 1773 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 1418 time to evaluate : 6.548 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 3 residue 12 LEU Chi-restraints excluded: chain 3 residue 68 VAL Chi-restraints excluded: chain 3 residue 132 ARG Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 58 ILE Chi-restraints excluded: chain F residue 70 PHE Chi-restraints excluded: chain F residue 86 GLU Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 132 LYS Chi-restraints excluded: chain F residue 142 LEU Chi-restraints excluded: chain F residue 147 LYS Chi-restraints excluded: chain F residue 154 LEU Chi-restraints excluded: chain F residue 164 VAL Chi-restraints excluded: chain F residue 172 ILE Chi-restraints excluded: chain F residue 195 ASP Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain G residue 3 ASN Chi-restraints excluded: chain G residue 6 HIS Chi-restraints excluded: chain G residue 10 PHE Chi-restraints excluded: chain G residue 15 THR Chi-restraints excluded: chain G residue 39 ILE Chi-restraints excluded: chain G residue 42 LEU Chi-restraints excluded: chain G residue 43 LEU Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 170 GLN Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 186 PHE Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 201 TYR Chi-restraints excluded: chain H residue 17 VAL Chi-restraints excluded: chain H residue 19 LEU Chi-restraints excluded: chain H residue 120 LEU Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 137 SER Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain I residue 6 PHE Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 75 THR Chi-restraints excluded: chain I residue 76 ILE Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 89 ILE Chi-restraints excluded: chain I residue 91 LEU Chi-restraints excluded: chain I residue 111 GLU Chi-restraints excluded: chain I residue 120 THR Chi-restraints excluded: chain I residue 151 LEU Chi-restraints excluded: chain J residue 5 GLU Chi-restraints excluded: chain J residue 45 LEU Chi-restraints excluded: chain J residue 65 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 90 VAL Chi-restraints excluded: chain K residue 17 VAL Chi-restraints excluded: chain K residue 47 CYS Chi-restraints excluded: chain K residue 89 MET Chi-restraints excluded: chain K residue 113 GLU Chi-restraints excluded: chain K residue 122 HIS Chi-restraints excluded: chain K residue 138 LYS Chi-restraints excluded: chain L residue 4 ASP Chi-restraints excluded: chain L residue 19 VAL Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 39 LEU Chi-restraints excluded: chain L residue 59 LEU Chi-restraints excluded: chain L residue 109 ILE Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 121 ASP Chi-restraints excluded: chain L residue 129 VAL Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 91 ASP Chi-restraints excluded: chain N residue 15 THR Chi-restraints excluded: chain N residue 40 LEU Chi-restraints excluded: chain N residue 49 VAL Chi-restraints excluded: chain O residue 57 THR Chi-restraints excluded: chain O residue 84 VAL Chi-restraints excluded: chain P residue 11 VAL Chi-restraints excluded: chain P residue 27 LEU Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 37 CYS Chi-restraints excluded: chain P residue 66 VAL Chi-restraints excluded: chain P residue 76 ASN Chi-restraints excluded: chain P residue 93 LEU Chi-restraints excluded: chain P residue 98 TYR Chi-restraints excluded: chain P residue 101 VAL Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain P residue 111 LYS Chi-restraints excluded: chain P residue 120 TYR Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 23 TYR Chi-restraints excluded: chain Q residue 53 VAL Chi-restraints excluded: chain Q residue 60 VAL Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 40 CYS Chi-restraints excluded: chain R residue 43 CYS Chi-restraints excluded: chain S residue 7 GLU Chi-restraints excluded: chain S residue 18 PHE Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 42 HIS Chi-restraints excluded: chain S residue 46 HIS Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain T residue 22 THR Chi-restraints excluded: chain T residue 40 ASP Chi-restraints excluded: chain T residue 60 LEU Chi-restraints excluded: chain U residue 35 VAL Chi-restraints excluded: chain U residue 60 ILE Chi-restraints excluded: chain U residue 72 ARG Chi-restraints excluded: chain V residue 47 THR Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 79 LEU Chi-restraints excluded: chain W residue 25 LYS Chi-restraints excluded: chain W residue 36 ARG Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 63 THR Chi-restraints excluded: chain W residue 70 LYS Chi-restraints excluded: chain W residue 79 THR Chi-restraints excluded: chain X residue 75 ASN Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 130 ILE Chi-restraints excluded: chain Z residue 166 ASP Chi-restraints excluded: chain a residue 24 ILE Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 34 VAL Chi-restraints excluded: chain a residue 39 LYS Chi-restraints excluded: chain a residue 45 ASN Chi-restraints excluded: chain a residue 52 ARG Chi-restraints excluded: chain a residue 65 ILE Chi-restraints excluded: chain a residue 87 ASN Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 205 VAL Chi-restraints excluded: chain a residue 206 LEU Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 242 ARG Chi-restraints excluded: chain a residue 244 ARG Chi-restraints excluded: chain a residue 259 THR Chi-restraints excluded: chain a residue 267 SER Chi-restraints excluded: chain a residue 270 ILE Chi-restraints excluded: chain b residue 5 LEU Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 52 LEU Chi-restraints excluded: chain b residue 66 HIS Chi-restraints excluded: chain b residue 80 GLU Chi-restraints excluded: chain b residue 81 ILE Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 105 THR Chi-restraints excluded: chain b residue 120 TRP Chi-restraints excluded: chain b residue 132 HIS Chi-restraints excluded: chain b residue 143 ASN Chi-restraints excluded: chain b residue 151 TYR Chi-restraints excluded: chain b residue 172 VAL Chi-restraints excluded: chain b residue 176 ILE Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 23 ASP Chi-restraints excluded: chain c residue 64 ILE Chi-restraints excluded: chain c residue 65 TRP Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 132 VAL Chi-restraints excluded: chain c residue 136 THR Chi-restraints excluded: chain c residue 168 ARG Chi-restraints excluded: chain c residue 172 TRP Chi-restraints excluded: chain c residue 173 VAL Chi-restraints excluded: chain c residue 174 VAL Chi-restraints excluded: chain c residue 184 TYR Chi-restraints excluded: chain d residue 60 LEU Chi-restraints excluded: chain d residue 64 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 83 ARG Chi-restraints excluded: chain d residue 86 MET Chi-restraints excluded: chain d residue 101 ILE Chi-restraints excluded: chain d residue 106 LEU Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 121 ASN Chi-restraints excluded: chain d residue 131 TYR Chi-restraints excluded: chain d residue 164 GLU Chi-restraints excluded: chain e residue 15 VAL Chi-restraints excluded: chain e residue 19 VAL Chi-restraints excluded: chain e residue 53 GLU Chi-restraints excluded: chain e residue 58 GLU Chi-restraints excluded: chain e residue 83 TYR Chi-restraints excluded: chain e residue 103 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 122 THR Chi-restraints excluded: chain e residue 137 ASP Chi-restraints excluded: chain e residue 141 VAL Chi-restraints excluded: chain e residue 144 VAL Chi-restraints excluded: chain e residue 159 GLU Chi-restraints excluded: chain f residue 30 ILE Chi-restraints excluded: chain f residue 35 ARG Chi-restraints excluded: chain f residue 38 HIS Chi-restraints excluded: chain f residue 58 ASP Chi-restraints excluded: chain f residue 73 THR Chi-restraints excluded: chain g residue 24 VAL Chi-restraints excluded: chain g residue 40 VAL Chi-restraints excluded: chain g residue 57 VAL Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 77 ILE Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 98 VAL Chi-restraints excluded: chain g residue 122 LEU Chi-restraints excluded: chain h residue 32 THR Chi-restraints excluded: chain h residue 55 ARG Chi-restraints excluded: chain h residue 62 LEU Chi-restraints excluded: chain h residue 128 HIS Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain h residue 146 VAL Chi-restraints excluded: chain i residue 8 LYS Chi-restraints excluded: chain i residue 27 VAL Chi-restraints excluded: chain i residue 32 TYR Chi-restraints excluded: chain i residue 38 GLU Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 64 ILE Chi-restraints excluded: chain i residue 83 MET Chi-restraints excluded: chain i residue 131 ILE Chi-restraints excluded: chain j residue 2 ARG Chi-restraints excluded: chain j residue 3 HIS Chi-restraints excluded: chain j residue 15 SER Chi-restraints excluded: chain j residue 44 LEU Chi-restraints excluded: chain j residue 48 VAL Chi-restraints excluded: chain j residue 51 LEU Chi-restraints excluded: chain j residue 54 LEU Chi-restraints excluded: chain j residue 56 LYS Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain j residue 79 LEU Chi-restraints excluded: chain j residue 107 ASP Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain k residue 12 PHE Chi-restraints excluded: chain k residue 17 ARG Chi-restraints excluded: chain k residue 32 LEU Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 65 VAL Chi-restraints excluded: chain l residue 13 ARG Chi-restraints excluded: chain l residue 14 TYR Chi-restraints excluded: chain l residue 23 ARG Chi-restraints excluded: chain l residue 32 TYR Chi-restraints excluded: chain l residue 50 ILE Chi-restraints excluded: chain l residue 52 ILE Chi-restraints excluded: chain l residue 53 ARG Chi-restraints excluded: chain l residue 58 ASN Chi-restraints excluded: chain l residue 76 PHE Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 99 LEU Chi-restraints excluded: chain l residue 104 ASN Chi-restraints excluded: chain l residue 105 LEU Chi-restraints excluded: chain l residue 107 ASP Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain l residue 117 ASP Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain n residue 22 VAL Chi-restraints excluded: chain n residue 28 GLU Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 61 VAL Chi-restraints excluded: chain n residue 64 HIS Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain o residue 36 LEU Chi-restraints excluded: chain o residue 45 TYR Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 96 ILE Chi-restraints excluded: chain o residue 103 ILE Chi-restraints excluded: chain o residue 106 ILE Chi-restraints excluded: chain p residue 9 LEU Chi-restraints excluded: chain p residue 49 VAL Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 75 ASP Chi-restraints excluded: chain q residue 23 ARG Chi-restraints excluded: chain q residue 42 VAL Chi-restraints excluded: chain r residue 16 SER Chi-restraints excluded: chain r residue 45 ASP Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 75 ASN Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 100 VAL Chi-restraints excluded: chain r residue 157 LEU Chi-restraints excluded: chain r residue 171 ILE Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 21 LEU Chi-restraints excluded: chain s residue 24 LYS Chi-restraints excluded: chain s residue 31 VAL Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain s residue 67 VAL Chi-restraints excluded: chain t residue 14 VAL Chi-restraints excluded: chain t residue 28 MET Chi-restraints excluded: chain t residue 47 ASP Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain u residue 9 VAL Chi-restraints excluded: chain u residue 36 VAL Chi-restraints excluded: chain u residue 48 GLU Chi-restraints excluded: chain u residue 50 VAL Chi-restraints excluded: chain v residue 14 ILE Chi-restraints excluded: chain v residue 22 ILE Chi-restraints excluded: chain v residue 27 THR Chi-restraints excluded: chain v residue 30 GLU Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 32 TYR Chi-restraints excluded: chain v residue 42 PHE Chi-restraints excluded: chain v residue 52 THR Chi-restraints excluded: chain w residue 4 HIS Chi-restraints excluded: chain w residue 12 SER Chi-restraints excluded: chain w residue 31 VAL Chi-restraints excluded: chain w residue 45 VAL Chi-restraints excluded: chain w residue 57 VAL Chi-restraints excluded: chain x residue 10 LEU Chi-restraints excluded: chain x residue 29 ASN Chi-restraints excluded: chain x residue 30 THR Chi-restraints excluded: chain x residue 35 GLU Chi-restraints excluded: chain x residue 44 ARG Chi-restraints excluded: chain x residue 52 VAL Chi-restraints excluded: chain y residue 30 VAL Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain z residue 22 VAL Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 49 VAL Chi-restraints excluded: chain z residue 60 LEU Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 37 SER Chi-restraints excluded: chain B residue 86 HIS Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 103 VAL Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 189 LYS Chi-restraints excluded: chain B residue 215 LEU Chi-restraints excluded: chain B residue 222 VAL Chi-restraints excluded: chain B residue 269 ARG Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 305 LEU Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 330 LEU Chi-restraints excluded: chain B residue 346 CYS Chi-restraints excluded: chain B residue 348 PHE Chi-restraints excluded: chain B residue 361 LEU Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 431 LYS Chi-restraints excluded: chain B residue 506 PHE Chi-restraints excluded: chain B residue 509 HIS Chi-restraints excluded: chain B residue 530 ARG Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 541 ILE Chi-restraints excluded: chain B residue 568 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1105 random chunks: chunk 651 optimal weight: 4.9990 chunk 1049 optimal weight: 0.9980 chunk 640 optimal weight: 7.9990 chunk 497 optimal weight: 9.9990 chunk 729 optimal weight: 8.9990 chunk 1100 optimal weight: 10.0000 chunk 1013 optimal weight: 9.9990 chunk 876 optimal weight: 0.1980 chunk 91 optimal weight: 10.0000 chunk 677 optimal weight: 6.9990 chunk 537 optimal weight: 7.9990 overall best weight: 4.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 51 GLN ** K 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 26 GLN ** Z 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 67 GLN c 160 ASN ** l 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 31 HIS q 68 HIS r 73 GLN ** r 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 577 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6525 moved from start: 0.5164 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.136 165987 Z= 0.298 Angle : 0.854 20.158 247561 Z= 0.424 Chirality : 0.043 0.777 31276 Planarity : 0.007 0.154 13958 Dihedral : 25.912 179.538 81868 Min Nonbonded Distance : 1.970 Molprobity Statistics. All-atom Clashscore : 24.74 Ramachandran Plot: Outliers : 2.33 % Allowed : 18.36 % Favored : 79.31 % Rotamer: Outliers : 7.46 % Allowed : 27.83 % Favored : 64.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.46 % Twisted General : 0.24 % 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: -3.65 (0.10), residues: 6536 helix: -0.63 (0.11), residues: 1907 sheet: -2.41 (0.16), residues: 932 loop : -3.61 (0.09), residues: 3697 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.003 TRP R 61 HIS 0.028 0.002 HIS e 111 PHE 0.049 0.003 PHE r 48 TYR 0.057 0.003 TYR f 4 ARG 0.014 0.001 ARG g 78 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13072 Ramachandran restraints generated. 6536 Oldfield, 0 Emsley, 6536 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1815 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 402 poor density : 1413 time to evaluate : 6.220 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 1 MET cc_start: 0.3872 (ttt) cc_final: 0.3398 (ttt) REVERT: 1 9 ARG cc_start: 0.8179 (ttp-110) cc_final: 0.7526 (ttm110) REVERT: 1 18 ARG cc_start: 0.7384 (OUTLIER) cc_final: 0.7069 (ttp-170) REVERT: 1 22 ARG cc_start: 0.6880 (mmt90) cc_final: 0.6568 (mmm-85) REVERT: 1 33 LYS cc_start: 0.7632 (mmmt) cc_final: 0.7347 (mtmt) REVERT: 3 35 MET cc_start: 0.5217 (tmm) cc_final: 0.4805 (mmt) REVERT: 3 56 GLU cc_start: 0.8457 (mp0) cc_final: 0.7644 (pp20) REVERT: 3 112 MET cc_start: 0.7498 (tpt) cc_final: 0.7195 (tpp) REVERT: F 10 LEU cc_start: 0.6801 (tp) cc_final: 0.6150 (mp) REVERT: F 21 ARG cc_start: 0.8033 (ptp90) cc_final: 0.7007 (ppt170) REVERT: F 147 LYS cc_start: 0.7412 (OUTLIER) cc_final: 0.7196 (ttmt) REVERT: F 150 SER cc_start: 0.8883 (t) cc_final: 0.8577 (m) REVERT: F 157 ARG cc_start: 0.8852 (ttp-170) cc_final: 0.8241 (ttp80) REVERT: F 170 GLU cc_start: 0.8026 (tp30) cc_final: 0.7690 (mp0) REVERT: F 175 ARG cc_start: 0.8618 (ttp-170) cc_final: 0.7860 (mmm-85) REVERT: F 195 ASP cc_start: 0.6444 (OUTLIER) cc_final: 0.6220 (t0) REVERT: G 10 PHE cc_start: 0.6122 (OUTLIER) cc_final: 0.5326 (m-80) REVERT: G 26 LYS cc_start: 0.8412 (mptt) cc_final: 0.7614 (tptp) REVERT: G 104 GLN cc_start: 0.6783 (mm-40) cc_final: 0.6107 (mp10) REVERT: G 118 GLN cc_start: 0.7770 (mt0) cc_final: 0.7425 (mp10) REVERT: G 122 GLU cc_start: 0.7740 (mt-10) cc_final: 0.7157 (pp20) REVERT: G 128 PHE cc_start: 0.6790 (p90) cc_final: 0.6417 (p90) REVERT: G 147 LYS cc_start: 0.7323 (mmtm) cc_final: 0.6971 (mmmm) REVERT: G 199 LYS cc_start: 0.5585 (mttt) cc_final: 0.5156 (mttt) REVERT: H 77 ASN cc_start: 0.8430 (m110) cc_final: 0.8090 (m110) REVERT: H 85 LYS cc_start: 0.8560 (ttpp) cc_final: 0.7906 (mtmt) REVERT: H 100 ARG cc_start: 0.6819 (ttm-80) cc_final: 0.6386 (tpp80) REVERT: H 129 ASN cc_start: 0.6728 (m-40) cc_final: 0.6197 (m-40) REVERT: H 159 ARG cc_start: 0.8949 (tpp80) cc_final: 0.8313 (ttp80) REVERT: I 12 LEU cc_start: 0.7371 (tp) cc_final: 0.7025 (tp) REVERT: I 40 ARG cc_start: 0.7725 (ttt90) cc_final: 0.6733 (ttp-170) REVERT: I 47 LYS cc_start: 0.8178 (mtmm) cc_final: 0.7660 (mttp) REVERT: I 66 MET cc_start: 0.8076 (tpp) cc_final: 0.7529 (tpp) REVERT: I 68 GLU cc_start: 0.7567 (tp30) cc_final: 0.7310 (tp30) REVERT: I 81 GLU cc_start: 0.6451 (mp0) cc_final: 0.5933 (mp0) REVERT: I 123 LEU cc_start: 0.8535 (mm) cc_final: 0.8271 (mm) REVERT: I 133 TYR cc_start: 0.7013 (m-80) cc_final: 0.6564 (m-10) REVERT: J 39 LYS cc_start: 0.6023 (tmtt) cc_final: 0.5363 (mtmt) REVERT: J 50 TYR cc_start: 0.7536 (p90) cc_final: 0.7084 (p90) REVERT: J 69 GLU cc_start: 0.5855 (pm20) cc_final: 0.5618 (mp0) REVERT: K 72 ARG cc_start: 0.6546 (mmm160) cc_final: 0.6174 (mmm160) REVERT: K 90 GLU cc_start: 0.7553 (mm-30) cc_final: 0.7102 (mm-30) REVERT: K 110 GLN cc_start: 0.7341 (mm-40) cc_final: 0.7039 (mm-40) REVERT: K 113 GLU cc_start: 0.5660 (OUTLIER) cc_final: 0.5049 (pm20) REVERT: L 1 MET cc_start: 0.6711 (ttp) cc_final: 0.6425 (ppp) REVERT: L 2 LEU cc_start: 0.7837 (mt) cc_final: 0.7307 (mp) REVERT: L 4 ASP cc_start: 0.8321 (OUTLIER) cc_final: 0.7868 (m-30) REVERT: L 34 GLU cc_start: 0.8575 (mt-10) cc_final: 0.8240 (mp0) REVERT: L 42 GLU cc_start: 0.8182 (mm-30) cc_final: 0.7914 (mm-30) REVERT: L 82 HIS cc_start: 0.6591 (t70) cc_final: 0.6056 (t70) REVERT: M 59 PHE cc_start: 0.7131 (m-80) cc_final: 0.6646 (m-80) REVERT: M 101 PHE cc_start: 0.6294 (m-80) cc_final: 0.5591 (m-80) REVERT: N 22 LYS cc_start: 0.8589 (mmtp) cc_final: 0.8091 (tmtt) REVERT: O 54 ARG cc_start: 0.7695 (mtp85) cc_final: 0.7332 (mtp180) REVERT: O 77 MET cc_start: 0.6261 (tpp) cc_final: 0.5701 (ttt) REVERT: P 86 ARG cc_start: 0.7224 (ptt180) cc_final: 0.6807 (ttp80) REVERT: P 114 LYS cc_start: 0.8363 (mtpt) cc_final: 0.7892 (mttp) REVERT: Q 32 GLU cc_start: 0.6447 (tm-30) cc_final: 0.6068 (tt0) REVERT: Q 64 TRP cc_start: 0.6334 (m100) cc_final: 0.5867 (m-10) REVERT: R 16 PHE cc_start: 0.6441 (m-80) cc_final: 0.5979 (m-80) REVERT: S 4 THR cc_start: 0.8604 (p) cc_final: 0.7934 (p) REVERT: S 7 GLU cc_start: 0.8464 (OUTLIER) cc_final: 0.7998 (mp0) REVERT: S 62 GLN cc_start: 0.7996 (tp40) cc_final: 0.7684 (tp40) REVERT: T 11 SER cc_start: 0.8783 (p) cc_final: 0.8431 (t) REVERT: T 25 ARG cc_start: 0.7027 (mtm110) cc_final: 0.6550 (mtm180) REVERT: T 27 LYS cc_start: 0.6623 (mtpt) cc_final: 0.6030 (mtpt) REVERT: T 33 ILE cc_start: 0.7911 (mt) cc_final: 0.7605 (pt) REVERT: T 40 ASP cc_start: 0.6914 (OUTLIER) cc_final: 0.6304 (t70) REVERT: U 12 SER cc_start: 0.7955 (t) cc_final: 0.7730 (p) REVERT: U 45 HIS cc_start: 0.8343 (t-90) cc_final: 0.7938 (t-90) REVERT: U 78 GLU cc_start: 0.7351 (tp30) cc_final: 0.6269 (tm-30) REVERT: W 70 LYS cc_start: 0.6546 (OUTLIER) cc_final: 0.5873 (tptm) REVERT: X 56 MET cc_start: 0.9026 (tpt) cc_final: 0.8442 (tpt) REVERT: X 86 ARG cc_start: 0.8343 (ptp-170) cc_final: 0.8090 (ttm110) REVERT: X 88 VAL cc_start: 0.8555 (t) cc_final: 0.8301 (t) REVERT: X 90 GLN cc_start: 0.7951 (mt0) cc_final: 0.7038 (tp40) REVERT: Z 130 ILE cc_start: 0.4291 (OUTLIER) cc_final: 0.4062 (tp) REVERT: a 70 TRP cc_start: 0.7574 (p90) cc_final: 0.7250 (p-90) REVERT: a 83 GLU cc_start: 0.7405 (pt0) cc_final: 0.7050 (mm-30) REVERT: a 85 ASP cc_start: 0.8787 (p0) cc_final: 0.8565 (p0) REVERT: a 143 HIS cc_start: 0.7196 (p-80) cc_final: 0.6680 (p-80) REVERT: a 166 GLN cc_start: 0.7324 (tp-100) cc_final: 0.6849 (mm-40) REVERT: a 214 TRP cc_start: 0.7511 (m100) cc_final: 0.7230 (m100) REVERT: a 257 LEU cc_start: 0.7008 (mt) cc_final: 0.6772 (mt) REVERT: a 261 LYS cc_start: 0.6961 (mttt) cc_final: 0.6065 (ptpt) REVERT: b 19 ARG cc_start: 0.5082 (ttp80) cc_final: 0.3901 (ttp-170) REVERT: b 58 ARG cc_start: 0.7218 (ptm160) cc_final: 0.6673 (ptm160) REVERT: b 64 LYS cc_start: 0.8073 (mttm) cc_final: 0.7323 (ttmm) REVERT: b 79 ARG cc_start: 0.7126 (ttt180) cc_final: 0.6383 (ttt180) REVERT: c 40 GLN cc_start: 0.7114 (tp-100) cc_final: 0.6834 (tp-100) REVERT: c 168 ARG cc_start: 0.4888 (OUTLIER) cc_final: 0.3804 (ptm-80) REVERT: c 185 ASP cc_start: 0.8658 (m-30) cc_final: 0.8351 (m-30) REVERT: c 188 ARG cc_start: 0.7225 (ptt90) cc_final: 0.6244 (ptp90) REVERT: c 190 GLU cc_start: 0.8132 (tp30) cc_final: 0.7317 (tt0) REVERT: c 199 TRP cc_start: 0.7645 (m100) cc_final: 0.7400 (m100) REVERT: d 101 ILE cc_start: 0.7703 (OUTLIER) cc_final: 0.7475 (tp) REVERT: d 137 GLU cc_start: 0.7358 (tt0) cc_final: 0.6626 (mp0) REVERT: e 53 GLU cc_start: 0.8147 (OUTLIER) cc_final: 0.7769 (pm20) REVERT: e 119 GLU cc_start: 0.8190 (tp30) cc_final: 0.7680 (pm20) REVERT: e 122 THR cc_start: 0.7684 (OUTLIER) cc_final: 0.7462 (p) REVERT: e 159 GLU cc_start: 0.8320 (OUTLIER) cc_final: 0.7828 (pm20) REVERT: f 19 GLU cc_start: 0.8241 (tt0) cc_final: 0.7471 (mt-10) REVERT: f 61 ARG cc_start: 0.7846 (ptm-80) cc_final: 0.7562 (ptm160) REVERT: g 7 TYR cc_start: 0.8004 (m-80) cc_final: 0.7312 (m-80) REVERT: g 18 LYS cc_start: 0.5778 (mtpp) cc_final: 0.5279 (mmmt) REVERT: g 25 LEU cc_start: 0.7565 (tt) cc_final: 0.7298 (tp) REVERT: h 13 ASN cc_start: 0.8152 (p0) cc_final: 0.7654 (p0) REVERT: h 55 ARG cc_start: 0.6580 (OUTLIER) cc_final: 0.6262 (mtt90) REVERT: h 76 LYS cc_start: 0.6606 (tttt) cc_final: 0.6244 (tttt) REVERT: h 128 HIS cc_start: 0.5474 (OUTLIER) cc_final: 0.5088 (p90) REVERT: i 12 GLN cc_start: 0.8613 (tp40) cc_final: 0.7982 (tt0) REVERT: i 32 TYR cc_start: 0.6037 (OUTLIER) cc_final: 0.5535 (m-80) REVERT: i 37 LEU cc_start: 0.8141 (mm) cc_final: 0.7840 (mm) REVERT: i 70 PRO cc_start: 0.7924 (Cg_exo) cc_final: 0.7659 (Cg_endo) REVERT: j 2 ARG cc_start: 0.5217 (OUTLIER) cc_final: 0.4740 (mtm180) REVERT: j 69 ASP cc_start: 0.8317 (OUTLIER) cc_final: 0.8052 (t0) REVERT: j 72 ASP cc_start: 0.8132 (m-30) cc_final: 0.7661 (m-30) REVERT: j 82 GLU cc_start: 0.7977 (tp30) cc_final: 0.7099 (mp0) REVERT: j 103 ARG cc_start: 0.7348 (mtt90) cc_final: 0.6940 (mmm-85) REVERT: k 33 LYS cc_start: 0.7236 (mttt) cc_final: 0.6699 (ptpp) REVERT: k 64 GLU cc_start: 0.8442 (tp30) cc_final: 0.8168 (mm-30) REVERT: l 36 GLU cc_start: 0.7011 (OUTLIER) cc_final: 0.6153 (tt0) REVERT: l 53 ARG cc_start: 0.6380 (OUTLIER) cc_final: 0.5068 (ttp80) REVERT: m 22 LYS cc_start: 0.6102 (OUTLIER) cc_final: 0.5762 (mtmt) REVERT: m 28 ARG cc_start: 0.7697 (OUTLIER) cc_final: 0.7198 (ttp-110) REVERT: m 30 LYS cc_start: 0.7856 (mttp) cc_final: 0.7461 (mmtt) REVERT: m 85 LYS cc_start: 0.8579 (tttt) cc_final: 0.8210 (tttt) REVERT: n 1 MET cc_start: 0.5917 (tpt) cc_final: 0.5547 (pmm) REVERT: n 23 GLU cc_start: 0.6883 (tt0) cc_final: 0.6373 (tt0) REVERT: n 76 LYS cc_start: 0.5796 (mmtt) cc_final: 0.4731 (mmtt) REVERT: o 52 GLU cc_start: 0.7836 (mm-30) cc_final: 0.7486 (tt0) REVERT: q 29 GLU cc_start: 0.7828 (mt-10) cc_final: 0.7241 (mp0) REVERT: q 50 ARG cc_start: 0.9000 (ttp80) cc_final: 0.8597 (tpm170) REVERT: q 54 LYS cc_start: 0.7734 (mmmt) cc_final: 0.7147 (mmmt) REVERT: r 13 GLU cc_start: 0.7913 (tp30) cc_final: 0.7336 (pm20) REVERT: s 17 GLN cc_start: 0.6581 (mm110) cc_final: 0.6185 (mm-40) REVERT: s 21 LEU cc_start: 0.8128 (OUTLIER) cc_final: 0.7903 (tp) REVERT: s 29 GLN cc_start: 0.6082 (tt0) cc_final: 0.5824 (tt0) REVERT: t 26 GLU cc_start: 0.8557 (mm-30) cc_final: 0.7827 (tp30) REVERT: t 28 MET cc_start: 0.8203 (OUTLIER) cc_final: 0.7450 (tpp) REVERT: u 23 LEU cc_start: 0.7908 (tp) cc_final: 0.7674 (tp) REVERT: u 29 ARG cc_start: 0.7751 (ptm160) cc_final: 0.7226 (ptp-170) REVERT: v 32 TYR cc_start: 0.6242 (OUTLIER) cc_final: 0.5541 (p90) REVERT: v 44 THR cc_start: 0.6978 (m) cc_final: 0.6620 (m) REVERT: v 46 GLN cc_start: 0.5395 (tm-30) cc_final: 0.5097 (tm-30) REVERT: v 61 ARG cc_start: 0.6133 (ttm170) cc_final: 0.5814 (ttm170) REVERT: x 12 GLU cc_start: 0.7640 (tt0) cc_final: 0.7043 (tt0) REVERT: x 43 CYS cc_start: 0.4992 (m) cc_final: 0.4641 (m) REVERT: x 44 ARG cc_start: 0.6072 (OUTLIER) cc_final: 0.4979 (mtm180) REVERT: y 22 MET cc_start: 0.8005 (mmt) cc_final: 0.7777 (mmm) REVERT: y 41 ARG cc_start: 0.6637 (ttm170) cc_final: 0.5962 (mpt180) REVERT: B 470 VAL cc_start: 0.7268 (p) cc_final: 0.6908 (p) REVERT: B 530 ARG cc_start: 0.5360 (OUTLIER) cc_final: 0.5067 (mmp80) outliers start: 402 outliers final: 337 residues processed: 1650 average time/residue: 1.3883 time to fit residues: 3912.7512 Evaluate side-chains 1756 residues out of total 5495 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 366 poor density : 1390 time to evaluate : 6.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 3 residue 12 LEU Chi-restraints excluded: chain 3 residue 68 VAL Chi-restraints excluded: chain 3 residue 132 ARG Chi-restraints excluded: chain 3 residue 134 MET Chi-restraints excluded: chain F residue 28 PHE Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 58 ILE Chi-restraints excluded: chain F residue 70 PHE Chi-restraints excluded: chain F residue 86 GLU Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 106 LYS Chi-restraints excluded: chain F residue 132 LYS Chi-restraints excluded: chain F residue 142 LEU Chi-restraints excluded: chain F residue 147 LYS Chi-restraints excluded: chain F residue 154 LEU Chi-restraints excluded: chain F residue 164 VAL Chi-restraints excluded: chain F residue 172 ILE Chi-restraints excluded: chain F residue 195 ASP Chi-restraints excluded: chain F residue 198 ASP Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain G residue 3 ASN Chi-restraints excluded: chain G residue 6 HIS Chi-restraints excluded: chain G residue 10 PHE Chi-restraints excluded: chain G residue 15 THR Chi-restraints excluded: chain G residue 39 ILE Chi-restraints excluded: chain G residue 42 LEU Chi-restraints excluded: chain G residue 95 THR Chi-restraints excluded: chain G residue 170 GLN Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 186 PHE Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 201 TYR Chi-restraints excluded: chain H residue 17 VAL Chi-restraints excluded: chain H residue 19 LEU Chi-restraints excluded: chain H residue 68 TYR Chi-restraints excluded: chain H residue 120 LEU Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 137 SER Chi-restraints excluded: chain H residue 175 SER Chi-restraints excluded: chain H residue 194 LEU Chi-restraints excluded: chain I residue 6 PHE Chi-restraints excluded: chain I residue 16 THR Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 75 THR Chi-restraints excluded: chain I residue 76 ILE Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 89 ILE Chi-restraints excluded: chain I residue 91 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 111 GLU Chi-restraints excluded: chain I residue 120 THR Chi-restraints excluded: chain I residue 151 LEU Chi-restraints excluded: chain J residue 5 GLU Chi-restraints excluded: chain J residue 65 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 90 VAL Chi-restraints excluded: chain K residue 17 VAL Chi-restraints excluded: chain K residue 47 CYS Chi-restraints excluded: chain K residue 89 MET Chi-restraints excluded: chain K residue 113 GLU Chi-restraints excluded: chain K residue 122 HIS Chi-restraints excluded: chain K residue 138 LYS Chi-restraints excluded: chain L residue 4 ASP Chi-restraints excluded: chain L residue 19 VAL Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 39 LEU Chi-restraints excluded: chain L residue 59 LEU Chi-restraints excluded: chain L residue 109 ILE Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain L residue 114 THR Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 121 ASP Chi-restraints excluded: chain L residue 129 VAL Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 91 ASP Chi-restraints excluded: chain N residue 15 THR Chi-restraints excluded: chain N residue 40 LEU Chi-restraints excluded: chain O residue 57 THR Chi-restraints excluded: chain P residue 15 ARG Chi-restraints excluded: chain P residue 27 LEU Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 37 CYS Chi-restraints excluded: chain P residue 66 VAL Chi-restraints excluded: chain P residue 76 ASN Chi-restraints excluded: chain P residue 93 LEU Chi-restraints excluded: chain P residue 98 TYR Chi-restraints excluded: chain P residue 101 VAL Chi-restraints excluded: chain P residue 104 VAL Chi-restraints excluded: chain P residue 111 LYS Chi-restraints excluded: chain P residue 120 TYR Chi-restraints excluded: chain Q residue 15 VAL Chi-restraints excluded: chain Q residue 23 TYR Chi-restraints excluded: chain Q residue 53 VAL Chi-restraints excluded: chain Q residue 60 VAL Chi-restraints excluded: chain Q residue 61 GLU Chi-restraints excluded: chain Q residue 87 TYR Chi-restraints excluded: chain R residue 24 CYS Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 40 CYS Chi-restraints excluded: chain R residue 43 CYS Chi-restraints excluded: chain S residue 7 GLU Chi-restraints excluded: chain S residue 18 PHE Chi-restraints excluded: chain S residue 27 VAL Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 42 HIS Chi-restraints excluded: chain S residue 46 HIS Chi-restraints excluded: chain S residue 66 LEU Chi-restraints excluded: chain T residue 22 THR Chi-restraints excluded: chain T residue 40 ASP Chi-restraints excluded: chain T residue 45 THR Chi-restraints excluded: chain U residue 35 VAL Chi-restraints excluded: chain U residue 51 TYR Chi-restraints excluded: chain U residue 58 GLU Chi-restraints excluded: chain U residue 60 ILE Chi-restraints excluded: chain U residue 72 ARG Chi-restraints excluded: chain V residue 47 THR Chi-restraints excluded: chain V residue 50 ILE Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 79 LEU Chi-restraints excluded: chain W residue 25 LYS Chi-restraints excluded: chain W residue 36 ARG Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 70 LYS Chi-restraints excluded: chain X residue 75 ASN Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 130 ILE Chi-restraints excluded: chain a residue 24 ILE Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 34 VAL Chi-restraints excluded: chain a residue 39 LYS Chi-restraints excluded: chain a residue 45 ASN Chi-restraints excluded: chain a residue 65 ILE Chi-restraints excluded: chain a residue 87 ASN Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 154 LYS Chi-restraints excluded: chain a residue 177 LEU Chi-restraints excluded: chain a residue 205 VAL Chi-restraints excluded: chain a residue 229 VAL Chi-restraints excluded: chain a residue 242 ARG Chi-restraints excluded: chain a residue 244 ARG Chi-restraints excluded: chain a residue 259 THR Chi-restraints excluded: chain a residue 267 SER Chi-restraints excluded: chain a residue 270 ILE Chi-restraints excluded: chain b residue 5 LEU Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 66 HIS Chi-restraints excluded: chain b residue 80 GLU Chi-restraints excluded: chain b residue 81 ILE Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 105 THR Chi-restraints excluded: chain b residue 120 TRP Chi-restraints excluded: chain b residue 132 HIS Chi-restraints excluded: chain b residue 143 ASN Chi-restraints excluded: chain b residue 146 THR Chi-restraints excluded: chain b residue 151 TYR Chi-restraints excluded: chain b residue 172 VAL Chi-restraints excluded: chain b residue 176 ILE Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 20 LEU Chi-restraints excluded: chain c residue 23 ASP Chi-restraints excluded: chain c residue 50 SER Chi-restraints excluded: chain c residue 65 TRP Chi-restraints excluded: chain c residue 67 GLN Chi-restraints excluded: chain c residue 105 VAL Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 132 VAL Chi-restraints excluded: chain c residue 136 THR Chi-restraints excluded: chain c residue 168 ARG Chi-restraints excluded: chain c residue 172 TRP Chi-restraints excluded: chain c residue 173 VAL Chi-restraints excluded: chain c residue 174 VAL Chi-restraints excluded: chain c residue 184 TYR Chi-restraints excluded: chain d residue 60 LEU Chi-restraints excluded: chain d residue 64 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 83 ARG Chi-restraints excluded: chain d residue 86 MET Chi-restraints excluded: chain d residue 101 ILE Chi-restraints excluded: chain d residue 106 LEU Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 121 ASN Chi-restraints excluded: chain d residue 131 TYR Chi-restraints excluded: chain d residue 164 GLU Chi-restraints excluded: chain e residue 15 VAL Chi-restraints excluded: chain e residue 19 VAL Chi-restraints excluded: chain e residue 53 GLU Chi-restraints excluded: chain e residue 70 THR Chi-restraints excluded: chain e residue 83 TYR Chi-restraints excluded: chain e residue 103 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 122 THR Chi-restraints excluded: chain e residue 137 ASP Chi-restraints excluded: chain e residue 141 VAL Chi-restraints excluded: chain e residue 144 VAL Chi-restraints excluded: chain e residue 159 GLU Chi-restraints excluded: chain e residue 171 LEU Chi-restraints excluded: chain f residue 30 ILE Chi-restraints excluded: chain f residue 35 ARG Chi-restraints excluded: chain f residue 38 HIS Chi-restraints excluded: chain f residue 58 ASP Chi-restraints excluded: chain f residue 73 THR Chi-restraints excluded: chain g residue 24 VAL Chi-restraints excluded: chain g residue 40 VAL Chi-restraints excluded: chain g residue 57 VAL Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 77 ILE Chi-restraints excluded: chain g residue 88 ASN Chi-restraints excluded: chain g residue 96 THR Chi-restraints excluded: chain g residue 111 PHE Chi-restraints excluded: chain h residue 32 THR Chi-restraints excluded: chain h residue 55 ARG Chi-restraints excluded: chain h residue 62 LEU Chi-restraints excluded: chain h residue 128 HIS Chi-restraints excluded: chain h residue 135 LEU Chi-restraints excluded: chain h residue 146 VAL Chi-restraints excluded: chain i residue 8 LYS Chi-restraints excluded: chain i residue 27 VAL Chi-restraints excluded: chain i residue 32 TYR Chi-restraints excluded: chain i residue 38 GLU Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 64 ILE Chi-restraints excluded: chain i residue 83 MET Chi-restraints excluded: chain i residue 131 ILE Chi-restraints excluded: chain j residue 2 ARG Chi-restraints excluded: chain j residue 3 HIS Chi-restraints excluded: chain j residue 15 SER Chi-restraints excluded: chain j residue 48 VAL Chi-restraints excluded: chain j residue 54 LEU Chi-restraints excluded: chain j residue 56 LYS Chi-restraints excluded: chain j residue 69 ASP Chi-restraints excluded: chain j residue 79 LEU Chi-restraints excluded: chain j residue 107 ASP Chi-restraints excluded: chain k residue 4 LEU Chi-restraints excluded: chain k residue 12 PHE Chi-restraints excluded: chain k residue 17 ARG Chi-restraints excluded: chain k residue 32 LEU Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 65 VAL Chi-restraints excluded: chain l residue 23 ARG Chi-restraints excluded: chain l residue 36 GLU Chi-restraints excluded: chain l residue 50 ILE Chi-restraints excluded: chain l residue 52 ILE Chi-restraints excluded: chain l residue 53 ARG Chi-restraints excluded: chain l residue 76 PHE Chi-restraints excluded: chain l residue 82 LEU Chi-restraints excluded: chain l residue 99 LEU Chi-restraints excluded: chain l residue 104 ASN Chi-restraints excluded: chain l residue 105 LEU Chi-restraints excluded: chain l residue 107 ASP Chi-restraints excluded: chain l residue 114 LEU Chi-restraints excluded: chain l residue 117 ASP Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 28 ARG Chi-restraints excluded: chain m residue 111 GLU Chi-restraints excluded: chain n residue 18 LEU Chi-restraints excluded: chain n residue 22 VAL Chi-restraints excluded: chain n residue 28 GLU Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 61 VAL Chi-restraints excluded: chain n residue 64 HIS Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain o residue 13 SER Chi-restraints excluded: chain o residue 36 LEU Chi-restraints excluded: chain o residue 45 TYR Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 63 ASP Chi-restraints excluded: chain o residue 96 ILE Chi-restraints excluded: chain o residue 103 ILE Chi-restraints excluded: chain o residue 106 ILE Chi-restraints excluded: chain p residue 9 LEU Chi-restraints excluded: chain p residue 49 VAL Chi-restraints excluded: chain p residue 56 THR Chi-restraints excluded: chain p residue 75 ASP Chi-restraints excluded: chain q residue 23 ARG Chi-restraints excluded: chain q residue 42 VAL Chi-restraints excluded: chain q residue 68 HIS Chi-restraints excluded: chain r residue 16 SER Chi-restraints excluded: chain r residue 45 ASP Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 75 ASN Chi-restraints excluded: chain r residue 76 LEU Chi-restraints excluded: chain r residue 100 VAL Chi-restraints excluded: chain r residue 133 ILE Chi-restraints excluded: chain r residue 157 LEU Chi-restraints excluded: chain r residue 171 ILE Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 21 LEU Chi-restraints excluded: chain s residue 24 LYS Chi-restraints excluded: chain s residue 31 VAL Chi-restraints excluded: chain s residue 37 LEU Chi-restraints excluded: chain s residue 67 VAL Chi-restraints excluded: chain t residue 14 VAL Chi-restraints excluded: chain t residue 28 MET Chi-restraints excluded: chain t residue 47 ASP Chi-restraints excluded: chain t residue 56 LEU Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain u residue 9 VAL Chi-restraints excluded: chain u residue 36 VAL Chi-restraints excluded: chain u residue 48 GLU Chi-restraints excluded: chain u residue 50 VAL Chi-restraints excluded: chain v residue 14 ILE Chi-restraints excluded: chain v residue 22 ILE Chi-restraints excluded: chain v residue 27 THR Chi-restraints excluded: chain v residue 30 GLU Chi-restraints excluded: chain v residue 31 ILE Chi-restraints excluded: chain v residue 32 TYR Chi-restraints excluded: chain v residue 42 PHE Chi-restraints excluded: chain v residue 52 THR Chi-restraints excluded: chain v residue 57 GLU Chi-restraints excluded: chain w residue 4 HIS Chi-restraints excluded: chain w residue 9 LYS Chi-restraints excluded: chain w residue 12 SER Chi-restraints excluded: chain w residue 31 VAL Chi-restraints excluded: chain w residue 44 THR Chi-restraints excluded: chain w residue 45 VAL Chi-restraints excluded: chain w residue 57 VAL Chi-restraints excluded: chain x residue 10 LEU Chi-restraints excluded: chain x residue 29 ASN Chi-restraints excluded: chain x residue 30 THR Chi-restraints excluded: chain x residue 35 GLU Chi-restraints excluded: chain x residue 44 ARG Chi-restraints excluded: chain x residue 52 VAL Chi-restraints excluded: chain y residue 30 VAL Chi-restraints excluded: chain y residue 42 LEU Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain z residue 22 VAL Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 49 VAL Chi-restraints excluded: chain z residue 60 LEU Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 37 SER Chi-restraints excluded: chain B residue 86 HIS Chi-restraints excluded: chain B residue 103 VAL Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 136 ASN Chi-restraints excluded: chain B residue 137 LYS Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 189 LYS Chi-restraints excluded: chain B residue 215 LEU Chi-restraints excluded: chain B residue 222 VAL Chi-restraints excluded: chain B residue 269 ARG Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 305 LEU Chi-restraints excluded: chain B residue 322 LYS Chi-restraints excluded: chain B residue 330 LEU Chi-restraints excluded: chain B residue 346 CYS Chi-restraints excluded: chain B residue 348 PHE Chi-restraints excluded: chain B residue 361 LEU Chi-restraints excluded: chain B residue 376 VAL Chi-restraints excluded: chain B residue 431 LYS Chi-restraints excluded: chain B residue 506 PHE Chi-restraints excluded: chain B residue 509 HIS Chi-restraints excluded: chain B residue 524 LEU Chi-restraints excluded: chain B residue 530 ARG Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 568 THR Chi-restraints excluded: chain B residue 589 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1105 random chunks: chunk 696 optimal weight: 6.9990 chunk 933 optimal weight: 4.9990 chunk 268 optimal weight: 10.0000 chunk 808 optimal weight: 6.9990 chunk 129 optimal weight: 10.0000 chunk 243 optimal weight: 8.9990 chunk 878 optimal weight: 7.9990 chunk 367 optimal weight: 9.9990 chunk 901 optimal weight: 0.8980 chunk 111 optimal weight: 10.0000 chunk 161 optimal weight: 10.0000 overall best weight: 5.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 16 HIS X 42 GLN ** Z 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 160 ASN l 58 ASN ** o 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 58 HIS ** r 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3961 r_free = 0.3961 target = 0.140606 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3574 r_free = 0.3574 target = 0.114726 restraints weight = 367980.524| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.117437 restraints weight = 148501.665| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3628 r_free = 0.3628 target = 0.118289 restraints weight = 86782.148| |-----------------------------------------------------------------------------| r_work (final): 0.3623 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7836 moved from start: 0.5167 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.206 165987 Z= 0.343 Angle : 0.880 59.198 247561 Z= 0.442 Chirality : 0.045 2.335 31276 Planarity : 0.007 0.243 13958 Dihedral : 25.910 179.544 81866 Min Nonbonded Distance : 1.774 Molprobity Statistics. All-atom Clashscore : 25.39 Ramachandran Plot: Outliers : 2.34 % Allowed : 18.59 % Favored : 79.07 % Rotamer: Outliers : 7.44 % Allowed : 28.00 % Favored : 64.56 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.46 % Twisted General : 0.24 % 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: -3.66 (0.10), residues: 6536 helix: -0.64 (0.11), residues: 1913 sheet: -2.41 (0.16), residues: 927 loop : -3.61 (0.09), residues: 3696 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.003 TRP R 61 HIS 0.396 0.004 HIS q 68 PHE 0.048 0.003 PHE r 48 TYR 0.054 0.003 TYR f 4 ARG 0.045 0.001 ARG a 52 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 54516.24 seconds wall clock time: 947 minutes 40.80 seconds (56860.80 seconds total)