Starting phenix.real_space_refine on Sun Mar 24 11:52:02 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzf_4126/03_2024/5lzf_4126_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzf_4126/03_2024/5lzf_4126.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzf_4126/03_2024/5lzf_4126_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzf_4126/03_2024/5lzf_4126_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzf_4126/03_2024/5lzf_4126_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzf_4126/03_2024/5lzf_4126.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzf_4126/03_2024/5lzf_4126.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzf_4126/03_2024/5lzf_4126_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lzf_4126/03_2024/5lzf_4126_updated.pdb" } resolution = 4.6 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= 0.020 sd= 0.199 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: 6 Type Number sf(0) Gaussians Zn 2 6.06 5 P 4779 5.49 5 S 151 5.16 5 C 74204 2.51 5 N 27541 2.21 5 O 41328 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 107": "NH1" <-> "NH2" Residue "b ARG 224": "NH1" <-> "NH2" Residue "c ARG 125": "NH1" <-> "NH2" Residue "c ARG 135": "NH1" <-> "NH2" Residue "f TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 123": "NH1" <-> "NH2" Residue "l ARG 55": "NH1" <-> "NH2" Residue "p TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 28": "NH1" <-> "NH2" Residue "p PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 80": "NH1" <-> "NH2" Residue "D ARG 13": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 59": "NH1" <-> "NH2" Residue "D ARG 77": "NH1" <-> "NH2" Residue "D ARG 83": "NH1" <-> "NH2" Residue "D ARG 169": "NH1" <-> "NH2" Residue "D ARG 184": "NH1" <-> "NH2" Residue "E ARG 21": "NH1" <-> "NH2" Residue "E ARG 44": "NH1" <-> "NH2" Residue "E ARG 49": "NH1" <-> "NH2" Residue "E ARG 61": "NH1" <-> "NH2" Residue "E ARG 88": "NH1" <-> "NH2" Residue "E ARG 102": "NH1" <-> "NH2" Residue "E ARG 162": "NH1" <-> "NH2" Residue "E ARG 170": "NH1" <-> "NH2" Residue "F ARG 70": "NH1" <-> "NH2" Residue "F ARG 79": "NH1" <-> "NH2" Residue "F ARG 91": "NH1" <-> "NH2" Residue "F ARG 101": "NH1" <-> "NH2" Residue "F ARG 109": "NH1" <-> "NH2" Residue "F ARG 111": "NH1" <-> "NH2" Residue "F ARG 114": "NH1" <-> "NH2" Residue "F ARG 132": "NH1" <-> "NH2" Residue "J ARG 13": "NH1" <-> "NH2" Residue "J ARG 37": "NH1" <-> "NH2" Residue "J ARG 96": "NH1" <-> "NH2" Residue "J ARG 120": "NH1" <-> "NH2" Residue "L ARG 21": "NH1" <-> "NH2" Residue "L ARG 33": "NH1" <-> "NH2" Residue "L ARG 41": "NH1" <-> "NH2" Residue "L ARG 47": "NH1" <-> "NH2" Residue "L TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 60": "NH1" <-> "NH2" Residue "L ARG 78": "NH1" <-> "NH2" Residue "L ARG 126": "NH1" <-> "NH2" Residue "M ARG 10": "NH1" <-> "NH2" Residue "M ARG 18": "NH1" <-> "NH2" Residue "M ARG 40": "NH1" <-> "NH2" Residue "M ARG 44": "NH1" <-> "NH2" Residue "M ARG 50": "NH1" <-> "NH2" Residue "M ARG 55": "NH1" <-> "NH2" Residue "M ARG 59": "NH1" <-> "NH2" Residue "M ARG 114": "NH1" <-> "NH2" Residue "N ARG 8": "NH1" <-> "NH2" Residue "N ARG 12": "NH1" <-> "NH2" Residue "N ARG 17": "NH1" <-> "NH2" Residue "N ARG 22": "NH1" <-> "NH2" Residue "N ARG 46": "NH1" <-> "NH2" Residue "N ARG 63": "NH1" <-> "NH2" Residue "N ARG 64": "NH1" <-> "NH2" Residue "N ARG 69": "NH1" <-> "NH2" Residue "N ARG 71": "NH1" <-> "NH2" Residue "N ARG 96": "NH1" <-> "NH2" Residue "N ARG 118": "NH1" <-> "NH2" Residue "O ARG 10": "NH1" <-> "NH2" Residue "O ARG 16": "NH1" <-> "NH2" Residue "O ARG 25": "NH1" <-> "NH2" Residue "O ARG 81": "NH1" <-> "NH2" Residue "O ARG 94": "NH1" <-> "NH2" Residue "O ARG 102": "NH1" <-> "NH2" Residue "O ARG 111": "NH1" <-> "NH2" Residue "P ARG 20": "NH1" <-> "NH2" Residue "P ARG 38": "NH1" <-> "NH2" Residue "P ARG 61": "NH1" <-> "NH2" Residue "P ARG 88": "NH1" <-> "NH2" Residue "P TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 100": "NH1" <-> "NH2" Residue "P ARG 108": "NH1" <-> "NH2" Residue "Q ARG 2": "NH1" <-> "NH2" Residue "Q ARG 5": "NH1" <-> "NH2" Residue "Q ARG 12": "NH1" <-> "NH2" Residue "Q ARG 32": "NH1" <-> "NH2" Residue "Q ARG 47": "NH1" <-> "NH2" Residue "Q ARG 69": "NH1" <-> "NH2" Residue "R ARG 21": "NH1" <-> "NH2" Residue "R ARG 68": "NH1" <-> "NH2" Residue "R ARG 78": "NH1" <-> "NH2" Residue "R ARG 79": "NH1" <-> "NH2" Residue "R ARG 84": "NH1" <-> "NH2" Residue "S ARG 84": "NH1" <-> "NH2" Residue "S ARG 88": "NH1" <-> "NH2" Residue "S ARG 95": "NH1" <-> "NH2" Residue "S ARG 110": "NH1" <-> "NH2" Residue "T ARG 73": "NH1" <-> "NH2" Residue "U ARG 5": "NH1" <-> "NH2" Residue "U ARG 6": "NH1" <-> "NH2" Residue "U ARG 81": "NH1" <-> "NH2" Residue "U ARG 85": "NH1" <-> "NH2" Residue "U ARG 93": "NH1" <-> "NH2" Residue "U PHE 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 29": "NH1" <-> "NH2" Residue "Y ARG 47": "NH1" <-> "NH2" Residue "Y ARG 52": "NH1" <-> "NH2" Residue "Z ARG 10": "NH1" <-> "NH2" Residue "Z ARG 29": "NH1" <-> "NH2" Residue "Z ARG 44": "NH1" <-> "NH2" Residue "0 ARG 9": "NH1" <-> "NH2" Residue "0 ARG 15": "NH1" <-> "NH2" Residue "0 ARG 39": "NH1" <-> "NH2" Residue "0 ARG 51": "NH1" <-> "NH2" Residue "1 ARG 43": "NH1" <-> "NH2" Residue "2 ARG 3": "NH1" <-> "NH2" Residue "2 ARG 12": "NH1" <-> "NH2" Residue "2 ARG 14": "NH1" <-> "NH2" Residue "2 ARG 19": "NH1" <-> "NH2" Residue "2 ARG 21": "NH1" <-> "NH2" Residue "2 ARG 33": "NH1" <-> "NH2" Residue "2 ARG 41": "NH1" <-> "NH2" Residue "3 ARG 12": "NH1" <-> "NH2" Residue "3 ARG 29": "NH1" <-> "NH2" Residue "3 ARG 39": "NH1" <-> "NH2" Residue "3 ARG 41": "NH1" <-> "NH2" Residue "4 ARG 12": "NH1" <-> "NH2" Residue "4 ARG 24": "NH1" <-> "NH2" Residue "6 ASP 31": "OD1" <-> "OD2" Residue "6 ARG 49": "NH1" <-> "NH2" Time to flip residues: 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 148005 Number of models: 1 Model: "" Number of chains: 58 Chain: "a" Number of atoms: 33029 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33029 Classifications: {'RNA': 1539} Modifications used: {'p5*END': 1, 'rna2p': 2, 'rna2p_pur': 106, 'rna2p_pyr': 76, 'rna3p': 9, 'rna3p_pur': 762, 'rna3p_pyr': 584} Link IDs: {'rna2p': 183, 'rna3p': 1355} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 7 Chain: "b" Number of atoms: 1705 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1705 Classifications: {'peptide': 218} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 210} Chain: "c" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1625 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 198} Chain: "d" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "e" Number of atoms: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1157 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "f" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 818 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "g" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1182 Classifications: {'peptide': 151} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "h" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "i" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "j" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "k" Number of atoms: 870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 870 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "l" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "m" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 884 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "n" Number of atoms: 794 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 794 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 4, 'TRANS': 95} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "o" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "p" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "q" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 649 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "r" Number of atoms: 505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 505 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 2, 'TRANS': 62} Unresolved non-hydrogen bonds: 33 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 28 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 1, 'ARG:plan': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "s" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 687 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 5, 'TRANS': 80} Chain: "t" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "u" Number of atoms: 496 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 496 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 2, 'TRANS': 62} Unresolved non-hydrogen bonds: 50 Unresolved non-hydrogen angles: 60 Unresolved non-hydrogen dihedrals: 42 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 4, 'ASN:plan1': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 32 Chain: "v" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1643 Classifications: {'RNA': 77} Modifications used: {'rna2p': 1, 'rna2p_pur': 5, 'rna2p_pyr': 6, 'rna3p': 3, 'rna3p_pur': 34, 'rna3p_pyr': 28} Link IDs: {'rna2p': 12, 'rna3p': 64} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 2 Chain: "x" Number of atoms: 1025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 48, 1025 Classifications: {'RNA': 48} Modifications used: {'p5*END': 1, 'rna2p_pur': 7, 'rna2p_pyr': 5, 'rna3p_pur': 18, 'rna3p_pyr': 18} Link IDs: {'rna2p': 11, 'rna3p': 36} Chain: "y" Number of atoms: 2031 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 2031 Classifications: {'RNA': 95} Modifications used: {'p5*END': 1, 'rna2p': 1, 'rna2p_pur': 7, 'rna2p_pyr': 8, 'rna3p': 3, 'rna3p_pur': 38, 'rna3p_pyr': 38} Link IDs: {'rna2p': 15, 'rna3p': 79} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 2 Chain: "A" Number of atoms: 62275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2900, 62275 Classifications: {'RNA': 2900} Modifications used: {'p5*END': 1, 'rna2p': 7, 'rna2p_pur': 233, 'rna2p_pyr': 116, 'rna3p': 17, 'rna3p_pur': 1433, 'rna3p_pyr': 1094} Link IDs: {'rna2p': 356, 'rna3p': 2543} Chain breaks: 1 Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 10 Chain: "B" Number of atoms: 2570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 2570 Classifications: {'RNA': 120} Modifications used: {'p5*END': 1, 'rna2p_pur': 7, 'rna2p_pyr': 4, 'rna3p_pur': 57, 'rna3p_pyr': 52} Link IDs: {'rna2p': 11, 'rna3p': 108} Chain: "C" Number of atoms: 2083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2083 Classifications: {'peptide': 271} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "D" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "E" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "F" Number of atoms: 1411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1411 Classifications: {'peptide': 177} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "G" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "I" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "H" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "J" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "K" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 939 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "L" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "M" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "N" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 961 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "O" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "P" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "Q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "R" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "S" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "T" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 739 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "U" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 780 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "V" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "W" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "X" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "Y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "Z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "0" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "1" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 410 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "2" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "3" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "4" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "6" Number of atoms: 523 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 523 Classifications: {'peptide': 66} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 63} Chain: "4" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "6" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM A10HK SG CYS 4 14 184.125 94.766 127.946 1.00211.13 S ATOM A10QI SG CYS 6 16 120.377 99.589 220.344 1.00322.99 S ATOM A10US SG CYS 6 37 123.523 99.497 218.793 1.00298.22 S ATOM A10VD SG CYS 6 40 122.262 95.807 217.411 1.00335.00 S Time building chain proxies: 55.54, per 1000 atoms: 0.38 Number of scatterers: 148005 At special positions: 0 Unit cell: (243.6, 263.32, 242.44, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 2 29.99 S 151 16.00 P 4779 15.00 O 41328 8.00 N 27541 7.00 C 74204 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS 4 11 " - pdb=" SG CYS 4 27 " distance=2.06 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 70.35 Conformation dependent library (CDL) restraints added in 6.8 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN 4 101 " pdb="ZN ZN 4 101 " - pdb=" ND1 HIS 4 33 " pdb="ZN ZN 4 101 " - pdb=" SG CYS 4 14 " pdb=" ZN 6 100 " pdb="ZN ZN 6 100 " - pdb=" SG CYS 6 16 " pdb="ZN ZN 6 100 " - pdb=" SG CYS 6 40 " pdb="ZN ZN 6 100 " - pdb=" SG CYS 6 37 " 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10696 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: 175 helices and 67 sheets defined 38.0% alpha, 17.6% beta 1590 base pairs and 2358 stacking pairs defined. Time for finding SS restraints: 77.75 Creating SS restraints... Processing helix chain 'b' and resid 42 through 63 Proline residue: b 47 - end of helix removed outlier: 3.550A pdb=" N ARG b 62 " --> pdb=" O LYS b 58 " (cutoff:3.500A) Processing helix chain 'b' and resid 74 through 87 removed outlier: 4.507A pdb=" N ALA b 78 " --> pdb=" O ALA b 74 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL b 79 " --> pdb=" O ALA b 75 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER b 85 " --> pdb=" O ASP b 81 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N CYS b 86 " --> pdb=" O ALA b 82 " (cutoff:3.500A) Processing helix chain 'b' and resid 102 through 122 removed outlier: 4.372A pdb=" N VAL b 106 " --> pdb=" O ASN b 102 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASP b 122 " --> pdb=" O THR b 118 " (cutoff:3.500A) Processing helix chain 'b' and resid 129 through 147 Processing helix chain 'b' and resid 168 through 179 removed outlier: 4.238A pdb=" N ILE b 172 " --> pdb=" O GLU b 168 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ASN b 177 " --> pdb=" O LYS b 173 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N LEU b 178 " --> pdb=" O GLU b 174 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N GLY b 179 " --> pdb=" O ALA b 175 " (cutoff:3.500A) Processing helix chain 'b' and resid 191 through 196 removed outlier: 4.237A pdb=" N VAL b 195 " --> pdb=" O ASP b 191 " (cutoff:3.500A) removed outlier: 5.148A pdb=" N ASP b 196 " --> pdb=" O PRO b 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 191 through 196' Processing helix chain 'b' and resid 205 through 225 removed outlier: 3.710A pdb=" N SER b 225 " --> pdb=" O ARG b 221 " (cutoff:3.500A) Processing helix chain 'c' and resid 5 through 11 removed outlier: 3.929A pdb=" N ILE c 9 " --> pdb=" O HIS c 5 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG c 10 " --> pdb=" O PRO c 6 " (cutoff:3.500A) Processing helix chain 'c' and resid 24 through 47 removed outlier: 4.532A pdb=" N ALA c 29 " --> pdb=" O THR c 25 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N ASP c 30 " --> pdb=" O LYS c 26 " (cutoff:3.500A) Processing helix chain 'c' and resid 71 through 77 Processing helix chain 'c' and resid 80 through 95 removed outlier: 3.702A pdb=" N GLU c 84 " --> pdb=" O GLY c 80 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS c 85 " --> pdb=" O GLU c 81 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILE c 93 " --> pdb=" O VAL c 89 " (cutoff:3.500A) Processing helix chain 'c' and resid 107 through 112 removed outlier: 3.890A pdb=" N ASP c 111 " --> pdb=" O LYS c 107 " (cutoff:3.500A) removed outlier: 5.484A pdb=" N ALA c 112 " --> pdb=" O PRO c 108 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 107 through 112' Processing helix chain 'c' and resid 113 through 126 removed outlier: 3.839A pdb=" N ARG c 125 " --> pdb=" O SER c 121 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG c 126 " --> pdb=" O GLN c 122 " (cutoff:3.500A) Processing helix chain 'c' and resid 128 through 144 removed outlier: 3.745A pdb=" N LYS c 134 " --> pdb=" O ARG c 130 " (cutoff:3.500A) Processing helix chain 'd' and resid 6 through 15 removed outlier: 4.001A pdb=" N LEU d 10 " --> pdb=" O PRO d 6 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLU d 14 " --> pdb=" O LEU d 10 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 65 Processing helix chain 'd' and resid 67 through 82 removed outlier: 5.327A pdb=" N LYS d 82 " --> pdb=" O ALA d 78 " (cutoff:3.500A) Processing helix chain 'd' and resid 84 through 96 removed outlier: 3.570A pdb=" N LEU d 90 " --> pdb=" O GLY d 86 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ARG d 96 " --> pdb=" O LEU d 92 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 105 Processing helix chain 'd' and resid 109 through 120 removed outlier: 3.920A pdb=" N LYS d 120 " --> pdb=" O LEU d 116 " (cutoff:3.500A) Processing helix chain 'd' and resid 145 through 150 removed outlier: 5.078A pdb=" N LYS d 150 " --> pdb=" O GLU d 146 " (cutoff:3.500A) Processing helix chain 'd' and resid 151 through 165 removed outlier: 6.052A pdb=" N LYS d 155 " --> pdb=" O GLN d 151 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LEU d 160 " --> pdb=" O ALA d 156 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N GLU d 165 " --> pdb=" O ALA d 161 " (cutoff:3.500A) Processing helix chain 'd' and resid 186 through 191 removed outlier: 4.120A pdb=" N SER d 191 " --> pdb=" O ARG d 187 " (cutoff:3.500A) Processing helix chain 'd' and resid 195 through 205 removed outlier: 4.174A pdb=" N ILE d 199 " --> pdb=" O ASN d 195 " (cutoff:3.500A) Processing helix chain 'e' and resid 54 through 70 removed outlier: 3.930A pdb=" N LYS e 65 " --> pdb=" O LYS e 61 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ARG e 68 " --> pdb=" O GLU e 64 " (cutoff:3.500A) Processing helix chain 'e' and resid 108 through 118 removed outlier: 6.004A pdb=" N ALA e 112 " --> pdb=" O GLY e 108 " (cutoff:3.500A) Processing helix chain 'e' and resid 131 through 146 removed outlier: 3.811A pdb=" N ARG e 137 " --> pdb=" O ILE e 133 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N MET e 146 " --> pdb=" O GLY e 142 " (cutoff:3.500A) Processing helix chain 'e' and resid 148 through 156 Processing helix chain 'e' and resid 159 through 165 Processing helix chain 'f' and resid 11 through 19 removed outlier: 3.906A pdb=" N SER f 15 " --> pdb=" O HIS f 11 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N GLU f 16 " --> pdb=" O PRO f 12 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N GLN f 17 " --> pdb=" O ASP f 13 " (cutoff:3.500A) Proline residue: f 19 - end of helix Processing helix chain 'f' and resid 20 through 33 Processing helix chain 'f' and resid 67 through 81 Processing helix chain 'g' and resid 19 through 30 removed outlier: 3.770A pdb=" N LEU g 29 " --> pdb=" O PHE g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 34 through 54 removed outlier: 3.526A pdb=" N GLN g 51 " --> pdb=" O GLU g 47 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ARG g 52 " --> pdb=" O THR g 48 " (cutoff:3.500A) Processing helix chain 'g' and resid 56 through 69 removed outlier: 3.813A pdb=" N ALA g 64 " --> pdb=" O ALA g 60 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ASN g 67 " --> pdb=" O VAL g 63 " (cutoff:3.500A) Processing helix chain 'g' and resid 92 through 110 removed outlier: 3.835A pdb=" N ASN g 96 " --> pdb=" O PRO g 92 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ALA g 97 " --> pdb=" O VAL g 93 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N ARG g 110 " --> pdb=" O ALA g 106 " (cutoff:3.500A) Processing helix chain 'g' and resid 114 through 129 removed outlier: 3.779A pdb=" N GLU g 128 " --> pdb=" O SER g 124 " (cutoff:3.500A) Processing helix chain 'g' and resid 131 through 148 removed outlier: 4.630A pdb=" N ALA g 146 " --> pdb=" O ARG g 142 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N ASN g 147 " --> pdb=" O MET g 143 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N LYS g 148 " --> pdb=" O ALA g 144 " (cutoff:3.500A) Processing helix chain 'h' and resid 4 through 20 Processing helix chain 'h' and resid 29 through 43 Processing helix chain 'h' and resid 111 through 119 Processing helix chain 'i' and resid 33 through 38 removed outlier: 3.872A pdb=" N PHE i 38 " --> pdb=" O LEU i 34 " (cutoff:3.500A) Processing helix chain 'i' and resid 45 through 55 Proline residue: i 50 - end of helix removed outlier: 3.828A pdb=" N LEU i 53 " --> pdb=" O GLN i 49 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N VAL i 54 " --> pdb=" O PRO i 50 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASP i 55 " --> pdb=" O LEU i 51 " (cutoff:3.500A) Processing helix chain 'i' and resid 70 through 87 removed outlier: 4.559A pdb=" N MET i 87 " --> pdb=" O THR i 83 " (cutoff:3.500A) Processing helix chain 'i' and resid 91 through 98 removed outlier: 5.123A pdb=" N GLU i 96 " --> pdb=" O SER i 92 " (cutoff:3.500A) Processing helix chain 'j' and resid 14 through 33 removed outlier: 4.367A pdb=" N GLN j 20 " --> pdb=" O ARG j 16 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ALA j 21 " --> pdb=" O LEU j 17 " (cutoff:3.500A) Processing helix chain 'j' and resid 80 through 90 removed outlier: 4.981A pdb=" N ARG j 89 " --> pdb=" O ASP j 85 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU j 90 " --> pdb=" O ALA j 86 " (cutoff:3.500A) Processing helix chain 'k' and resid 45 through 50 removed outlier: 4.048A pdb=" N GLY k 50 " --> pdb=" O ALA k 46 " (cutoff:3.500A) Processing helix chain 'k' and resid 58 through 74 removed outlier: 3.782A pdb=" N ASP k 71 " --> pdb=" O GLU k 67 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N ALA k 72 " --> pdb=" O ARG k 68 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N VAL k 73 " --> pdb=" O CYS k 69 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N LYS k 74 " --> pdb=" O ALA k 70 " (cutoff:3.500A) Processing helix chain 'k' and resid 91 through 103 removed outlier: 4.691A pdb=" N THR k 95 " --> pdb=" O GLY k 91 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ILE k 96 " --> pdb=" O ARG k 92 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG k 97 " --> pdb=" O GLU k 93 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ALA k 98 " --> pdb=" O SER k 94 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU k 99 " --> pdb=" O THR k 95 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 10 Proline residue: l 10 - end of helix Processing helix chain 'l' and resid 112 through 117 removed outlier: 5.152A pdb=" N TYR l 116 " --> pdb=" O ALA l 112 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N GLY l 117 " --> pdb=" O ARG l 113 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 112 through 117' Processing helix chain 'm' and resid 13 through 21 removed outlier: 3.775A pdb=" N SER m 20 " --> pdb=" O ILE m 16 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N ILE m 21 " --> pdb=" O ALA m 17 " (cutoff:3.500A) Processing helix chain 'm' and resid 25 through 37 Processing helix chain 'm' and resid 48 through 63 removed outlier: 3.908A pdb=" N ASP m 57 " --> pdb=" O ASP m 53 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N PHE m 62 " --> pdb=" O GLU m 58 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N VAL m 63 " --> pdb=" O VAL m 59 " (cutoff:3.500A) Processing helix chain 'm' and resid 65 through 83 Processing helix chain 'm' and resid 84 through 93 Processing helix chain 'm' and resid 105 through 110 Processing helix chain 'n' and resid 2 through 20 Processing helix chain 'n' and resid 24 through 29 Processing helix chain 'n' and resid 37 through 51 removed outlier: 4.102A pdb=" N TRP n 41 " --> pdb=" O ASP n 37 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ASN n 42 " --> pdb=" O GLU n 38 " (cutoff:3.500A) Proline residue: n 51 - end of helix Processing helix chain 'n' and resid 55 through 60 removed outlier: 4.023A pdb=" N GLN n 59 " --> pdb=" O SER n 55 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N ARG n 60 " --> pdb=" O PRO n 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 55 through 60' Processing helix chain 'n' and resid 79 through 90 Processing helix chain 'o' and resid 3 through 15 Processing helix chain 'o' and resid 23 through 43 removed outlier: 4.012A pdb=" N GLY o 40 " --> pdb=" O ASN o 36 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N HIS o 41 " --> pdb=" O HIS o 37 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 73 Processing helix chain 'o' and resid 74 through 85 Processing helix chain 'p' and resid 53 through 64 Processing helix chain 'p' and resid 68 through 81 removed outlier: 5.905A pdb=" N LYS p 80 " --> pdb=" O LYS p 76 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N ALA p 81 " --> pdb=" O GLU p 77 " (cutoff:3.500A) Processing helix chain 'r' and resid 11 through 16 removed outlier: 5.945A pdb=" N GLU r 15 " --> pdb=" O ARG r 11 " (cutoff:3.500A) Processing helix chain 'r' and resid 24 through 33 removed outlier: 5.102A pdb=" N ASN r 30 " --> pdb=" O ALA r 26 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N TYR r 31 " --> pdb=" O THR r 27 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ILE r 32 " --> pdb=" O LEU r 28 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N THR r 33 " --> pdb=" O LYS r 29 " (cutoff:3.500A) Processing helix chain 'r' and resid 40 through 45 removed outlier: 3.743A pdb=" N THR r 44 " --> pdb=" O PRO r 40 " (cutoff:3.500A) Processing helix chain 'r' and resid 47 through 65 Processing helix chain 's' and resid 11 through 25 removed outlier: 3.549A pdb=" N SER s 24 " --> pdb=" O LYS s 20 " (cutoff:3.500A) Processing helix chain 's' and resid 69 through 75 removed outlier: 4.726A pdb=" N PHE s 73 " --> pdb=" O LYS s 69 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ALA s 74 " --> pdb=" O LEU s 70 " (cutoff:3.500A) Proline residue: s 75 - end of helix No H-bonds generated for 'chain 's' and resid 69 through 75' Processing helix chain 't' and resid 6 through 41 removed outlier: 4.831A pdb=" N ALA t 10 " --> pdb=" O ALA t 6 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LYS t 15 " --> pdb=" O ILE t 11 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ARG t 28 " --> pdb=" O ARG t 24 " (cutoff:3.500A) Processing helix chain 't' and resid 44 through 62 Proline residue: t 55 - end of helix Processing helix chain 't' and resid 67 through 86 Processing helix chain 'u' and resid 16 through 23 removed outlier: 4.116A pdb=" N ARG u 20 " --> pdb=" O ARG u 16 " (cutoff:3.500A) Processing helix chain 'u' and resid 24 through 34 removed outlier: 4.225A pdb=" N LEU u 28 " --> pdb=" O LYS u 24 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ARG u 33 " --> pdb=" O ALA u 29 " (cutoff:3.500A) removed outlier: 5.287A pdb=" N ARG u 34 " --> pdb=" O GLU u 30 " (cutoff:3.500A) Processing helix chain 'u' and resid 38 through 61 removed outlier: 4.068A pdb=" N THR u 42 " --> pdb=" O GLU u 38 " (cutoff:3.500A) Processing helix chain 'C' and resid 10 through 16 removed outlier: 7.123A pdb=" N HIS C 14 " --> pdb=" O PRO C 10 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N VAL C 15 " --> pdb=" O GLY C 11 " (cutoff:3.500A) removed outlier: 5.963A pdb=" N VAL C 16 " --> pdb=" O ARG C 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 10 through 16' Processing helix chain 'C' and resid 130 through 135 removed outlier: 3.842A pdb=" N ILE C 134 " --> pdb=" O PRO C 130 " (cutoff:3.500A) Proline residue: C 135 - end of helix No H-bonds generated for 'chain 'C' and resid 130 through 135' Processing helix chain 'C' and resid 206 through 214 removed outlier: 4.814A pdb=" N ALA C 210 " --> pdb=" O LYS C 206 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ARG C 211 " --> pdb=" O ALA C 207 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N TRP C 212 " --> pdb=" O GLY C 208 " (cutoff:3.500A) Processing helix chain 'C' and resid 220 through 225 removed outlier: 3.582A pdb=" N MET C 224 " --> pdb=" O ARG C 220 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N ASN C 225 " --> pdb=" O GLY C 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 220 through 225' Processing helix chain 'C' and resid 259 through 267 removed outlier: 6.382A pdb=" N ASP C 263 " --> pdb=" O ASN C 259 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LYS C 264 " --> pdb=" O LYS C 260 " (cutoff:3.500A) removed outlier: 5.757A pdb=" N PHE C 265 " --> pdb=" O ARG C 261 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ILE C 266 " --> pdb=" O THR C 262 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N VAL C 267 " --> pdb=" O ASP C 263 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 259 through 267' Processing helix chain 'D' and resid 56 through 61 removed outlier: 5.998A pdb=" N THR D 61 " --> pdb=" O ALA D 57 " (cutoff:3.500A) Processing helix chain 'D' and resid 62 through 72 Processing helix chain 'D' and resid 98 through 105 removed outlier: 4.049A pdb=" N ALA D 102 " --> pdb=" O VAL D 98 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N ASP D 103 " --> pdb=" O GLU D 99 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N VAL D 104 " --> pdb=" O LEU D 100 " (cutoff:3.500A) removed outlier: 5.125A pdb=" N LYS D 105 " --> pdb=" O PHE D 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 98 through 105' Processing helix chain 'D' and resid 120 through 125 Processing helix chain 'E' and resid 24 through 40 removed outlier: 4.195A pdb=" N VAL E 28 " --> pdb=" O ASN E 24 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ARG E 40 " --> pdb=" O ALA E 36 " (cutoff:3.500A) Processing helix chain 'E' and resid 97 through 116 Processing helix chain 'E' and resid 130 through 142 removed outlier: 4.133A pdb=" N LEU E 134 " --> pdb=" O LYS E 130 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 165 removed outlier: 3.818A pdb=" N ALA E 160 " --> pdb=" O ASN E 156 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ASN E 163 " --> pdb=" O LEU E 159 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N LEU E 164 " --> pdb=" O ALA E 160 " (cutoff:3.500A) removed outlier: 5.651A pdb=" N HIS E 165 " --> pdb=" O ALA E 161 " (cutoff:3.500A) Processing helix chain 'E' and resid 176 through 184 removed outlier: 3.610A pdb=" N LEU E 180 " --> pdb=" O ASP E 176 " (cutoff:3.500A) removed outlier: 5.925A pdb=" N ASP E 184 " --> pdb=" O LEU E 180 " (cutoff:3.500A) Processing helix chain 'E' and resid 189 through 201 removed outlier: 3.591A pdb=" N LYS E 194 " --> pdb=" O ALA E 190 " (cutoff:3.500A) Processing helix chain 'F' and resid 1 through 19 removed outlier: 4.648A pdb=" N ASP F 5 " --> pdb=" O ALA F 1 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N TYR F 6 " --> pdb=" O LYS F 2 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N VAL F 11 " --> pdb=" O TYR F 7 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N VAL F 12 " --> pdb=" O LYS F 8 " (cutoff:3.500A) Processing helix chain 'F' and resid 41 through 46 removed outlier: 3.797A pdb=" N LYS F 46 " --> pdb=" O ALA F 42 " (cutoff:3.500A) Processing helix chain 'F' and resid 47 through 60 removed outlier: 4.371A pdb=" N ASN F 51 " --> pdb=" O LYS F 47 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA F 52 " --> pdb=" O LEU F 48 " (cutoff:3.500A) Processing helix chain 'F' and resid 92 through 110 removed outlier: 3.953A pdb=" N TRP F 96 " --> pdb=" O GLY F 92 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ILE F 105 " --> pdb=" O ARG F 101 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N VAL F 107 " --> pdb=" O ILE F 103 " (cutoff:3.500A) Proline residue: F 108 - end of helix Processing helix chain 'F' and resid 161 through 173 removed outlier: 3.761A pdb=" N LEU F 168 " --> pdb=" O GLU F 164 " (cutoff:3.500A) Processing helix chain 'F' and resid 133 through 138 removed outlier: 3.565A pdb=" N ILE F 136 " --> pdb=" O GLU F 133 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N PHE F 137 " --> pdb=" O GLN F 134 " (cutoff:3.500A) Proline residue: F 138 - end of helix No H-bonds generated for 'chain 'F' and resid 133 through 138' Processing helix chain 'G' and resid 1 through 6 removed outlier: 4.136A pdb=" N ALA G 6 " --> pdb=" O ARG G 2 " (cutoff:3.500A) Processing helix chain 'G' and resid 59 through 80 Processing helix chain 'G' and resid 136 through 152 removed outlier: 4.199A pdb=" N ARG G 151 " --> pdb=" O LEU G 147 " (cutoff:3.500A) Processing helix chain 'I' and resid 23 through 29 removed outlier: 4.251A pdb=" N LEU I 27 " --> pdb=" O VAL I 23 " (cutoff:3.500A) Processing helix chain 'I' and resid 33 through 43 removed outlier: 4.404A pdb=" N PHE I 37 " --> pdb=" O ASN I 33 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N CYS I 38 " --> pdb=" O ILE I 34 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ALA I 40 " --> pdb=" O GLU I 36 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N PHE I 41 " --> pdb=" O PHE I 37 " (cutoff:3.500A) Processing helix chain 'I' and resid 44 through 49 removed outlier: 3.779A pdb=" N ILE I 48 " --> pdb=" O LYS I 44 " (cutoff:3.500A) Processing helix chain 'I' and resid 74 through 82 removed outlier: 4.125A pdb=" N LEU I 78 " --> pdb=" O PRO I 74 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LYS I 80 " --> pdb=" O ALA I 76 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N LYS I 81 " --> pdb=" O VAL I 77 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 114 removed outlier: 3.693A pdb=" N GLU I 107 " --> pdb=" O ALA I 103 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N GLN I 110 " --> pdb=" O GLN I 106 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N THR I 111 " --> pdb=" O GLU I 107 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LYS I 112 " --> pdb=" O ILE I 108 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ALA I 114 " --> pdb=" O GLN I 110 " (cutoff:3.500A) Processing helix chain 'I' and resid 120 through 136 removed outlier: 3.577A pdb=" N MET I 124 " --> pdb=" O ASP I 120 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLY I 136 " --> pdb=" O ALA I 132 " (cutoff:3.500A) Processing helix chain 'H' and resid 22 through 29 Processing helix chain 'H' and resid 40 through 50 removed outlier: 4.970A pdb=" N ILE H 44 " --> pdb=" O THR H 40 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLU H 45 " --> pdb=" O LYS H 41 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ALA H 49 " --> pdb=" O GLU H 45 " (cutoff:3.500A) Processing helix chain 'H' and resid 54 through 73 removed outlier: 5.128A pdb=" N ASN H 73 " --> pdb=" O ALA H 69 " (cutoff:3.500A) Processing helix chain 'H' and resid 95 through 107 removed outlier: 3.740A pdb=" N ALA H 106 " --> pdb=" O ALA H 102 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLY H 107 " --> pdb=" O VAL H 103 " (cutoff:3.500A) Processing helix chain 'J' and resid 7 through 12 removed outlier: 5.682A pdb=" N LYS J 12 " --> pdb=" O PRO J 8 " (cutoff:3.500A) Processing helix chain 'J' and resid 24 through 38 removed outlier: 3.927A pdb=" N GLY J 38 " --> pdb=" O ARG J 34 " (cutoff:3.500A) Processing helix chain 'J' and resid 67 through 72 Processing helix chain 'J' and resid 88 through 96 Processing helix chain 'J' and resid 97 through 110 removed outlier: 4.029A pdb=" N ILE J 101 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N MET J 108 " --> pdb=" O ALA J 104 " (cutoff:3.500A) Proline residue: J 110 - end of helix Processing helix chain 'J' and resid 112 through 122 removed outlier: 3.689A pdb=" N LYS J 121 " --> pdb=" O ALA J 117 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N LEU J 122 " --> pdb=" O MET J 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 130 through 135 removed outlier: 4.144A pdb=" N ALA J 133 " --> pdb=" O HIS J 130 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N ALA J 134 " --> pdb=" O ASN J 131 " (cutoff:3.500A) Processing helix chain 'K' and resid 109 through 119 removed outlier: 5.502A pdb=" N MET K 113 " --> pdb=" O SER K 109 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N LYS K 114 " --> pdb=" O GLU K 110 " (cutoff:3.500A) removed outlier: 5.293A pdb=" N ILE K 115 " --> pdb=" O LYS K 111 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU K 118 " --> pdb=" O LYS K 114 " (cutoff:3.500A) Processing helix chain 'L' and resid 37 through 42 removed outlier: 3.662A pdb=" N ARG L 41 " --> pdb=" O GLY L 37 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N SER L 42 " --> pdb=" O GLN L 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 37 through 42' Processing helix chain 'L' and resid 56 through 62 Proline residue: L 62 - end of helix Processing helix chain 'L' and resid 68 through 75 removed outlier: 4.054A pdb=" N ALA L 72 " --> pdb=" O SER L 68 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ILE L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N ALA L 75 " --> pdb=" O ALA L 71 " (cutoff:3.500A) Processing helix chain 'L' and resid 78 through 85 removed outlier: 3.602A pdb=" N ALA L 83 " --> pdb=" O LEU L 79 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N LYS L 84 " --> pdb=" O SER L 80 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL L 85 " --> pdb=" O ASP L 81 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 99 removed outlier: 4.755A pdb=" N LEU L 95 " --> pdb=" O ASP L 91 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N LYS L 96 " --> pdb=" O LEU L 92 " (cutoff:3.500A) removed outlier: 5.734A pdb=" N ALA L 97 " --> pdb=" O ASN L 93 " (cutoff:3.500A) Processing helix chain 'L' and resid 128 through 139 Processing helix chain 'M' and resid 42 through 58 removed outlier: 4.130A pdb=" N ALA M 56 " --> pdb=" O ALA M 52 " (cutoff:3.500A) Processing helix chain 'M' and resid 109 through 125 removed outlier: 3.946A pdb=" N ALA M 122 " --> pdb=" O LYS M 118 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS M 123 " --> pdb=" O LEU M 119 " (cutoff:3.500A) Proline residue: M 125 - end of helix Processing helix chain 'N' and resid 13 through 32 Processing helix chain 'N' and resid 38 through 57 removed outlier: 4.028A pdb=" N ARG N 46 " --> pdb=" O LYS N 42 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL N 47 " --> pdb=" O GLU N 43 " (cutoff:3.500A) Proline residue: N 50 - end of helix removed outlier: 4.465A pdb=" N THR N 57 " --> pdb=" O THR N 53 " (cutoff:3.500A) Processing helix chain 'N' and resid 59 through 71 removed outlier: 4.631A pdb=" N THR N 70 " --> pdb=" O ALA N 66 " (cutoff:3.500A) Processing helix chain 'N' and resid 72 through 81 removed outlier: 4.390A pdb=" N PHE N 80 " --> pdb=" O VAL N 76 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ASN N 81 " --> pdb=" O ALA N 77 " (cutoff:3.500A) Processing helix chain 'N' and resid 82 through 89 removed outlier: 3.630A pdb=" N ARG N 86 " --> pdb=" O GLU N 82 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N SER N 89 " --> pdb=" O PRO N 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 2 through 22 removed outlier: 4.228A pdb=" N ARG O 13 " --> pdb=" O ARG O 9 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N ALA O 14 " --> pdb=" O ARG O 10 " (cutoff:3.500A) Processing helix chain 'O' and resid 55 through 63 removed outlier: 5.383A pdb=" N GLN O 61 " --> pdb=" O ALA O 57 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU O 62 " --> pdb=" O ILE O 58 " (cutoff:3.500A) removed outlier: 4.997A pdb=" N LYS O 63 " --> pdb=" O ALA O 59 " (cutoff:3.500A) Processing helix chain 'O' and resid 67 through 86 removed outlier: 3.911A pdb=" N ALA O 79 " --> pdb=" O GLY O 75 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N GLU O 84 " --> pdb=" O GLU O 80 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 114 removed outlier: 3.516A pdb=" N GLY O 114 " --> pdb=" O ALA O 110 " (cutoff:3.500A) Processing helix chain 'P' and resid 1 through 13 removed outlier: 3.647A pdb=" N LYS P 5 " --> pdb=" O SER P 1 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N GLU P 10 " --> pdb=" O GLN P 6 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLN P 11 " --> pdb=" O LEU P 7 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N LYS P 13 " --> pdb=" O GLN P 9 " (cutoff:3.500A) Processing helix chain 'P' and resid 96 through 103 removed outlier: 4.665A pdb=" N ARG P 100 " --> pdb=" O LEU P 96 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N GLU P 101 " --> pdb=" O TYR P 97 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ARG P 102 " --> pdb=" O TYR P 98 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N THR P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 96 through 103' Processing helix chain 'Q' and resid 5 through 21 Processing helix chain 'Q' and resid 25 through 30 removed outlier: 4.303A pdb=" N ARG Q 29 " --> pdb=" O GLY Q 25 " (cutoff:3.500A) Processing helix chain 'Q' and resid 35 through 60 removed outlier: 4.428A pdb=" N ARG Q 50 " --> pdb=" O TYR Q 46 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LYS Q 53 " --> pdb=" O ARG Q 49 " (cutoff:3.500A) Processing helix chain 'Q' and resid 62 through 72 Processing helix chain 'Q' and resid 74 through 86 removed outlier: 3.550A pdb=" N ASN Q 80 " --> pdb=" O SER Q 76 " (cutoff:3.500A) Processing helix chain 'Q' and resid 90 through 101 Processing helix chain 'Q' and resid 102 through 117 Processing helix chain 'S' and resid 13 through 25 removed outlier: 3.744A pdb=" N VAL S 20 " --> pdb=" O LYS S 16 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N LEU S 23 " --> pdb=" O LEU S 19 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ILE S 24 " --> pdb=" O VAL S 20 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG S 25 " --> pdb=" O ALA S 21 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 40 removed outlier: 3.695A pdb=" N ASP S 34 " --> pdb=" O SER S 30 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N ASN S 40 " --> pdb=" O LEU S 36 " (cutoff:3.500A) Processing helix chain 'S' and resid 41 through 62 removed outlier: 3.834A pdb=" N ALA S 58 " --> pdb=" O ALA S 54 " (cutoff:3.500A) Processing helix chain 'T' and resid 1 through 11 removed outlier: 3.909A pdb=" N GLU T 5 " --> pdb=" O MET T 1 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU T 11 " --> pdb=" O LEU T 7 " (cutoff:3.500A) Processing helix chain 'T' and resid 17 through 26 Processing helix chain 'T' and resid 39 through 50 removed outlier: 3.717A pdb=" N LYS T 49 " --> pdb=" O ALA T 45 " (cutoff:3.500A) Processing helix chain 'U' and resid 65 through 70 removed outlier: 3.974A pdb=" N VAL U 69 " --> pdb=" O GLN U 65 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ALA U 70 " --> pdb=" O VAL U 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 65 through 70' Processing helix chain 'V' and resid 13 through 24 removed outlier: 3.751A pdb=" N ARG V 19 " --> pdb=" O GLY V 15 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN V 24 " --> pdb=" O LEU V 20 " (cutoff:3.500A) Processing helix chain 'V' and resid 43 through 52 removed outlier: 4.134A pdb=" N VAL V 47 " --> pdb=" O ASP V 43 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ALA V 52 " --> pdb=" O MET V 48 " (cutoff:3.500A) Processing helix chain 'V' and resid 53 through 59 removed outlier: 4.187A pdb=" N TYR V 57 " --> pdb=" O LYS V 53 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N SER V 58 " --> pdb=" O ALA V 54 " (cutoff:3.500A) Processing helix chain 'X' and resid 51 through 61 removed outlier: 3.852A pdb=" N ARG X 56 " --> pdb=" O ALA X 52 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 74 Processing helix chain 'Y' and resid 1 through 8 removed outlier: 4.097A pdb=" N LEU Y 6 " --> pdb=" O LYS Y 2 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ARG Y 7 " --> pdb=" O ALA Y 3 " (cutoff:3.500A) removed outlier: 5.125A pdb=" N GLU Y 8 " --> pdb=" O LYS Y 4 " (cutoff:3.500A) Processing helix chain 'Y' and resid 9 through 23 Processing helix chain 'Y' and resid 25 through 35 removed outlier: 3.783A pdb=" N ARG Y 29 " --> pdb=" O GLN Y 25 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N SER Y 34 " --> pdb=" O MET Y 30 " (cutoff:3.500A) Processing helix chain 'Y' and resid 40 through 62 removed outlier: 3.906A pdb=" N LYS Y 44 " --> pdb=" O SER Y 40 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N GLY Y 62 " --> pdb=" O ASN Y 58 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 27 Processing helix chain 'Z' and resid 40 through 51 Processing helix chain '0' and resid 8 through 20 removed outlier: 3.940A pdb=" N ARG 0 16 " --> pdb=" O ARG 0 12 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N HIS 0 18 " --> pdb=" O MET 0 14 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N ASP 0 19 " --> pdb=" O ARG 0 15 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA 0 20 " --> pdb=" O ARG 0 16 " (cutoff:3.500A) Processing helix chain '2' and resid 8 through 16 removed outlier: 3.691A pdb=" N SER 2 15 " --> pdb=" O LYS 2 11 " (cutoff:3.500A) Processing helix chain '2' and resid 17 through 24 removed outlier: 4.772A pdb=" N THR 2 24 " --> pdb=" O ALA 2 20 " (cutoff:3.500A) Processing helix chain '2' and resid 25 through 38 Processing helix chain '3' and resid 6 through 13 Processing helix chain '3' and resid 36 through 45 Proline residue: 3 45 - end of helix Processing helix chain '3' and resid 50 through 62 removed outlier: 3.847A pdb=" N GLY 3 55 " --> pdb=" O LYS 3 51 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N LEU 3 56 " --> pdb=" O GLY 3 52 " (cutoff:3.500A) Proline residue: 3 62 - end of helix Processing helix chain '6' and resid 55 through 65 removed outlier: 3.633A pdb=" N ARG 6 63 " --> pdb=" O ARG 6 59 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N PHE 6 64 " --> pdb=" O PHE 6 60 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N ASN 6 65 " --> pdb=" O ASN 6 61 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'b' and resid 66 through 70 removed outlier: 4.068A pdb=" N PHE b 183 " --> pdb=" O LEU b 160 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL b 162 " --> pdb=" O PHE b 183 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'c' and resid 18 through 21 removed outlier: 6.039A pdb=" N ASN c 18 " --> pdb=" O ILE c 54 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ARG c 58 " --> pdb=" O THR c 20 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ILE c 63 " --> pdb=" O PRO c 97 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'c' and resid 163 through 170 removed outlier: 6.943A pdb=" N ASP c 180 " --> pdb=" O LYS c 203 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'd' and resid 139 through 143 removed outlier: 6.190A pdb=" N GLU d 178 " --> pdb=" O ASP d 173 " (cutoff:3.500A) removed outlier: 8.065A pdb=" N TRP d 169 " --> pdb=" O LYS d 182 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'e' and resid 16 through 23 removed outlier: 4.134A pdb=" N ALA e 16 " --> pdb=" O LEU e 35 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU e 35 " --> pdb=" O ALA e 16 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N ILE e 29 " --> pdb=" O LYS e 22 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA e 34 " --> pdb=" O GLY e 50 " (cutoff:3.500A) removed outlier: 4.978A pdb=" N GLY e 50 " --> pdb=" O ALA e 34 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP e 40 " --> pdb=" O ARG e 44 " (cutoff:3.500A) removed outlier: 6.942A pdb=" N ARG e 44 " --> pdb=" O ASP e 40 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'e' and resid 82 through 87 removed outlier: 7.617A pdb=" N HIS e 82 " --> pdb=" O PRO e 97 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N VAL e 93 " --> pdb=" O GLY e 86 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N TYR e 127 " --> pdb=" O ARG e 92 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'f' and resid 39 through 42 removed outlier: 4.650A pdb=" N GLU f 40 " --> pdb=" O LEU f 61 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N TRP f 42 " --> pdb=" O TYR f 59 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N TYR f 59 " --> pdb=" O TRP f 42 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ILE f 6 " --> pdb=" O MET f 62 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N HIS f 3 " --> pdb=" O THR f 92 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N THR f 92 " --> pdb=" O HIS f 3 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N GLU f 5 " --> pdb=" O MET f 90 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N MET f 90 " --> pdb=" O GLU f 5 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'f' and resid 43 through 47 removed outlier: 3.825A pdb=" N GLY f 43 " --> pdb=" O TYR f 59 " (cutoff:3.500A) removed outlier: 5.919A pdb=" N LEU f 47 " --> pdb=" O HIS f 55 " (cutoff:3.500A) removed outlier: 7.454A pdb=" N HIS f 55 " --> pdb=" O LEU f 47 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'g' and resid 72 through 76 Processing sheet with id= 10, first strand: chain 'h' and resid 22 through 27 removed outlier: 5.977A pdb=" N ALA h 22 " --> pdb=" O LEU h 62 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N THR h 61 " --> pdb=" O ASP h 47 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N ASP h 47 " --> pdb=" O THR h 61 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'h' and resid 73 through 76 removed outlier: 3.512A pdb=" N ILE h 100 " --> pdb=" O VAL h 128 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N VAL h 102 " --> pdb=" O ILE h 125 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'i' and resid 4 through 10 removed outlier: 4.074A pdb=" N GLY i 9 " --> pdb=" O ALA i 16 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'j' and resid 42 through 52 removed outlier: 4.988A pdb=" N LEU j 71 " --> pdb=" O PRO j 43 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ARG j 45 " --> pdb=" O THR j 69 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU j 47 " --> pdb=" O ILE j 67 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N ILE j 8 " --> pdb=" O VAL j 74 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN j 99 " --> pdb=" O ARG j 9 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'k' and resid 41 through 44 removed outlier: 4.022A pdb=" N GLY k 42 " --> pdb=" O ILE k 33 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'l' and resid 28 through 31 removed outlier: 5.017A pdb=" N LEU l 80 " --> pdb=" O VAL l 97 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'l' and resid 35 through 40 removed outlier: 4.833A pdb=" N ARG l 35 " --> pdb=" O ARG l 53 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N LYS l 50 " --> pdb=" O ILE l 66 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'p' and resid 4 through 10 removed outlier: 5.752A pdb=" N GLN p 18 " --> pdb=" O ALA p 7 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N VAL p 19 " --> pdb=" O GLY p 37 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N GLY p 37 " --> pdb=" O VAL p 19 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N GLY p 49 " --> pdb=" O ASN p 40 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'q' and resid 6 through 10 removed outlier: 4.786A pdb=" N GLY q 9 " --> pdb=" O VAL q 58 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N VAL q 58 " --> pdb=" O GLY q 9 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N GLU q 59 " --> pdb=" O VAL q 75 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL q 75 " --> pdb=" O GLU q 59 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'q' and resid 18 through 29 No H-bonds generated for sheet with id= 19 Processing sheet with id= 20, first strand: chain 's' and resid 29 through 33 removed outlier: 4.896A pdb=" N LEU s 30 " --> pdb=" O THR s 47 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N THR s 32 " --> pdb=" O ALA s 49 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N HIS s 51 " --> pdb=" O THR s 32 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'C' and resid 32 through 35 No H-bonds generated for sheet with id= 21 Processing sheet with id= 22, first strand: chain 'C' and resid 100 through 105 removed outlier: 5.832A pdb=" N ASN C 89 " --> pdb=" O ALA C 105 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ARG C 79 " --> pdb=" O LEU C 92 " (cutoff:3.500A) removed outlier: 5.943A pdb=" N LEU C 94 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N VAL C 77 " --> pdb=" O LEU C 94 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'C' and resid 161 through 164 removed outlier: 6.857A pdb=" N THR C 172 " --> pdb=" O VAL C 164 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU C 179 " --> pdb=" O LEU C 175 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'D' and resid 3 through 9 removed outlier: 4.552A pdb=" N SER D 199 " --> pdb=" O LYS D 8 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'D' and resid 11 through 16 removed outlier: 4.307A pdb=" N VAL D 20 " --> pdb=" O THR D 16 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG D 179 " --> pdb=" O LEU D 188 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'D' and resid 36 through 39 removed outlier: 3.947A pdb=" N GLN D 36 " --> pdb=" O GLN D 49 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N GLN D 49 " --> pdb=" O THR D 35 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N GLN D 94 " --> pdb=" O VAL D 34 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'D' and resid 46 through 51 removed outlier: 6.820A pdb=" N ARG D 46 " --> pdb=" O LEU D 84 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'E' and resid 1 through 5 removed outlier: 6.306A pdb=" N MET E 1 " --> pdb=" O THR E 13 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N THR E 13 " --> pdb=" O MET E 1 " (cutoff:3.500A) removed outlier: 6.073A pdb=" N LEU E 3 " --> pdb=" O ALA E 11 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ALA E 11 " --> pdb=" O LEU E 3 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N LEU E 5 " --> pdb=" O GLN E 9 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'E' and resid 117 through 120 removed outlier: 3.501A pdb=" N VAL E 187 " --> pdb=" O LEU E 147 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ILE E 149 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ASP E 168 " --> pdb=" O VAL E 146 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'F' and resid 64 through 68 removed outlier: 3.511A pdb=" N CYS F 86 " --> pdb=" O MET F 37 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LYS F 32 " --> pdb=" O THR F 156 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N GLY F 38 " --> pdb=" O GLY F 150 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N GLY F 150 " --> pdb=" O GLY F 38 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N THR F 157 " --> pdb=" O GLY F 125 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N GLY F 125 " --> pdb=" O THR F 157 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'F' and resid 71 through 74 removed outlier: 5.410A pdb=" N SER F 72 " --> pdb=" O ARG F 79 " (cutoff:3.500A) removed outlier: 7.346A pdb=" N ARG F 79 " --> pdb=" O SER F 72 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA F 74 " --> pdb=" O LYS F 77 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'G' and resid 14 through 18 Processing sheet with id= 33, first strand: chain 'G' and resid 40 through 44 Processing sheet with id= 34, first strand: chain 'G' and resid 81 through 88 removed outlier: 6.391A pdb=" N THR G 128 " --> pdb=" O LEU G 88 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'G' and resid 93 through 97 removed outlier: 3.890A pdb=" N ALA G 96 " --> pdb=" O ASN G 103 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 55 through 58 removed outlier: 3.557A pdb=" N VAL I 57 " --> pdb=" O VAL I 69 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N VAL I 69 " --> pdb=" O VAL I 57 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'H' and resid 2 through 6 removed outlier: 5.238A pdb=" N GLN H 2 " --> pdb=" O ALA H 39 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N ALA H 39 " --> pdb=" O GLN H 2 " (cutoff:3.500A) removed outlier: 7.528A pdb=" N LYS H 35 " --> pdb=" O LEU H 6 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'H' and resid 76 through 83 removed outlier: 7.264A pdb=" N GLU H 76 " --> pdb=" O LYS H 141 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N PHE H 132 " --> pdb=" O ALA H 140 " (cutoff:3.500A) removed outlier: 5.518A pdb=" N GLU H 114 " --> pdb=" O GLN H 133 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 52 through 57 removed outlier: 4.902A pdb=" N ASP J 19 " --> pdb=" O LEU J 140 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 74 through 78 removed outlier: 7.057A pdb=" N GLY J 83 " --> pdb=" O THR J 78 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'K' and resid 18 through 21 removed outlier: 4.176A pdb=" N THR K 6 " --> pdb=" O CYS K 21 " (cutoff:3.500A) removed outlier: 6.300A pdb=" N ASN K 82 " --> pdb=" O MET K 7 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'K' and resid 39 through 42 Processing sheet with id= 43, first strand: chain 'M' and resid 37 through 40 No H-bonds generated for sheet with id= 43 Processing sheet with id= 44, first strand: chain 'M' and resid 62 through 66 removed outlier: 3.776A pdb=" N ASP M 106 " --> pdb=" O LYS M 62 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N LEU M 102 " --> pdb=" O ARG M 66 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N TYR M 103 " --> pdb=" O LEU M 33 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N SER M 30 " --> pdb=" O LYS M 133 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N LYS M 127 " --> pdb=" O VAL M 36 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'N' and resid 33 through 37 removed outlier: 4.614A pdb=" N MET N 110 " --> pdb=" O CYS N 100 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'O' and resid 49 through 53 removed outlier: 4.177A pdb=" N VAL O 49 " --> pdb=" O VAL O 39 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N ILE O 35 " --> pdb=" O THR O 53 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N VAL O 28 " --> pdb=" O ASP O 93 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'P' and resid 37 through 44 removed outlier: 6.117A pdb=" N THR P 24 " --> pdb=" O LYS P 86 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N SER P 82 " --> pdb=" O LYS P 28 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'P' and resid 56 through 63 removed outlier: 7.964A pdb=" N SER P 56 " --> pdb=" O THR P 75 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'R' and resid 11 through 15 removed outlier: 4.007A pdb=" N TYR R 2 " --> pdb=" O ALA R 42 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'R' and resid 32 through 36 Processing sheet with id= 51, first strand: chain 'R' and resid 65 through 69 removed outlier: 3.933A pdb=" N ALA R 65 " --> pdb=" O ASP R 95 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLN R 91 " --> pdb=" O GLY R 69 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'S' and resid 2 through 8 removed outlier: 4.256A pdb=" N THR S 3 " --> pdb=" O VAL S 107 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL S 107 " --> pdb=" O THR S 3 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N VAL S 106 " --> pdb=" O THR S 72 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'S' and resid 80 through 88 removed outlier: 4.432A pdb=" N ARG S 92 " --> pdb=" O ARG S 88 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'T' and resid 12 through 15 removed outlier: 5.598A pdb=" N VAL T 31 " --> pdb=" O HIS T 15 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS T 81 " --> pdb=" O VAL T 34 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N LYS T 66 " --> pdb=" O ARG T 77 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N ASP T 79 " --> pdb=" O LYS T 64 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N LYS T 64 " --> pdb=" O ASP T 79 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N LYS T 81 " --> pdb=" O VAL T 62 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N VAL T 62 " --> pdb=" O LYS T 81 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N ALA T 83 " --> pdb=" O THR T 60 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N THR T 60 " --> pdb=" O ALA T 83 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N VAL T 85 " --> pdb=" O VAL T 58 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VAL T 58 " --> pdb=" O VAL T 85 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'U' and resid 39 through 44 removed outlier: 5.006A pdb=" N ASN U 39 " --> pdb=" O ALA U 62 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'U' and resid 82 through 86 Processing sheet with id= 57, first strand: chain 'V' and resid 69 through 73 removed outlier: 7.133A pdb=" N PHE V 2 " --> pdb=" O VAL V 60 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N THR V 62 " --> pdb=" O PHE V 2 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE V 89 " --> pdb=" O PRO V 27 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N HIS V 88 " --> pdb=" O GLN V 78 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'W' and resid 61 through 67 Processing sheet with id= 59, first strand: chain 'X' and resid 11 through 18 removed outlier: 3.598A pdb=" N GLY X 14 " --> pdb=" O ARG X 26 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR X 24 " --> pdb=" O ASN X 16 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N SER X 18 " --> pdb=" O ASN X 22 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N ASN X 22 " --> pdb=" O SER X 18 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'X' and resid 34 through 40 Processing sheet with id= 61, first strand: chain 'Z' and resid 32 through 38 removed outlier: 4.832A pdb=" N HIS Z 33 " --> pdb=" O GLN Z 8 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLN Z 8 " --> pdb=" O HIS Z 33 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N MET Z 53 " --> pdb=" O THR Z 9 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain '0' and resid 27 through 30 removed outlier: 6.200A pdb=" N SER 0 28 " --> pdb=" O LYS 0 36 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N LYS 0 36 " --> pdb=" O SER 0 28 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASP 0 30 " --> pdb=" O GLY 0 34 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain '1' and resid 5 through 11 Processing sheet with id= 64, first strand: chain '1' and resid 34 through 39 removed outlier: 3.558A pdb=" N LEU 1 35 " --> pdb=" O TYR 1 48 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LYS 1 37 " --> pdb=" O VAL 1 46 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL 1 46 " --> pdb=" O LYS 1 37 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain '3' and resid 21 through 24 removed outlier: 5.706A pdb=" N PHE 3 21 " --> pdb=" O VAL 3 49 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain '4' and resid 13 through 19 removed outlier: 8.609A pdb=" N ASN 4 13 " --> pdb=" O SER 4 28 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N SER 4 28 " --> pdb=" O ASN 4 13 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ILE 4 23 " --> pdb=" O GLN 4 37 " (cutoff:3.500A) removed outlier: 5.127A pdb=" N CYS 4 27 " --> pdb=" O HIS 4 33 " (cutoff:3.500A) removed outlier: 5.768A pdb=" N HIS 4 33 " --> pdb=" O CYS 4 27 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain '6' and resid 11 through 16 removed outlier: 3.933A pdb=" N CYS 6 16 " --> pdb=" O ASN 6 20 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ASN 6 20 " --> pdb=" O CYS 6 16 " (cutoff:3.500A) 1740 hydrogen bonds defined for protein. 5154 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3999 hydrogen bonds 6298 hydrogen bond angles 0 basepair planarities 1590 basepair parallelities 2358 stacking parallelities Total time for adding SS restraints: 250.14 Time building geometry restraints manager: 75.56 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.31: 14406 1.31 - 1.45: 76576 1.45 - 1.60: 65916 1.60 - 1.74: 3739 1.74 - 1.89: 268 Bond restraints: 160905 Sorted by residual: bond pdb=" C4 5MU v 54 " pdb=" C5 5MU v 54 " ideal model delta sigma weight residual 1.802 1.476 0.326 2.00e-02 2.50e+03 2.65e+02 bond pdb=" C4 5MU y 54 " pdb=" C5 5MU y 54 " ideal model delta sigma weight residual 1.802 1.477 0.325 2.00e-02 2.50e+03 2.64e+02 bond pdb=" C4 5MU A 747 " pdb=" C5 5MU A 747 " ideal model delta sigma weight residual 1.802 1.479 0.323 2.00e-02 2.50e+03 2.61e+02 bond pdb=" C4 5MU A1939 " pdb=" C5 5MU A1939 " ideal model delta sigma weight residual 1.802 1.485 0.317 2.00e-02 2.50e+03 2.52e+02 bond pdb=" N1 5MU A1939 " pdb=" C6 5MU A1939 " ideal model delta sigma weight residual 1.635 1.337 0.298 2.00e-02 2.50e+03 2.22e+02 ... (remaining 160900 not shown) Histogram of bond angle deviations from ideal: 91.96 - 101.48: 2224 101.48 - 111.00: 91934 111.00 - 120.53: 92144 120.53 - 130.05: 51907 130.05 - 139.57: 2724 Bond angle restraints: 240933 Sorted by residual: angle pdb=" N PHE 6 43 " pdb=" CA PHE 6 43 " pdb=" C PHE 6 43 " ideal model delta sigma weight residual 111.36 122.30 -10.94 1.09e+00 8.42e-01 1.01e+02 angle pdb=" N GLU m 65 " pdb=" CA GLU m 65 " pdb=" CB GLU m 65 " ideal model delta sigma weight residual 110.49 94.00 16.49 1.69e+00 3.50e-01 9.52e+01 angle pdb=" C PHE F 172 " pdb=" N ASP F 173 " pdb=" CA ASP F 173 " ideal model delta sigma weight residual 121.54 136.46 -14.92 1.91e+00 2.74e-01 6.10e+01 angle pdb=" C GLY s 81 " pdb=" N HIS s 82 " pdb=" CA HIS s 82 " ideal model delta sigma weight residual 121.54 136.41 -14.87 1.91e+00 2.74e-01 6.06e+01 angle pdb=" C4' G x 125 " pdb=" C3' G x 125 " pdb=" O3' G x 125 " ideal model delta sigma weight residual 113.00 124.58 -11.58 1.50e+00 4.44e-01 5.96e+01 ... (remaining 240928 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.98: 90896 35.98 - 71.96: 10816 71.96 - 107.94: 1305 107.94 - 143.92: 37 143.92 - 179.90: 18 Dihedral angle restraints: 103072 sinusoidal: 86491 harmonic: 16581 Sorted by residual: dihedral pdb=" CA LYS b 10 " pdb=" C LYS b 10 " pdb=" N ALA b 11 " pdb=" CA ALA b 11 " ideal model delta harmonic sigma weight residual 180.00 106.32 73.68 0 5.00e+00 4.00e-02 2.17e+02 dihedral pdb=" CA GLY r 16 " pdb=" C GLY r 16 " pdb=" N VAL r 17 " pdb=" CA VAL r 17 " ideal model delta harmonic sigma weight residual -180.00 -110.95 -69.05 0 5.00e+00 4.00e-02 1.91e+02 dihedral pdb=" O4' G7M a 527 " pdb=" C4' G7M a 527 " pdb=" C3' G7M a 527 " pdb=" C2' G7M a 527 " ideal model delta sinusoidal sigma weight residual -35.00 40.06 -75.06 1 8.00e+00 1.56e-02 1.11e+02 ... (remaining 103069 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.940: 30711 0.940 - 1.880: 0 1.880 - 2.820: 0 2.820 - 3.759: 0 3.759 - 4.699: 4 Chirality restraints: 30715 Sorted by residual: chirality pdb=" C4' G7M A2069 " pdb=" C5' G7M A2069 " pdb=" O4' G7M A2069 " pdb=" C3' G7M A2069 " both_signs ideal model delta sigma weight residual False -2.50 2.20 -4.70 2.00e-01 2.50e+01 5.52e+02 chirality pdb=" C4' G7M a 527 " pdb=" C5' G7M a 527 " pdb=" O4' G7M a 527 " pdb=" C3' G7M a 527 " both_signs ideal model delta sigma weight residual False -2.50 2.05 -4.54 2.00e-01 2.50e+01 5.16e+02 chirality pdb=" C3' G7M a 527 " pdb=" C4' G7M a 527 " pdb=" O3' G7M a 527 " pdb=" C2' G7M a 527 " both_signs ideal model delta sigma weight residual False -2.48 1.84 -4.31 2.00e-01 2.50e+01 4.65e+02 ... (remaining 30712 not shown) Planarity restraints: 12796 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C5' 5MU v 54 " 0.041 2.00e-02 2.50e+03 5.86e-01 7.73e+03 pdb=" C4' 5MU v 54 " 0.449 2.00e-02 2.50e+03 pdb=" O4' 5MU v 54 " 0.645 2.00e-02 2.50e+03 pdb=" C3' 5MU v 54 " -0.582 2.00e-02 2.50e+03 pdb=" O3' 5MU v 54 " -0.613 2.00e-02 2.50e+03 pdb=" C2' 5MU v 54 " -0.196 2.00e-02 2.50e+03 pdb=" O2' 5MU v 54 " 0.932 2.00e-02 2.50e+03 pdb=" C1' 5MU v 54 " 0.220 2.00e-02 2.50e+03 pdb=" N1 5MU v 54 " -0.896 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' H2U v 20 " -0.857 2.00e-02 2.50e+03 5.76e-01 7.47e+03 pdb=" C4' H2U v 20 " 0.209 2.00e-02 2.50e+03 pdb=" O4' H2U v 20 " 0.690 2.00e-02 2.50e+03 pdb=" C3' H2U v 20 " -0.227 2.00e-02 2.50e+03 pdb=" O3' H2U v 20 " 0.890 2.00e-02 2.50e+03 pdb=" C2' H2U v 20 " -0.600 2.00e-02 2.50e+03 pdb=" O2' H2U v 20 " -0.576 2.00e-02 2.50e+03 pdb=" C1' H2U v 20 " 0.448 2.00e-02 2.50e+03 pdb=" N1 H2U v 20 " 0.023 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' OMG A2251 " 0.037 2.00e-02 2.50e+03 5.74e-01 7.41e+03 pdb=" C4' OMG A2251 " 0.429 2.00e-02 2.50e+03 pdb=" O4' OMG A2251 " 0.638 2.00e-02 2.50e+03 pdb=" C3' OMG A2251 " -0.605 2.00e-02 2.50e+03 pdb=" O3' OMG A2251 " -0.578 2.00e-02 2.50e+03 pdb=" C2' OMG A2251 " -0.220 2.00e-02 2.50e+03 pdb=" O2' OMG A2251 " 0.930 2.00e-02 2.50e+03 pdb=" C1' OMG A2251 " 0.214 2.00e-02 2.50e+03 pdb=" N9 OMG A2251 " -0.845 2.00e-02 2.50e+03 ... (remaining 12793 not shown) Histogram of nonbonded interaction distances: 2.14 - 2.69: 9081 2.69 - 3.24: 135366 3.24 - 3.80: 318451 3.80 - 4.35: 388624 4.35 - 4.90: 508831 Nonbonded interactions: 1360353 Sorted by model distance: nonbonded pdb=" O2' G A2576 " pdb=" OP2 C A2579 " model vdw 2.141 2.440 nonbonded pdb=" O6 G A2286 " pdb=" OG1 THR 1 22 " model vdw 2.175 2.440 nonbonded pdb=" O2' A a 546 " pdb=" O2' G a 548 " model vdw 2.175 2.440 nonbonded pdb=" N2 G A2121 " pdb=" O2 C A2177 " model vdw 2.192 2.496 nonbonded pdb=" O2' U a 407 " pdb=" OE1 GLU d 112 " model vdw 2.193 2.440 ... (remaining 1360348 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: 1.030 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.130 Extract box with map and model: 9.400 Check model and map are aligned: 1.460 Set scattering table: 0.900 Process input model: 583.140 Find NCS groups from input model: 3.060 Set up NCS constraints: 0.420 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:2.450 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 602.020 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8415 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.326 160905 Z= 0.470 Angle : 1.163 21.041 240933 Z= 0.593 Chirality : 0.076 4.699 30715 Planarity : 0.022 0.586 12796 Dihedral : 22.922 179.896 92373 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 4.71 Ramachandran Plot: Outliers : 2.06 % Allowed : 7.11 % Favored : 90.83 % Rotamer: Outliers : 0.02 % Allowed : 0.76 % Favored : 99.22 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.18 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.74 (0.10), residues: 5724 helix: -2.49 (0.09), residues: 1813 sheet: -3.31 (0.13), residues: 976 loop : -0.61 (0.12), residues: 2935 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.004 TRP Q 60 HIS 0.055 0.003 HIS 6 41 PHE 0.053 0.004 PHE 6 44 TYR 0.037 0.004 TYR N 94 ARG 0.032 0.001 ARG F 109 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2783 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2782 time to evaluate : 6.211 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 35 ASN cc_start: 0.6568 (t0) cc_final: 0.6100 (t0) REVERT: b 44 LYS cc_start: 0.9303 (mmtp) cc_final: 0.8744 (mtmt) REVERT: b 51 GLU cc_start: 0.8894 (tt0) cc_final: 0.8449 (tm-30) REVERT: b 55 GLU cc_start: 0.9482 (mm-30) cc_final: 0.8999 (mm-30) REVERT: b 56 LEU cc_start: 0.9342 (mt) cc_final: 0.8704 (tt) REVERT: b 89 PHE cc_start: 0.7411 (m-80) cc_final: 0.6567 (m-10) REVERT: b 90 PHE cc_start: 0.8620 (p90) cc_final: 0.8403 (p90) REVERT: b 93 HIS cc_start: 0.7112 (m90) cc_final: 0.6820 (m170) REVERT: b 164 ASP cc_start: 0.5442 (t70) cc_final: 0.5121 (p0) REVERT: b 182 VAL cc_start: 0.8857 (m) cc_final: 0.8538 (p) REVERT: b 191 ASP cc_start: 0.9138 (m-30) cc_final: 0.8479 (p0) REVERT: b 222 GLU cc_start: 0.8257 (tp30) cc_final: 0.8016 (tp30) REVERT: c 57 GLU cc_start: 0.9209 (mt-10) cc_final: 0.8755 (mp0) REVERT: c 78 LYS cc_start: 0.7919 (tttt) cc_final: 0.7673 (ttmt) REVERT: c 126 ARG cc_start: 0.9057 (mtt180) cc_final: 0.8554 (mpt-90) REVERT: c 175 HIS cc_start: 0.8449 (m90) cc_final: 0.7755 (m-70) REVERT: c 178 ARG cc_start: 0.8979 (ttp-170) cc_final: 0.8009 (tpt170) REVERT: c 182 ASP cc_start: 0.8801 (t0) cc_final: 0.8093 (p0) REVERT: c 191 THR cc_start: 0.8915 (p) cc_final: 0.8554 (p) REVERT: c 198 LYS cc_start: 0.9186 (mtmt) cc_final: 0.8953 (mmtm) REVERT: c 200 TRP cc_start: 0.7677 (m-90) cc_final: 0.7272 (m-90) REVERT: c 203 LYS cc_start: 0.9493 (mttt) cc_final: 0.9266 (mmmt) REVERT: d 35 GLN cc_start: 0.8806 (mt0) cc_final: 0.8521 (mt0) REVERT: d 103 ARG cc_start: 0.8702 (mmt180) cc_final: 0.8238 (mmp80) REVERT: d 104 MET cc_start: 0.9293 (mtm) cc_final: 0.9047 (ttm) REVERT: d 131 ILE cc_start: 0.6330 (mm) cc_final: 0.5944 (mm) REVERT: d 134 TYR cc_start: 0.8942 (t80) cc_final: 0.8472 (t80) REVERT: d 155 LYS cc_start: 0.8979 (mtmt) cc_final: 0.8432 (mmtm) REVERT: d 189 ASP cc_start: 0.8858 (m-30) cc_final: 0.8637 (m-30) REVERT: d 191 SER cc_start: 0.5998 (t) cc_final: 0.5722 (t) REVERT: d 203 TYR cc_start: 0.7375 (m-80) cc_final: 0.4821 (m-80) REVERT: e 51 LYS cc_start: 0.9486 (pttt) cc_final: 0.9267 (pttt) REVERT: e 100 GLU cc_start: 0.6745 (tp30) cc_final: 0.5113 (pp20) REVERT: e 102 THR cc_start: 0.9146 (m) cc_final: 0.8669 (p) REVERT: e 141 ASP cc_start: 0.9466 (m-30) cc_final: 0.9251 (m-30) REVERT: e 146 MET cc_start: 0.8092 (mtp) cc_final: 0.7679 (tmm) REVERT: f 1 MET cc_start: 0.7003 (mtm) cc_final: 0.6376 (ptt) REVERT: f 4 TYR cc_start: 0.9175 (m-80) cc_final: 0.8173 (m-80) REVERT: f 14 GLN cc_start: 0.8918 (mt0) cc_final: 0.8475 (mp10) REVERT: f 15 SER cc_start: 0.8784 (p) cc_final: 0.8407 (m) REVERT: f 17 GLN cc_start: 0.8750 (mt0) cc_final: 0.8481 (pt0) REVERT: f 42 TRP cc_start: 0.4727 (m100) cc_final: 0.4304 (m100) REVERT: f 65 GLU cc_start: 0.5617 (tp30) cc_final: 0.3820 (mm-30) REVERT: f 70 VAL cc_start: 0.7535 (t) cc_final: 0.7221 (p) REVERT: g 30 MET cc_start: 0.7617 (ttp) cc_final: 0.6567 (tmm) REVERT: g 48 THR cc_start: 0.8443 (p) cc_final: 0.7997 (p) REVERT: g 75 LYS cc_start: 0.9024 (pttp) cc_final: 0.8641 (mmtt) REVERT: g 93 VAL cc_start: 0.8508 (t) cc_final: 0.8234 (t) REVERT: g 102 TRP cc_start: 0.8457 (m-10) cc_final: 0.8097 (m100) REVERT: g 110 ARG cc_start: 0.8491 (ttt180) cc_final: 0.8185 (tmm160) REVERT: g 139 ASP cc_start: 0.9118 (m-30) cc_final: 0.8833 (t0) REVERT: h 57 GLU cc_start: 0.8395 (mm-30) cc_final: 0.7942 (mm-30) REVERT: h 63 LYS cc_start: 0.9368 (tttp) cc_final: 0.9070 (ptmt) REVERT: h 65 PHE cc_start: 0.8415 (t80) cc_final: 0.8053 (t80) REVERT: h 66 GLN cc_start: 0.7955 (mt0) cc_final: 0.7607 (tm-30) REVERT: h 70 VAL cc_start: 0.8850 (t) cc_final: 0.8415 (m) REVERT: h 95 MET cc_start: 0.9413 (mtp) cc_final: 0.9202 (mtm) REVERT: h 102 VAL cc_start: 0.8902 (t) cc_final: 0.8388 (p) REVERT: h 105 THR cc_start: 0.8831 (p) cc_final: 0.8626 (p) REVERT: i 12 LYS cc_start: 0.9113 (ttmt) cc_final: 0.8827 (ttpp) REVERT: i 26 LYS cc_start: 0.9063 (ptpt) cc_final: 0.8557 (mmtm) REVERT: i 33 SER cc_start: 0.9141 (t) cc_final: 0.8863 (p) REVERT: i 52 GLU cc_start: 0.9261 (mm-30) cc_final: 0.8810 (mm-30) REVERT: i 117 LEU cc_start: 0.9515 (mp) cc_final: 0.9307 (mt) REVERT: i 119 LYS cc_start: 0.8960 (ptpt) cc_final: 0.8729 (ttpt) REVERT: j 6 ILE cc_start: 0.8690 (mt) cc_final: 0.8456 (tt) REVERT: j 28 THR cc_start: 0.8728 (m) cc_final: 0.8138 (p) REVERT: j 37 ARG cc_start: 0.8235 (tpp-160) cc_final: 0.7417 (mmm-85) REVERT: k 23 HIS cc_start: 0.8727 (t70) cc_final: 0.8360 (t-170) REVERT: k 45 THR cc_start: 0.8655 (p) cc_final: 0.8285 (p) REVERT: k 51 PHE cc_start: 0.8251 (m-10) cc_final: 0.7856 (m-80) REVERT: k 68 ARG cc_start: 0.8763 (mtp180) cc_final: 0.8423 (mmt180) REVERT: k 80 ASN cc_start: 0.8209 (p0) cc_final: 0.6534 (m-40) REVERT: k 111 ASP cc_start: 0.8816 (t70) cc_final: 0.8410 (t0) REVERT: l 2 THR cc_start: 0.8998 (m) cc_final: 0.8630 (p) REVERT: l 28 GLN cc_start: 0.8976 (mp10) cc_final: 0.8721 (mp10) REVERT: l 33 CYS cc_start: 0.8429 (t) cc_final: 0.8103 (t) REVERT: l 34 THR cc_start: 0.8735 (p) cc_final: 0.8083 (p) REVERT: l 37 TYR cc_start: 0.9502 (p90) cc_final: 0.8887 (p90) REVERT: l 38 THR cc_start: 0.8569 (p) cc_final: 0.8090 (m) REVERT: l 50 LYS cc_start: 0.8836 (mmtm) cc_final: 0.8153 (tppt) REVERT: l 57 THR cc_start: 0.8320 (t) cc_final: 0.7952 (t) REVERT: l 65 TYR cc_start: 0.8331 (t80) cc_final: 0.8076 (t80) REVERT: l 71 HIS cc_start: 0.8640 (p90) cc_final: 0.8384 (p90) REVERT: l 81 ILE cc_start: 0.8686 (mm) cc_final: 0.8319 (mm) REVERT: l 108 ASP cc_start: 0.8586 (m-30) cc_final: 0.7902 (p0) REVERT: m 11 HIS cc_start: 0.8398 (m-70) cc_final: 0.8004 (p-80) REVERT: m 16 ILE cc_start: 0.7377 (mp) cc_final: 0.7169 (mp) REVERT: n 5 MET cc_start: 0.7329 (mmm) cc_final: 0.6998 (mmp) REVERT: n 23 ARG cc_start: 0.9003 (mtp180) cc_final: 0.8792 (tpm170) REVERT: n 70 HIS cc_start: 0.8628 (m-70) cc_final: 0.8050 (m-70) REVERT: o 17 ASP cc_start: 0.9111 (p0) cc_final: 0.8843 (p0) REVERT: o 35 ILE cc_start: 0.9436 (mt) cc_final: 0.9134 (mt) REVERT: o 61 GLN cc_start: 0.9547 (tt0) cc_final: 0.9077 (mm-40) REVERT: o 62 ARG cc_start: 0.9749 (ttp-170) cc_final: 0.9433 (ptm-80) REVERT: o 69 LEU cc_start: 0.9375 (tp) cc_final: 0.9082 (tp) REVERT: o 80 LEU cc_start: 0.9272 (tp) cc_final: 0.8954 (pp) REVERT: o 83 ARG cc_start: 0.8246 (ttp-170) cc_final: 0.7675 (tpt90) REVERT: o 84 LEU cc_start: 0.7868 (tp) cc_final: 0.7608 (tp) REVERT: p 18 GLN cc_start: 0.8884 (mt0) cc_final: 0.8485 (pp30) REVERT: p 38 PHE cc_start: 0.8717 (p90) cc_final: 0.8343 (p90) REVERT: p 74 LEU cc_start: 0.9089 (mt) cc_final: 0.8761 (mt) REVERT: p 75 ILE cc_start: 0.9302 (mt) cc_final: 0.9050 (mm) REVERT: p 79 ASN cc_start: 0.9055 (m110) cc_final: 0.8487 (p0) REVERT: q 16 MET cc_start: 0.8396 (ptm) cc_final: 0.7765 (mmm) REVERT: q 17 GLU cc_start: 0.7604 (tt0) cc_final: 0.6921 (mt-10) REVERT: q 30 HIS cc_start: 0.9111 (t-90) cc_final: 0.8652 (t-90) REVERT: q 43 LEU cc_start: 0.9430 (mt) cc_final: 0.9203 (mt) REVERT: q 45 VAL cc_start: 0.9088 (t) cc_final: 0.8826 (t) REVERT: q 74 LEU cc_start: 0.8807 (tp) cc_final: 0.8014 (mm) REVERT: q 76 ARG cc_start: 0.8955 (ptt-90) cc_final: 0.8601 (ptt90) REVERT: r 22 TYR cc_start: 0.7299 (p90) cc_final: 0.6530 (p90) REVERT: r 31 TYR cc_start: 0.8485 (m-80) cc_final: 0.8270 (m-80) REVERT: r 46 THR cc_start: 0.9083 (p) cc_final: 0.8427 (p) REVERT: r 69 TYR cc_start: 0.7741 (m-80) cc_final: 0.7010 (m-80) REVERT: s 79 TYR cc_start: 0.8288 (p90) cc_final: 0.7949 (p90) REVERT: s 80 ARG cc_start: 0.8463 (mmt90) cc_final: 0.8085 (mtm110) REVERT: t 8 LYS cc_start: 0.9643 (ttpt) cc_final: 0.9200 (tptm) REVERT: t 12 GLN cc_start: 0.9487 (pt0) cc_final: 0.8330 (pt0) REVERT: t 20 ASN cc_start: 0.8677 (t0) cc_final: 0.8469 (t0) REVERT: t 28 ARG cc_start: 0.8753 (ptp-170) cc_final: 0.8535 (ptp90) REVERT: t 35 TYR cc_start: 0.8528 (m-80) cc_final: 0.8134 (m-80) REVERT: t 42 ASP cc_start: 0.6064 (t0) cc_final: 0.5381 (p0) REVERT: t 63 LYS cc_start: 0.9476 (mmtp) cc_final: 0.9218 (mmmt) REVERT: t 73 ARG cc_start: 0.8809 (ttp-110) cc_final: 0.8517 (ptp-170) REVERT: t 81 GLN cc_start: 0.9294 (mm110) cc_final: 0.8717 (mm-40) REVERT: u 38 GLU cc_start: 0.7118 (tp30) cc_final: 0.6906 (tp30) REVERT: C 4 LYS cc_start: 0.7428 (ttpt) cc_final: 0.7107 (tttm) REVERT: C 24 HIS cc_start: 0.8912 (t70) cc_final: 0.8688 (t70) REVERT: C 51 ARG cc_start: 0.8898 (mtm110) cc_final: 0.8574 (mtm180) REVERT: C 73 ILE cc_start: 0.9555 (mt) cc_final: 0.9223 (mt) REVERT: C 141 HIS cc_start: 0.9013 (p-80) cc_final: 0.8661 (p-80) REVERT: C 146 LYS cc_start: 0.8691 (mttt) cc_final: 0.8430 (tptt) REVERT: C 160 TYR cc_start: 0.9167 (p90) cc_final: 0.8928 (p90) REVERT: C 163 ILE cc_start: 0.8576 (mt) cc_final: 0.8243 (mp) REVERT: C 177 SER cc_start: 0.9101 (p) cc_final: 0.8793 (m) REVERT: C 255 LYS cc_start: 0.8634 (mmtp) cc_final: 0.8290 (mmtp) REVERT: C 256 THR cc_start: 0.8623 (p) cc_final: 0.8301 (t) REVERT: D 7 LYS cc_start: 0.8899 (ttmt) cc_final: 0.8650 (mmmm) REVERT: D 11 MET cc_start: 0.8565 (mtp) cc_final: 0.7873 (ttm) REVERT: D 13 ARG cc_start: 0.8808 (ptt180) cc_final: 0.8417 (ptt-90) REVERT: D 62 LYS cc_start: 0.9117 (mmtp) cc_final: 0.8858 (mtpp) REVERT: D 100 LEU cc_start: 0.9576 (mp) cc_final: 0.9246 (tp) REVERT: D 108 ASP cc_start: 0.9240 (m-30) cc_final: 0.8501 (m-30) REVERT: D 121 THR cc_start: 0.8372 (p) cc_final: 0.7851 (p) REVERT: D 136 ASN cc_start: 0.8752 (t0) cc_final: 0.8443 (t0) REVERT: D 174 SER cc_start: 0.8310 (m) cc_final: 0.7837 (p) REVERT: D 186 LEU cc_start: 0.8988 (mt) cc_final: 0.8778 (mt) REVERT: D 187 LEU cc_start: 0.9720 (tp) cc_final: 0.9396 (tp) REVERT: D 201 LEU cc_start: 0.9097 (mt) cc_final: 0.8808 (mt) REVERT: E 22 ASP cc_start: 0.8814 (m-30) cc_final: 0.8109 (p0) REVERT: E 43 THR cc_start: 0.7704 (p) cc_final: 0.6864 (t) REVERT: E 53 THR cc_start: 0.8366 (m) cc_final: 0.8149 (p) REVERT: E 78 TRP cc_start: 0.8572 (m100) cc_final: 0.8259 (m100) REVERT: E 97 ASN cc_start: 0.9456 (m-40) cc_final: 0.9083 (t0) REVERT: E 111 GLU cc_start: 0.9612 (tp30) cc_final: 0.9144 (tm-30) REVERT: E 112 LEU cc_start: 0.9645 (mt) cc_final: 0.9395 (tp) REVERT: E 159 LEU cc_start: 0.8326 (mt) cc_final: 0.7803 (mt) REVERT: E 162 ARG cc_start: 0.8788 (ttp-170) cc_final: 0.7910 (ttp-170) REVERT: E 163 ASN cc_start: 0.8219 (t0) cc_final: 0.6596 (m-40) REVERT: F 25 MET cc_start: 0.8754 (mmp) cc_final: 0.8313 (mmt) REVERT: F 71 LYS cc_start: 0.9501 (tttt) cc_final: 0.9274 (mmmt) REVERT: F 112 ASP cc_start: 0.8742 (m-30) cc_final: 0.8067 (m-30) REVERT: F 113 PHE cc_start: 0.4961 (t80) cc_final: 0.4289 (t80) REVERT: F 129 MET cc_start: 0.9320 (ptp) cc_final: 0.8943 (pmm) REVERT: F 155 ILE cc_start: 0.8562 (mt) cc_final: 0.8235 (mm) REVERT: G 8 VAL cc_start: 0.8759 (t) cc_final: 0.8528 (t) REVERT: G 47 ASN cc_start: 0.8708 (m-40) cc_final: 0.8400 (p0) REVERT: G 50 THR cc_start: 0.8144 (m) cc_final: 0.7838 (m) REVERT: G 84 LYS cc_start: 0.9064 (mmtt) cc_final: 0.8769 (mmtm) REVERT: G 93 TYR cc_start: 0.7603 (m-80) cc_final: 0.7020 (m-80) REVERT: G 94 ARG cc_start: 0.9060 (mmt-90) cc_final: 0.8813 (ttp-170) REVERT: G 110 HIS cc_start: 0.7878 (p90) cc_final: 0.7628 (t-90) REVERT: G 163 TYR cc_start: 0.8744 (m-10) cc_final: 0.8230 (m-80) REVERT: G 171 LYS cc_start: 0.9280 (mmmt) cc_final: 0.9061 (ttpp) REVERT: G 172 GLU cc_start: 0.8336 (mp0) cc_final: 0.8075 (mp0) REVERT: I 8 VAL cc_start: 0.6602 (m) cc_final: 0.6163 (m) REVERT: J 2 LYS cc_start: 0.9141 (mtpp) cc_final: 0.8642 (mtpp) REVERT: J 5 THR cc_start: 0.7526 (m) cc_final: 0.7201 (p) REVERT: J 15 TRP cc_start: 0.9173 (m100) cc_final: 0.8956 (m100) REVERT: J 52 ASP cc_start: 0.8420 (m-30) cc_final: 0.7858 (m-30) REVERT: J 71 ASP cc_start: 0.8250 (m-30) cc_final: 0.7994 (m-30) REVERT: J 98 GLU cc_start: 0.8905 (mp0) cc_final: 0.8589 (pm20) REVERT: J 102 GLU cc_start: 0.9319 (tt0) cc_final: 0.9107 (tm-30) REVERT: J 108 MET cc_start: 0.9178 (mtm) cc_final: 0.8773 (mtm) REVERT: J 116 ARG cc_start: 0.9244 (mtm-85) cc_final: 0.8738 (mtt180) REVERT: K 14 SER cc_start: 0.8890 (p) cc_final: 0.8025 (p) REVERT: K 20 MET cc_start: 0.8699 (ttp) cc_final: 0.7918 (ttp) REVERT: K 84 CYS cc_start: 0.9048 (p) cc_final: 0.8460 (p) REVERT: K 104 THR cc_start: 0.8568 (m) cc_final: 0.8319 (t) REVERT: K 118 LEU cc_start: 0.8957 (mt) cc_final: 0.8673 (mt) REVERT: L 39 LYS cc_start: 0.9077 (mtpt) cc_final: 0.8797 (pttm) REVERT: L 58 TYR cc_start: 0.9367 (p90) cc_final: 0.8998 (p90) REVERT: L 125 LEU cc_start: 0.9008 (mp) cc_final: 0.8400 (tp) REVERT: L 128 THR cc_start: 0.8924 (p) cc_final: 0.8718 (t) REVERT: M 12 MET cc_start: 0.9252 (ptm) cc_final: 0.8849 (ptm) REVERT: M 30 SER cc_start: 0.9515 (m) cc_final: 0.9314 (p) REVERT: M 31 PHE cc_start: 0.9139 (m-80) cc_final: 0.8834 (m-80) REVERT: M 41 LEU cc_start: 0.8985 (mt) cc_final: 0.8242 (tp) REVERT: M 47 GLU cc_start: 0.9077 (mm-30) cc_final: 0.8818 (tp30) REVERT: M 64 TRP cc_start: 0.8836 (m-90) cc_final: 0.8002 (m-90) REVERT: M 97 GLN cc_start: 0.8919 (mp10) cc_final: 0.8279 (mp10) REVERT: M 104 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7658 (mt-10) REVERT: M 135 VAL cc_start: 0.8529 (t) cc_final: 0.8126 (t) REVERT: N 18 GLN cc_start: 0.9137 (pt0) cc_final: 0.8914 (tm-30) REVERT: N 23 ASN cc_start: 0.8979 (m-40) cc_final: 0.8694 (t0) REVERT: N 30 ARG cc_start: 0.9314 (ttm-80) cc_final: 0.9053 (ttm110) REVERT: N 67 PHE cc_start: 0.8596 (t80) cc_final: 0.8389 (t80) REVERT: N 83 LEU cc_start: 0.9182 (mt) cc_final: 0.8440 (mt) REVERT: O 4 LYS cc_start: 0.9013 (ttmm) cc_final: 0.8593 (tppp) REVERT: O 16 ARG cc_start: 0.9396 (mmt-90) cc_final: 0.9046 (mmp80) REVERT: O 19 GLN cc_start: 0.9268 (pt0) cc_final: 0.9030 (pp30) REVERT: O 34 HIS cc_start: 0.9214 (m-70) cc_final: 0.8929 (m90) REVERT: P 6 GLN cc_start: 0.9245 (tt0) cc_final: 0.8886 (tm-30) REVERT: P 36 LYS cc_start: 0.9101 (mmtp) cc_final: 0.8793 (mppt) REVERT: Q 23 TYR cc_start: 0.9149 (m-80) cc_final: 0.8604 (m-80) REVERT: Q 30 VAL cc_start: 0.9345 (t) cc_final: 0.9072 (p) REVERT: Q 35 PHE cc_start: 0.9394 (t80) cc_final: 0.9089 (t80) REVERT: Q 40 LYS cc_start: 0.9646 (tptm) cc_final: 0.9199 (tppt) REVERT: Q 44 TYR cc_start: 0.9198 (m-10) cc_final: 0.8439 (m-80) REVERT: Q 58 GLN cc_start: 0.9605 (pt0) cc_final: 0.9189 (pp30) REVERT: Q 59 LEU cc_start: 0.9726 (tp) cc_final: 0.9518 (tp) REVERT: Q 73 ILE cc_start: 0.9193 (tt) cc_final: 0.8980 (mm) REVERT: R 24 LYS cc_start: 0.8059 (ttpp) cc_final: 0.7426 (ttmt) REVERT: R 35 PHE cc_start: 0.7932 (m-80) cc_final: 0.7622 (m-10) REVERT: R 53 PHE cc_start: 0.7908 (m-10) cc_final: 0.7519 (m-80) REVERT: R 60 LYS cc_start: 0.8595 (pttm) cc_final: 0.8141 (tttp) REVERT: R 64 VAL cc_start: 0.9407 (t) cc_final: 0.8672 (t) REVERT: R 83 TYR cc_start: 0.8998 (t80) cc_final: 0.8358 (t80) REVERT: R 99 THR cc_start: 0.8228 (p) cc_final: 0.7682 (t) REVERT: S 7 HIS cc_start: 0.9158 (t-170) cc_final: 0.8855 (t-170) REVERT: S 94 ASP cc_start: 0.8401 (m-30) cc_final: 0.8187 (m-30) REVERT: S 98 LYS cc_start: 0.9065 (mmtt) cc_final: 0.8277 (mtmm) REVERT: S 105 VAL cc_start: 0.9415 (t) cc_final: 0.9112 (t) REVERT: T 1 MET cc_start: 0.6643 (ptm) cc_final: 0.5896 (ptt) REVERT: T 7 LEU cc_start: 0.8825 (mt) cc_final: 0.8586 (mt) REVERT: T 9 LYS cc_start: 0.8977 (mttm) cc_final: 0.8504 (mttm) REVERT: T 28 ASN cc_start: 0.8873 (t0) cc_final: 0.8519 (t0) REVERT: T 29 THR cc_start: 0.8680 (m) cc_final: 0.8313 (m) REVERT: T 40 LYS cc_start: 0.8576 (mttt) cc_final: 0.7984 (mmmm) REVERT: T 42 GLU cc_start: 0.9097 (mt-10) cc_final: 0.8843 (mt-10) REVERT: T 44 LYS cc_start: 0.8727 (tttm) cc_final: 0.8216 (tptt) REVERT: T 47 VAL cc_start: 0.9420 (t) cc_final: 0.9157 (m) REVERT: T 50 LEU cc_start: 0.9276 (mp) cc_final: 0.8345 (tp) REVERT: T 64 LYS cc_start: 0.9326 (mptt) cc_final: 0.8734 (tmmt) REVERT: T 80 TRP cc_start: 0.9189 (p-90) cc_final: 0.8754 (p-90) REVERT: U 68 ASN cc_start: 0.9407 (m-40) cc_final: 0.9059 (t0) REVERT: U 82 VAL cc_start: 0.9179 (t) cc_final: 0.8944 (t) REVERT: V 8 VAL cc_start: 0.8964 (t) cc_final: 0.8697 (p) REVERT: V 25 LYS cc_start: 0.9616 (mttt) cc_final: 0.9375 (mppt) REVERT: V 31 TYR cc_start: 0.8509 (p90) cc_final: 0.7956 (p90) REVERT: V 34 LYS cc_start: 0.8987 (pttp) cc_final: 0.8610 (mmmt) REVERT: V 35 GLU cc_start: 0.9195 (mp0) cc_final: 0.8993 (mp0) REVERT: V 55 GLU cc_start: 0.8997 (mp0) cc_final: 0.8391 (mt-10) REVERT: V 65 VAL cc_start: 0.6157 (p) cc_final: 0.5795 (p) REVERT: V 75 GLN cc_start: 0.9450 (tp40) cc_final: 0.9107 (tm-30) REVERT: V 91 PHE cc_start: 0.9289 (m-80) cc_final: 0.9070 (m-80) REVERT: W 22 PHE cc_start: 0.9238 (m-80) cc_final: 0.8993 (m-10) REVERT: W 34 VAL cc_start: 0.9613 (t) cc_final: 0.9384 (p) REVERT: W 75 PHE cc_start: 0.9193 (m-80) cc_final: 0.8954 (m-80) REVERT: W 76 ILE cc_start: 0.9349 (mt) cc_final: 0.8981 (tp) REVERT: X 15 ASN cc_start: 0.9602 (m110) cc_final: 0.9395 (m-40) REVERT: X 36 ARG cc_start: 0.9092 (ttp-170) cc_final: 0.8793 (ptm160) REVERT: X 69 GLU cc_start: 0.9116 (mt-10) cc_final: 0.8401 (tm-30) REVERT: Y 21 LEU cc_start: 0.9646 (mt) cc_final: 0.9374 (mt) REVERT: Z 4 ILE cc_start: 0.9034 (tt) cc_final: 0.8643 (mp) REVERT: Z 57 GLU cc_start: 0.8824 (pt0) cc_final: 0.8600 (pm20) REVERT: 0 30 ASP cc_start: 0.8644 (t70) cc_final: 0.8235 (t0) REVERT: 0 36 LYS cc_start: 0.9584 (mmtp) cc_final: 0.9168 (mmtm) REVERT: 0 45 ASP cc_start: 0.8959 (t0) cc_final: 0.8598 (t0) REVERT: 2 11 LYS cc_start: 0.9266 (ttmm) cc_final: 0.9058 (ttmm) REVERT: 2 14 ARG cc_start: 0.9093 (mmt90) cc_final: 0.8541 (tpp80) REVERT: 2 29 GLN cc_start: 0.9253 (tt0) cc_final: 0.8941 (tt0) REVERT: 2 30 VAL cc_start: 0.9271 (t) cc_final: 0.8815 (t) REVERT: 2 33 ARG cc_start: 0.9489 (mtm-85) cc_final: 0.9152 (mtm180) REVERT: 3 13 PHE cc_start: 0.9018 (m-80) cc_final: 0.8781 (m-80) REVERT: 3 25 HIS cc_start: 0.9046 (m-70) cc_final: 0.8614 (m-70) REVERT: 3 34 LYS cc_start: 0.9354 (pttm) cc_final: 0.9049 (pttt) REVERT: 3 49 VAL cc_start: 0.8553 (t) cc_final: 0.8294 (p) REVERT: 4 24 ARG cc_start: 0.8860 (mmt90) cc_final: 0.8554 (mmm-85) REVERT: 4 36 ARG cc_start: 0.8904 (ttt90) cc_final: 0.8701 (ttt90) outliers start: 1 outliers final: 1 residues processed: 2783 average time/residue: 1.5210 time to fit residues: 7060.9680 Evaluate side-chains 1826 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1825 time to evaluate : 6.162 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1035 random chunks: chunk 873 optimal weight: 20.0000 chunk 784 optimal weight: 20.0000 chunk 435 optimal weight: 30.0000 chunk 267 optimal weight: 20.0000 chunk 529 optimal weight: 5.9990 chunk 419 optimal weight: 30.0000 chunk 811 optimal weight: 7.9990 chunk 313 optimal weight: 9.9990 chunk 493 optimal weight: 30.0000 chunk 603 optimal weight: 20.0000 chunk 939 optimal weight: 20.0000 overall best weight: 12.7994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 50 ASN b 169 HIS ** c 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 189 HIS ** d 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 37 HIS f 68 GLN ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 3 GLN ** h 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 109 GLN i 125 GLN ** l 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 58 ASN n 65 GLN ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 HIS p 18 GLN ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 2 ASN t 19 HIS C 44 ASN C 57 HIS C 85 ASN C 152 GLN E 30 GLN ** F 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 126 ASN ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 43 ASN L 104 GLN N 11 ASN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 14 GLN ** R 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 GLN S 61 ASN T 48 GLN U 39 ASN ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 15 ASN ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 41 HIS Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8539 moved from start: 0.2809 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.082 160905 Z= 0.346 Angle : 0.835 15.583 240933 Z= 0.433 Chirality : 0.040 0.378 30715 Planarity : 0.008 0.129 12796 Dihedral : 24.061 179.775 80983 Min Nonbonded Distance : 1.864 Molprobity Statistics. All-atom Clashscore : 28.06 Ramachandran Plot: Outliers : 0.79 % Allowed : 6.11 % Favored : 93.10 % Rotamer: Outliers : 0.27 % Allowed : 4.59 % Favored : 95.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.14 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.04 (0.10), residues: 5724 helix: -0.78 (0.11), residues: 1814 sheet: -2.92 (0.13), residues: 1037 loop : -0.97 (0.12), residues: 2873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.003 TRP D 80 HIS 0.014 0.002 HIS C 52 PHE 0.032 0.003 PHE q 36 TYR 0.030 0.003 TYR h 85 ARG 0.017 0.001 ARG g 91 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2121 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 2108 time to evaluate : 6.159 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 26 MET cc_start: 0.7472 (mpp) cc_final: 0.7014 (mpp) REVERT: b 29 PHE cc_start: 0.7342 (m-80) cc_final: 0.6996 (m-80) REVERT: b 40 ILE cc_start: 0.9076 (mt) cc_final: 0.8829 (mt) REVERT: b 67 LEU cc_start: 0.8333 (mp) cc_final: 0.8109 (mt) REVERT: b 88 GLN cc_start: 0.7605 (tp-100) cc_final: 0.7334 (tp-100) REVERT: b 89 PHE cc_start: 0.7367 (m-80) cc_final: 0.6670 (m-80) REVERT: b 90 PHE cc_start: 0.9058 (p90) cc_final: 0.8711 (p90) REVERT: b 156 LEU cc_start: 0.8826 (mm) cc_final: 0.8623 (mm) REVERT: b 161 PHE cc_start: 0.6532 (t80) cc_final: 0.6321 (t80) REVERT: b 183 PHE cc_start: 0.7400 (p90) cc_final: 0.7046 (p90) REVERT: b 221 ARG cc_start: 0.9314 (mtp-110) cc_final: 0.8818 (ttm110) REVERT: c 57 GLU cc_start: 0.9366 (mt-10) cc_final: 0.8975 (mp0) REVERT: c 78 LYS cc_start: 0.7494 (tttt) cc_final: 0.7286 (pptt) REVERT: c 99 GLN cc_start: 0.8826 (tp-100) cc_final: 0.8311 (tp-100) REVERT: c 114 LEU cc_start: 0.9697 (mm) cc_final: 0.9218 (mm) REVERT: c 126 ARG cc_start: 0.8889 (mtt180) cc_final: 0.8332 (mpt-90) REVERT: c 160 GLU cc_start: 0.8339 (tp30) cc_final: 0.8033 (tp30) REVERT: c 175 HIS cc_start: 0.8306 (m90) cc_final: 0.7930 (m90) REVERT: c 177 LEU cc_start: 0.9068 (mm) cc_final: 0.8832 (mm) REVERT: d 35 GLN cc_start: 0.9062 (mt0) cc_final: 0.8828 (mp10) REVERT: d 59 LYS cc_start: 0.9449 (tttt) cc_final: 0.9012 (tmtt) REVERT: d 63 ILE cc_start: 0.9071 (mt) cc_final: 0.8672 (mm) REVERT: d 176 LYS cc_start: 0.8331 (mttt) cc_final: 0.8111 (tttt) REVERT: d 195 ASN cc_start: 0.8459 (t0) cc_final: 0.8230 (t0) REVERT: d 203 TYR cc_start: 0.7816 (m-80) cc_final: 0.6841 (m-80) REVERT: e 131 ASN cc_start: 0.7988 (m-40) cc_final: 0.7435 (m-40) REVERT: e 158 LYS cc_start: 0.9464 (mppt) cc_final: 0.9261 (mmtt) REVERT: f 1 MET cc_start: 0.7633 (mtm) cc_final: 0.7220 (ttp) REVERT: f 4 TYR cc_start: 0.9144 (m-80) cc_final: 0.7963 (m-80) REVERT: f 5 GLU cc_start: 0.8710 (mp0) cc_final: 0.8045 (mp0) REVERT: f 6 ILE cc_start: 0.9273 (mm) cc_final: 0.9044 (mm) REVERT: f 14 GLN cc_start: 0.9122 (mt0) cc_final: 0.8792 (tm-30) REVERT: f 18 VAL cc_start: 0.8730 (t) cc_final: 0.8149 (t) REVERT: f 37 HIS cc_start: 0.8598 (m-70) cc_final: 0.8351 (m-70) REVERT: f 63 ASN cc_start: 0.9478 (m110) cc_final: 0.9265 (m110) REVERT: f 74 LEU cc_start: 0.9365 (tp) cc_final: 0.8926 (tp) REVERT: f 78 PHE cc_start: 0.9184 (m-10) cc_final: 0.8903 (m-80) REVERT: f 86 ARG cc_start: 0.8441 (ttm110) cc_final: 0.8216 (ttm-80) REVERT: f 89 VAL cc_start: 0.9215 (m) cc_final: 0.8977 (m) REVERT: g 37 THR cc_start: 0.9178 (t) cc_final: 0.8889 (p) REVERT: g 77 ARG cc_start: 0.6594 (ttt90) cc_final: 0.5902 (ttm-80) REVERT: g 100 MET cc_start: 0.9553 (ptm) cc_final: 0.9044 (tmm) REVERT: g 110 ARG cc_start: 0.8634 (ttt180) cc_final: 0.8258 (tmm160) REVERT: g 132 THR cc_start: 0.9261 (m) cc_final: 0.8880 (p) REVERT: h 63 LYS cc_start: 0.9423 (tttp) cc_final: 0.9193 (ttmt) REVERT: h 65 PHE cc_start: 0.8543 (t80) cc_final: 0.8102 (t80) REVERT: h 85 TYR cc_start: 0.9054 (m-10) cc_final: 0.8820 (m-10) REVERT: h 95 MET cc_start: 0.9510 (mtp) cc_final: 0.9021 (ttm) REVERT: h 102 VAL cc_start: 0.8782 (t) cc_final: 0.8392 (p) REVERT: i 35 GLU cc_start: 0.8578 (mm-30) cc_final: 0.8370 (mm-30) REVERT: i 72 SER cc_start: 0.8768 (t) cc_final: 0.8439 (p) REVERT: i 86 LEU cc_start: 0.9325 (mp) cc_final: 0.8988 (tp) REVERT: i 93 LEU cc_start: 0.9454 (mt) cc_final: 0.8966 (tt) REVERT: j 6 ILE cc_start: 0.8847 (mt) cc_final: 0.8595 (pt) REVERT: j 8 ILE cc_start: 0.7960 (mm) cc_final: 0.7526 (mm) REVERT: j 46 LYS cc_start: 0.7447 (mttt) cc_final: 0.6853 (mptt) REVERT: j 68 ARG cc_start: 0.9121 (mtt180) cc_final: 0.8734 (mtt180) REVERT: j 97 ASP cc_start: 0.9450 (t0) cc_final: 0.8554 (t0) REVERT: k 23 HIS cc_start: 0.9042 (t70) cc_final: 0.8639 (t-170) REVERT: k 43 TRP cc_start: 0.7650 (p-90) cc_final: 0.7167 (p-90) REVERT: k 45 THR cc_start: 0.8777 (p) cc_final: 0.8336 (p) REVERT: k 51 PHE cc_start: 0.8242 (m-10) cc_final: 0.7922 (m-80) REVERT: k 68 ARG cc_start: 0.8699 (mtp180) cc_final: 0.8404 (mmt180) REVERT: k 78 ILE cc_start: 0.9268 (mp) cc_final: 0.9024 (mp) REVERT: k 80 ASN cc_start: 0.8409 (p0) cc_final: 0.7728 (p0) REVERT: k 92 ARG cc_start: 0.7466 (ttt90) cc_final: 0.7141 (ttt90) REVERT: l 9 LYS cc_start: 0.9452 (tmtt) cc_final: 0.9108 (tmtt) REVERT: l 28 GLN cc_start: 0.8885 (mp10) cc_final: 0.8532 (mp10) REVERT: l 60 PHE cc_start: 0.9295 (m-80) cc_final: 0.9093 (m-80) REVERT: l 65 TYR cc_start: 0.8350 (t80) cc_final: 0.8130 (t80) REVERT: l 71 HIS cc_start: 0.8910 (p90) cc_final: 0.8590 (p90) REVERT: l 81 ILE cc_start: 0.8728 (mm) cc_final: 0.8415 (mm) REVERT: m 7 ASN cc_start: 0.7651 (m110) cc_final: 0.7440 (m-40) REVERT: m 22 TYR cc_start: 0.8888 (t80) cc_final: 0.8605 (t80) REVERT: m 33 LEU cc_start: 0.6811 (mt) cc_final: 0.6475 (pp) REVERT: m 54 THR cc_start: 0.8301 (p) cc_final: 0.8100 (p) REVERT: n 5 MET cc_start: 0.7570 (mmm) cc_final: 0.6986 (mmp) REVERT: n 23 ARG cc_start: 0.9133 (mtp180) cc_final: 0.8928 (tpm170) REVERT: n 41 TRP cc_start: 0.9239 (t-100) cc_final: 0.8698 (t60) REVERT: n 70 HIS cc_start: 0.8865 (m-70) cc_final: 0.8278 (m-70) REVERT: n 79 SER cc_start: 0.8607 (t) cc_final: 0.8342 (t) REVERT: o 10 ILE cc_start: 0.8990 (mm) cc_final: 0.8657 (tp) REVERT: o 35 ILE cc_start: 0.9311 (mt) cc_final: 0.9093 (mt) REVERT: o 57 ARG cc_start: 0.9294 (ttm170) cc_final: 0.8870 (tmm-80) REVERT: o 62 ARG cc_start: 0.9701 (ttp-170) cc_final: 0.9487 (ttp-110) REVERT: o 69 LEU cc_start: 0.9202 (tp) cc_final: 0.8940 (tp) REVERT: p 16 PHE cc_start: 0.8187 (t80) cc_final: 0.7913 (t80) REVERT: p 17 TYR cc_start: 0.9161 (m-80) cc_final: 0.8858 (m-80) REVERT: p 34 GLU cc_start: 0.8969 (pt0) cc_final: 0.8693 (pp20) REVERT: p 38 PHE cc_start: 0.8541 (p90) cc_final: 0.8157 (p90) REVERT: p 77 GLU cc_start: 0.9335 (mt-10) cc_final: 0.8967 (tp30) REVERT: q 10 ARG cc_start: 0.9060 (tmm-80) cc_final: 0.8707 (tmm-80) REVERT: q 16 MET cc_start: 0.8084 (ptm) cc_final: 0.7872 (mmm) REVERT: r 22 TYR cc_start: 0.7405 (p90) cc_final: 0.6758 (p90) REVERT: r 31 TYR cc_start: 0.8786 (m-80) cc_final: 0.8430 (m-80) REVERT: r 49 LYS cc_start: 0.9010 (ptpp) cc_final: 0.8177 (tppt) REVERT: r 52 ARG cc_start: 0.8956 (mtm-85) cc_final: 0.8496 (mtm-85) REVERT: r 53 GLN cc_start: 0.9256 (mt0) cc_final: 0.9011 (mt0) REVERT: r 60 ARG cc_start: 0.8885 (mtp85) cc_final: 0.8669 (mtp85) REVERT: r 69 TYR cc_start: 0.7972 (m-80) cc_final: 0.7411 (m-80) REVERT: r 72 ARG cc_start: 0.8764 (mmm160) cc_final: 0.8552 (tpt90) REVERT: s 52 ASN cc_start: 0.9107 (p0) cc_final: 0.8879 (m-40) REVERT: s 65 MET cc_start: 0.8033 (mpp) cc_final: 0.7754 (mpp) REVERT: s 69 LYS cc_start: 0.8026 (mppt) cc_final: 0.7651 (mtmm) REVERT: s 79 TYR cc_start: 0.8639 (p90) cc_final: 0.7915 (p90) REVERT: s 80 ARG cc_start: 0.8948 (mmt90) cc_final: 0.8338 (mtm-85) REVERT: t 20 ASN cc_start: 0.8777 (t0) cc_final: 0.8533 (t0) REVERT: t 27 MET cc_start: 0.9352 (mpp) cc_final: 0.9128 (mpp) REVERT: t 30 PHE cc_start: 0.9535 (m-80) cc_final: 0.9324 (m-10) REVERT: t 42 ASP cc_start: 0.6366 (t0) cc_final: 0.5925 (p0) REVERT: t 43 LYS cc_start: 0.8733 (pttt) cc_final: 0.8505 (ptpt) REVERT: t 53 MET cc_start: 0.9242 (ppp) cc_final: 0.8724 (ppp) REVERT: u 6 ARG cc_start: 0.7643 (mtm-85) cc_final: 0.7365 (tmm-80) REVERT: u 38 GLU cc_start: 0.6716 (tp30) cc_final: 0.6418 (tp30) REVERT: C 34 GLU cc_start: 0.8236 (pp20) cc_final: 0.7530 (pp20) REVERT: C 99 GLU cc_start: 0.8542 (tm-30) cc_final: 0.8323 (tm-30) REVERT: C 131 MET cc_start: 0.9579 (mtm) cc_final: 0.9294 (mtm) REVERT: C 145 MET cc_start: 0.9055 (mmt) cc_final: 0.8407 (mtp) REVERT: C 182 LYS cc_start: 0.9461 (mtpp) cc_final: 0.9039 (tptt) REVERT: C 184 GLU cc_start: 0.8793 (mt-10) cc_final: 0.8328 (tp30) REVERT: D 8 LYS cc_start: 0.9188 (tttt) cc_final: 0.8845 (ttpt) REVERT: D 11 MET cc_start: 0.8351 (mtp) cc_final: 0.7639 (ttt) REVERT: D 90 PHE cc_start: 0.9132 (m-80) cc_final: 0.8557 (m-80) REVERT: D 100 LEU cc_start: 0.9511 (mp) cc_final: 0.9309 (tp) REVERT: D 127 PHE cc_start: 0.7851 (m-80) cc_final: 0.7250 (m-80) REVERT: D 164 GLN cc_start: 0.9013 (tp-100) cc_final: 0.8761 (tp-100) REVERT: D 165 MET cc_start: 0.9323 (ppp) cc_final: 0.8753 (ppp) REVERT: D 168 GLU cc_start: 0.8958 (tm-30) cc_final: 0.8655 (mp0) REVERT: D 172 VAL cc_start: 0.8636 (t) cc_final: 0.8339 (p) REVERT: D 173 GLN cc_start: 0.7531 (pt0) cc_final: 0.7199 (pt0) REVERT: D 174 SER cc_start: 0.8155 (m) cc_final: 0.7824 (t) REVERT: D 201 LEU cc_start: 0.8995 (mt) cc_final: 0.8715 (mt) REVERT: E 1 MET cc_start: 0.7906 (mtm) cc_final: 0.7326 (mtt) REVERT: E 12 LEU cc_start: 0.8116 (mt) cc_final: 0.7717 (mp) REVERT: E 22 ASP cc_start: 0.8614 (m-30) cc_final: 0.7857 (p0) REVERT: E 41 GLN cc_start: 0.9236 (tt0) cc_final: 0.8945 (tt0) REVERT: E 74 LYS cc_start: 0.9450 (mtmt) cc_final: 0.9057 (mtpp) REVERT: E 97 ASN cc_start: 0.9167 (m-40) cc_final: 0.8964 (m-40) REVERT: E 101 TYR cc_start: 0.9023 (t80) cc_final: 0.8775 (t80) REVERT: E 111 GLU cc_start: 0.9617 (tp30) cc_final: 0.9038 (tm-30) REVERT: E 112 LEU cc_start: 0.9537 (mt) cc_final: 0.9310 (tp) REVERT: E 115 GLN cc_start: 0.9554 (tp40) cc_final: 0.9272 (tm-30) REVERT: E 147 LEU cc_start: 0.9151 (tt) cc_final: 0.8787 (tp) REVERT: E 163 ASN cc_start: 0.8525 (t0) cc_final: 0.7628 (t0) REVERT: E 184 ASP cc_start: 0.8708 (m-30) cc_final: 0.8411 (m-30) REVERT: F 25 MET cc_start: 0.8858 (mmp) cc_final: 0.8415 (mmt) REVERT: F 26 GLN cc_start: 0.8168 (mt0) cc_final: 0.7603 (mm110) REVERT: F 71 LYS cc_start: 0.9605 (tttt) cc_final: 0.9385 (mmtm) REVERT: F 90 LEU cc_start: 0.8506 (tp) cc_final: 0.8092 (tp) REVERT: F 93 GLU cc_start: 0.9122 (pp20) cc_final: 0.8797 (pm20) REVERT: F 95 MET cc_start: 0.7393 (ptt) cc_final: 0.7189 (ptm) REVERT: F 97 GLU cc_start: 0.9081 (tp30) cc_final: 0.8550 (mt-10) REVERT: F 112 ASP cc_start: 0.8223 (m-30) cc_final: 0.7416 (m-30) REVERT: F 129 MET cc_start: 0.9223 (ptp) cc_final: 0.8791 (pmm) REVERT: G 41 GLU cc_start: 0.9225 (mm-30) cc_final: 0.8943 (mm-30) REVERT: G 47 ASN cc_start: 0.8839 (m-40) cc_final: 0.8623 (p0) REVERT: G 50 THR cc_start: 0.8465 (m) cc_final: 0.8133 (m) REVERT: G 84 LYS cc_start: 0.9280 (mmtt) cc_final: 0.9010 (mmtm) REVERT: G 93 TYR cc_start: 0.7702 (m-80) cc_final: 0.7316 (m-80) REVERT: G 94 ARG cc_start: 0.9078 (mmt-90) cc_final: 0.8870 (ttp80) REVERT: G 110 HIS cc_start: 0.7914 (p90) cc_final: 0.7451 (p90) REVERT: G 116 LEU cc_start: 0.8925 (mm) cc_final: 0.8477 (tp) REVERT: G 120 ILE cc_start: 0.8072 (mp) cc_final: 0.7660 (mp) REVERT: G 127 GLN cc_start: 0.9328 (tp-100) cc_final: 0.9071 (tp-100) REVERT: G 172 GLU cc_start: 0.8389 (mp0) cc_final: 0.8185 (mp0) REVERT: I 8 VAL cc_start: 0.6708 (m) cc_final: 0.6487 (m) REVERT: I 38 CYS cc_start: 0.6743 (p) cc_final: 0.6541 (p) REVERT: J 14 ASP cc_start: 0.8946 (t0) cc_final: 0.8658 (t0) REVERT: J 15 TRP cc_start: 0.9363 (m100) cc_final: 0.8949 (m-10) REVERT: J 35 ARG cc_start: 0.7857 (mmt90) cc_final: 0.7510 (mmm-85) REVERT: J 52 ASP cc_start: 0.8507 (m-30) cc_final: 0.7872 (m-30) REVERT: J 71 ASP cc_start: 0.8403 (m-30) cc_final: 0.8137 (m-30) REVERT: J 74 TYR cc_start: 0.8916 (m-80) cc_final: 0.8711 (m-10) REVERT: J 91 GLU cc_start: 0.9532 (tm-30) cc_final: 0.9282 (tm-30) REVERT: J 98 GLU cc_start: 0.9357 (mp0) cc_final: 0.8940 (pm20) REVERT: J 108 MET cc_start: 0.9161 (mtm) cc_final: 0.8833 (ttp) REVERT: J 116 ARG cc_start: 0.9259 (mtm-85) cc_final: 0.8909 (mtt180) REVERT: J 132 HIS cc_start: 0.9301 (m-70) cc_final: 0.8888 (m-70) REVERT: J 141 ASP cc_start: 0.9053 (m-30) cc_final: 0.8800 (t70) REVERT: K 14 SER cc_start: 0.8302 (p) cc_final: 0.7447 (p) REVERT: K 17 ARG cc_start: 0.8868 (mmm-85) cc_final: 0.8521 (mmm-85) REVERT: K 20 MET cc_start: 0.8958 (ttp) cc_final: 0.8493 (ttp) REVERT: K 67 LYS cc_start: 0.8752 (tptt) cc_final: 0.8193 (ttmm) REVERT: K 71 ARG cc_start: 0.8376 (mmp80) cc_final: 0.8173 (mmp80) REVERT: K 84 CYS cc_start: 0.9590 (p) cc_final: 0.9248 (p) REVERT: K 87 LEU cc_start: 0.8537 (tp) cc_final: 0.8002 (tt) REVERT: L 79 LEU cc_start: 0.9293 (mt) cc_final: 0.8995 (mt) REVERT: L 125 LEU cc_start: 0.8943 (mp) cc_final: 0.8268 (tt) REVERT: M 20 LEU cc_start: 0.9223 (mm) cc_final: 0.9012 (mm) REVERT: M 30 SER cc_start: 0.9630 (m) cc_final: 0.9302 (p) REVERT: M 31 PHE cc_start: 0.9023 (m-80) cc_final: 0.8816 (m-80) REVERT: M 47 GLU cc_start: 0.9230 (mm-30) cc_final: 0.8884 (tp30) REVERT: M 73 ILE cc_start: 0.9393 (tp) cc_final: 0.9145 (tp) REVERT: M 90 GLU cc_start: 0.9179 (pt0) cc_final: 0.8895 (pt0) REVERT: M 119 LEU cc_start: 0.9331 (mm) cc_final: 0.9092 (mm) REVERT: M 135 VAL cc_start: 0.8414 (t) cc_final: 0.8129 (t) REVERT: M 136 MET cc_start: 0.7706 (ppp) cc_final: 0.7432 (ppp) REVERT: N 18 GLN cc_start: 0.9168 (pt0) cc_final: 0.8946 (tm-30) REVERT: N 23 ASN cc_start: 0.8973 (m-40) cc_final: 0.8626 (t0) REVERT: N 30 ARG cc_start: 0.9455 (ttm-80) cc_final: 0.9106 (ttm110) REVERT: N 79 LEU cc_start: 0.9605 (mm) cc_final: 0.9279 (mm) REVERT: N 83 LEU cc_start: 0.9100 (mt) cc_final: 0.8450 (mt) REVERT: O 4 LYS cc_start: 0.9159 (ttmm) cc_final: 0.8819 (ttpp) REVERT: O 7 ARG cc_start: 0.8228 (ptt90) cc_final: 0.7580 (ptm-80) REVERT: O 16 ARG cc_start: 0.9402 (mmt-90) cc_final: 0.9017 (mmp80) REVERT: O 19 GLN cc_start: 0.9285 (pt0) cc_final: 0.9019 (pp30) REVERT: O 26 LEU cc_start: 0.9177 (tp) cc_final: 0.8807 (tp) REVERT: O 27 VAL cc_start: 0.7368 (p) cc_final: 0.6706 (p) REVERT: O 30 ARG cc_start: 0.8235 (ttt180) cc_final: 0.7120 (ptm-80) REVERT: O 34 HIS cc_start: 0.9157 (m-70) cc_final: 0.8608 (m90) REVERT: O 48 LEU cc_start: 0.7653 (mt) cc_final: 0.6995 (mp) REVERT: O 49 VAL cc_start: 0.6501 (t) cc_final: 0.6174 (t) REVERT: O 55 GLU cc_start: 0.7044 (pt0) cc_final: 0.6501 (pt0) REVERT: O 85 LYS cc_start: 0.8352 (mmmt) cc_final: 0.8070 (ttpt) REVERT: O 92 PHE cc_start: 0.8738 (t80) cc_final: 0.8424 (t80) REVERT: P 6 GLN cc_start: 0.9212 (tt0) cc_final: 0.8815 (tm-30) REVERT: P 36 LYS cc_start: 0.9146 (mmtp) cc_final: 0.8813 (mppt) REVERT: P 50 ARG cc_start: 0.8017 (ttt90) cc_final: 0.7738 (tpt-90) REVERT: P 55 HIS cc_start: 0.9145 (m-70) cc_final: 0.8761 (m170) REVERT: P 61 ARG cc_start: 0.8738 (tpt90) cc_final: 0.8075 (tpt90) REVERT: P 96 LEU cc_start: 0.9135 (mt) cc_final: 0.8912 (mt) REVERT: P 98 TYR cc_start: 0.8988 (p90) cc_final: 0.8771 (p90) REVERT: Q 23 TYR cc_start: 0.9195 (m-80) cc_final: 0.8674 (m-80) REVERT: Q 35 PHE cc_start: 0.9584 (t80) cc_final: 0.9087 (t80) REVERT: Q 44 TYR cc_start: 0.8999 (m-10) cc_final: 0.8769 (m-80) REVERT: Q 58 GLN cc_start: 0.9505 (pt0) cc_final: 0.9236 (pp30) REVERT: R 2 TYR cc_start: 0.9320 (p90) cc_final: 0.8897 (p90) REVERT: R 12 HIS cc_start: 0.8942 (m-70) cc_final: 0.8647 (m-70) REVERT: R 45 GLU cc_start: 0.8638 (tp30) cc_final: 0.8249 (pm20) REVERT: R 53 PHE cc_start: 0.8138 (m-10) cc_final: 0.7670 (m-80) REVERT: R 85 LYS cc_start: 0.9293 (ttpt) cc_final: 0.9002 (mtpt) REVERT: S 3 THR cc_start: 0.8776 (m) cc_final: 0.8523 (p) REVERT: S 13 SER cc_start: 0.8338 (t) cc_final: 0.8105 (t) REVERT: S 42 LYS cc_start: 0.9070 (ptmt) cc_final: 0.8814 (pttt) REVERT: S 94 ASP cc_start: 0.8559 (m-30) cc_final: 0.7746 (t0) REVERT: S 98 LYS cc_start: 0.9026 (mmtt) cc_final: 0.8138 (mtmm) REVERT: T 1 MET cc_start: 0.7864 (ptm) cc_final: 0.7302 (ptp) REVERT: T 11 LEU cc_start: 0.9182 (mt) cc_final: 0.8936 (mt) REVERT: T 24 MET cc_start: 0.8589 (mmp) cc_final: 0.8381 (mmt) REVERT: T 28 ASN cc_start: 0.8821 (t0) cc_final: 0.8455 (t0) REVERT: T 44 LYS cc_start: 0.8721 (tttm) cc_final: 0.8429 (tppt) REVERT: T 64 LYS cc_start: 0.9485 (mptt) cc_final: 0.9065 (pptt) REVERT: T 80 TRP cc_start: 0.9393 (p-90) cc_final: 0.9046 (p-90) REVERT: U 5 ARG cc_start: 0.9008 (ptp-170) cc_final: 0.8442 (mpp80) REVERT: V 31 TYR cc_start: 0.8791 (p90) cc_final: 0.8371 (p90) REVERT: V 34 LYS cc_start: 0.8949 (pttp) cc_final: 0.8595 (mmmt) REVERT: V 42 LEU cc_start: 0.9317 (pp) cc_final: 0.9012 (pp) REVERT: V 48 MET cc_start: 0.9181 (tpt) cc_final: 0.8933 (tpt) REVERT: V 69 GLU cc_start: 0.6876 (tt0) cc_final: 0.6170 (tp30) REVERT: V 71 LYS cc_start: 0.8531 (mmtp) cc_final: 0.8078 (mmtt) REVERT: V 72 VAL cc_start: 0.8928 (m) cc_final: 0.8354 (t) REVERT: V 75 GLN cc_start: 0.9485 (tp40) cc_final: 0.9159 (tm-30) REVERT: V 85 LYS cc_start: 0.9229 (ptpt) cc_final: 0.8965 (pttm) REVERT: V 87 GLN cc_start: 0.9495 (pt0) cc_final: 0.9190 (pt0) REVERT: W 22 PHE cc_start: 0.9241 (m-80) cc_final: 0.9028 (m-10) REVERT: W 27 VAL cc_start: 0.9145 (m) cc_final: 0.8913 (p) REVERT: W 34 VAL cc_start: 0.9751 (t) cc_final: 0.9471 (p) REVERT: W 55 LEU cc_start: 0.9373 (mp) cc_final: 0.9093 (mp) REVERT: W 56 PHE cc_start: 0.8926 (p90) cc_final: 0.8593 (p90) REVERT: W 63 VAL cc_start: 0.9267 (t) cc_final: 0.9002 (t) REVERT: X 15 ASN cc_start: 0.9485 (m-40) cc_final: 0.9044 (p0) REVERT: X 22 ASN cc_start: 0.9452 (m-40) cc_final: 0.9224 (m110) REVERT: X 36 ARG cc_start: 0.9018 (ttp-170) cc_final: 0.8336 (ttp-110) REVERT: X 69 GLU cc_start: 0.9054 (mt-10) cc_final: 0.8277 (tm-30) REVERT: Y 1 MET cc_start: 0.8552 (ppp) cc_final: 0.7862 (ppp) REVERT: Y 44 LYS cc_start: 0.9362 (ttmt) cc_final: 0.8976 (mtmm) REVERT: Z 16 LEU cc_start: 0.9607 (tt) cc_final: 0.9277 (tt) REVERT: Z 19 HIS cc_start: 0.9301 (m170) cc_final: 0.8956 (m90) REVERT: Z 23 LEU cc_start: 0.9319 (mm) cc_final: 0.8973 (tt) REVERT: Z 44 ARG cc_start: 0.9338 (mmm-85) cc_final: 0.9032 (mmm-85) REVERT: 0 30 ASP cc_start: 0.8102 (t70) cc_final: 0.7833 (t0) REVERT: 0 45 ASP cc_start: 0.8981 (t0) cc_final: 0.8550 (t70) REVERT: 1 48 TYR cc_start: 0.8759 (m-80) cc_final: 0.7813 (m-80) REVERT: 2 4 THR cc_start: 0.9236 (p) cc_final: 0.8658 (p) REVERT: 2 5 PHE cc_start: 0.8909 (t80) cc_final: 0.8709 (t80) REVERT: 2 29 GLN cc_start: 0.9302 (tt0) cc_final: 0.8879 (tt0) REVERT: 2 30 VAL cc_start: 0.9353 (t) cc_final: 0.8272 (t) REVERT: 2 33 ARG cc_start: 0.9490 (mtm-85) cc_final: 0.9038 (mtm-85) REVERT: 4 22 VAL cc_start: 0.9359 (t) cc_final: 0.9078 (t) REVERT: 4 37 GLN cc_start: 0.9036 (mt0) cc_final: 0.8136 (tt0) REVERT: 6 24 ILE cc_start: 0.9040 (OUTLIER) cc_final: 0.8687 (mp) outliers start: 13 outliers final: 5 residues processed: 2117 average time/residue: 1.3751 time to fit residues: 4919.0691 Evaluate side-chains 1695 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 1689 time to evaluate : 6.123 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1035 random chunks: chunk 522 optimal weight: 20.0000 chunk 291 optimal weight: 7.9990 chunk 782 optimal weight: 10.0000 chunk 640 optimal weight: 30.0000 chunk 259 optimal weight: 9.9990 chunk 941 optimal weight: 9.9990 chunk 1017 optimal weight: 20.0000 chunk 838 optimal weight: 8.9990 chunk 933 optimal weight: 7.9990 chunk 321 optimal weight: 10.0000 chunk 755 optimal weight: 5.9990 overall best weight: 8.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 53 GLN ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 131 ASN ** f 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 3 GLN ** h 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 19 ASN l 58 ASN n 48 GLN n 65 GLN ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 59 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 57 HIS C 89 ASN ** D 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 33 GLN J 40 HIS L 54 GLN N 11 ASN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN Q 71 ASN ** R 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 11 GLN R 18 GLN ** S 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 88 HIS X 22 ASN ** X 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8531 moved from start: 0.3236 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.103 160905 Z= 0.232 Angle : 0.694 14.056 240933 Z= 0.369 Chirality : 0.035 0.360 30715 Planarity : 0.007 0.128 12796 Dihedral : 24.091 179.386 80983 Min Nonbonded Distance : 1.923 Molprobity Statistics. All-atom Clashscore : 20.69 Ramachandran Plot: Outliers : 0.68 % Allowed : 6.81 % Favored : 92.51 % Rotamer: Outliers : 0.13 % Allowed : 3.85 % Favored : 96.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.60 (0.11), residues: 5724 helix: -0.21 (0.11), residues: 1822 sheet: -2.48 (0.14), residues: 981 loop : -0.99 (0.11), residues: 2921 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP g 102 HIS 0.010 0.002 HIS 3 42 PHE 0.034 0.002 PHE F 176 TYR 0.045 0.002 TYR b 212 ARG 0.021 0.001 ARG F 177 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2015 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 2009 time to evaluate : 6.270 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 26 MET cc_start: 0.7455 (mpp) cc_final: 0.6951 (mpp) REVERT: b 29 PHE cc_start: 0.7284 (m-80) cc_final: 0.7038 (m-80) REVERT: b 40 ILE cc_start: 0.9084 (mt) cc_final: 0.8819 (pt) REVERT: b 44 LYS cc_start: 0.9407 (mmtp) cc_final: 0.8714 (mtmt) REVERT: b 88 GLN cc_start: 0.7637 (tp-100) cc_final: 0.7310 (tp-100) REVERT: b 89 PHE cc_start: 0.7265 (m-80) cc_final: 0.6591 (m-10) REVERT: b 90 PHE cc_start: 0.8832 (p90) cc_final: 0.8632 (p90) REVERT: b 92 ASN cc_start: 0.8082 (p0) cc_final: 0.7062 (m110) REVERT: b 183 PHE cc_start: 0.7315 (p90) cc_final: 0.7034 (p90) REVERT: b 221 ARG cc_start: 0.9315 (mtp-110) cc_final: 0.8771 (ttm110) REVERT: c 55 VAL cc_start: 0.8974 (t) cc_final: 0.8702 (t) REVERT: c 57 GLU cc_start: 0.9340 (mt-10) cc_final: 0.8985 (mp0) REVERT: c 99 GLN cc_start: 0.8716 (tp-100) cc_final: 0.8328 (tp-100) REVERT: c 111 ASP cc_start: 0.9596 (t0) cc_final: 0.9294 (t0) REVERT: c 114 LEU cc_start: 0.9644 (mm) cc_final: 0.9139 (mm) REVERT: c 126 ARG cc_start: 0.8879 (mtt180) cc_final: 0.8318 (mpt-90) REVERT: c 160 GLU cc_start: 0.8206 (tp30) cc_final: 0.7953 (tp30) REVERT: c 175 HIS cc_start: 0.8216 (m90) cc_final: 0.7859 (m-70) REVERT: c 177 LEU cc_start: 0.9119 (mm) cc_final: 0.8899 (mm) REVERT: c 182 ASP cc_start: 0.8546 (t0) cc_final: 0.8311 (t0) REVERT: c 185 THR cc_start: 0.8409 (t) cc_final: 0.7846 (t) REVERT: c 198 LYS cc_start: 0.9149 (mtmt) cc_final: 0.8831 (mppt) REVERT: d 35 GLN cc_start: 0.9111 (mt0) cc_final: 0.8768 (mt0) REVERT: d 61 ARG cc_start: 0.8953 (ttp80) cc_final: 0.8580 (ttp-110) REVERT: d 103 ARG cc_start: 0.8626 (mmt180) cc_final: 0.8217 (mmp80) REVERT: e 54 GLU cc_start: 0.8473 (tm-30) cc_final: 0.8124 (tm-30) REVERT: e 131 ASN cc_start: 0.8004 (m110) cc_final: 0.7540 (m-40) REVERT: e 146 MET cc_start: 0.8246 (tmm) cc_final: 0.7676 (tmm) REVERT: e 147 ASN cc_start: 0.9238 (t0) cc_final: 0.8958 (t0) REVERT: f 4 TYR cc_start: 0.8683 (m-80) cc_final: 0.7864 (m-80) REVERT: f 5 GLU cc_start: 0.8871 (mp0) cc_final: 0.8176 (mp0) REVERT: f 71 ILE cc_start: 0.8189 (pt) cc_final: 0.7880 (pt) REVERT: f 93 LYS cc_start: 0.5953 (ttmt) cc_final: 0.5541 (mttt) REVERT: g 37 THR cc_start: 0.9085 (t) cc_final: 0.8669 (p) REVERT: g 77 ARG cc_start: 0.6688 (ttt90) cc_final: 0.6022 (ttm-80) REVERT: g 100 MET cc_start: 0.9627 (ptm) cc_final: 0.9003 (tmm) REVERT: g 132 THR cc_start: 0.9337 (m) cc_final: 0.8895 (p) REVERT: g 143 MET cc_start: 0.9452 (ptp) cc_final: 0.9097 (ptp) REVERT: h 17 GLN cc_start: 0.8922 (mm110) cc_final: 0.8705 (mm110) REVERT: h 33 VAL cc_start: 0.9488 (t) cc_final: 0.8781 (t) REVERT: h 48 PHE cc_start: 0.8748 (p90) cc_final: 0.8542 (p90) REVERT: h 57 GLU cc_start: 0.8221 (tp30) cc_final: 0.7904 (tp30) REVERT: h 63 LYS cc_start: 0.9361 (tttp) cc_final: 0.9071 (ttmt) REVERT: h 65 PHE cc_start: 0.8538 (t80) cc_final: 0.8183 (t80) REVERT: h 70 VAL cc_start: 0.8560 (t) cc_final: 0.8061 (t) REVERT: h 85 TYR cc_start: 0.9015 (m-10) cc_final: 0.8756 (m-10) REVERT: h 95 MET cc_start: 0.9547 (mtp) cc_final: 0.9052 (ttp) REVERT: h 102 VAL cc_start: 0.8858 (t) cc_final: 0.8643 (p) REVERT: i 59 LYS cc_start: 0.8520 (mppt) cc_final: 0.8301 (mmtp) REVERT: i 72 SER cc_start: 0.8635 (t) cc_final: 0.8416 (p) REVERT: i 80 HIS cc_start: 0.9005 (t-170) cc_final: 0.8678 (t-170) REVERT: i 93 LEU cc_start: 0.9443 (mt) cc_final: 0.9177 (mt) REVERT: i 117 LEU cc_start: 0.9208 (mt) cc_final: 0.8999 (mt) REVERT: i 118 ARG cc_start: 0.9356 (mmp80) cc_final: 0.8936 (mmp-170) REVERT: j 8 ILE cc_start: 0.8119 (mm) cc_final: 0.7759 (mm) REVERT: j 46 LYS cc_start: 0.7415 (mttt) cc_final: 0.6754 (mptt) REVERT: j 47 GLU cc_start: 0.8862 (mm-30) cc_final: 0.8513 (mm-30) REVERT: j 48 ARG cc_start: 0.8387 (ttm170) cc_final: 0.8180 (ttm170) REVERT: j 68 ARG cc_start: 0.9039 (mtt180) cc_final: 0.8713 (mtt180) REVERT: j 97 ASP cc_start: 0.9252 (t0) cc_final: 0.8611 (t0) REVERT: j 99 GLN cc_start: 0.9067 (mm110) cc_final: 0.8462 (mm110) REVERT: k 43 TRP cc_start: 0.7839 (p-90) cc_final: 0.7326 (p-90) REVERT: k 45 THR cc_start: 0.8760 (p) cc_final: 0.8380 (p) REVERT: k 68 ARG cc_start: 0.8812 (mtp180) cc_final: 0.8588 (mmt180) REVERT: k 80 ASN cc_start: 0.8261 (p0) cc_final: 0.8025 (p0) REVERT: l 2 THR cc_start: 0.8490 (p) cc_final: 0.8170 (p) REVERT: l 5 GLN cc_start: 0.8576 (mt0) cc_final: 0.7973 (mt0) REVERT: l 9 LYS cc_start: 0.9173 (tmtt) cc_final: 0.8641 (tmtt) REVERT: l 28 GLN cc_start: 0.8858 (mp10) cc_final: 0.8657 (mp10) REVERT: l 37 TYR cc_start: 0.9007 (p90) cc_final: 0.8776 (p90) REVERT: l 71 HIS cc_start: 0.8885 (p90) cc_final: 0.8568 (p90) REVERT: m 22 TYR cc_start: 0.8951 (t80) cc_final: 0.8510 (t80) REVERT: n 5 MET cc_start: 0.7257 (mmm) cc_final: 0.6869 (mmp) REVERT: n 41 TRP cc_start: 0.9211 (t-100) cc_final: 0.8663 (t60) REVERT: n 70 HIS cc_start: 0.8772 (m-70) cc_final: 0.8228 (m-70) REVERT: n 79 SER cc_start: 0.8738 (t) cc_final: 0.8501 (t) REVERT: o 10 ILE cc_start: 0.8968 (mm) cc_final: 0.8575 (tp) REVERT: o 14 PHE cc_start: 0.8940 (m-80) cc_final: 0.8563 (m-80) REVERT: o 57 ARG cc_start: 0.9212 (ttm170) cc_final: 0.8663 (ttp80) REVERT: o 61 GLN cc_start: 0.9453 (tt0) cc_final: 0.9235 (mt0) REVERT: o 83 ARG cc_start: 0.8518 (ttp-170) cc_final: 0.7869 (tpt90) REVERT: p 1 MET cc_start: 0.6065 (mtm) cc_final: 0.4568 (mmp) REVERT: p 17 TYR cc_start: 0.8948 (m-80) cc_final: 0.8668 (m-80) REVERT: p 34 GLU cc_start: 0.8980 (pt0) cc_final: 0.8743 (pp20) REVERT: p 38 PHE cc_start: 0.8437 (p90) cc_final: 0.8109 (p90) REVERT: p 40 ASN cc_start: 0.9110 (t0) cc_final: 0.8906 (t0) REVERT: p 77 GLU cc_start: 0.9278 (mt-10) cc_final: 0.8959 (tp30) REVERT: q 16 MET cc_start: 0.8143 (ptm) cc_final: 0.7869 (mmm) REVERT: q 27 PHE cc_start: 0.9107 (t80) cc_final: 0.8835 (t80) REVERT: r 22 TYR cc_start: 0.7925 (p90) cc_final: 0.7589 (p90) REVERT: r 31 TYR cc_start: 0.8733 (m-80) cc_final: 0.8369 (m-80) REVERT: r 49 LYS cc_start: 0.8926 (ptpp) cc_final: 0.8175 (tppt) REVERT: r 50 TYR cc_start: 0.9031 (m-80) cc_final: 0.8180 (m-80) REVERT: r 53 GLN cc_start: 0.9229 (mt0) cc_final: 0.8803 (mt0) REVERT: r 60 ARG cc_start: 0.9026 (mtp85) cc_final: 0.8626 (mmm-85) REVERT: r 62 ARG cc_start: 0.8906 (mtt180) cc_final: 0.8331 (mtt90) REVERT: r 65 SER cc_start: 0.7929 (t) cc_final: 0.7602 (t) REVERT: r 69 TYR cc_start: 0.8245 (m-80) cc_final: 0.6911 (m-80) REVERT: s 79 TYR cc_start: 0.8535 (p90) cc_final: 0.7762 (p90) REVERT: s 80 ARG cc_start: 0.8912 (mmt90) cc_final: 0.8239 (mtm-85) REVERT: t 20 ASN cc_start: 0.8690 (t0) cc_final: 0.8415 (t0) REVERT: t 26 MET cc_start: 0.9544 (ptp) cc_final: 0.8952 (tmm) REVERT: t 27 MET cc_start: 0.9294 (mpp) cc_final: 0.8981 (mpp) REVERT: t 29 THR cc_start: 0.8722 (p) cc_final: 0.8430 (p) REVERT: t 42 ASP cc_start: 0.6347 (t0) cc_final: 0.5976 (p0) REVERT: t 53 MET cc_start: 0.9172 (ppp) cc_final: 0.8688 (ppp) REVERT: t 58 ASP cc_start: 0.8178 (t0) cc_final: 0.7937 (t70) REVERT: t 81 GLN cc_start: 0.9134 (mm-40) cc_final: 0.8449 (mm-40) REVERT: u 33 ARG cc_start: 0.7958 (mtm-85) cc_final: 0.7729 (ttp-170) REVERT: u 37 TYR cc_start: 0.8259 (t80) cc_final: 0.7970 (t80) REVERT: C 99 GLU cc_start: 0.8598 (tm-30) cc_final: 0.8287 (tm-30) REVERT: C 131 MET cc_start: 0.9578 (mtm) cc_final: 0.9300 (mtm) REVERT: C 145 MET cc_start: 0.8827 (mmt) cc_final: 0.8455 (mtp) REVERT: C 182 LYS cc_start: 0.9366 (mtpp) cc_final: 0.8962 (ttmm) REVERT: C 184 GLU cc_start: 0.8782 (mt-10) cc_final: 0.8318 (tp30) REVERT: D 11 MET cc_start: 0.8317 (mtp) cc_final: 0.7901 (mtp) REVERT: D 64 GLU cc_start: 0.9546 (mt-10) cc_final: 0.9315 (mm-30) REVERT: D 100 LEU cc_start: 0.9530 (mp) cc_final: 0.9220 (tp) REVERT: D 118 PHE cc_start: 0.8965 (t80) cc_final: 0.8652 (t80) REVERT: D 127 PHE cc_start: 0.7730 (m-80) cc_final: 0.7195 (m-80) REVERT: D 148 GLN cc_start: 0.8586 (mp10) cc_final: 0.8322 (mp10) REVERT: D 165 MET cc_start: 0.9325 (ppp) cc_final: 0.8765 (ppp) REVERT: D 168 GLU cc_start: 0.9054 (tm-30) cc_final: 0.8552 (mp0) REVERT: D 174 SER cc_start: 0.7897 (m) cc_final: 0.7690 (t) REVERT: E 12 LEU cc_start: 0.8271 (mt) cc_final: 0.7831 (mp) REVERT: E 41 GLN cc_start: 0.9260 (tt0) cc_final: 0.9026 (tt0) REVERT: E 74 LYS cc_start: 0.9421 (mtmt) cc_final: 0.9038 (mtpp) REVERT: E 97 ASN cc_start: 0.9197 (m-40) cc_final: 0.8994 (m-40) REVERT: E 100 MET cc_start: 0.8417 (mtt) cc_final: 0.8145 (mtt) REVERT: E 111 GLU cc_start: 0.9611 (tp30) cc_final: 0.9015 (tm-30) REVERT: E 112 LEU cc_start: 0.9511 (mt) cc_final: 0.9273 (mm) REVERT: E 115 GLN cc_start: 0.9554 (tp40) cc_final: 0.9286 (tm-30) REVERT: E 147 LEU cc_start: 0.9117 (tt) cc_final: 0.8812 (tp) REVERT: E 163 ASN cc_start: 0.8494 (t0) cc_final: 0.7383 (m-40) REVERT: F 25 MET cc_start: 0.8766 (mmp) cc_final: 0.8210 (mmt) REVERT: F 26 GLN cc_start: 0.8273 (mt0) cc_final: 0.7406 (tp40) REVERT: F 60 SER cc_start: 0.8008 (p) cc_final: 0.7731 (p) REVERT: F 71 LYS cc_start: 0.9587 (tttt) cc_final: 0.9317 (mmtm) REVERT: F 90 LEU cc_start: 0.8583 (tp) cc_final: 0.8231 (tp) REVERT: F 95 MET cc_start: 0.7620 (ptt) cc_final: 0.7341 (ptm) REVERT: F 129 MET cc_start: 0.9117 (ptp) cc_final: 0.8745 (pmm) REVERT: F 137 PHE cc_start: 0.9460 (m-80) cc_final: 0.9230 (m-80) REVERT: F 164 GLU cc_start: 0.8974 (pt0) cc_final: 0.8711 (pt0) REVERT: F 174 PHE cc_start: 0.7100 (m-10) cc_final: 0.6775 (m-10) REVERT: G 32 LEU cc_start: 0.9178 (mt) cc_final: 0.8845 (mt) REVERT: G 41 GLU cc_start: 0.9316 (mm-30) cc_final: 0.9111 (mm-30) REVERT: G 47 ASN cc_start: 0.8810 (m-40) cc_final: 0.8581 (p0) REVERT: G 74 MET cc_start: 0.8572 (mtp) cc_final: 0.8343 (mtp) REVERT: G 84 LYS cc_start: 0.9372 (mmtt) cc_final: 0.9004 (mmtm) REVERT: G 94 ARG cc_start: 0.8995 (mmt-90) cc_final: 0.8755 (ttp80) REVERT: G 110 HIS cc_start: 0.7719 (p90) cc_final: 0.7148 (p90) REVERT: G 116 LEU cc_start: 0.8838 (mm) cc_final: 0.8279 (tp) REVERT: G 120 ILE cc_start: 0.8076 (mp) cc_final: 0.7596 (mp) REVERT: G 127 GLN cc_start: 0.9322 (tp-100) cc_final: 0.9021 (tp-100) REVERT: G 156 TYR cc_start: 0.9106 (m-80) cc_final: 0.8687 (m-10) REVERT: G 163 TYR cc_start: 0.8772 (m-80) cc_final: 0.8391 (m-80) REVERT: G 172 GLU cc_start: 0.8393 (mp0) cc_final: 0.8162 (mp0) REVERT: I 38 CYS cc_start: 0.6457 (p) cc_final: 0.6199 (p) REVERT: I 116 MET cc_start: 0.3997 (tpt) cc_final: 0.2556 (tpt) REVERT: H 33 GLN cc_start: 0.9062 (mm110) cc_final: 0.8834 (mm-40) REVERT: J 14 ASP cc_start: 0.9145 (t0) cc_final: 0.8876 (t0) REVERT: J 15 TRP cc_start: 0.9417 (m100) cc_final: 0.8986 (m-10) REVERT: J 35 ARG cc_start: 0.8048 (mmt90) cc_final: 0.7648 (mmm-85) REVERT: J 52 ASP cc_start: 0.8622 (m-30) cc_final: 0.7924 (m-30) REVERT: J 71 ASP cc_start: 0.8472 (m-30) cc_final: 0.8166 (m-30) REVERT: J 91 GLU cc_start: 0.9539 (tm-30) cc_final: 0.9285 (tm-30) REVERT: J 92 MET cc_start: 0.9397 (mmm) cc_final: 0.9117 (mmm) REVERT: J 98 GLU cc_start: 0.9319 (mp0) cc_final: 0.8927 (pm20) REVERT: J 108 MET cc_start: 0.9016 (mtm) cc_final: 0.8664 (ttp) REVERT: J 116 ARG cc_start: 0.9209 (mtm-85) cc_final: 0.8850 (mtt180) REVERT: J 132 HIS cc_start: 0.9266 (m-70) cc_final: 0.8882 (m-70) REVERT: K 14 SER cc_start: 0.8214 (p) cc_final: 0.7513 (p) REVERT: K 17 ARG cc_start: 0.8871 (mmm-85) cc_final: 0.8598 (mmm-85) REVERT: K 20 MET cc_start: 0.8578 (ttp) cc_final: 0.8128 (ttp) REVERT: K 64 ARG cc_start: 0.9004 (mpp80) cc_final: 0.8742 (mpp80) REVERT: K 67 LYS cc_start: 0.8629 (tptt) cc_final: 0.7978 (ttmm) REVERT: K 84 CYS cc_start: 0.9538 (p) cc_final: 0.9256 (p) REVERT: K 87 LEU cc_start: 0.8694 (tp) cc_final: 0.8324 (tp) REVERT: K 98 ARG cc_start: 0.7539 (ttm170) cc_final: 0.7262 (ttm170) REVERT: K 104 THR cc_start: 0.8854 (m) cc_final: 0.8645 (t) REVERT: K 118 LEU cc_start: 0.9069 (mt) cc_final: 0.8823 (tp) REVERT: L 50 PHE cc_start: 0.9243 (t80) cc_final: 0.8977 (t80) REVERT: L 58 TYR cc_start: 0.9354 (p90) cc_final: 0.8697 (p90) REVERT: L 107 PHE cc_start: 0.9084 (m-80) cc_final: 0.8643 (t80) REVERT: L 125 LEU cc_start: 0.8837 (mp) cc_final: 0.8323 (tt) REVERT: M 12 MET cc_start: 0.9246 (ptm) cc_final: 0.8886 (ptm) REVERT: M 30 SER cc_start: 0.9586 (m) cc_final: 0.9169 (p) REVERT: M 31 PHE cc_start: 0.8952 (m-80) cc_final: 0.8361 (m-80) REVERT: M 41 LEU cc_start: 0.9001 (tp) cc_final: 0.8760 (tp) REVERT: M 47 GLU cc_start: 0.9201 (mm-30) cc_final: 0.8827 (tp30) REVERT: M 64 TRP cc_start: 0.9003 (m-90) cc_final: 0.7958 (m-90) REVERT: M 73 ILE cc_start: 0.9435 (tp) cc_final: 0.9098 (tp) REVERT: M 104 GLU cc_start: 0.8495 (mt-10) cc_final: 0.8137 (mt-10) REVERT: M 115 GLU cc_start: 0.9362 (mm-30) cc_final: 0.9057 (pt0) REVERT: M 136 MET cc_start: 0.8428 (ppp) cc_final: 0.7965 (ppp) REVERT: N 18 GLN cc_start: 0.9143 (pt0) cc_final: 0.8931 (tm-30) REVERT: N 79 LEU cc_start: 0.9553 (mm) cc_final: 0.9253 (mm) REVERT: O 4 LYS cc_start: 0.9162 (ttmm) cc_final: 0.8820 (ttpp) REVERT: O 7 ARG cc_start: 0.8097 (ptt90) cc_final: 0.7652 (ptm-80) REVERT: O 16 ARG cc_start: 0.9302 (mmt-90) cc_final: 0.9005 (mmp80) REVERT: O 19 GLN cc_start: 0.9325 (pt0) cc_final: 0.9077 (pp30) REVERT: O 30 ARG cc_start: 0.8328 (ttt180) cc_final: 0.7124 (ptm-80) REVERT: O 34 HIS cc_start: 0.9044 (m-70) cc_final: 0.8403 (m90) REVERT: O 48 LEU cc_start: 0.7846 (mt) cc_final: 0.7386 (mp) REVERT: O 85 LYS cc_start: 0.8547 (mmmt) cc_final: 0.8209 (ttpt) REVERT: O 92 PHE cc_start: 0.8777 (t80) cc_final: 0.8352 (t80) REVERT: P 6 GLN cc_start: 0.9226 (tt0) cc_final: 0.8798 (tm-30) REVERT: P 36 LYS cc_start: 0.9145 (mmtp) cc_final: 0.8777 (mppt) REVERT: P 55 HIS cc_start: 0.9142 (m-70) cc_final: 0.8492 (m170) REVERT: P 60 VAL cc_start: 0.9648 (t) cc_final: 0.9291 (p) REVERT: P 61 ARG cc_start: 0.8665 (tpt90) cc_final: 0.8270 (tpt90) REVERT: P 70 GLU cc_start: 0.9286 (mm-30) cc_final: 0.8902 (mm-30) REVERT: P 99 LEU cc_start: 0.8287 (pp) cc_final: 0.8082 (pp) REVERT: Q 23 TYR cc_start: 0.9318 (m-80) cc_final: 0.8790 (m-80) REVERT: Q 35 PHE cc_start: 0.9621 (t80) cc_final: 0.9157 (t80) REVERT: Q 58 GLN cc_start: 0.9557 (pt0) cc_final: 0.9250 (pp30) REVERT: Q 59 LEU cc_start: 0.9726 (tp) cc_final: 0.9513 (tp) REVERT: Q 78 PHE cc_start: 0.9333 (t80) cc_final: 0.9105 (t80) REVERT: R 1 MET cc_start: 0.8751 (ppp) cc_final: 0.8509 (ppp) REVERT: R 10 LYS cc_start: 0.7240 (mttt) cc_final: 0.6999 (mmtt) REVERT: R 12 HIS cc_start: 0.8936 (m-70) cc_final: 0.8588 (m-70) REVERT: R 29 THR cc_start: 0.9194 (t) cc_final: 0.8926 (t) REVERT: R 31 GLU cc_start: 0.8582 (mp0) cc_final: 0.8242 (mp0) REVERT: R 32 THR cc_start: 0.8718 (t) cc_final: 0.8420 (t) REVERT: R 35 PHE cc_start: 0.7801 (m-80) cc_final: 0.7553 (m-10) REVERT: R 60 LYS cc_start: 0.8760 (pttm) cc_final: 0.8516 (tptt) REVERT: S 42 LYS cc_start: 0.9097 (ptmt) cc_final: 0.8807 (ptmt) REVERT: S 69 LEU cc_start: 0.9174 (mt) cc_final: 0.8889 (mt) REVERT: S 94 ASP cc_start: 0.8633 (m-30) cc_final: 0.8422 (m-30) REVERT: S 98 LYS cc_start: 0.9044 (mmtt) cc_final: 0.8049 (mtmm) REVERT: T 1 MET cc_start: 0.8008 (ptm) cc_final: 0.7611 (ptt) REVERT: T 11 LEU cc_start: 0.9215 (mt) cc_final: 0.8800 (mt) REVERT: T 15 HIS cc_start: 0.8694 (t70) cc_final: 0.8413 (t70) REVERT: T 24 MET cc_start: 0.8572 (mmp) cc_final: 0.8334 (mmt) REVERT: T 28 ASN cc_start: 0.8971 (t0) cc_final: 0.8493 (t0) REVERT: T 44 LYS cc_start: 0.8674 (tttm) cc_final: 0.8449 (tppt) REVERT: T 50 LEU cc_start: 0.9179 (mp) cc_final: 0.8777 (tp) REVERT: T 64 LYS cc_start: 0.9463 (mptt) cc_final: 0.9028 (tmmt) REVERT: T 69 ARG cc_start: 0.8648 (ptm160) cc_final: 0.8049 (ttp-110) REVERT: T 80 TRP cc_start: 0.9333 (p-90) cc_final: 0.9074 (p-90) REVERT: U 93 ARG cc_start: 0.9180 (mtm180) cc_final: 0.8727 (mtm-85) REVERT: U 96 LYS cc_start: 0.8684 (mmpt) cc_final: 0.8210 (mmtt) REVERT: V 26 PHE cc_start: 0.9458 (p90) cc_final: 0.9257 (p90) REVERT: V 31 TYR cc_start: 0.8646 (p90) cc_final: 0.8178 (p90) REVERT: V 42 LEU cc_start: 0.9450 (pp) cc_final: 0.9192 (pp) REVERT: V 44 HIS cc_start: 0.8935 (t-90) cc_final: 0.8373 (t-90) REVERT: V 72 VAL cc_start: 0.8958 (m) cc_final: 0.8261 (t) REVERT: V 75 GLN cc_start: 0.9494 (tp40) cc_final: 0.9189 (tm-30) REVERT: W 22 PHE cc_start: 0.9206 (m-80) cc_final: 0.8963 (m-10) REVERT: W 34 VAL cc_start: 0.9783 (t) cc_final: 0.9403 (p) REVERT: W 51 ARG cc_start: 0.9143 (ptp-110) cc_final: 0.8036 (ttm170) REVERT: W 55 LEU cc_start: 0.9412 (mp) cc_final: 0.9074 (mp) REVERT: W 56 PHE cc_start: 0.9011 (p90) cc_final: 0.8739 (p90) REVERT: X 15 ASN cc_start: 0.9401 (m-40) cc_final: 0.9083 (p0) REVERT: X 36 ARG cc_start: 0.9106 (ttp-170) cc_final: 0.8502 (ttp-110) REVERT: X 69 GLU cc_start: 0.9069 (mt-10) cc_final: 0.8259 (tm-30) REVERT: Y 1 MET cc_start: 0.8679 (ppp) cc_final: 0.8242 (ppp) REVERT: Y 12 GLU cc_start: 0.9560 (mp0) cc_final: 0.9297 (mp0) REVERT: Y 24 GLU cc_start: 0.8892 (mt-10) cc_final: 0.8340 (mp0) REVERT: Y 44 LYS cc_start: 0.9383 (ttmt) cc_final: 0.9017 (mtmm) REVERT: Z 16 LEU cc_start: 0.9650 (tt) cc_final: 0.9333 (tt) REVERT: Z 19 HIS cc_start: 0.9239 (m170) cc_final: 0.8904 (m90) REVERT: Z 20 LYS cc_start: 0.9598 (mtmm) cc_final: 0.9343 (mttm) REVERT: Z 22 THR cc_start: 0.9350 (m) cc_final: 0.9111 (m) REVERT: Z 23 LEU cc_start: 0.9246 (mm) cc_final: 0.8931 (tp) REVERT: Z 44 ARG cc_start: 0.9315 (mmm-85) cc_final: 0.9037 (mmm-85) REVERT: 0 3 GLN cc_start: 0.9537 (pm20) cc_final: 0.9277 (pm20) REVERT: 0 12 ARG cc_start: 0.9761 (ptm-80) cc_final: 0.9274 (ptm160) REVERT: 0 30 ASP cc_start: 0.8123 (t70) cc_final: 0.7883 (t0) REVERT: 0 45 ASP cc_start: 0.9107 (t0) cc_final: 0.8633 (p0) REVERT: 1 25 ASN cc_start: 0.9508 (t0) cc_final: 0.9250 (t0) REVERT: 1 48 TYR cc_start: 0.8648 (m-80) cc_final: 0.8053 (m-80) REVERT: 2 11 LYS cc_start: 0.9193 (ttmm) cc_final: 0.8807 (ttmt) REVERT: 2 14 ARG cc_start: 0.8946 (mmt90) cc_final: 0.8277 (tpp80) REVERT: 2 35 ARG cc_start: 0.9207 (ttm110) cc_final: 0.8524 (mmm-85) REVERT: 3 35 LYS cc_start: 0.9351 (mmmt) cc_final: 0.8819 (tppt) REVERT: 3 39 ARG cc_start: 0.9246 (mtp180) cc_final: 0.8934 (mtp180) REVERT: 4 35 GLN cc_start: 0.9250 (mt0) cc_final: 0.8904 (tp40) REVERT: 4 36 ARG cc_start: 0.8250 (mtp-110) cc_final: 0.7780 (ttm110) REVERT: 4 37 GLN cc_start: 0.9101 (mt0) cc_final: 0.8471 (tt0) outliers start: 6 outliers final: 1 residues processed: 2011 average time/residue: 1.3811 time to fit residues: 4695.3478 Evaluate side-chains 1650 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1649 time to evaluate : 6.126 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1035 random chunks: chunk 930 optimal weight: 20.0000 chunk 707 optimal weight: 10.0000 chunk 488 optimal weight: 30.0000 chunk 104 optimal weight: 40.0000 chunk 449 optimal weight: 20.0000 chunk 632 optimal weight: 30.0000 chunk 944 optimal weight: 9.9990 chunk 1000 optimal weight: 6.9990 chunk 493 optimal weight: 30.0000 chunk 895 optimal weight: 0.0030 chunk 269 optimal weight: 0.0470 overall best weight: 5.4096 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 189 HIS ** d 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 131 ASN ** f 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 15 ASN ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 58 ASN n 48 GLN o 37 HIS ** s 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 57 HIS C 85 ASN D 32 ASN ** D 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 167 ASN ** F 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 35 HIS N 11 ASN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 40 GLN Q 71 ASN ** R 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 GLN ** S 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 68 ASN ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 88 HIS X 22 ASN ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 4 GLN 0 40 HIS 3 42 HIS Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8518 moved from start: 0.3629 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.081 160905 Z= 0.183 Angle : 0.654 14.282 240933 Z= 0.352 Chirality : 0.033 0.366 30715 Planarity : 0.006 0.123 12796 Dihedral : 24.030 179.606 80983 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 20.15 Ramachandran Plot: Outliers : 0.56 % Allowed : 6.25 % Favored : 93.19 % Rotamer: Outliers : 0.06 % Allowed : 3.66 % Favored : 96.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.45 (0.11), residues: 5724 helix: -0.02 (0.12), residues: 1816 sheet: -2.25 (0.14), residues: 1032 loop : -0.98 (0.11), residues: 2876 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.003 TRP g 102 HIS 0.012 0.002 HIS 3 42 PHE 0.034 0.002 PHE F 98 TYR 0.031 0.002 TYR d 74 ARG 0.014 0.001 ARG m 69 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1976 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1973 time to evaluate : 6.307 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 26 MET cc_start: 0.7253 (mpp) cc_final: 0.6797 (mpp) REVERT: b 40 ILE cc_start: 0.9139 (mt) cc_final: 0.8905 (pt) REVERT: b 88 GLN cc_start: 0.7574 (tp-100) cc_final: 0.7248 (tp-100) REVERT: b 89 PHE cc_start: 0.7422 (m-80) cc_final: 0.6731 (m-10) REVERT: b 140 LEU cc_start: 0.9239 (tt) cc_final: 0.8768 (tt) REVERT: b 141 GLU cc_start: 0.9066 (pm20) cc_final: 0.8834 (pm20) REVERT: b 144 GLU cc_start: 0.8288 (tp30) cc_final: 0.7558 (mm-30) REVERT: b 180 ILE cc_start: 0.7706 (mm) cc_final: 0.7476 (tt) REVERT: b 183 PHE cc_start: 0.7379 (p90) cc_final: 0.7070 (p90) REVERT: b 221 ARG cc_start: 0.9093 (mtp-110) cc_final: 0.8550 (ttm110) REVERT: b 222 GLU cc_start: 0.7776 (tp30) cc_final: 0.7514 (tp30) REVERT: c 11 LEU cc_start: 0.8532 (mt) cc_final: 0.8306 (mt) REVERT: c 55 VAL cc_start: 0.9027 (t) cc_final: 0.8660 (t) REVERT: c 57 GLU cc_start: 0.9358 (mt-10) cc_final: 0.9032 (mp0) REVERT: c 111 ASP cc_start: 0.9536 (t0) cc_final: 0.9336 (t0) REVERT: c 114 LEU cc_start: 0.9611 (mm) cc_final: 0.9124 (mm) REVERT: c 126 ARG cc_start: 0.8820 (mtt180) cc_final: 0.8281 (mpt-90) REVERT: c 139 ASN cc_start: 0.9296 (t0) cc_final: 0.9051 (t0) REVERT: c 156 LEU cc_start: 0.9012 (mp) cc_final: 0.8726 (mt) REVERT: c 160 GLU cc_start: 0.8027 (tp30) cc_final: 0.7773 (tp30) REVERT: c 175 HIS cc_start: 0.8301 (m90) cc_final: 0.7946 (m-70) REVERT: c 198 LYS cc_start: 0.9158 (mtmt) cc_final: 0.8759 (mtpt) REVERT: d 35 GLN cc_start: 0.9140 (mt0) cc_final: 0.8907 (mp10) REVERT: d 57 LYS cc_start: 0.9569 (tptt) cc_final: 0.9363 (tppt) REVERT: d 103 ARG cc_start: 0.8629 (mmt180) cc_final: 0.8202 (mmp80) REVERT: d 155 LYS cc_start: 0.8512 (mppt) cc_final: 0.7648 (tptp) REVERT: d 176 LYS cc_start: 0.8332 (mttt) cc_final: 0.8092 (tttt) REVERT: e 28 ARG cc_start: 0.7254 (mmp80) cc_final: 0.6485 (mmp80) REVERT: e 92 ARG cc_start: 0.8781 (mmm160) cc_final: 0.8133 (mmm160) REVERT: e 111 ARG cc_start: 0.8843 (mtm180) cc_final: 0.8486 (ptp90) REVERT: e 131 ASN cc_start: 0.8327 (m-40) cc_final: 0.7682 (m-40) REVERT: e 146 MET cc_start: 0.8370 (tmm) cc_final: 0.7931 (tmm) REVERT: e 147 ASN cc_start: 0.9333 (t0) cc_final: 0.9026 (t0) REVERT: f 1 MET cc_start: 0.7612 (mmp) cc_final: 0.7294 (mmp) REVERT: f 4 TYR cc_start: 0.8615 (m-80) cc_final: 0.8023 (m-10) REVERT: f 5 GLU cc_start: 0.8714 (mp0) cc_final: 0.8246 (mp0) REVERT: f 15 SER cc_start: 0.9353 (t) cc_final: 0.8669 (m) REVERT: f 71 ILE cc_start: 0.8196 (pt) cc_final: 0.7896 (pt) REVERT: f 81 ASN cc_start: 0.9244 (m110) cc_final: 0.8949 (m110) REVERT: f 86 ARG cc_start: 0.8086 (ttm-80) cc_final: 0.7238 (ttt180) REVERT: f 90 MET cc_start: 0.8539 (tpt) cc_final: 0.8081 (tpt) REVERT: g 30 MET cc_start: 0.7351 (tmm) cc_final: 0.6785 (tmm) REVERT: g 37 THR cc_start: 0.9104 (t) cc_final: 0.8674 (p) REVERT: g 77 ARG cc_start: 0.6603 (ttt90) cc_final: 0.5643 (ttm-80) REVERT: g 100 MET cc_start: 0.9637 (ptm) cc_final: 0.9081 (tmm) REVERT: g 132 THR cc_start: 0.9290 (m) cc_final: 0.9038 (p) REVERT: g 143 MET cc_start: 0.9375 (ptp) cc_final: 0.8966 (ptp) REVERT: h 12 ARG cc_start: 0.9347 (mtp85) cc_final: 0.8872 (mtp85) REVERT: h 65 PHE cc_start: 0.8470 (t80) cc_final: 0.8140 (t80) REVERT: h 70 VAL cc_start: 0.8856 (t) cc_final: 0.8622 (m) REVERT: h 78 SER cc_start: 0.8854 (t) cc_final: 0.8138 (t) REVERT: h 85 TYR cc_start: 0.9123 (m-10) cc_final: 0.8871 (m-10) REVERT: h 102 VAL cc_start: 0.8865 (t) cc_final: 0.8567 (p) REVERT: h 125 ILE cc_start: 0.9672 (mt) cc_final: 0.9382 (mt) REVERT: i 53 LEU cc_start: 0.8535 (tp) cc_final: 0.8203 (pp) REVERT: i 59 LYS cc_start: 0.8589 (mppt) cc_final: 0.7973 (mptt) REVERT: i 80 HIS cc_start: 0.8940 (t-170) cc_final: 0.8547 (t-170) REVERT: j 8 ILE cc_start: 0.8243 (mm) cc_final: 0.7919 (mm) REVERT: j 48 ARG cc_start: 0.8417 (ttm170) cc_final: 0.8076 (ttm170) REVERT: j 97 ASP cc_start: 0.9248 (t0) cc_final: 0.8562 (t0) REVERT: j 99 GLN cc_start: 0.9147 (mm110) cc_final: 0.8504 (mm110) REVERT: k 43 TRP cc_start: 0.7871 (p-90) cc_final: 0.7495 (p-90) REVERT: k 45 THR cc_start: 0.8663 (p) cc_final: 0.8354 (p) REVERT: k 51 PHE cc_start: 0.8254 (m-10) cc_final: 0.7722 (m-80) REVERT: k 68 ARG cc_start: 0.8865 (mtp180) cc_final: 0.8587 (mmt180) REVERT: k 80 ASN cc_start: 0.8342 (p0) cc_final: 0.8120 (p0) REVERT: k 107 THR cc_start: 0.9017 (p) cc_final: 0.8812 (p) REVERT: l 9 LYS cc_start: 0.9265 (tmtt) cc_final: 0.8902 (tmtt) REVERT: l 71 HIS cc_start: 0.8845 (p90) cc_final: 0.8534 (p90) REVERT: m 11 HIS cc_start: 0.8639 (m-70) cc_final: 0.7503 (t70) REVERT: m 22 TYR cc_start: 0.8868 (t80) cc_final: 0.8618 (t80) REVERT: n 41 TRP cc_start: 0.9190 (t-100) cc_final: 0.8684 (t60) REVERT: n 70 HIS cc_start: 0.8778 (m-70) cc_final: 0.8241 (m-70) REVERT: n 79 SER cc_start: 0.8738 (t) cc_final: 0.8516 (t) REVERT: o 10 ILE cc_start: 0.8946 (mm) cc_final: 0.8612 (tp) REVERT: o 14 PHE cc_start: 0.8875 (m-80) cc_final: 0.8510 (m-80) REVERT: o 57 ARG cc_start: 0.9138 (ttm170) cc_final: 0.8567 (ttp80) REVERT: o 61 GLN cc_start: 0.9394 (tt0) cc_final: 0.8997 (mm-40) REVERT: o 83 ARG cc_start: 0.8392 (ttp-170) cc_final: 0.7747 (tpt90) REVERT: p 1 MET cc_start: 0.6301 (mtm) cc_final: 0.4683 (mmp) REVERT: p 34 GLU cc_start: 0.8878 (pt0) cc_final: 0.8649 (pp20) REVERT: p 77 GLU cc_start: 0.9319 (mt-10) cc_final: 0.8962 (tp30) REVERT: q 10 ARG cc_start: 0.8785 (tmm160) cc_final: 0.8517 (tmm-80) REVERT: q 44 HIS cc_start: 0.9403 (m-70) cc_final: 0.9122 (m170) REVERT: r 22 TYR cc_start: 0.8041 (p90) cc_final: 0.7694 (p90) REVERT: r 31 TYR cc_start: 0.8744 (m-80) cc_final: 0.8375 (m-80) REVERT: r 46 THR cc_start: 0.9093 (p) cc_final: 0.8751 (p) REVERT: r 49 LYS cc_start: 0.8945 (ptpp) cc_final: 0.8095 (tppt) REVERT: r 50 TYR cc_start: 0.9006 (m-80) cc_final: 0.8189 (m-80) REVERT: r 52 ARG cc_start: 0.9204 (ttp-110) cc_final: 0.8662 (ttp-170) REVERT: r 53 GLN cc_start: 0.9233 (mt0) cc_final: 0.8840 (mt0) REVERT: r 60 ARG cc_start: 0.9033 (mtp85) cc_final: 0.8802 (mtp85) REVERT: r 65 SER cc_start: 0.7917 (t) cc_final: 0.7152 (m) REVERT: r 69 TYR cc_start: 0.8159 (m-80) cc_final: 0.7723 (m-80) REVERT: s 52 ASN cc_start: 0.9109 (p0) cc_final: 0.8257 (m-40) REVERT: s 79 TYR cc_start: 0.8616 (p90) cc_final: 0.7841 (p90) REVERT: s 80 ARG cc_start: 0.8903 (mmt90) cc_final: 0.8129 (mtm-85) REVERT: t 20 ASN cc_start: 0.8632 (t0) cc_final: 0.8313 (t0) REVERT: t 26 MET cc_start: 0.9535 (ptp) cc_final: 0.8973 (tmm) REVERT: t 27 MET cc_start: 0.9323 (mpp) cc_final: 0.8938 (mpp) REVERT: t 29 THR cc_start: 0.8846 (p) cc_final: 0.8553 (p) REVERT: t 42 ASP cc_start: 0.6631 (t0) cc_final: 0.6261 (p0) REVERT: t 52 GLU cc_start: 0.9357 (mt-10) cc_final: 0.9148 (mm-30) REVERT: t 53 MET cc_start: 0.9187 (ppp) cc_final: 0.8722 (ppp) REVERT: t 58 ASP cc_start: 0.8300 (t0) cc_final: 0.7994 (t70) REVERT: t 81 GLN cc_start: 0.9165 (mm-40) cc_final: 0.8509 (mm-40) REVERT: u 42 THR cc_start: 0.8563 (p) cc_final: 0.8268 (p) REVERT: u 46 ARG cc_start: 0.8888 (mtp85) cc_final: 0.8640 (mtp85) REVERT: C 61 TYR cc_start: 0.8134 (t80) cc_final: 0.7878 (t80) REVERT: C 99 GLU cc_start: 0.8623 (tm-30) cc_final: 0.7911 (tm-30) REVERT: C 131 MET cc_start: 0.9532 (mtm) cc_final: 0.9281 (mtm) REVERT: C 145 MET cc_start: 0.8852 (mmt) cc_final: 0.8626 (mtp) REVERT: C 184 GLU cc_start: 0.8849 (mt-10) cc_final: 0.8184 (tp30) REVERT: C 196 ASN cc_start: 0.8757 (t0) cc_final: 0.8464 (t0) REVERT: D 1 MET cc_start: 0.8486 (ptp) cc_final: 0.8173 (ptp) REVERT: D 8 LYS cc_start: 0.9013 (ttpt) cc_final: 0.8710 (ttpt) REVERT: D 64 GLU cc_start: 0.9534 (mt-10) cc_final: 0.9258 (mm-30) REVERT: D 100 LEU cc_start: 0.9531 (mp) cc_final: 0.9198 (tp) REVERT: D 118 PHE cc_start: 0.8836 (t80) cc_final: 0.8396 (t80) REVERT: D 127 PHE cc_start: 0.7742 (m-80) cc_final: 0.7305 (m-80) REVERT: D 161 MET cc_start: 0.8136 (mtm) cc_final: 0.7812 (ptp) REVERT: D 165 MET cc_start: 0.9325 (ppp) cc_final: 0.8762 (ppp) REVERT: D 168 GLU cc_start: 0.9079 (tm-30) cc_final: 0.8510 (mp0) REVERT: E 1 MET cc_start: 0.8129 (mtm) cc_final: 0.7407 (mtm) REVERT: E 12 LEU cc_start: 0.8316 (mt) cc_final: 0.7867 (mp) REVERT: E 22 ASP cc_start: 0.8790 (m-30) cc_final: 0.7907 (p0) REVERT: E 74 LYS cc_start: 0.9430 (mtmt) cc_final: 0.9205 (mttt) REVERT: E 91 ASP cc_start: 0.8543 (t70) cc_final: 0.8160 (m-30) REVERT: E 97 ASN cc_start: 0.9076 (m-40) cc_final: 0.8842 (m-40) REVERT: E 111 GLU cc_start: 0.9617 (tp30) cc_final: 0.8992 (tm-30) REVERT: E 112 LEU cc_start: 0.9509 (mt) cc_final: 0.9281 (mm) REVERT: E 115 GLN cc_start: 0.9540 (tp40) cc_final: 0.9215 (tm-30) REVERT: E 147 LEU cc_start: 0.9137 (tt) cc_final: 0.8882 (tp) REVERT: E 163 ASN cc_start: 0.8549 (t0) cc_final: 0.7330 (m-40) REVERT: F 25 MET cc_start: 0.8779 (mmp) cc_final: 0.8223 (mmt) REVERT: F 26 GLN cc_start: 0.8290 (mt0) cc_final: 0.7423 (tp40) REVERT: F 71 LYS cc_start: 0.9572 (tttt) cc_final: 0.9273 (mmtm) REVERT: F 95 MET cc_start: 0.7742 (ptt) cc_final: 0.7526 (ptm) REVERT: F 129 MET cc_start: 0.9094 (ptp) cc_final: 0.8712 (pmm) REVERT: F 174 PHE cc_start: 0.7265 (m-10) cc_final: 0.6953 (m-10) REVERT: G 32 LEU cc_start: 0.9183 (mt) cc_final: 0.8915 (mt) REVERT: G 84 LYS cc_start: 0.9424 (mmtt) cc_final: 0.9163 (mmtm) REVERT: G 94 ARG cc_start: 0.9001 (mmt-90) cc_final: 0.8760 (ttp80) REVERT: G 110 HIS cc_start: 0.7713 (p90) cc_final: 0.7482 (p90) REVERT: G 116 LEU cc_start: 0.8892 (mm) cc_final: 0.8345 (tp) REVERT: G 120 ILE cc_start: 0.8137 (mp) cc_final: 0.7709 (mp) REVERT: G 127 GLN cc_start: 0.9306 (tp-100) cc_final: 0.9012 (tp-100) REVERT: G 156 TYR cc_start: 0.9072 (m-80) cc_final: 0.8820 (m-10) REVERT: G 172 GLU cc_start: 0.8506 (mp0) cc_final: 0.8277 (mp0) REVERT: I 38 CYS cc_start: 0.5911 (p) cc_final: 0.5691 (p) REVERT: I 116 MET cc_start: 0.4140 (tpt) cc_final: 0.2691 (tpt) REVERT: J 13 ARG cc_start: 0.9075 (mpt-90) cc_final: 0.8738 (mtm-85) REVERT: J 14 ASP cc_start: 0.9193 (t0) cc_final: 0.8179 (m-30) REVERT: J 15 TRP cc_start: 0.9374 (m100) cc_final: 0.9136 (m-10) REVERT: J 35 ARG cc_start: 0.8093 (mmt90) cc_final: 0.7709 (mmm-85) REVERT: J 52 ASP cc_start: 0.8473 (m-30) cc_final: 0.7298 (m-30) REVERT: J 91 GLU cc_start: 0.9540 (tm-30) cc_final: 0.9285 (tm-30) REVERT: J 92 MET cc_start: 0.9461 (mmm) cc_final: 0.9187 (mmm) REVERT: J 98 GLU cc_start: 0.9365 (mp0) cc_final: 0.9004 (pm20) REVERT: J 102 GLU cc_start: 0.9489 (tt0) cc_final: 0.9205 (tt0) REVERT: J 108 MET cc_start: 0.8813 (mtm) cc_final: 0.8548 (ttp) REVERT: J 116 ARG cc_start: 0.9174 (mtm-85) cc_final: 0.8840 (mtt180) REVERT: J 132 HIS cc_start: 0.9179 (m-70) cc_final: 0.8930 (m-70) REVERT: K 14 SER cc_start: 0.8329 (p) cc_final: 0.7631 (p) REVERT: K 20 MET cc_start: 0.8485 (ttp) cc_final: 0.8132 (ttp) REVERT: K 25 LEU cc_start: 0.8885 (mt) cc_final: 0.8647 (mt) REVERT: K 67 LYS cc_start: 0.8619 (tptt) cc_final: 0.7915 (ttmm) REVERT: K 79 PHE cc_start: 0.9057 (m-80) cc_final: 0.8442 (m-80) REVERT: K 84 CYS cc_start: 0.9596 (p) cc_final: 0.9318 (p) REVERT: L 50 PHE cc_start: 0.9207 (t80) cc_final: 0.8857 (t80) REVERT: L 58 TYR cc_start: 0.8854 (p90) cc_final: 0.8387 (p90) REVERT: L 66 PHE cc_start: 0.8509 (p90) cc_final: 0.8227 (p90) REVERT: L 107 PHE cc_start: 0.9025 (m-80) cc_final: 0.8679 (t80) REVERT: L 125 LEU cc_start: 0.8853 (mp) cc_final: 0.8288 (tt) REVERT: M 12 MET cc_start: 0.9140 (ptm) cc_final: 0.8795 (ptm) REVERT: M 17 ASN cc_start: 0.8167 (t0) cc_final: 0.7890 (t0) REVERT: M 30 SER cc_start: 0.9537 (m) cc_final: 0.9092 (p) REVERT: M 31 PHE cc_start: 0.8758 (m-80) cc_final: 0.8498 (m-80) REVERT: M 47 GLU cc_start: 0.9210 (mm-30) cc_final: 0.8942 (tp30) REVERT: M 64 TRP cc_start: 0.8967 (m-90) cc_final: 0.7867 (m-90) REVERT: M 104 GLU cc_start: 0.8376 (mt-10) cc_final: 0.8013 (mt-10) REVERT: M 105 MET cc_start: 0.8689 (ptm) cc_final: 0.8393 (ptm) REVERT: M 135 VAL cc_start: 0.8708 (t) cc_final: 0.8434 (t) REVERT: M 136 MET cc_start: 0.8524 (ppp) cc_final: 0.8001 (ppp) REVERT: N 18 GLN cc_start: 0.9070 (pt0) cc_final: 0.8822 (tm-30) REVERT: N 79 LEU cc_start: 0.9574 (mm) cc_final: 0.9300 (mm) REVERT: N 83 LEU cc_start: 0.8887 (mt) cc_final: 0.8619 (mt) REVERT: O 16 ARG cc_start: 0.9304 (mmt-90) cc_final: 0.8925 (mmp80) REVERT: O 30 ARG cc_start: 0.8195 (ttt180) cc_final: 0.7066 (ptm-80) REVERT: O 34 HIS cc_start: 0.8803 (m-70) cc_final: 0.8140 (m90) REVERT: O 40 ILE cc_start: 0.9185 (tp) cc_final: 0.8918 (tp) REVERT: O 48 LEU cc_start: 0.7919 (mt) cc_final: 0.7427 (mt) REVERT: O 85 LYS cc_start: 0.8471 (mmmt) cc_final: 0.8178 (ttpt) REVERT: O 92 PHE cc_start: 0.8825 (t80) cc_final: 0.8427 (t80) REVERT: P 36 LYS cc_start: 0.9163 (mmtp) cc_final: 0.8794 (mppt) REVERT: P 40 GLN cc_start: 0.8728 (OUTLIER) cc_final: 0.8526 (pp30) REVERT: P 55 HIS cc_start: 0.9070 (m-70) cc_final: 0.8346 (m170) REVERT: P 60 VAL cc_start: 0.9670 (t) cc_final: 0.9420 (p) REVERT: P 61 ARG cc_start: 0.8640 (tpt90) cc_final: 0.8255 (tpt90) REVERT: P 64 SER cc_start: 0.8615 (m) cc_final: 0.7746 (p) REVERT: P 70 GLU cc_start: 0.9289 (mm-30) cc_final: 0.9074 (tp30) REVERT: Q 23 TYR cc_start: 0.9392 (m-80) cc_final: 0.8900 (m-80) REVERT: Q 35 PHE cc_start: 0.9582 (t80) cc_final: 0.9234 (t80) REVERT: Q 58 GLN cc_start: 0.9603 (pt0) cc_final: 0.9214 (pp30) REVERT: Q 78 PHE cc_start: 0.9268 (t80) cc_final: 0.8996 (t80) REVERT: R 1 MET cc_start: 0.8723 (ppp) cc_final: 0.8461 (ppp) REVERT: R 12 HIS cc_start: 0.8902 (m-70) cc_final: 0.8480 (m-70) REVERT: R 24 LYS cc_start: 0.8007 (ttpp) cc_final: 0.7569 (ttpp) REVERT: R 29 THR cc_start: 0.9081 (t) cc_final: 0.8750 (t) REVERT: R 31 GLU cc_start: 0.8670 (mp0) cc_final: 0.8273 (mp0) REVERT: R 32 THR cc_start: 0.8686 (t) cc_final: 0.8356 (t) REVERT: R 40 MET cc_start: 0.5465 (tpp) cc_final: 0.5051 (tpp) REVERT: R 60 LYS cc_start: 0.8822 (pttm) cc_final: 0.8357 (tptp) REVERT: S 42 LYS cc_start: 0.9005 (ptmt) cc_final: 0.8732 (ptpt) REVERT: S 65 ASP cc_start: 0.8345 (t0) cc_final: 0.7937 (t0) REVERT: S 98 LYS cc_start: 0.9054 (mmtt) cc_final: 0.7985 (mtmm) REVERT: T 1 MET cc_start: 0.7878 (ptm) cc_final: 0.7656 (ptt) REVERT: T 15 HIS cc_start: 0.8708 (t70) cc_final: 0.8389 (t70) REVERT: T 24 MET cc_start: 0.8525 (mmp) cc_final: 0.8271 (mmt) REVERT: T 28 ASN cc_start: 0.8977 (t0) cc_final: 0.8600 (t0) REVERT: T 44 LYS cc_start: 0.8799 (tttm) cc_final: 0.8530 (tptm) REVERT: T 69 ARG cc_start: 0.8789 (ptm160) cc_final: 0.8223 (ttp-110) REVERT: T 80 TRP cc_start: 0.9246 (p-90) cc_final: 0.8898 (p-90) REVERT: T 81 LYS cc_start: 0.9324 (ttmt) cc_final: 0.8539 (ttmt) REVERT: U 38 ILE cc_start: 0.8936 (mm) cc_final: 0.8642 (mm) REVERT: U 93 ARG cc_start: 0.9177 (mtm180) cc_final: 0.8716 (mtm-85) REVERT: V 31 TYR cc_start: 0.8787 (p90) cc_final: 0.8143 (p90) REVERT: V 42 LEU cc_start: 0.9485 (pp) cc_final: 0.9192 (pp) REVERT: V 75 GLN cc_start: 0.9456 (tp40) cc_final: 0.9055 (tm-30) REVERT: W 22 PHE cc_start: 0.9166 (m-80) cc_final: 0.8854 (m-10) REVERT: W 34 VAL cc_start: 0.9777 (t) cc_final: 0.9401 (p) REVERT: W 55 LEU cc_start: 0.9366 (mp) cc_final: 0.9035 (mp) REVERT: W 60 ASP cc_start: 0.9127 (m-30) cc_final: 0.8906 (m-30) REVERT: W 75 PHE cc_start: 0.9061 (m-80) cc_final: 0.8714 (m-80) REVERT: X 36 ARG cc_start: 0.9071 (ttp-170) cc_final: 0.8373 (ttp-110) REVERT: Y 1 MET cc_start: 0.8332 (ppp) cc_final: 0.7712 (ppp) REVERT: Y 12 GLU cc_start: 0.9544 (mp0) cc_final: 0.9298 (mp0) REVERT: Y 17 GLU cc_start: 0.9360 (pp20) cc_final: 0.9075 (pp20) REVERT: Y 24 GLU cc_start: 0.9103 (mt-10) cc_final: 0.8524 (mp0) REVERT: Y 44 LYS cc_start: 0.9380 (ttmt) cc_final: 0.9025 (mtmm) REVERT: Z 16 LEU cc_start: 0.9639 (tt) cc_final: 0.9278 (tt) REVERT: Z 44 ARG cc_start: 0.9302 (mmm-85) cc_final: 0.9086 (mmm-85) REVERT: 0 3 GLN cc_start: 0.9510 (pm20) cc_final: 0.9283 (pm20) REVERT: 0 12 ARG cc_start: 0.9762 (ptm-80) cc_final: 0.9305 (ptm160) REVERT: 0 30 ASP cc_start: 0.8163 (t70) cc_final: 0.7926 (t0) REVERT: 0 39 ARG cc_start: 0.8930 (mmm160) cc_final: 0.8484 (tpt170) REVERT: 0 45 ASP cc_start: 0.9185 (t0) cc_final: 0.8790 (p0) REVERT: 1 25 ASN cc_start: 0.9441 (t0) cc_final: 0.9137 (t0) REVERT: 1 48 TYR cc_start: 0.8306 (m-80) cc_final: 0.7222 (m-80) REVERT: 2 11 LYS cc_start: 0.9179 (ttmm) cc_final: 0.8921 (mttm) REVERT: 2 29 GLN cc_start: 0.9304 (tt0) cc_final: 0.8649 (tt0) REVERT: 2 30 VAL cc_start: 0.9338 (t) cc_final: 0.8413 (t) REVERT: 2 33 ARG cc_start: 0.9573 (mtm-85) cc_final: 0.9052 (mtt90) REVERT: 3 35 LYS cc_start: 0.9290 (mmmt) cc_final: 0.8734 (tppt) REVERT: 3 39 ARG cc_start: 0.9252 (mtp180) cc_final: 0.8936 (mtp180) REVERT: 4 17 VAL cc_start: 0.8778 (p) cc_final: 0.8528 (m) REVERT: 4 19 ARG cc_start: 0.9025 (mtt-85) cc_final: 0.8272 (mtt180) REVERT: 4 34 LYS cc_start: 0.9104 (ttmt) cc_final: 0.8673 (ttmt) REVERT: 4 35 GLN cc_start: 0.9212 (mt0) cc_final: 0.8882 (mt0) REVERT: 4 36 ARG cc_start: 0.8372 (mtp-110) cc_final: 0.8144 (ttm110) REVERT: 4 37 GLN cc_start: 0.9020 (mt0) cc_final: 0.8354 (tt0) outliers start: 3 outliers final: 1 residues processed: 1974 average time/residue: 1.3524 time to fit residues: 4522.2795 Evaluate side-chains 1636 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1634 time to evaluate : 6.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1035 random chunks: chunk 833 optimal weight: 30.0000 chunk 567 optimal weight: 20.0000 chunk 14 optimal weight: 40.0000 chunk 744 optimal weight: 20.0000 chunk 412 optimal weight: 40.0000 chunk 853 optimal weight: 0.1980 chunk 691 optimal weight: 30.0000 chunk 1 optimal weight: 30.0000 chunk 510 optimal weight: 50.0000 chunk 897 optimal weight: 5.9990 chunk 252 optimal weight: 8.9990 overall best weight: 11.0392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 74 GLN k 39 ASN l 58 ASN n 59 GLN ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 74 HIS C 44 ASN ** C 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 57 HIS ** C 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 46 GLN ** F 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 33 GLN J 58 ASN O 38 GLN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 55 HIS ** R 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 GLN R 82 HIS ** R 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 18 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8573 moved from start: 0.4221 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.085 160905 Z= 0.290 Angle : 0.736 15.117 240933 Z= 0.390 Chirality : 0.037 0.374 30715 Planarity : 0.007 0.127 12796 Dihedral : 24.157 179.230 80983 Min Nonbonded Distance : 1.895 Molprobity Statistics. All-atom Clashscore : 27.27 Ramachandran Plot: Outliers : 0.51 % Allowed : 7.44 % Favored : 92.05 % Rotamer: Outliers : 0.04 % Allowed : 3.02 % Favored : 96.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.55 (0.11), residues: 5724 helix: -0.17 (0.11), residues: 1859 sheet: -2.05 (0.14), residues: 1033 loop : -1.11 (0.11), residues: 2832 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP c 17 HIS 0.011 0.002 HIS 6 6 PHE 0.051 0.003 PHE u 36 TYR 0.041 0.003 TYR d 203 ARG 0.022 0.001 ARG i 123 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1892 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1890 time to evaluate : 6.311 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 26 MET cc_start: 0.7798 (mpp) cc_final: 0.7249 (mpp) REVERT: b 29 PHE cc_start: 0.7726 (m-80) cc_final: 0.7451 (m-80) REVERT: b 40 ILE cc_start: 0.9150 (mt) cc_final: 0.8924 (pt) REVERT: b 88 GLN cc_start: 0.7501 (tp-100) cc_final: 0.7037 (tp-100) REVERT: b 89 PHE cc_start: 0.7346 (m-80) cc_final: 0.6508 (m-10) REVERT: b 90 PHE cc_start: 0.8597 (p90) cc_final: 0.8358 (p90) REVERT: b 183 PHE cc_start: 0.7499 (p90) cc_final: 0.7108 (p90) REVERT: b 191 ASP cc_start: 0.9169 (m-30) cc_final: 0.8532 (p0) REVERT: b 197 PHE cc_start: 0.8559 (m-10) cc_final: 0.8353 (m-10) REVERT: b 222 GLU cc_start: 0.7670 (tp30) cc_final: 0.7467 (tp30) REVERT: c 2 GLN cc_start: 0.8222 (pm20) cc_final: 0.7258 (mp10) REVERT: c 55 VAL cc_start: 0.9010 (t) cc_final: 0.8745 (t) REVERT: c 57 GLU cc_start: 0.9378 (mt-10) cc_final: 0.9039 (mp0) REVERT: c 99 GLN cc_start: 0.8832 (tp-100) cc_final: 0.8484 (tp-100) REVERT: c 111 ASP cc_start: 0.9603 (t0) cc_final: 0.9340 (t0) REVERT: c 114 LEU cc_start: 0.9650 (mm) cc_final: 0.9180 (mm) REVERT: c 156 LEU cc_start: 0.8873 (mp) cc_final: 0.8525 (mt) REVERT: c 175 HIS cc_start: 0.8234 (m90) cc_final: 0.7823 (m-70) REVERT: c 198 LYS cc_start: 0.9134 (mtmt) cc_final: 0.8931 (mmtt) REVERT: d 35 GLN cc_start: 0.9235 (mt0) cc_final: 0.8685 (tm-30) REVERT: d 103 ARG cc_start: 0.8658 (mmt180) cc_final: 0.8181 (mmp80) REVERT: e 28 ARG cc_start: 0.7440 (mmp80) cc_final: 0.6744 (mmp80) REVERT: e 35 LEU cc_start: 0.9376 (mt) cc_final: 0.9156 (mt) REVERT: e 92 ARG cc_start: 0.8816 (mmm160) cc_final: 0.8127 (mmm160) REVERT: e 137 ARG cc_start: 0.9133 (ptp-110) cc_final: 0.8741 (ptp-170) REVERT: e 146 MET cc_start: 0.8406 (tmm) cc_final: 0.7755 (tmm) REVERT: e 147 ASN cc_start: 0.9291 (t0) cc_final: 0.9058 (t0) REVERT: f 4 TYR cc_start: 0.8605 (m-80) cc_final: 0.8179 (m-10) REVERT: f 5 GLU cc_start: 0.8752 (mp0) cc_final: 0.8368 (mp0) REVERT: f 47 LEU cc_start: 0.8606 (mt) cc_final: 0.8361 (mt) REVERT: f 73 GLU cc_start: 0.8678 (tp30) cc_final: 0.8393 (tp30) REVERT: f 81 ASN cc_start: 0.9270 (m110) cc_final: 0.8912 (m110) REVERT: f 90 MET cc_start: 0.8722 (tpt) cc_final: 0.8305 (tpt) REVERT: g 30 MET cc_start: 0.7484 (tmm) cc_final: 0.6908 (tmm) REVERT: g 77 ARG cc_start: 0.6575 (ttt90) cc_final: 0.6140 (ttt90) REVERT: g 132 THR cc_start: 0.9421 (m) cc_final: 0.9217 (p) REVERT: g 143 MET cc_start: 0.9394 (ptp) cc_final: 0.9013 (ptp) REVERT: h 12 ARG cc_start: 0.9310 (mtp85) cc_final: 0.8686 (mtp85) REVERT: h 33 VAL cc_start: 0.9302 (t) cc_final: 0.8872 (t) REVERT: h 65 PHE cc_start: 0.8469 (t80) cc_final: 0.8130 (t80) REVERT: h 70 VAL cc_start: 0.8630 (t) cc_final: 0.8426 (m) REVERT: h 85 TYR cc_start: 0.9320 (m-10) cc_final: 0.9099 (m-10) REVERT: h 87 ARG cc_start: 0.8721 (mmt180) cc_final: 0.8219 (mmt180) REVERT: h 95 MET cc_start: 0.9508 (mtp) cc_final: 0.9302 (mtp) REVERT: i 27 ILE cc_start: 0.8987 (tp) cc_final: 0.8680 (tp) REVERT: i 53 LEU cc_start: 0.8504 (tp) cc_final: 0.8138 (pp) REVERT: i 56 MET cc_start: 0.8983 (tmm) cc_final: 0.8694 (ptp) REVERT: i 59 LYS cc_start: 0.8716 (mppt) cc_final: 0.8180 (mptt) REVERT: i 72 SER cc_start: 0.8843 (t) cc_final: 0.8617 (p) REVERT: i 80 HIS cc_start: 0.9022 (t-170) cc_final: 0.8617 (t-170) REVERT: j 8 ILE cc_start: 0.8419 (mm) cc_final: 0.8086 (mm) REVERT: j 48 ARG cc_start: 0.8165 (ttm170) cc_final: 0.7808 (ttm170) REVERT: j 88 MET cc_start: 0.6168 (mpp) cc_final: 0.5444 (mpp) REVERT: j 97 ASP cc_start: 0.9220 (t0) cc_final: 0.8634 (t0) REVERT: j 99 GLN cc_start: 0.9165 (mm110) cc_final: 0.8512 (mm110) REVERT: k 43 TRP cc_start: 0.7923 (p-90) cc_final: 0.7541 (p-90) REVERT: k 45 THR cc_start: 0.8638 (p) cc_final: 0.8370 (p) REVERT: k 51 PHE cc_start: 0.8386 (m-10) cc_final: 0.7963 (m-80) REVERT: k 68 ARG cc_start: 0.8869 (mtp180) cc_final: 0.8527 (mmt180) REVERT: k 82 GLU cc_start: 0.8992 (tp30) cc_final: 0.8571 (tp30) REVERT: l 9 LYS cc_start: 0.9238 (tmtt) cc_final: 0.8799 (tmtt) REVERT: l 37 TYR cc_start: 0.9155 (p90) cc_final: 0.8904 (p90) REVERT: l 71 HIS cc_start: 0.8843 (p90) cc_final: 0.8552 (p90) REVERT: l 81 ILE cc_start: 0.8570 (mm) cc_final: 0.8258 (mm) REVERT: m 22 TYR cc_start: 0.8930 (t80) cc_final: 0.8638 (t80) REVERT: m 57 ASP cc_start: 0.9333 (p0) cc_final: 0.9025 (p0) REVERT: m 79 LEU cc_start: 0.9698 (mt) cc_final: 0.9347 (tp) REVERT: n 41 TRP cc_start: 0.9206 (t-100) cc_final: 0.8673 (t60) REVERT: n 70 HIS cc_start: 0.8921 (m-70) cc_final: 0.8353 (m-70) REVERT: n 79 SER cc_start: 0.8822 (t) cc_final: 0.8583 (t) REVERT: n 99 SER cc_start: 0.6836 (p) cc_final: 0.6551 (p) REVERT: o 57 ARG cc_start: 0.9148 (ttm170) cc_final: 0.8597 (ttp80) REVERT: o 61 GLN cc_start: 0.9438 (tt0) cc_final: 0.9100 (mm-40) REVERT: o 83 ARG cc_start: 0.8470 (ttp-170) cc_final: 0.7775 (tpt90) REVERT: p 1 MET cc_start: 0.6648 (mtm) cc_final: 0.4931 (mmp) REVERT: p 34 GLU cc_start: 0.8976 (pt0) cc_final: 0.8707 (pp20) REVERT: p 77 GLU cc_start: 0.9340 (mt-10) cc_final: 0.8939 (tp30) REVERT: q 10 ARG cc_start: 0.8990 (tmm160) cc_final: 0.8714 (tmm-80) REVERT: q 44 HIS cc_start: 0.9397 (m-70) cc_final: 0.8803 (m170) REVERT: r 31 TYR cc_start: 0.8860 (m-80) cc_final: 0.8464 (m-80) REVERT: r 49 LYS cc_start: 0.8982 (ptpp) cc_final: 0.8116 (tppt) REVERT: r 50 TYR cc_start: 0.9059 (m-80) cc_final: 0.8301 (m-80) REVERT: r 51 GLN cc_start: 0.9522 (mm110) cc_final: 0.9120 (mm-40) REVERT: r 52 ARG cc_start: 0.9109 (ttp-110) cc_final: 0.8575 (ttp-170) REVERT: r 53 GLN cc_start: 0.9255 (mt0) cc_final: 0.8876 (mt0) REVERT: r 65 SER cc_start: 0.7798 (t) cc_final: 0.7420 (t) REVERT: r 69 TYR cc_start: 0.8309 (m-80) cc_final: 0.7748 (m-80) REVERT: s 43 MET cc_start: 0.8191 (mmp) cc_final: 0.7985 (mmm) REVERT: s 63 ASP cc_start: 0.8694 (p0) cc_final: 0.8247 (m-30) REVERT: s 79 TYR cc_start: 0.8912 (p90) cc_final: 0.8356 (p90) REVERT: s 80 ARG cc_start: 0.8959 (mmt90) cc_final: 0.8163 (mtm-85) REVERT: t 20 ASN cc_start: 0.8768 (t0) cc_final: 0.8424 (t0) REVERT: t 27 MET cc_start: 0.9315 (mpp) cc_final: 0.8956 (mmm) REVERT: t 30 PHE cc_start: 0.9587 (m-80) cc_final: 0.9206 (m-10) REVERT: t 53 MET cc_start: 0.9278 (ppp) cc_final: 0.8891 (ppp) REVERT: t 58 ASP cc_start: 0.8358 (t0) cc_final: 0.8017 (t0) REVERT: t 81 GLN cc_start: 0.9141 (mm-40) cc_final: 0.8517 (mm-40) REVERT: u 42 THR cc_start: 0.8653 (p) cc_final: 0.8356 (p) REVERT: u 46 ARG cc_start: 0.8992 (mtp85) cc_final: 0.8782 (mtp85) REVERT: C 22 GLU cc_start: 0.9347 (pm20) cc_final: 0.9096 (pm20) REVERT: C 57 HIS cc_start: 0.9649 (t-90) cc_final: 0.9443 (t70) REVERT: C 99 GLU cc_start: 0.8517 (tm-30) cc_final: 0.7912 (tm-30) REVERT: C 131 MET cc_start: 0.9638 (mtm) cc_final: 0.9308 (mtm) REVERT: C 145 MET cc_start: 0.8916 (mmt) cc_final: 0.8627 (mtp) REVERT: C 184 GLU cc_start: 0.8921 (mt-10) cc_final: 0.8560 (mp0) REVERT: C 238 ASN cc_start: 0.8530 (m110) cc_final: 0.8308 (m110) REVERT: D 8 LYS cc_start: 0.9067 (ttpt) cc_final: 0.8333 (ttmt) REVERT: D 11 MET cc_start: 0.8131 (mtp) cc_final: 0.7785 (mtp) REVERT: D 64 GLU cc_start: 0.9564 (mt-10) cc_final: 0.9292 (mm-30) REVERT: D 127 PHE cc_start: 0.7809 (m-80) cc_final: 0.7201 (m-80) REVERT: D 148 GLN cc_start: 0.8510 (mp10) cc_final: 0.8239 (mp10) REVERT: D 161 MET cc_start: 0.8240 (mtm) cc_final: 0.7779 (ptp) REVERT: D 165 MET cc_start: 0.9355 (ppp) cc_final: 0.9045 (ppp) REVERT: D 168 GLU cc_start: 0.9104 (tm-30) cc_final: 0.8143 (mt-10) REVERT: E 1 MET cc_start: 0.8086 (mtm) cc_final: 0.7564 (mtm) REVERT: E 12 LEU cc_start: 0.8374 (mt) cc_final: 0.7878 (mp) REVERT: E 43 THR cc_start: 0.8541 (p) cc_final: 0.7762 (t) REVERT: E 53 THR cc_start: 0.8606 (m) cc_final: 0.8014 (p) REVERT: E 74 LYS cc_start: 0.9450 (mtmt) cc_final: 0.9116 (mttp) REVERT: E 78 TRP cc_start: 0.8834 (m100) cc_final: 0.8098 (m100) REVERT: E 97 ASN cc_start: 0.9053 (m-40) cc_final: 0.8784 (m-40) REVERT: E 111 GLU cc_start: 0.9589 (tp30) cc_final: 0.9047 (tm-30) REVERT: E 112 LEU cc_start: 0.9541 (mt) cc_final: 0.9292 (mm) REVERT: E 115 GLN cc_start: 0.9538 (tp40) cc_final: 0.9214 (tm-30) REVERT: E 147 LEU cc_start: 0.9176 (tt) cc_final: 0.8872 (tp) REVERT: E 163 ASN cc_start: 0.8655 (t0) cc_final: 0.7492 (m-40) REVERT: E 184 ASP cc_start: 0.8732 (m-30) cc_final: 0.8482 (m-30) REVERT: F 25 MET cc_start: 0.8815 (mmp) cc_final: 0.8402 (mtp) REVERT: F 26 GLN cc_start: 0.8439 (mt0) cc_final: 0.7505 (tp40) REVERT: F 71 LYS cc_start: 0.9569 (tttt) cc_final: 0.9248 (mmtm) REVERT: F 129 MET cc_start: 0.8977 (ptp) cc_final: 0.8674 (ptp) REVERT: F 174 PHE cc_start: 0.7251 (m-10) cc_final: 0.6779 (m-10) REVERT: G 8 VAL cc_start: 0.8533 (t) cc_final: 0.8217 (t) REVERT: G 31 GLU cc_start: 0.8894 (tt0) cc_final: 0.8439 (tm-30) REVERT: G 32 LEU cc_start: 0.9208 (mt) cc_final: 0.8835 (mt) REVERT: G 84 LYS cc_start: 0.9488 (mmtt) cc_final: 0.9247 (mmtm) REVERT: G 94 ARG cc_start: 0.8971 (mmt-90) cc_final: 0.8737 (ttp80) REVERT: G 116 LEU cc_start: 0.8923 (mm) cc_final: 0.8387 (tp) REVERT: G 120 ILE cc_start: 0.8372 (mp) cc_final: 0.7910 (mp) REVERT: G 127 GLN cc_start: 0.9311 (tp-100) cc_final: 0.9027 (tp-100) REVERT: G 156 TYR cc_start: 0.9052 (m-80) cc_final: 0.8794 (m-10) REVERT: G 172 GLU cc_start: 0.8394 (mp0) cc_final: 0.8172 (mp0) REVERT: I 116 MET cc_start: 0.4592 (tpt) cc_final: 0.3189 (tpt) REVERT: H 33 GLN cc_start: 0.9157 (mm110) cc_final: 0.8955 (mm-40) REVERT: J 35 ARG cc_start: 0.8089 (mmt90) cc_final: 0.7787 (mmm-85) REVERT: J 52 ASP cc_start: 0.8421 (m-30) cc_final: 0.7600 (m-30) REVERT: J 65 THR cc_start: 0.9180 (p) cc_final: 0.8759 (p) REVERT: J 68 LYS cc_start: 0.9250 (ttmt) cc_final: 0.9023 (mtpt) REVERT: J 71 ASP cc_start: 0.8637 (m-30) cc_final: 0.8361 (m-30) REVERT: J 89 PHE cc_start: 0.9705 (t80) cc_final: 0.9444 (t80) REVERT: J 91 GLU cc_start: 0.9675 (tm-30) cc_final: 0.9351 (tm-30) REVERT: J 92 MET cc_start: 0.9488 (mmm) cc_final: 0.9197 (mmm) REVERT: J 108 MET cc_start: 0.8927 (mtm) cc_final: 0.8604 (ttp) REVERT: J 116 ARG cc_start: 0.9181 (mtm-85) cc_final: 0.8800 (mtt180) REVERT: J 118 MET cc_start: 0.8290 (ptt) cc_final: 0.7416 (mtt) REVERT: K 20 MET cc_start: 0.8372 (ttp) cc_final: 0.8051 (ttp) REVERT: K 23 LYS cc_start: 0.7773 (tmtt) cc_final: 0.6971 (tttm) REVERT: K 25 LEU cc_start: 0.8957 (mt) cc_final: 0.8583 (mt) REVERT: K 79 PHE cc_start: 0.9153 (m-80) cc_final: 0.8377 (m-10) REVERT: K 84 CYS cc_start: 0.9583 (p) cc_final: 0.9291 (p) REVERT: L 50 PHE cc_start: 0.9295 (t80) cc_final: 0.8761 (t80) REVERT: L 58 TYR cc_start: 0.8815 (p90) cc_final: 0.8367 (p90) REVERT: L 99 ASN cc_start: 0.8244 (t0) cc_final: 0.7373 (p0) REVERT: L 107 PHE cc_start: 0.9053 (m-80) cc_final: 0.8662 (t80) REVERT: L 125 LEU cc_start: 0.8740 (mp) cc_final: 0.8070 (tt) REVERT: M 30 SER cc_start: 0.9495 (m) cc_final: 0.9081 (p) REVERT: M 31 PHE cc_start: 0.8770 (m-80) cc_final: 0.8416 (m-80) REVERT: M 47 GLU cc_start: 0.9313 (mm-30) cc_final: 0.9005 (tp30) REVERT: M 64 TRP cc_start: 0.9141 (m-90) cc_final: 0.8029 (m-90) REVERT: M 73 ILE cc_start: 0.9476 (tp) cc_final: 0.9163 (tp) REVERT: M 103 TYR cc_start: 0.9215 (m-80) cc_final: 0.8708 (m-80) REVERT: M 104 GLU cc_start: 0.8497 (mt-10) cc_final: 0.8132 (mt-10) REVERT: M 105 MET cc_start: 0.8947 (ptm) cc_final: 0.8525 (ptm) REVERT: M 106 ASP cc_start: 0.9324 (p0) cc_final: 0.9055 (p0) REVERT: M 136 MET cc_start: 0.8232 (ppp) cc_final: 0.7757 (ppp) REVERT: N 18 GLN cc_start: 0.9214 (pt0) cc_final: 0.8974 (tm-30) REVERT: N 79 LEU cc_start: 0.9577 (mm) cc_final: 0.9302 (mm) REVERT: O 16 ARG cc_start: 0.9309 (mmt-90) cc_final: 0.8947 (mmp80) REVERT: O 34 HIS cc_start: 0.8735 (m-70) cc_final: 0.8017 (m90) REVERT: O 40 ILE cc_start: 0.9046 (tp) cc_final: 0.8578 (tp) REVERT: O 85 LYS cc_start: 0.8525 (mmmt) cc_final: 0.8290 (ttpt) REVERT: O 92 PHE cc_start: 0.8904 (t80) cc_final: 0.8332 (t80) REVERT: P 36 LYS cc_start: 0.9173 (mmtp) cc_final: 0.8783 (mppt) REVERT: P 55 HIS cc_start: 0.9122 (m90) cc_final: 0.8322 (m170) REVERT: P 61 ARG cc_start: 0.8681 (tpt90) cc_final: 0.8176 (tpt90) REVERT: Q 23 TYR cc_start: 0.9401 (m-80) cc_final: 0.8531 (m-80) REVERT: Q 35 PHE cc_start: 0.9654 (t80) cc_final: 0.9238 (t80) REVERT: Q 58 GLN cc_start: 0.9597 (pt0) cc_final: 0.9237 (pp30) REVERT: Q 78 PHE cc_start: 0.9322 (t80) cc_final: 0.9067 (t80) REVERT: R 12 HIS cc_start: 0.8695 (m-70) cc_final: 0.8484 (m-70) REVERT: R 22 LEU cc_start: 0.8225 (tp) cc_final: 0.7965 (tp) REVERT: R 31 GLU cc_start: 0.8877 (mp0) cc_final: 0.8606 (mp0) REVERT: R 35 PHE cc_start: 0.7801 (m-80) cc_final: 0.7583 (m-80) REVERT: R 40 MET cc_start: 0.5808 (tpp) cc_final: 0.5015 (tpp) REVERT: R 45 GLU cc_start: 0.8516 (tm-30) cc_final: 0.8286 (tm-30) REVERT: R 60 LYS cc_start: 0.8956 (pttm) cc_final: 0.8499 (tptp) REVERT: S 42 LYS cc_start: 0.9047 (ptmt) cc_final: 0.8770 (ptpt) REVERT: S 65 ASP cc_start: 0.7793 (t0) cc_final: 0.7147 (t0) REVERT: S 98 LYS cc_start: 0.9120 (mmtt) cc_final: 0.8003 (mtmm) REVERT: T 1 MET cc_start: 0.8088 (ptm) cc_final: 0.7831 (ptt) REVERT: T 11 LEU cc_start: 0.9298 (mt) cc_final: 0.9047 (mt) REVERT: T 24 MET cc_start: 0.8543 (mmp) cc_final: 0.8268 (mmt) REVERT: T 28 ASN cc_start: 0.8945 (t0) cc_final: 0.8488 (t0) REVERT: T 69 ARG cc_start: 0.8805 (ptm160) cc_final: 0.8333 (ttp-110) REVERT: T 81 LYS cc_start: 0.9247 (ttmt) cc_final: 0.8824 (ttmt) REVERT: V 24 ASN cc_start: 0.9154 (t0) cc_final: 0.8811 (t0) REVERT: V 25 LYS cc_start: 0.9682 (mttt) cc_final: 0.9420 (mmtm) REVERT: V 31 TYR cc_start: 0.8738 (p90) cc_final: 0.8049 (p90) REVERT: V 44 HIS cc_start: 0.8745 (t-90) cc_final: 0.8518 (t-90) REVERT: V 59 GLU cc_start: 0.7658 (tm-30) cc_final: 0.7307 (tm-30) REVERT: V 71 LYS cc_start: 0.8593 (mmtm) cc_final: 0.8029 (mmmm) REVERT: V 75 GLN cc_start: 0.9476 (tp40) cc_final: 0.9091 (tm-30) REVERT: V 78 GLN cc_start: 0.9168 (tp40) cc_final: 0.8918 (tm-30) REVERT: V 91 PHE cc_start: 0.9174 (m-80) cc_final: 0.8973 (m-80) REVERT: W 51 ARG cc_start: 0.9107 (mtp-110) cc_final: 0.8686 (ttm170) REVERT: X 36 ARG cc_start: 0.9080 (ttp-170) cc_final: 0.8435 (ttp-110) REVERT: X 69 GLU cc_start: 0.8999 (mt-10) cc_final: 0.8647 (mt-10) REVERT: Y 12 GLU cc_start: 0.9526 (mp0) cc_final: 0.9272 (mp0) REVERT: Y 19 LEU cc_start: 0.9435 (mm) cc_final: 0.8937 (mt) REVERT: Y 24 GLU cc_start: 0.9199 (mt-10) cc_final: 0.8622 (mp0) REVERT: Y 44 LYS cc_start: 0.9379 (ttmt) cc_final: 0.9040 (mtmm) REVERT: Z 16 LEU cc_start: 0.9709 (tt) cc_final: 0.9442 (tt) REVERT: Z 20 LYS cc_start: 0.9689 (mtmm) cc_final: 0.9452 (mttp) REVERT: 0 3 GLN cc_start: 0.9532 (pm20) cc_final: 0.9257 (pm20) REVERT: 0 12 ARG cc_start: 0.9761 (ptm-80) cc_final: 0.9525 (ptm160) REVERT: 0 45 ASP cc_start: 0.9263 (t0) cc_final: 0.8885 (p0) REVERT: 1 25 ASN cc_start: 0.9307 (t0) cc_final: 0.9091 (t0) REVERT: 2 11 LYS cc_start: 0.9207 (ttmm) cc_final: 0.8934 (ttmt) REVERT: 4 34 LYS cc_start: 0.9109 (ttmt) cc_final: 0.8777 (ttmt) REVERT: 4 35 GLN cc_start: 0.9229 (mt0) cc_final: 0.8993 (mt0) outliers start: 2 outliers final: 1 residues processed: 1890 average time/residue: 1.3810 time to fit residues: 4486.3050 Evaluate side-chains 1587 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1586 time to evaluate : 7.832 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1035 random chunks: chunk 336 optimal weight: 5.9990 chunk 900 optimal weight: 20.0000 chunk 197 optimal weight: 30.0000 chunk 587 optimal weight: 20.0000 chunk 246 optimal weight: 9.9990 chunk 1001 optimal weight: 6.9990 chunk 831 optimal weight: 10.0000 chunk 463 optimal weight: 30.0000 chunk 83 optimal weight: 30.0000 chunk 331 optimal weight: 3.9990 chunk 525 optimal weight: 20.0000 overall best weight: 7.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 17 HIS ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 189 HIS ** d 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 39 ASN l 58 ASN n 48 GLN C 85 ASN E 30 GLN ** F 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 38 GLN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 71 ASN ** R 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 GLN ** R 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 61 ASN T 48 GLN ** U 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 88 HIS W 42 HIS ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 4 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8551 moved from start: 0.4425 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 160905 Z= 0.210 Angle : 0.675 14.127 240933 Z= 0.362 Chirality : 0.034 0.425 30715 Planarity : 0.007 0.123 12796 Dihedral : 24.159 179.821 80983 Min Nonbonded Distance : 1.975 Molprobity Statistics. All-atom Clashscore : 22.74 Ramachandran Plot: Outliers : 0.49 % Allowed : 6.88 % Favored : 92.63 % Rotamer: Outliers : 0.04 % Allowed : 2.58 % Favored : 97.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.42 (0.11), residues: 5724 helix: -0.02 (0.12), residues: 1844 sheet: -1.84 (0.15), residues: 1013 loop : -1.14 (0.11), residues: 2867 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.002 TRP c 17 HIS 0.010 0.001 HIS R 82 PHE 0.027 0.002 PHE b 49 TYR 0.035 0.002 TYR d 203 ARG 0.019 0.001 ARG O 25 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1876 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1874 time to evaluate : 6.234 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 26 MET cc_start: 0.7873 (mpp) cc_final: 0.7313 (mpp) REVERT: b 29 PHE cc_start: 0.7884 (m-80) cc_final: 0.7590 (m-80) REVERT: b 40 ILE cc_start: 0.9130 (mt) cc_final: 0.8907 (pt) REVERT: b 51 GLU cc_start: 0.8780 (tm-30) cc_final: 0.8462 (tm-30) REVERT: b 55 GLU cc_start: 0.9333 (mm-30) cc_final: 0.8981 (mm-30) REVERT: b 72 LYS cc_start: 0.6429 (mmtt) cc_final: 0.6139 (tppt) REVERT: b 88 GLN cc_start: 0.7578 (tp-100) cc_final: 0.7114 (tp-100) REVERT: b 89 PHE cc_start: 0.7181 (m-80) cc_final: 0.6412 (m-80) REVERT: b 90 PHE cc_start: 0.8354 (p90) cc_final: 0.7911 (p90) REVERT: b 180 ILE cc_start: 0.7672 (mm) cc_final: 0.7420 (tt) REVERT: b 191 ASP cc_start: 0.9122 (m-30) cc_final: 0.8432 (p0) REVERT: b 221 ARG cc_start: 0.9021 (mmm-85) cc_final: 0.8640 (mmm-85) REVERT: c 2 GLN cc_start: 0.8177 (pm20) cc_final: 0.7359 (mp10) REVERT: c 11 LEU cc_start: 0.8979 (mt) cc_final: 0.8648 (mt) REVERT: c 55 VAL cc_start: 0.9103 (t) cc_final: 0.8886 (t) REVERT: c 57 GLU cc_start: 0.9354 (mt-10) cc_final: 0.9033 (mp0) REVERT: c 75 VAL cc_start: 0.8052 (t) cc_final: 0.7833 (m) REVERT: c 111 ASP cc_start: 0.9634 (t0) cc_final: 0.9350 (t0) REVERT: c 114 LEU cc_start: 0.9652 (mm) cc_final: 0.9189 (mm) REVERT: c 156 LEU cc_start: 0.8970 (mp) cc_final: 0.8571 (mt) REVERT: c 175 HIS cc_start: 0.8324 (m90) cc_final: 0.7946 (m-70) REVERT: c 182 ASP cc_start: 0.8663 (m-30) cc_final: 0.8447 (m-30) REVERT: c 198 LYS cc_start: 0.9268 (mtmt) cc_final: 0.8832 (mppt) REVERT: d 35 GLN cc_start: 0.9217 (mt0) cc_final: 0.8655 (tm-30) REVERT: d 57 LYS cc_start: 0.9486 (tptp) cc_final: 0.9257 (tptp) REVERT: d 103 ARG cc_start: 0.8714 (mmt180) cc_final: 0.8218 (mmp80) REVERT: e 28 ARG cc_start: 0.7232 (mmp80) cc_final: 0.6828 (mmp80) REVERT: e 53 ARG cc_start: 0.8869 (mtp-110) cc_final: 0.8561 (ttm110) REVERT: e 111 ARG cc_start: 0.8709 (mtm180) cc_final: 0.8327 (ptp90) REVERT: e 137 ARG cc_start: 0.9142 (ptp-110) cc_final: 0.8691 (ptp-170) REVERT: e 146 MET cc_start: 0.8406 (tmm) cc_final: 0.7814 (tmm) REVERT: e 147 ASN cc_start: 0.9230 (t0) cc_final: 0.8993 (t0) REVERT: f 1 MET cc_start: 0.7648 (mmp) cc_final: 0.5856 (ptm) REVERT: f 4 TYR cc_start: 0.8622 (m-80) cc_final: 0.8122 (m-10) REVERT: f 5 GLU cc_start: 0.8661 (mp0) cc_final: 0.8338 (mp0) REVERT: f 21 MET cc_start: 0.8673 (tpp) cc_final: 0.8439 (tpp) REVERT: f 46 GLN cc_start: 0.8423 (pp30) cc_final: 0.8093 (pp30) REVERT: f 81 ASN cc_start: 0.9309 (m110) cc_final: 0.8966 (m110) REVERT: f 86 ARG cc_start: 0.8085 (ttm-80) cc_final: 0.6829 (ttt180) REVERT: g 30 MET cc_start: 0.7603 (tmm) cc_final: 0.6990 (tmm) REVERT: g 37 THR cc_start: 0.9154 (t) cc_final: 0.8793 (p) REVERT: g 76 SER cc_start: 0.9600 (m) cc_final: 0.9371 (m) REVERT: g 77 ARG cc_start: 0.6558 (ttt90) cc_final: 0.5932 (ttt180) REVERT: g 100 MET cc_start: 0.9540 (ptm) cc_final: 0.9009 (tmm) REVERT: g 132 THR cc_start: 0.9311 (m) cc_final: 0.9068 (p) REVERT: h 12 ARG cc_start: 0.9341 (mtp85) cc_final: 0.8760 (mtp85) REVERT: h 33 VAL cc_start: 0.9134 (t) cc_final: 0.8885 (t) REVERT: h 65 PHE cc_start: 0.8475 (t80) cc_final: 0.8072 (t80) REVERT: h 85 TYR cc_start: 0.9252 (m-10) cc_final: 0.9049 (m-10) REVERT: h 95 MET cc_start: 0.9509 (mtp) cc_final: 0.9157 (ttm) REVERT: h 110 MET cc_start: 0.9179 (pmm) cc_final: 0.8969 (pmm) REVERT: i 45 MET cc_start: 0.8087 (pmm) cc_final: 0.7703 (pmm) REVERT: i 53 LEU cc_start: 0.8461 (tp) cc_final: 0.8138 (pp) REVERT: i 80 HIS cc_start: 0.9020 (t-170) cc_final: 0.8610 (t-170) REVERT: j 8 ILE cc_start: 0.8385 (mm) cc_final: 0.8069 (mm) REVERT: j 47 GLU cc_start: 0.8810 (mm-30) cc_final: 0.8555 (mm-30) REVERT: j 48 ARG cc_start: 0.8231 (ttm170) cc_final: 0.7821 (ttm170) REVERT: j 97 ASP cc_start: 0.9229 (t0) cc_final: 0.8639 (t0) REVERT: j 99 GLN cc_start: 0.9193 (mm110) cc_final: 0.8572 (mm110) REVERT: k 43 TRP cc_start: 0.7907 (p-90) cc_final: 0.7550 (p-90) REVERT: k 45 THR cc_start: 0.8520 (p) cc_final: 0.8275 (p) REVERT: k 51 PHE cc_start: 0.8535 (m-10) cc_final: 0.7912 (m-80) REVERT: k 68 ARG cc_start: 0.8855 (mtp180) cc_final: 0.8509 (mmt180) REVERT: k 80 ASN cc_start: 0.8511 (p0) cc_final: 0.8135 (p0) REVERT: k 82 GLU cc_start: 0.8923 (tp30) cc_final: 0.8042 (mp0) REVERT: k 83 VAL cc_start: 0.9166 (p) cc_final: 0.8965 (p) REVERT: k 107 THR cc_start: 0.9121 (p) cc_final: 0.8802 (p) REVERT: l 9 LYS cc_start: 0.9282 (tmtt) cc_final: 0.8799 (tmtt) REVERT: l 28 GLN cc_start: 0.9095 (mp10) cc_final: 0.8008 (tm-30) REVERT: l 37 TYR cc_start: 0.9201 (p90) cc_final: 0.8933 (p90) REVERT: l 71 HIS cc_start: 0.8794 (p90) cc_final: 0.8492 (p90) REVERT: l 81 ILE cc_start: 0.8538 (mm) cc_final: 0.8225 (mm) REVERT: m 22 TYR cc_start: 0.8923 (t80) cc_final: 0.8712 (t80) REVERT: m 80 MET cc_start: 0.7820 (ttm) cc_final: 0.6974 (tpp) REVERT: n 41 TRP cc_start: 0.9193 (t-100) cc_final: 0.8696 (t60) REVERT: n 70 HIS cc_start: 0.8796 (m-70) cc_final: 0.8243 (m-70) REVERT: n 99 SER cc_start: 0.6761 (p) cc_final: 0.6466 (p) REVERT: o 31 LEU cc_start: 0.9525 (pp) cc_final: 0.9058 (pp) REVERT: o 35 ILE cc_start: 0.9278 (pt) cc_final: 0.8981 (pt) REVERT: o 57 ARG cc_start: 0.9111 (ttm170) cc_final: 0.8587 (ttp80) REVERT: o 61 GLN cc_start: 0.9418 (tt0) cc_final: 0.9217 (mt0) REVERT: o 62 ARG cc_start: 0.9317 (mtp-110) cc_final: 0.8885 (ttm110) REVERT: o 83 ARG cc_start: 0.8291 (ttp-170) cc_final: 0.7509 (tpt90) REVERT: p 13 LYS cc_start: 0.8972 (mmtm) cc_final: 0.8549 (mmtm) REVERT: p 34 GLU cc_start: 0.8879 (pt0) cc_final: 0.8657 (pp20) REVERT: p 59 HIS cc_start: 0.9291 (t-90) cc_final: 0.9080 (t-90) REVERT: p 77 GLU cc_start: 0.9346 (mt-10) cc_final: 0.8937 (tp30) REVERT: q 10 ARG cc_start: 0.9034 (tmm160) cc_final: 0.8735 (tmm-80) REVERT: q 19 SER cc_start: 0.8723 (t) cc_final: 0.8500 (p) REVERT: q 27 PHE cc_start: 0.9095 (t80) cc_final: 0.8871 (t80) REVERT: q 41 THR cc_start: 0.8736 (m) cc_final: 0.8463 (m) REVERT: q 43 LEU cc_start: 0.9409 (mt) cc_final: 0.9132 (mm) REVERT: q 44 HIS cc_start: 0.9395 (m-70) cc_final: 0.9122 (m-70) REVERT: r 31 TYR cc_start: 0.8782 (m-80) cc_final: 0.8379 (m-80) REVERT: r 49 LYS cc_start: 0.8955 (ptpp) cc_final: 0.8255 (tppt) REVERT: r 50 TYR cc_start: 0.9013 (m-80) cc_final: 0.8201 (m-80) REVERT: r 52 ARG cc_start: 0.9158 (ttp-110) cc_final: 0.8849 (mtm-85) REVERT: r 53 GLN cc_start: 0.9204 (mt0) cc_final: 0.8686 (mt0) REVERT: r 58 ILE cc_start: 0.9479 (mm) cc_final: 0.9243 (mm) REVERT: r 59 LYS cc_start: 0.8969 (mttp) cc_final: 0.8721 (mtmm) REVERT: r 65 SER cc_start: 0.7729 (t) cc_final: 0.6879 (m) REVERT: r 67 LEU cc_start: 0.8926 (mm) cc_final: 0.8714 (mm) REVERT: r 69 TYR cc_start: 0.8286 (m-80) cc_final: 0.7701 (m-80) REVERT: s 43 MET cc_start: 0.8202 (mmp) cc_final: 0.7974 (mmm) REVERT: s 63 ASP cc_start: 0.8597 (p0) cc_final: 0.8264 (m-30) REVERT: s 79 TYR cc_start: 0.8878 (p90) cc_final: 0.8292 (p90) REVERT: s 80 ARG cc_start: 0.8940 (mmt90) cc_final: 0.8177 (mtm-85) REVERT: t 20 ASN cc_start: 0.8813 (t0) cc_final: 0.8445 (t0) REVERT: t 30 PHE cc_start: 0.9574 (m-80) cc_final: 0.9228 (m-10) REVERT: t 50 PHE cc_start: 0.8625 (t80) cc_final: 0.8211 (t80) REVERT: t 58 ASP cc_start: 0.8464 (t0) cc_final: 0.7989 (t0) REVERT: t 81 GLN cc_start: 0.9121 (mm-40) cc_final: 0.8519 (mm-40) REVERT: C 22 GLU cc_start: 0.9311 (pm20) cc_final: 0.9109 (pm20) REVERT: C 57 HIS cc_start: 0.9576 (t-90) cc_final: 0.9348 (t70) REVERT: C 99 GLU cc_start: 0.8367 (tm-30) cc_final: 0.7910 (tm-30) REVERT: C 131 MET cc_start: 0.9609 (mtm) cc_final: 0.9273 (mtm) REVERT: C 144 GLU cc_start: 0.7738 (tt0) cc_final: 0.7517 (tt0) REVERT: C 145 MET cc_start: 0.9052 (mmt) cc_final: 0.8707 (mtp) REVERT: C 184 GLU cc_start: 0.8829 (mt-10) cc_final: 0.7932 (tp30) REVERT: D 1 MET cc_start: 0.8446 (ptp) cc_final: 0.8149 (ptm) REVERT: D 8 LYS cc_start: 0.9052 (ttpt) cc_final: 0.8318 (ttmt) REVERT: D 11 MET cc_start: 0.8208 (mtp) cc_final: 0.7823 (mtp) REVERT: D 64 GLU cc_start: 0.9546 (mt-10) cc_final: 0.9280 (mm-30) REVERT: D 127 PHE cc_start: 0.7707 (m-80) cc_final: 0.7276 (m-80) REVERT: D 148 GLN cc_start: 0.8458 (mp10) cc_final: 0.8212 (mp10) REVERT: D 161 MET cc_start: 0.8251 (mtm) cc_final: 0.7991 (ptp) REVERT: D 165 MET cc_start: 0.9375 (ppp) cc_final: 0.8871 (ppp) REVERT: D 168 GLU cc_start: 0.9039 (tm-30) cc_final: 0.8186 (mp0) REVERT: D 190 LYS cc_start: 0.8131 (tttt) cc_final: 0.7525 (tttp) REVERT: D 199 SER cc_start: 0.9477 (t) cc_final: 0.9137 (p) REVERT: E 1 MET cc_start: 0.8110 (mtm) cc_final: 0.7669 (mtm) REVERT: E 12 LEU cc_start: 0.8304 (mt) cc_final: 0.7821 (mp) REVERT: E 22 ASP cc_start: 0.8856 (m-30) cc_final: 0.8529 (m-30) REVERT: E 43 THR cc_start: 0.8584 (p) cc_final: 0.7811 (t) REVERT: E 53 THR cc_start: 0.8558 (m) cc_final: 0.7959 (p) REVERT: E 74 LYS cc_start: 0.9465 (mtmt) cc_final: 0.9068 (mttp) REVERT: E 78 TRP cc_start: 0.8852 (m100) cc_final: 0.8162 (m100) REVERT: E 97 ASN cc_start: 0.9144 (m-40) cc_final: 0.8807 (m-40) REVERT: E 111 GLU cc_start: 0.9589 (tp30) cc_final: 0.9031 (tm-30) REVERT: E 112 LEU cc_start: 0.9490 (mt) cc_final: 0.9233 (mm) REVERT: E 115 GLN cc_start: 0.9541 (tp40) cc_final: 0.9262 (tm-30) REVERT: E 147 LEU cc_start: 0.9131 (tt) cc_final: 0.8879 (tp) REVERT: E 163 ASN cc_start: 0.8443 (t0) cc_final: 0.7514 (t0) REVERT: F 25 MET cc_start: 0.8798 (mmp) cc_final: 0.8184 (mmt) REVERT: F 26 GLN cc_start: 0.8522 (mt0) cc_final: 0.7710 (tp40) REVERT: F 35 LEU cc_start: 0.8106 (mp) cc_final: 0.7823 (tt) REVERT: F 95 MET cc_start: 0.8074 (ptm) cc_final: 0.7791 (ptm) REVERT: F 100 GLU cc_start: 0.8326 (tt0) cc_final: 0.8053 (tp30) REVERT: F 129 MET cc_start: 0.8937 (ptp) cc_final: 0.8551 (pmm) REVERT: F 164 GLU cc_start: 0.8882 (tt0) cc_final: 0.8651 (pt0) REVERT: F 174 PHE cc_start: 0.7374 (m-10) cc_final: 0.6919 (m-10) REVERT: G 8 VAL cc_start: 0.8558 (t) cc_final: 0.8320 (t) REVERT: G 31 GLU cc_start: 0.8887 (tt0) cc_final: 0.8471 (tm-30) REVERT: G 32 LEU cc_start: 0.9237 (mt) cc_final: 0.8859 (mt) REVERT: G 84 LYS cc_start: 0.9516 (mmtt) cc_final: 0.9261 (mmtm) REVERT: G 94 ARG cc_start: 0.8971 (mmt-90) cc_final: 0.8730 (ttp80) REVERT: G 116 LEU cc_start: 0.8922 (mm) cc_final: 0.8387 (tp) REVERT: G 127 GLN cc_start: 0.9299 (tp-100) cc_final: 0.9027 (tp-100) REVERT: G 156 TYR cc_start: 0.9061 (m-80) cc_final: 0.8838 (m-10) REVERT: I 116 MET cc_start: 0.4743 (tpt) cc_final: 0.3370 (tpt) REVERT: J 16 TYR cc_start: 0.9289 (m-10) cc_final: 0.8981 (m-10) REVERT: J 35 ARG cc_start: 0.8146 (mmt90) cc_final: 0.7716 (mmm-85) REVERT: J 52 ASP cc_start: 0.8407 (m-30) cc_final: 0.7360 (m-30) REVERT: J 65 THR cc_start: 0.9182 (p) cc_final: 0.8739 (p) REVERT: J 89 PHE cc_start: 0.9678 (t80) cc_final: 0.9315 (t80) REVERT: J 91 GLU cc_start: 0.9668 (tm-30) cc_final: 0.9339 (tm-30) REVERT: J 92 MET cc_start: 0.9464 (mmm) cc_final: 0.9205 (mmm) REVERT: J 108 MET cc_start: 0.8837 (mtm) cc_final: 0.8472 (ttp) REVERT: J 116 ARG cc_start: 0.9146 (mtm-85) cc_final: 0.8826 (mtt180) REVERT: J 118 MET cc_start: 0.8710 (ptt) cc_final: 0.7437 (mtt) REVERT: J 132 HIS cc_start: 0.9205 (m-70) cc_final: 0.9000 (m-70) REVERT: K 14 SER cc_start: 0.8350 (p) cc_final: 0.7730 (p) REVERT: K 20 MET cc_start: 0.8272 (ttp) cc_final: 0.7812 (ttp) REVERT: K 25 LEU cc_start: 0.8927 (mt) cc_final: 0.8685 (mt) REVERT: K 64 ARG cc_start: 0.9147 (mpp80) cc_final: 0.8548 (tpp80) REVERT: K 84 CYS cc_start: 0.9534 (p) cc_final: 0.9193 (p) REVERT: L 50 PHE cc_start: 0.9282 (t80) cc_final: 0.8707 (t80) REVERT: L 99 ASN cc_start: 0.8112 (t0) cc_final: 0.7225 (p0) REVERT: L 107 PHE cc_start: 0.9021 (m-80) cc_final: 0.8662 (t80) REVERT: L 125 LEU cc_start: 0.8757 (mp) cc_final: 0.8091 (tt) REVERT: M 12 MET cc_start: 0.9277 (ptm) cc_final: 0.8965 (ptm) REVERT: M 30 SER cc_start: 0.9518 (m) cc_final: 0.9144 (p) REVERT: M 31 PHE cc_start: 0.8882 (m-80) cc_final: 0.8542 (m-80) REVERT: M 47 GLU cc_start: 0.9312 (mm-30) cc_final: 0.9066 (tp30) REVERT: M 64 TRP cc_start: 0.9027 (m-90) cc_final: 0.7972 (m-90) REVERT: M 73 ILE cc_start: 0.9311 (tp) cc_final: 0.9055 (tp) REVERT: M 104 GLU cc_start: 0.8494 (mt-10) cc_final: 0.8016 (mt-10) REVERT: M 105 MET cc_start: 0.8952 (ptm) cc_final: 0.8532 (ptm) REVERT: M 106 ASP cc_start: 0.9316 (p0) cc_final: 0.9031 (p0) REVERT: M 136 MET cc_start: 0.8290 (ppp) cc_final: 0.7834 (ppp) REVERT: N 1 MET cc_start: 0.6508 (ptm) cc_final: 0.5863 (ppp) REVERT: N 94 TYR cc_start: 0.6779 (m-10) cc_final: 0.6125 (m-10) REVERT: O 16 ARG cc_start: 0.9286 (mmt-90) cc_final: 0.8945 (mmp80) REVERT: O 17 LYS cc_start: 0.8987 (tptt) cc_final: 0.8717 (tptt) REVERT: O 34 HIS cc_start: 0.8489 (m-70) cc_final: 0.7906 (m-70) REVERT: O 40 ILE cc_start: 0.8980 (tp) cc_final: 0.8519 (tp) REVERT: O 55 GLU cc_start: 0.7140 (pt0) cc_final: 0.6436 (pt0) REVERT: O 85 LYS cc_start: 0.8460 (mmmt) cc_final: 0.8258 (ttpt) REVERT: O 92 PHE cc_start: 0.8925 (t80) cc_final: 0.8364 (t80) REVERT: P 36 LYS cc_start: 0.9179 (mmtp) cc_final: 0.8781 (mppt) REVERT: P 55 HIS cc_start: 0.9108 (m90) cc_final: 0.8338 (m-70) REVERT: P 61 ARG cc_start: 0.8974 (tpt90) cc_final: 0.8568 (tpt90) REVERT: Q 23 TYR cc_start: 0.9392 (m-80) cc_final: 0.8511 (m-80) REVERT: Q 35 PHE cc_start: 0.9655 (t80) cc_final: 0.9233 (t80) REVERT: Q 58 GLN cc_start: 0.9616 (pt0) cc_final: 0.9371 (pp30) REVERT: Q 78 PHE cc_start: 0.9288 (t80) cc_final: 0.9035 (t80) REVERT: R 12 HIS cc_start: 0.8736 (m-70) cc_final: 0.8417 (m-70) REVERT: R 22 LEU cc_start: 0.8020 (tp) cc_final: 0.7690 (tp) REVERT: R 31 GLU cc_start: 0.8903 (mp0) cc_final: 0.8395 (mp0) REVERT: R 40 MET cc_start: 0.6273 (tpp) cc_final: 0.5560 (tpp) REVERT: R 60 LYS cc_start: 0.8968 (pttm) cc_final: 0.8541 (tptp) REVERT: S 3 THR cc_start: 0.8857 (m) cc_final: 0.8639 (p) REVERT: S 42 LYS cc_start: 0.9022 (ptmt) cc_final: 0.8692 (ptpt) REVERT: S 65 ASP cc_start: 0.7781 (t0) cc_final: 0.7569 (t0) REVERT: S 98 LYS cc_start: 0.9087 (mmtt) cc_final: 0.7946 (mtmm) REVERT: T 11 LEU cc_start: 0.9346 (mt) cc_final: 0.9072 (mt) REVERT: T 24 MET cc_start: 0.8503 (mmp) cc_final: 0.8222 (mmt) REVERT: T 28 ASN cc_start: 0.8934 (t0) cc_final: 0.8450 (t0) REVERT: T 69 ARG cc_start: 0.8740 (ptm160) cc_final: 0.8296 (ttp-110) REVERT: T 81 LYS cc_start: 0.9223 (ttmt) cc_final: 0.8816 (ttmt) REVERT: U 8 ASP cc_start: 0.9286 (m-30) cc_final: 0.9023 (m-30) REVERT: V 24 ASN cc_start: 0.9149 (t0) cc_final: 0.8796 (t0) REVERT: V 25 LYS cc_start: 0.9670 (mttt) cc_final: 0.9407 (mmtm) REVERT: V 31 TYR cc_start: 0.8691 (p90) cc_final: 0.8068 (p90) REVERT: V 44 HIS cc_start: 0.8938 (t-90) cc_final: 0.8612 (t-90) REVERT: V 75 GLN cc_start: 0.9497 (tp40) cc_final: 0.9090 (tm-30) REVERT: W 22 PHE cc_start: 0.9234 (m-80) cc_final: 0.8982 (m-10) REVERT: W 51 ARG cc_start: 0.9007 (mtp-110) cc_final: 0.8550 (ttm170) REVERT: X 22 ASN cc_start: 0.9426 (m110) cc_final: 0.9109 (m110) REVERT: X 36 ARG cc_start: 0.9038 (ttp-170) cc_final: 0.8384 (ttp-110) REVERT: X 69 GLU cc_start: 0.8976 (mt-10) cc_final: 0.8616 (mt-10) REVERT: Y 12 GLU cc_start: 0.9500 (mp0) cc_final: 0.9264 (mp0) REVERT: Y 17 GLU cc_start: 0.9447 (pp20) cc_final: 0.8841 (pp20) REVERT: Y 19 LEU cc_start: 0.9450 (mm) cc_final: 0.8992 (mt) REVERT: Y 24 GLU cc_start: 0.9198 (mt-10) cc_final: 0.8604 (mp0) REVERT: Z 16 LEU cc_start: 0.9697 (tt) cc_final: 0.9413 (tt) REVERT: Z 19 HIS cc_start: 0.9340 (m90) cc_final: 0.8999 (m90) REVERT: Z 20 LYS cc_start: 0.9691 (mtmm) cc_final: 0.9422 (mttm) REVERT: Z 46 MET cc_start: 0.9443 (mmm) cc_final: 0.9206 (mmm) REVERT: 0 3 GLN cc_start: 0.9421 (pm20) cc_final: 0.9205 (pm20) REVERT: 0 30 ASP cc_start: 0.8238 (t0) cc_final: 0.7874 (t0) REVERT: 0 45 ASP cc_start: 0.9280 (t0) cc_final: 0.8853 (p0) REVERT: 2 11 LYS cc_start: 0.9208 (ttmm) cc_final: 0.8914 (mttm) REVERT: 2 14 ARG cc_start: 0.9006 (mmt90) cc_final: 0.8427 (tpp80) REVERT: 3 35 LYS cc_start: 0.9316 (mmmt) cc_final: 0.8992 (mmmt) REVERT: 4 1 MET cc_start: 0.9215 (mtm) cc_final: 0.7288 (tpt) REVERT: 4 17 VAL cc_start: 0.9259 (m) cc_final: 0.8983 (p) REVERT: 4 19 ARG cc_start: 0.8971 (mtt-85) cc_final: 0.8695 (mmt90) REVERT: 4 34 LYS cc_start: 0.9050 (ttmt) cc_final: 0.8381 (ttmt) REVERT: 4 37 GLN cc_start: 0.9065 (mt0) cc_final: 0.8659 (tt0) REVERT: 6 23 LYS cc_start: 0.9039 (mttt) cc_final: 0.8674 (mmmm) outliers start: 2 outliers final: 1 residues processed: 1875 average time/residue: 1.3463 time to fit residues: 4327.4539 Evaluate side-chains 1597 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1596 time to evaluate : 6.168 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1035 random chunks: chunk 965 optimal weight: 2.9990 chunk 112 optimal weight: 50.0000 chunk 570 optimal weight: 20.0000 chunk 731 optimal weight: 20.0000 chunk 566 optimal weight: 20.0000 chunk 842 optimal weight: 30.0000 chunk 559 optimal weight: 20.0000 chunk 997 optimal weight: 20.0000 chunk 624 optimal weight: 30.0000 chunk 608 optimal weight: 20.0000 chunk 460 optimal weight: 20.0000 overall best weight: 16.5998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 176 ASN ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 39 ASN ** l 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 127 ASN ** D 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 136 GLN ** F 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 33 GLN H 145 ASN L 35 HIS N 9 GLN ** N 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 38 GLN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 55 HIS ** Q 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 GLN ** R 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 9 HIS U 44 HIS U 45 GLN ** U 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 42 HIS ** X 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 25 GLN ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 18 HIS ** 4 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.5183 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.081 160905 Z= 0.418 Angle : 0.877 16.309 240933 Z= 0.455 Chirality : 0.043 0.398 30715 Planarity : 0.008 0.129 12796 Dihedral : 24.474 179.178 80983 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 37.76 Ramachandran Plot: Outliers : 0.52 % Allowed : 9.08 % Favored : 90.39 % Rotamer: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.97 (0.10), residues: 5724 helix: -0.54 (0.11), residues: 1849 sheet: -1.85 (0.15), residues: 996 loop : -1.56 (0.11), residues: 2879 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.004 TRP c 17 HIS 0.015 0.003 HIS q 46 PHE 0.052 0.003 PHE u 36 TYR 0.025 0.003 TYR c 183 ARG 0.024 0.001 ARG S 8 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1827 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1827 time to evaluate : 6.438 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: b 26 MET cc_start: 0.8098 (mpp) cc_final: 0.7508 (mpp) REVERT: b 29 PHE cc_start: 0.7820 (m-80) cc_final: 0.7600 (m-80) REVERT: b 51 GLU cc_start: 0.8781 (tm-30) cc_final: 0.8398 (tm-30) REVERT: b 55 GLU cc_start: 0.9363 (mm-30) cc_final: 0.8989 (mm-30) REVERT: b 88 GLN cc_start: 0.7713 (tp-100) cc_final: 0.7261 (tp-100) REVERT: b 89 PHE cc_start: 0.7192 (m-80) cc_final: 0.6636 (m-80) REVERT: b 134 LEU cc_start: 0.9163 (mt) cc_final: 0.8887 (pp) REVERT: b 173 LYS cc_start: 0.8496 (tttt) cc_final: 0.8201 (tttt) REVERT: b 191 ASP cc_start: 0.9196 (m-30) cc_final: 0.8430 (p0) REVERT: b 197 PHE cc_start: 0.8389 (m-10) cc_final: 0.8073 (m-10) REVERT: c 11 LEU cc_start: 0.9200 (mt) cc_final: 0.8839 (mt) REVERT: c 24 ASN cc_start: 0.9218 (p0) cc_final: 0.8518 (p0) REVERT: c 57 GLU cc_start: 0.9338 (mt-10) cc_final: 0.9030 (mp0) REVERT: c 99 GLN cc_start: 0.8966 (tp-100) cc_final: 0.8519 (tp-100) REVERT: c 101 ASN cc_start: 0.8966 (t0) cc_final: 0.8751 (t0) REVERT: c 111 ASP cc_start: 0.9526 (t0) cc_final: 0.9259 (t0) REVERT: c 156 LEU cc_start: 0.8935 (mp) cc_final: 0.8506 (mt) REVERT: c 182 ASP cc_start: 0.8703 (m-30) cc_final: 0.8473 (m-30) REVERT: c 198 LYS cc_start: 0.9210 (mtmt) cc_final: 0.8986 (mmtt) REVERT: d 73 ASN cc_start: 0.9526 (m-40) cc_final: 0.9308 (m-40) REVERT: d 103 ARG cc_start: 0.8803 (mmt180) cc_final: 0.8274 (mmp80) REVERT: d 119 HIS cc_start: 0.7911 (m-70) cc_final: 0.7638 (m-70) REVERT: d 189 ASP cc_start: 0.8548 (m-30) cc_final: 0.8292 (m-30) REVERT: d 199 ILE cc_start: 0.9031 (mm) cc_final: 0.8786 (mm) REVERT: e 28 ARG cc_start: 0.7934 (mmp80) cc_final: 0.7588 (mmp80) REVERT: e 53 ARG cc_start: 0.8927 (mtp-110) cc_final: 0.8690 (ttm110) REVERT: e 111 ARG cc_start: 0.8693 (mtm180) cc_final: 0.8333 (ptp90) REVERT: e 134 ASN cc_start: 0.8672 (t0) cc_final: 0.8461 (t0) REVERT: f 1 MET cc_start: 0.7935 (mmp) cc_final: 0.7133 (mmt) REVERT: f 4 TYR cc_start: 0.8361 (m-80) cc_final: 0.8097 (m-80) REVERT: f 5 GLU cc_start: 0.8711 (mp0) cc_final: 0.8347 (mp0) REVERT: f 14 GLN cc_start: 0.8645 (mt0) cc_final: 0.8249 (mt0) REVERT: f 33 GLU cc_start: 0.8880 (mp0) cc_final: 0.8666 (mp0) REVERT: f 46 GLN cc_start: 0.8680 (pp30) cc_final: 0.8322 (pp30) REVERT: f 86 ARG cc_start: 0.8196 (ttm-80) cc_final: 0.7995 (ttm-80) REVERT: f 88 MET cc_start: 0.6601 (tpt) cc_final: 0.6373 (tpt) REVERT: f 90 MET cc_start: 0.8729 (tpt) cc_final: 0.8323 (mmm) REVERT: g 30 MET cc_start: 0.7768 (tmm) cc_final: 0.7389 (tmm) REVERT: g 100 MET cc_start: 0.9639 (ptm) cc_final: 0.9063 (tmm) REVERT: g 115 MET cc_start: 0.9487 (tpt) cc_final: 0.9167 (tpt) REVERT: g 132 THR cc_start: 0.9383 (m) cc_final: 0.9172 (p) REVERT: h 33 VAL cc_start: 0.9243 (t) cc_final: 0.8989 (t) REVERT: h 65 PHE cc_start: 0.8438 (t80) cc_final: 0.8010 (t80) REVERT: h 95 MET cc_start: 0.9543 (mtp) cc_final: 0.9221 (ttp) REVERT: i 45 MET cc_start: 0.8146 (pmm) cc_final: 0.7590 (pmm) REVERT: i 67 LYS cc_start: 0.8968 (mmpt) cc_final: 0.8747 (tptt) REVERT: i 72 SER cc_start: 0.8787 (t) cc_final: 0.8579 (p) REVERT: i 80 HIS cc_start: 0.9017 (t-170) cc_final: 0.8637 (t-170) REVERT: j 42 LEU cc_start: 0.8969 (mt) cc_final: 0.8757 (tt) REVERT: j 46 LYS cc_start: 0.7733 (mttt) cc_final: 0.7111 (mptt) REVERT: j 68 ARG cc_start: 0.8957 (mtt180) cc_final: 0.8727 (mtt180) REVERT: j 71 LEU cc_start: 0.9063 (mm) cc_final: 0.8668 (mm) REVERT: j 97 ASP cc_start: 0.9232 (t0) cc_final: 0.8803 (t0) REVERT: j 99 GLN cc_start: 0.9209 (mm110) cc_final: 0.8556 (mm110) REVERT: k 51 PHE cc_start: 0.8625 (m-10) cc_final: 0.8376 (m-80) REVERT: k 78 ILE cc_start: 0.9283 (mp) cc_final: 0.9071 (mp) REVERT: l 71 HIS cc_start: 0.8898 (p90) cc_final: 0.8632 (p90) REVERT: l 81 ILE cc_start: 0.8725 (mm) cc_final: 0.8418 (mm) REVERT: m 22 TYR cc_start: 0.8959 (t80) cc_final: 0.8723 (t80) REVERT: m 80 MET cc_start: 0.7831 (ttm) cc_final: 0.7558 (tpp) REVERT: n 41 TRP cc_start: 0.9237 (t-100) cc_final: 0.8717 (t60) REVERT: n 68 ARG cc_start: 0.9095 (ttt180) cc_final: 0.8047 (tpp80) REVERT: n 79 SER cc_start: 0.8826 (t) cc_final: 0.8574 (t) REVERT: n 99 SER cc_start: 0.7480 (p) cc_final: 0.7245 (p) REVERT: o 57 ARG cc_start: 0.9226 (ttm170) cc_final: 0.8755 (ttp80) REVERT: o 61 GLN cc_start: 0.9531 (tt0) cc_final: 0.9193 (mm-40) REVERT: o 83 ARG cc_start: 0.8470 (ttp-170) cc_final: 0.7659 (tpt90) REVERT: p 13 LYS cc_start: 0.8859 (mmtm) cc_final: 0.8432 (mmtm) REVERT: p 34 GLU cc_start: 0.9059 (pt0) cc_final: 0.8804 (pp20) REVERT: p 77 GLU cc_start: 0.9395 (mt-10) cc_final: 0.8966 (tp30) REVERT: q 10 ARG cc_start: 0.9425 (tmm160) cc_final: 0.9168 (tmm-80) REVERT: q 16 MET cc_start: 0.8233 (ttm) cc_final: 0.7962 (tpp) REVERT: q 20 ILE cc_start: 0.9407 (pt) cc_final: 0.9117 (pt) REVERT: q 45 VAL cc_start: 0.9145 (t) cc_final: 0.8806 (p) REVERT: r 31 TYR cc_start: 0.8820 (m-80) cc_final: 0.8331 (m-80) REVERT: r 49 LYS cc_start: 0.9024 (ptpp) cc_final: 0.8244 (tptp) REVERT: r 50 TYR cc_start: 0.9024 (m-80) cc_final: 0.8226 (m-80) REVERT: r 53 GLN cc_start: 0.9147 (mt0) cc_final: 0.8441 (mt0) REVERT: r 56 ARG cc_start: 0.9693 (tpt-90) cc_final: 0.9269 (tpp80) REVERT: r 58 ILE cc_start: 0.9577 (mm) cc_final: 0.9336 (mm) REVERT: r 60 ARG cc_start: 0.9301 (mtp85) cc_final: 0.8896 (mtp85) REVERT: r 65 SER cc_start: 0.7586 (t) cc_final: 0.6760 (m) REVERT: s 37 SER cc_start: 0.5866 (m) cc_final: 0.5650 (m) REVERT: s 63 ASP cc_start: 0.8626 (p0) cc_final: 0.8212 (m-30) REVERT: s 64 GLU cc_start: 0.9328 (tp30) cc_final: 0.9088 (tt0) REVERT: s 79 TYR cc_start: 0.8931 (p90) cc_final: 0.8131 (p90) REVERT: s 80 ARG cc_start: 0.9034 (mmt90) cc_final: 0.8304 (mtm-85) REVERT: t 30 PHE cc_start: 0.9601 (m-80) cc_final: 0.9272 (m-10) REVERT: t 58 ASP cc_start: 0.8499 (t0) cc_final: 0.8212 (t0) REVERT: t 81 GLN cc_start: 0.9166 (mm-40) cc_final: 0.8536 (mm-40) REVERT: u 20 ARG cc_start: 0.8760 (ptp90) cc_final: 0.8490 (ptt-90) REVERT: C 57 HIS cc_start: 0.9545 (t-90) cc_final: 0.9253 (t70) REVERT: C 99 GLU cc_start: 0.8663 (tm-30) cc_final: 0.8103 (tm-30) REVERT: C 131 MET cc_start: 0.9606 (mtm) cc_final: 0.9182 (mtm) REVERT: C 145 MET cc_start: 0.9021 (mmt) cc_final: 0.8779 (mtp) REVERT: C 160 TYR cc_start: 0.9103 (p90) cc_final: 0.8899 (p90) REVERT: C 184 GLU cc_start: 0.8871 (mt-10) cc_final: 0.8318 (mp0) REVERT: C 193 GLU cc_start: 0.9378 (pm20) cc_final: 0.9169 (pm20) REVERT: C 238 ASN cc_start: 0.8661 (m110) cc_final: 0.8429 (m110) REVERT: D 8 LYS cc_start: 0.9100 (ttpt) cc_final: 0.8745 (tttt) REVERT: D 11 MET cc_start: 0.8164 (mtp) cc_final: 0.7816 (mtp) REVERT: D 21 SER cc_start: 0.8232 (p) cc_final: 0.8010 (t) REVERT: D 64 GLU cc_start: 0.9601 (mt-10) cc_final: 0.9377 (mm-30) REVERT: D 127 PHE cc_start: 0.7904 (m-80) cc_final: 0.7277 (m-80) REVERT: D 161 MET cc_start: 0.8398 (mtm) cc_final: 0.7726 (ptp) REVERT: E 1 MET cc_start: 0.8054 (mtm) cc_final: 0.7360 (mtt) REVERT: E 12 LEU cc_start: 0.8258 (mt) cc_final: 0.7855 (mt) REVERT: E 78 TRP cc_start: 0.8893 (m100) cc_final: 0.8312 (m100) REVERT: E 98 LYS cc_start: 0.9737 (mttm) cc_final: 0.9489 (mtpt) REVERT: E 111 GLU cc_start: 0.9539 (tp30) cc_final: 0.9008 (tm-30) REVERT: E 112 LEU cc_start: 0.9525 (mt) cc_final: 0.9263 (mt) REVERT: E 115 GLN cc_start: 0.9524 (tp40) cc_final: 0.9240 (tm-30) REVERT: E 163 ASN cc_start: 0.8528 (t0) cc_final: 0.7656 (t0) REVERT: E 184 ASP cc_start: 0.8766 (m-30) cc_final: 0.8555 (m-30) REVERT: F 19 PHE cc_start: 0.9052 (m-80) cc_final: 0.8793 (m-80) REVERT: F 26 GLN cc_start: 0.8563 (mt0) cc_final: 0.7776 (tp40) REVERT: F 35 LEU cc_start: 0.8439 (mp) cc_final: 0.8005 (tt) REVERT: F 77 LYS cc_start: 0.8557 (mtmt) cc_final: 0.8330 (pttt) REVERT: F 95 MET cc_start: 0.8170 (ptm) cc_final: 0.7914 (ptm) REVERT: F 129 MET cc_start: 0.8665 (ptp) cc_final: 0.8205 (pmm) REVERT: F 164 GLU cc_start: 0.9094 (tt0) cc_final: 0.8721 (pt0) REVERT: F 174 PHE cc_start: 0.7639 (m-10) cc_final: 0.7264 (m-10) REVERT: G 31 GLU cc_start: 0.8889 (tt0) cc_final: 0.8573 (tm-30) REVERT: G 32 LEU cc_start: 0.9252 (mt) cc_final: 0.8898 (mt) REVERT: G 94 ARG cc_start: 0.9028 (mmt-90) cc_final: 0.8685 (ttp80) REVERT: G 127 GLN cc_start: 0.9280 (tp-100) cc_final: 0.8831 (tp-100) REVERT: G 156 TYR cc_start: 0.9059 (m-80) cc_final: 0.8619 (m-10) REVERT: I 116 MET cc_start: 0.5571 (tpt) cc_final: 0.4519 (tpt) REVERT: I 135 MET cc_start: 0.0971 (mmt) cc_final: 0.0062 (mmp) REVERT: H 29 PHE cc_start: 0.8490 (t80) cc_final: 0.8240 (t80) REVERT: J 14 ASP cc_start: 0.9148 (t0) cc_final: 0.8920 (t0) REVERT: J 15 TRP cc_start: 0.9430 (m100) cc_final: 0.9065 (m-10) REVERT: J 35 ARG cc_start: 0.8069 (mmt90) cc_final: 0.7784 (mmm-85) REVERT: J 52 ASP cc_start: 0.8628 (m-30) cc_final: 0.7889 (m-30) REVERT: J 71 ASP cc_start: 0.8733 (m-30) cc_final: 0.8461 (m-30) REVERT: J 89 PHE cc_start: 0.9734 (t80) cc_final: 0.9357 (t80) REVERT: J 91 GLU cc_start: 0.9658 (tm-30) cc_final: 0.9302 (tm-30) REVERT: J 92 MET cc_start: 0.9506 (mmm) cc_final: 0.9204 (mmm) REVERT: J 108 MET cc_start: 0.9028 (mtm) cc_final: 0.8602 (ttp) REVERT: J 132 HIS cc_start: 0.8992 (m-70) cc_final: 0.8714 (m-70) REVERT: K 1 MET cc_start: 0.6718 (mmm) cc_final: 0.5911 (mtm) REVERT: K 14 SER cc_start: 0.8077 (p) cc_final: 0.7604 (p) REVERT: K 20 MET cc_start: 0.8151 (ttp) cc_final: 0.7753 (ttp) REVERT: K 23 LYS cc_start: 0.7833 (tmtt) cc_final: 0.7152 (tttm) REVERT: K 25 LEU cc_start: 0.8982 (mt) cc_final: 0.8679 (mp) REVERT: K 84 CYS cc_start: 0.9640 (p) cc_final: 0.9391 (p) REVERT: K 106 GLU cc_start: 0.8141 (mp0) cc_final: 0.7793 (mp0) REVERT: K 109 SER cc_start: 0.9337 (p) cc_final: 0.8701 (p) REVERT: L 6 LEU cc_start: 0.9290 (mm) cc_final: 0.9079 (tp) REVERT: L 50 PHE cc_start: 0.9353 (t80) cc_final: 0.8757 (t80) REVERT: L 57 LEU cc_start: 0.9442 (tp) cc_final: 0.9164 (tp) REVERT: L 99 ASN cc_start: 0.8177 (t0) cc_final: 0.7340 (p0) REVERT: L 111 ILE cc_start: 0.7675 (mp) cc_final: 0.7432 (mt) REVERT: M 12 MET cc_start: 0.9288 (ptm) cc_final: 0.8885 (ptm) REVERT: M 30 SER cc_start: 0.9478 (m) cc_final: 0.8868 (p) REVERT: M 31 PHE cc_start: 0.8854 (m-80) cc_final: 0.8452 (m-80) REVERT: M 47 GLU cc_start: 0.9342 (mm-30) cc_final: 0.9064 (tp30) REVERT: M 64 TRP cc_start: 0.9208 (m-90) cc_final: 0.8150 (m-90) REVERT: M 104 GLU cc_start: 0.8612 (mt-10) cc_final: 0.8210 (mt-10) REVERT: M 105 MET cc_start: 0.9091 (ptm) cc_final: 0.8601 (ptm) REVERT: M 106 ASP cc_start: 0.9272 (p0) cc_final: 0.8965 (p0) REVERT: M 133 LYS cc_start: 0.9540 (ttpp) cc_final: 0.9315 (ttmm) REVERT: M 136 MET cc_start: 0.8438 (ppp) cc_final: 0.7974 (ppp) REVERT: N 79 LEU cc_start: 0.9570 (mm) cc_final: 0.9362 (mm) REVERT: N 94 TYR cc_start: 0.7170 (m-10) cc_final: 0.6663 (m-10) REVERT: O 16 ARG cc_start: 0.9316 (mmt-90) cc_final: 0.9089 (mmp80) REVERT: O 17 LYS cc_start: 0.8877 (tptt) cc_final: 0.8479 (tptt) REVERT: O 34 HIS cc_start: 0.8031 (m-70) cc_final: 0.7816 (m-70) REVERT: O 85 LYS cc_start: 0.8559 (mmmt) cc_final: 0.8333 (ttpt) REVERT: O 92 PHE cc_start: 0.9098 (t80) cc_final: 0.8490 (t80) REVERT: P 6 GLN cc_start: 0.9294 (tt0) cc_final: 0.8825 (tp-100) REVERT: P 12 MET cc_start: 0.8939 (tpp) cc_final: 0.8547 (tpp) REVERT: P 19 PHE cc_start: 0.9349 (p90) cc_final: 0.9057 (p90) REVERT: P 36 LYS cc_start: 0.9218 (mmtp) cc_final: 0.8897 (mppt) REVERT: P 50 ARG cc_start: 0.8183 (ttt180) cc_final: 0.7970 (ttt180) REVERT: P 55 HIS cc_start: 0.9112 (m-70) cc_final: 0.8403 (m170) REVERT: P 98 TYR cc_start: 0.8686 (p90) cc_final: 0.8380 (p90) REVERT: Q 23 TYR cc_start: 0.9411 (m-80) cc_final: 0.8743 (m-80) REVERT: Q 58 GLN cc_start: 0.9577 (pt0) cc_final: 0.9328 (pp30) REVERT: R 31 GLU cc_start: 0.9041 (mp0) cc_final: 0.8551 (mp0) REVERT: R 60 LYS cc_start: 0.9048 (pttm) cc_final: 0.8575 (mmmt) REVERT: R 71 LYS cc_start: 0.9572 (tttt) cc_final: 0.9315 (tttt) REVERT: S 42 LYS cc_start: 0.9118 (ptmt) cc_final: 0.8671 (ptmt) REVERT: S 69 LEU cc_start: 0.9230 (mt) cc_final: 0.8931 (mt) REVERT: T 11 LEU cc_start: 0.9301 (mt) cc_final: 0.9098 (mt) REVERT: T 24 MET cc_start: 0.8527 (mmp) cc_final: 0.8222 (mmt) REVERT: T 28 ASN cc_start: 0.8922 (t0) cc_final: 0.8116 (t0) REVERT: T 80 TRP cc_start: 0.9366 (p-90) cc_final: 0.9126 (p-90) REVERT: T 89 GLU cc_start: 0.8834 (mm-30) cc_final: 0.8568 (tp30) REVERT: V 24 ASN cc_start: 0.9255 (t0) cc_final: 0.8911 (t0) REVERT: V 31 TYR cc_start: 0.8858 (p90) cc_final: 0.8175 (p90) REVERT: V 44 HIS cc_start: 0.8977 (t-90) cc_final: 0.8715 (t-90) REVERT: V 48 MET cc_start: 0.8437 (mmt) cc_final: 0.8168 (mmt) REVERT: V 59 GLU cc_start: 0.7786 (tm-30) cc_final: 0.7233 (tm-30) REVERT: V 75 GLN cc_start: 0.9327 (tp40) cc_final: 0.9099 (tp40) REVERT: W 15 LYS cc_start: 0.9342 (mmtm) cc_final: 0.9116 (mmtm) REVERT: W 40 LYS cc_start: 0.9771 (tppp) cc_final: 0.9552 (tppp) REVERT: W 51 ARG cc_start: 0.9026 (mtp-110) cc_final: 0.8585 (ttm170) REVERT: X 22 ASN cc_start: 0.9376 (m110) cc_final: 0.9138 (m110) REVERT: X 36 ARG cc_start: 0.8934 (ttp-170) cc_final: 0.7977 (ttp-110) REVERT: X 37 PHE cc_start: 0.9254 (m-10) cc_final: 0.8967 (m-10) REVERT: X 45 PHE cc_start: 0.9095 (m-10) cc_final: 0.8868 (m-10) REVERT: X 69 GLU cc_start: 0.8994 (mt-10) cc_final: 0.8656 (mt-10) REVERT: X 70 LEU cc_start: 0.9517 (tp) cc_final: 0.9317 (tp) REVERT: X 75 GLU cc_start: 0.7317 (mm-30) cc_final: 0.6273 (mp0) REVERT: Y 12 GLU cc_start: 0.9560 (mp0) cc_final: 0.9328 (mp0) REVERT: Y 24 GLU cc_start: 0.9379 (mt-10) cc_final: 0.9076 (mt-10) REVERT: Y 43 LEU cc_start: 0.7723 (tt) cc_final: 0.7170 (tt) REVERT: Z 16 LEU cc_start: 0.9714 (tt) cc_final: 0.9507 (tt) REVERT: Z 19 HIS cc_start: 0.9318 (m90) cc_final: 0.8987 (m90) REVERT: Z 20 LYS cc_start: 0.9743 (mtmm) cc_final: 0.9517 (mttp) REVERT: Z 46 MET cc_start: 0.9494 (mmm) cc_final: 0.9228 (mmm) REVERT: 0 3 GLN cc_start: 0.9584 (pm20) cc_final: 0.9250 (pm20) REVERT: 0 4 GLN cc_start: 0.9226 (mm-40) cc_final: 0.8867 (mp10) REVERT: 0 15 ARG cc_start: 0.9177 (tpp80) cc_final: 0.8847 (mmm160) REVERT: 0 30 ASP cc_start: 0.8074 (t0) cc_final: 0.7752 (t0) REVERT: 0 45 ASP cc_start: 0.9359 (t0) cc_final: 0.8935 (p0) REVERT: 0 47 TYR cc_start: 0.9539 (m-80) cc_final: 0.8998 (m-80) REVERT: 1 7 LYS cc_start: 0.9254 (pttt) cc_final: 0.9010 (pttt) REVERT: 1 25 ASN cc_start: 0.9449 (t0) cc_final: 0.9176 (t0) REVERT: 2 11 LYS cc_start: 0.9277 (ttmm) cc_final: 0.8992 (ttmt) REVERT: 2 29 GLN cc_start: 0.9334 (tt0) cc_final: 0.9019 (tt0) REVERT: 2 30 VAL cc_start: 0.9319 (t) cc_final: 0.8426 (t) REVERT: 2 33 ARG cc_start: 0.9510 (mtm-85) cc_final: 0.8937 (mtm180) REVERT: 4 25 VAL cc_start: 0.8861 (t) cc_final: 0.8551 (t) REVERT: 4 32 LYS cc_start: 0.8431 (ttmt) cc_final: 0.8177 (mtpt) REVERT: 4 35 GLN cc_start: 0.9125 (mt0) cc_final: 0.8654 (mt0) REVERT: 4 36 ARG cc_start: 0.9057 (mtp-110) cc_final: 0.8392 (ttm110) REVERT: 4 37 GLN cc_start: 0.9172 (mt0) cc_final: 0.8566 (tt0) outliers start: 0 outliers final: 0 residues processed: 1827 average time/residue: 1.4694 time to fit residues: 4652.2729 Evaluate side-chains 1524 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1524 time to evaluate : 6.264 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1035 random chunks: chunk 617 optimal weight: 40.0000 chunk 398 optimal weight: 40.0000 chunk 595 optimal weight: 20.0000 chunk 300 optimal weight: 5.9990 chunk 196 optimal weight: 0.2980 chunk 193 optimal weight: 10.0000 chunk 634 optimal weight: 30.0000 chunk 679 optimal weight: 20.0000 chunk 493 optimal weight: 20.0000 chunk 92 optimal weight: 20.0000 chunk 784 optimal weight: 7.9990 overall best weight: 8.8592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 189 HIS ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 147 ASN ** h 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 109 GLN i 125 GLN k 39 ASN ** l 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 59 HIS ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 51 ASN E 41 GLN ** F 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 33 GLN K 29 HIS L 35 HIS ** N 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 38 GLN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 GLN ** R 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 7 HIS ** U 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 88 HIS ** X 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 4 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8589 moved from start: 0.5219 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 160905 Z= 0.244 Angle : 0.726 16.879 240933 Z= 0.387 Chirality : 0.036 0.373 30715 Planarity : 0.007 0.124 12796 Dihedral : 24.425 179.590 80983 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 27.02 Ramachandran Plot: Outliers : 0.47 % Allowed : 7.76 % Favored : 91.77 % Rotamer: Outliers : 0.00 % Allowed : 1.37 % Favored : 98.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.79 (0.10), residues: 5724 helix: -0.31 (0.12), residues: 1827 sheet: -1.75 (0.15), residues: 1003 loop : -1.50 (0.11), residues: 2894 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.003 TRP c 17 HIS 0.015 0.002 HIS c 5 PHE 0.053 0.002 PHE u 36 TYR 0.033 0.003 TYR i 5 ARG 0.027 0.001 ARG O 25 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1852 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1852 time to evaluate : 6.279 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: b 26 MET cc_start: 0.8194 (mpp) cc_final: 0.7584 (mpp) REVERT: b 29 PHE cc_start: 0.7703 (m-80) cc_final: 0.7420 (m-80) REVERT: b 40 ILE cc_start: 0.9072 (mt) cc_final: 0.8854 (pt) REVERT: b 51 GLU cc_start: 0.8791 (tm-30) cc_final: 0.8412 (tm-30) REVERT: b 55 GLU cc_start: 0.9352 (mm-30) cc_final: 0.8971 (mm-30) REVERT: b 72 LYS cc_start: 0.6496 (mmtt) cc_final: 0.6241 (tppt) REVERT: b 84 LEU cc_start: 0.8104 (mt) cc_final: 0.7581 (pp) REVERT: b 88 GLN cc_start: 0.7772 (tp-100) cc_final: 0.7218 (tp-100) REVERT: b 89 PHE cc_start: 0.7251 (m-80) cc_final: 0.6659 (m-80) REVERT: b 103 TRP cc_start: 0.8168 (t60) cc_final: 0.7788 (t60) REVERT: b 173 LYS cc_start: 0.8489 (tttt) cc_final: 0.8239 (tttt) REVERT: b 191 ASP cc_start: 0.9181 (m-30) cc_final: 0.8394 (p0) REVERT: b 197 PHE cc_start: 0.8384 (m-10) cc_final: 0.8077 (m-10) REVERT: b 202 ASN cc_start: 0.8511 (t0) cc_final: 0.8282 (t0) REVERT: c 2 GLN cc_start: 0.8035 (pm20) cc_final: 0.7360 (mp10) REVERT: c 57 GLU cc_start: 0.9302 (mt-10) cc_final: 0.8969 (mp0) REVERT: c 99 GLN cc_start: 0.8933 (tp-100) cc_final: 0.8507 (tp-100) REVERT: c 111 ASP cc_start: 0.9562 (t0) cc_final: 0.9258 (t0) REVERT: c 114 LEU cc_start: 0.9637 (mm) cc_final: 0.9196 (mm) REVERT: c 156 LEU cc_start: 0.8971 (mp) cc_final: 0.8599 (mt) REVERT: c 175 HIS cc_start: 0.8481 (m90) cc_final: 0.8086 (m-70) REVERT: c 198 LYS cc_start: 0.9174 (mtmt) cc_final: 0.8919 (mptt) REVERT: d 35 GLN cc_start: 0.9308 (mt0) cc_final: 0.8724 (tm-30) REVERT: d 70 GLN cc_start: 0.9103 (tp40) cc_final: 0.8601 (tp40) REVERT: d 73 ASN cc_start: 0.9494 (m-40) cc_final: 0.9201 (m-40) REVERT: d 103 ARG cc_start: 0.8745 (mmt180) cc_final: 0.8198 (mmp80) REVERT: d 104 MET cc_start: 0.9554 (mtm) cc_final: 0.9352 (ttt) REVERT: d 189 ASP cc_start: 0.8517 (m-30) cc_final: 0.8275 (m-30) REVERT: e 23 THR cc_start: 0.8409 (p) cc_final: 0.8032 (p) REVERT: e 28 ARG cc_start: 0.7651 (mmp80) cc_final: 0.7255 (mmp80) REVERT: e 53 ARG cc_start: 0.8927 (mtp-110) cc_final: 0.8600 (ttm110) REVERT: e 111 ARG cc_start: 0.8700 (mtm180) cc_final: 0.8333 (ptp90) REVERT: e 162 GLU cc_start: 0.9510 (pt0) cc_final: 0.9240 (pp20) REVERT: f 1 MET cc_start: 0.7696 (mmp) cc_final: 0.6900 (mmp) REVERT: f 4 TYR cc_start: 0.8386 (m-80) cc_final: 0.8122 (m-10) REVERT: f 5 GLU cc_start: 0.8582 (mp0) cc_final: 0.7990 (mp0) REVERT: f 46 GLN cc_start: 0.8544 (pp30) cc_final: 0.8286 (pp30) REVERT: f 73 GLU cc_start: 0.8576 (tp30) cc_final: 0.8330 (tp30) REVERT: f 86 ARG cc_start: 0.8237 (ttm-80) cc_final: 0.7936 (ttm-80) REVERT: f 90 MET cc_start: 0.8712 (tpt) cc_final: 0.8190 (tpp) REVERT: g 30 MET cc_start: 0.7815 (tmm) cc_final: 0.7170 (tmm) REVERT: g 47 GLU cc_start: 0.9272 (tp30) cc_final: 0.8728 (pt0) REVERT: g 100 MET cc_start: 0.9435 (ppp) cc_final: 0.9185 (tmm) REVERT: g 143 MET cc_start: 0.9238 (ptp) cc_final: 0.8828 (ptp) REVERT: h 12 ARG cc_start: 0.9219 (mtp85) cc_final: 0.8624 (mtp85) REVERT: h 15 ASN cc_start: 0.8170 (m110) cc_final: 0.7765 (m-40) REVERT: h 17 GLN cc_start: 0.9440 (tp40) cc_final: 0.9200 (tp-100) REVERT: h 33 VAL cc_start: 0.9093 (t) cc_final: 0.8842 (t) REVERT: h 65 PHE cc_start: 0.8388 (t80) cc_final: 0.7947 (t80) REVERT: h 95 MET cc_start: 0.9455 (mtp) cc_final: 0.8914 (ttp) REVERT: h 125 ILE cc_start: 0.9566 (mp) cc_final: 0.9285 (mp) REVERT: h 126 CYS cc_start: 0.9015 (m) cc_final: 0.8243 (t) REVERT: h 127 TYR cc_start: 0.8957 (m-80) cc_final: 0.8719 (m-10) REVERT: i 12 LYS cc_start: 0.9128 (ptmm) cc_final: 0.8707 (ptmm) REVERT: i 45 MET cc_start: 0.8037 (pmm) cc_final: 0.7540 (pmm) REVERT: i 67 LYS cc_start: 0.9041 (mmpt) cc_final: 0.8765 (tptt) REVERT: i 80 HIS cc_start: 0.9089 (t-170) cc_final: 0.8694 (t-170) REVERT: i 88 GLU cc_start: 0.7301 (pm20) cc_final: 0.6418 (mp0) REVERT: j 8 ILE cc_start: 0.8410 (mm) cc_final: 0.8130 (mm) REVERT: j 40 ILE cc_start: 0.8603 (tp) cc_final: 0.8363 (tp) REVERT: j 88 MET cc_start: 0.5843 (mpp) cc_final: 0.5308 (mpp) REVERT: j 97 ASP cc_start: 0.9217 (t0) cc_final: 0.8731 (t0) REVERT: j 99 GLN cc_start: 0.9099 (mm110) cc_final: 0.8454 (mm110) REVERT: k 41 LEU cc_start: 0.9013 (mt) cc_final: 0.8645 (pp) REVERT: k 51 PHE cc_start: 0.8627 (m-10) cc_final: 0.8272 (m-80) REVERT: k 78 ILE cc_start: 0.9260 (mp) cc_final: 0.8958 (mp) REVERT: k 79 LYS cc_start: 0.9154 (mmpt) cc_final: 0.8928 (mmmt) REVERT: k 110 THR cc_start: 0.7715 (p) cc_final: 0.6946 (p) REVERT: l 71 HIS cc_start: 0.8865 (p90) cc_final: 0.8568 (p90) REVERT: l 81 ILE cc_start: 0.8639 (mm) cc_final: 0.8322 (mm) REVERT: m 80 MET cc_start: 0.7933 (ttm) cc_final: 0.7336 (mmm) REVERT: n 41 TRP cc_start: 0.9197 (t-100) cc_final: 0.8712 (t60) REVERT: n 53 ASP cc_start: 0.6415 (m-30) cc_final: 0.6193 (m-30) REVERT: n 79 SER cc_start: 0.8849 (t) cc_final: 0.8626 (t) REVERT: n 89 ARG cc_start: 0.8785 (mtm110) cc_final: 0.8533 (ttp-110) REVERT: n 99 SER cc_start: 0.7496 (p) cc_final: 0.7292 (p) REVERT: o 5 GLU cc_start: 0.9187 (pm20) cc_final: 0.8978 (pm20) REVERT: o 57 ARG cc_start: 0.9177 (ttm170) cc_final: 0.8790 (ptt180) REVERT: o 61 GLN cc_start: 0.9510 (tt0) cc_final: 0.9234 (mt0) REVERT: o 83 ARG cc_start: 0.8309 (ttp-170) cc_final: 0.7519 (tpt90) REVERT: p 13 LYS cc_start: 0.8948 (mmtm) cc_final: 0.8610 (mmtm) REVERT: p 77 GLU cc_start: 0.9373 (mt-10) cc_final: 0.8888 (tp30) REVERT: q 10 ARG cc_start: 0.9421 (tmm160) cc_final: 0.9140 (tmm-80) REVERT: q 30 HIS cc_start: 0.8854 (t-90) cc_final: 0.8423 (t-90) REVERT: r 31 TYR cc_start: 0.8650 (m-80) cc_final: 0.8181 (m-80) REVERT: r 49 LYS cc_start: 0.9009 (ptpp) cc_final: 0.8371 (ttmm) REVERT: r 50 TYR cc_start: 0.8983 (m-80) cc_final: 0.8225 (m-80) REVERT: r 53 GLN cc_start: 0.9119 (mt0) cc_final: 0.8432 (mt0) REVERT: r 56 ARG cc_start: 0.9652 (tpt-90) cc_final: 0.9298 (tpp80) REVERT: r 58 ILE cc_start: 0.9556 (mm) cc_final: 0.9334 (mm) REVERT: r 69 TYR cc_start: 0.8427 (m-80) cc_final: 0.7858 (m-80) REVERT: s 63 ASP cc_start: 0.8625 (p0) cc_final: 0.8193 (m-30) REVERT: s 68 HIS cc_start: 0.8166 (m90) cc_final: 0.7890 (m90) REVERT: s 79 TYR cc_start: 0.8884 (p90) cc_final: 0.8103 (p90) REVERT: s 80 ARG cc_start: 0.9018 (mmt90) cc_final: 0.8303 (mtm-85) REVERT: t 58 ASP cc_start: 0.8492 (t0) cc_final: 0.8169 (t0) REVERT: t 66 ILE cc_start: 0.7728 (mm) cc_final: 0.7298 (mm) REVERT: t 81 GLN cc_start: 0.9151 (mm-40) cc_final: 0.8568 (mm-40) REVERT: u 20 ARG cc_start: 0.8689 (ptp90) cc_final: 0.8476 (ptp90) REVERT: u 32 ARG cc_start: 0.7986 (mmp80) cc_final: 0.7766 (mmp80) REVERT: u 42 THR cc_start: 0.8859 (p) cc_final: 0.8362 (p) REVERT: C 22 GLU cc_start: 0.9331 (pm20) cc_final: 0.9062 (pm20) REVERT: C 23 LEU cc_start: 0.9316 (tt) cc_final: 0.9082 (tt) REVERT: C 57 HIS cc_start: 0.9528 (t-90) cc_final: 0.9328 (t70) REVERT: C 99 GLU cc_start: 0.8634 (tm-30) cc_final: 0.8159 (tm-30) REVERT: C 131 MET cc_start: 0.9687 (mtm) cc_final: 0.9243 (mtm) REVERT: C 145 MET cc_start: 0.9069 (mmt) cc_final: 0.8792 (mtp) REVERT: C 184 GLU cc_start: 0.8805 (mt-10) cc_final: 0.7479 (tm-30) REVERT: C 211 ARG cc_start: 0.8975 (mmm-85) cc_final: 0.8294 (tpp80) REVERT: D 1 MET cc_start: 0.8448 (ptp) cc_final: 0.8166 (ptm) REVERT: D 8 LYS cc_start: 0.9047 (ttpt) cc_final: 0.8758 (tttt) REVERT: D 11 MET cc_start: 0.8211 (mtp) cc_final: 0.7853 (mtp) REVERT: D 15 PHE cc_start: 0.8546 (m-80) cc_final: 0.8311 (m-10) REVERT: D 21 SER cc_start: 0.8137 (p) cc_final: 0.7694 (t) REVERT: D 64 GLU cc_start: 0.9576 (mt-10) cc_final: 0.9349 (mm-30) REVERT: D 127 PHE cc_start: 0.7875 (m-80) cc_final: 0.7216 (m-80) REVERT: D 148 GLN cc_start: 0.8518 (mp10) cc_final: 0.8288 (mp10) REVERT: D 168 GLU cc_start: 0.8988 (tm-30) cc_final: 0.8439 (tm-30) REVERT: D 199 SER cc_start: 0.9520 (t) cc_final: 0.9108 (p) REVERT: E 1 MET cc_start: 0.7806 (mtm) cc_final: 0.6784 (mtm) REVERT: E 12 LEU cc_start: 0.8229 (mt) cc_final: 0.7895 (mt) REVERT: E 78 TRP cc_start: 0.8828 (m100) cc_final: 0.8289 (m100) REVERT: E 98 LYS cc_start: 0.9733 (mttm) cc_final: 0.9491 (mtpt) REVERT: E 111 GLU cc_start: 0.9534 (tp30) cc_final: 0.9012 (tm-30) REVERT: E 112 LEU cc_start: 0.9517 (mt) cc_final: 0.9277 (mm) REVERT: E 115 GLN cc_start: 0.9501 (tp40) cc_final: 0.9262 (tm-30) REVERT: E 184 ASP cc_start: 0.8703 (m-30) cc_final: 0.8491 (m-30) REVERT: E 187 VAL cc_start: 0.9033 (p) cc_final: 0.8711 (m) REVERT: F 19 PHE cc_start: 0.9012 (m-80) cc_final: 0.8741 (m-80) REVERT: F 25 MET cc_start: 0.8788 (mmp) cc_final: 0.8092 (mmt) REVERT: F 26 GLN cc_start: 0.8625 (mt0) cc_final: 0.7815 (tp40) REVERT: F 77 LYS cc_start: 0.8500 (mtmt) cc_final: 0.8286 (pttt) REVERT: F 95 MET cc_start: 0.8087 (ptm) cc_final: 0.7781 (ptm) REVERT: F 129 MET cc_start: 0.8704 (ptp) cc_final: 0.8214 (pmm) REVERT: F 164 GLU cc_start: 0.9030 (tt0) cc_final: 0.8571 (pt0) REVERT: F 174 PHE cc_start: 0.7620 (m-10) cc_final: 0.7240 (m-10) REVERT: G 8 VAL cc_start: 0.8627 (t) cc_final: 0.8402 (t) REVERT: G 31 GLU cc_start: 0.8870 (tt0) cc_final: 0.8569 (tm-30) REVERT: G 32 LEU cc_start: 0.9248 (mt) cc_final: 0.8888 (mt) REVERT: G 46 ASP cc_start: 0.7884 (m-30) cc_final: 0.7543 (p0) REVERT: G 84 LYS cc_start: 0.9552 (mmtt) cc_final: 0.9352 (mmtm) REVERT: G 94 ARG cc_start: 0.9049 (mmt-90) cc_final: 0.8670 (ttp80) REVERT: G 127 GLN cc_start: 0.9283 (tp-100) cc_final: 0.8792 (tp-100) REVERT: G 156 TYR cc_start: 0.9075 (m-80) cc_final: 0.8715 (m-10) REVERT: I 116 MET cc_start: 0.5407 (tpt) cc_final: 0.4306 (tpt) REVERT: I 135 MET cc_start: 0.0926 (mmt) cc_final: 0.0157 (mmp) REVERT: H 27 ARG cc_start: 0.8475 (ttm110) cc_final: 0.7571 (tpt170) REVERT: J 5 THR cc_start: 0.8212 (m) cc_final: 0.7950 (p) REVERT: J 15 TRP cc_start: 0.9397 (m100) cc_final: 0.8920 (m-10) REVERT: J 35 ARG cc_start: 0.8096 (mmt90) cc_final: 0.7831 (mmm-85) REVERT: J 52 ASP cc_start: 0.8486 (m-30) cc_final: 0.7585 (m-30) REVERT: J 57 LEU cc_start: 0.9532 (pt) cc_final: 0.9296 (pt) REVERT: J 58 ASN cc_start: 0.9278 (m-40) cc_final: 0.9020 (m-40) REVERT: J 71 ASP cc_start: 0.8785 (m-30) cc_final: 0.8506 (m-30) REVERT: J 89 PHE cc_start: 0.9672 (t80) cc_final: 0.9466 (t80) REVERT: J 91 GLU cc_start: 0.9660 (tm-30) cc_final: 0.9347 (tm-30) REVERT: J 92 MET cc_start: 0.9445 (mmm) cc_final: 0.9205 (mmm) REVERT: J 108 MET cc_start: 0.8912 (mtm) cc_final: 0.8542 (ttp) REVERT: J 116 ARG cc_start: 0.9198 (mtm-85) cc_final: 0.8896 (mtt180) REVERT: J 118 MET cc_start: 0.8796 (ptt) cc_final: 0.7591 (mtt) REVERT: K 14 SER cc_start: 0.8297 (p) cc_final: 0.7665 (p) REVERT: K 20 MET cc_start: 0.8151 (ttp) cc_final: 0.7809 (ttp) REVERT: K 31 ARG cc_start: 0.8568 (tpp-160) cc_final: 0.8174 (tpp80) REVERT: K 66 LYS cc_start: 0.9237 (mmtt) cc_final: 0.8992 (tppt) REVERT: K 84 CYS cc_start: 0.9648 (p) cc_final: 0.9361 (p) REVERT: K 106 GLU cc_start: 0.8148 (mp0) cc_final: 0.7757 (mp0) REVERT: L 50 PHE cc_start: 0.9251 (t80) cc_final: 0.8456 (t80) REVERT: L 99 ASN cc_start: 0.8150 (t0) cc_final: 0.7245 (p0) REVERT: M 12 MET cc_start: 0.9312 (ptm) cc_final: 0.9020 (ptm) REVERT: M 30 SER cc_start: 0.9478 (m) cc_final: 0.9087 (p) REVERT: M 31 PHE cc_start: 0.8855 (m-80) cc_final: 0.8449 (m-80) REVERT: M 64 TRP cc_start: 0.9113 (m-90) cc_final: 0.8078 (m-90) REVERT: M 73 ILE cc_start: 0.9164 (tp) cc_final: 0.8925 (tp) REVERT: M 104 GLU cc_start: 0.8604 (mt-10) cc_final: 0.8248 (mt-10) REVERT: M 105 MET cc_start: 0.9156 (ptm) cc_final: 0.8757 (ptm) REVERT: M 106 ASP cc_start: 0.9379 (p0) cc_final: 0.9010 (p0) REVERT: M 136 MET cc_start: 0.8487 (ppp) cc_final: 0.7899 (ppp) REVERT: N 1 MET cc_start: 0.6687 (ptm) cc_final: 0.6262 (ttp) REVERT: N 79 LEU cc_start: 0.9587 (mm) cc_final: 0.9343 (mm) REVERT: O 26 LEU cc_start: 0.9039 (tp) cc_final: 0.8803 (tp) REVERT: O 34 HIS cc_start: 0.8329 (m-70) cc_final: 0.7867 (m-70) REVERT: O 85 LYS cc_start: 0.8565 (mmmt) cc_final: 0.8345 (ttpt) REVERT: O 92 PHE cc_start: 0.9116 (t80) cc_final: 0.8502 (t80) REVERT: P 6 GLN cc_start: 0.9346 (tt0) cc_final: 0.8838 (tp-100) REVERT: P 12 MET cc_start: 0.8841 (tpp) cc_final: 0.8481 (tpp) REVERT: P 19 PHE cc_start: 0.9244 (p90) cc_final: 0.8838 (p90) REVERT: P 36 LYS cc_start: 0.9165 (mmtp) cc_final: 0.8836 (mppt) REVERT: P 55 HIS cc_start: 0.9113 (m-70) cc_final: 0.8422 (m170) REVERT: P 61 ARG cc_start: 0.8889 (tpt90) cc_final: 0.8377 (tpt90) REVERT: Q 23 TYR cc_start: 0.9464 (m-80) cc_final: 0.8632 (m-80) REVERT: Q 58 GLN cc_start: 0.9590 (pt0) cc_final: 0.9365 (pp30) REVERT: R 31 GLU cc_start: 0.8996 (mp0) cc_final: 0.8465 (mp0) REVERT: R 37 GLU cc_start: 0.7467 (mm-30) cc_final: 0.6800 (pm20) REVERT: R 71 LYS cc_start: 0.9586 (tttt) cc_final: 0.9352 (tttt) REVERT: S 42 LYS cc_start: 0.9043 (ptmt) cc_final: 0.8676 (ptpt) REVERT: T 24 MET cc_start: 0.8470 (mmp) cc_final: 0.8183 (mmt) REVERT: T 28 ASN cc_start: 0.8915 (t0) cc_final: 0.8121 (t0) REVERT: T 69 ARG cc_start: 0.8766 (ptm160) cc_final: 0.8299 (ttp-110) REVERT: T 89 GLU cc_start: 0.8807 (mm-30) cc_final: 0.8529 (tp30) REVERT: U 8 ASP cc_start: 0.9280 (m-30) cc_final: 0.9028 (m-30) REVERT: V 1 MET cc_start: 0.8673 (ppp) cc_final: 0.8456 (ppp) REVERT: V 11 GLU cc_start: 0.8842 (tp30) cc_final: 0.8614 (tm-30) REVERT: V 31 TYR cc_start: 0.8730 (p90) cc_final: 0.8090 (p90) REVERT: V 59 GLU cc_start: 0.7568 (tm-30) cc_final: 0.7268 (tm-30) REVERT: V 75 GLN cc_start: 0.9196 (tp40) cc_final: 0.8993 (tp40) REVERT: W 15 LYS cc_start: 0.9264 (mmtm) cc_final: 0.9034 (mmtm) REVERT: W 34 VAL cc_start: 0.9636 (t) cc_final: 0.9428 (t) REVERT: W 40 LYS cc_start: 0.9780 (tppp) cc_final: 0.9546 (tppp) REVERT: W 47 VAL cc_start: 0.8927 (t) cc_final: 0.8721 (t) REVERT: W 51 ARG cc_start: 0.9044 (mtp-110) cc_final: 0.8602 (ttm170) REVERT: X 32 LEU cc_start: 0.9701 (mt) cc_final: 0.9487 (mt) REVERT: X 36 ARG cc_start: 0.9017 (ttp-170) cc_final: 0.8404 (ttp-110) REVERT: X 69 GLU cc_start: 0.9007 (mt-10) cc_final: 0.8634 (mt-10) REVERT: Y 1 MET cc_start: 0.8424 (ppp) cc_final: 0.7882 (ppp) REVERT: Y 12 GLU cc_start: 0.9512 (mp0) cc_final: 0.9264 (mp0) REVERT: Y 24 GLU cc_start: 0.9421 (mt-10) cc_final: 0.9078 (mt-10) REVERT: Y 43 LEU cc_start: 0.7400 (tt) cc_final: 0.7121 (tt) REVERT: Z 16 LEU cc_start: 0.9707 (tt) cc_final: 0.9405 (tt) REVERT: Z 19 HIS cc_start: 0.9298 (m90) cc_final: 0.8917 (m90) REVERT: Z 20 LYS cc_start: 0.9736 (mtmm) cc_final: 0.9533 (mttp) REVERT: Z 46 MET cc_start: 0.9471 (mmm) cc_final: 0.9261 (mmm) REVERT: 0 3 GLN cc_start: 0.9477 (pm20) cc_final: 0.9221 (pm20) REVERT: 0 4 GLN cc_start: 0.9328 (mm110) cc_final: 0.8998 (mp10) REVERT: 0 30 ASP cc_start: 0.8141 (t0) cc_final: 0.7820 (t0) REVERT: 0 45 ASP cc_start: 0.9369 (t0) cc_final: 0.8932 (p0) REVERT: 0 47 TYR cc_start: 0.9564 (m-80) cc_final: 0.9027 (m-80) REVERT: 1 25 ASN cc_start: 0.9266 (t0) cc_final: 0.9013 (t0) REVERT: 1 37 LYS cc_start: 0.7933 (ptpt) cc_final: 0.7382 (ptmt) REVERT: 2 11 LYS cc_start: 0.9250 (ttmm) cc_final: 0.8970 (ttmm) REVERT: 2 14 ARG cc_start: 0.9021 (mmt90) cc_final: 0.8379 (tpp80) REVERT: 2 29 GLN cc_start: 0.9264 (tt0) cc_final: 0.9040 (tt0) REVERT: 2 30 VAL cc_start: 0.9325 (t) cc_final: 0.9048 (t) REVERT: 2 33 ARG cc_start: 0.9528 (mtm-85) cc_final: 0.9088 (mtm180) REVERT: 3 39 ARG cc_start: 0.8944 (ttm-80) cc_final: 0.8648 (mtp180) REVERT: 4 19 ARG cc_start: 0.9040 (mtt-85) cc_final: 0.8507 (mmt90) REVERT: 4 25 VAL cc_start: 0.8813 (t) cc_final: 0.8464 (t) REVERT: 4 32 LYS cc_start: 0.8370 (ttmt) cc_final: 0.8069 (mtpt) REVERT: 4 34 LYS cc_start: 0.8948 (ttmt) cc_final: 0.8686 (ttmt) REVERT: 4 35 GLN cc_start: 0.8929 (mt0) cc_final: 0.8463 (mt0) REVERT: 4 36 ARG cc_start: 0.8926 (mtp-110) cc_final: 0.8443 (ttm110) REVERT: 4 37 GLN cc_start: 0.9128 (mt0) cc_final: 0.8456 (tt0) REVERT: 6 49 ARG cc_start: 0.7631 (ttm170) cc_final: 0.7233 (tpp-160) outliers start: 0 outliers final: 0 residues processed: 1852 average time/residue: 1.3880 time to fit residues: 4429.5551 Evaluate side-chains 1588 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1588 time to evaluate : 6.123 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1035 random chunks: chunk 907 optimal weight: 1.9990 chunk 955 optimal weight: 7.9990 chunk 871 optimal weight: 40.0000 chunk 929 optimal weight: 10.0000 chunk 559 optimal weight: 20.0000 chunk 404 optimal weight: 30.0000 chunk 729 optimal weight: 0.0970 chunk 285 optimal weight: 9.9990 chunk 840 optimal weight: 50.0000 chunk 879 optimal weight: 20.0000 chunk 926 optimal weight: 5.9990 overall best weight: 5.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 135 GLN e 120 HIS ** e 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 17 GLN f 37 HIS ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 147 ASN k 39 ASN l 58 ASN l 76 HIS ** m 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 12 GLN t 20 ASN D 130 GLN E 30 GLN ** F 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 132 HIS K 29 HIS L 35 HIS ** N 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 38 GLN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 GLN ** R 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 88 HIS ** X 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 25 HIS Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8554 moved from start: 0.5308 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.125 160905 Z= 0.181 Angle : 0.686 16.348 240933 Z= 0.367 Chirality : 0.034 0.376 30715 Planarity : 0.007 0.135 12796 Dihedral : 24.290 179.026 80983 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 22.33 Ramachandran Plot: Outliers : 0.45 % Allowed : 7.97 % Favored : 91.58 % Rotamer: Outliers : 0.02 % Allowed : 0.95 % Favored : 99.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.61 (0.11), residues: 5724 helix: -0.14 (0.12), residues: 1836 sheet: -1.58 (0.15), residues: 985 loop : -1.45 (0.11), residues: 2903 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.003 TRP b 95 HIS 0.026 0.001 HIS R 82 PHE 0.057 0.002 PHE u 36 TYR 0.032 0.002 TYR H 25 ARG 0.015 0.001 ARG O 25 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1870 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1869 time to evaluate : 6.290 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: b 26 MET cc_start: 0.8190 (mpp) cc_final: 0.7568 (mpp) REVERT: b 29 PHE cc_start: 0.7628 (m-80) cc_final: 0.7341 (m-80) REVERT: b 40 ILE cc_start: 0.9067 (mt) cc_final: 0.8795 (pt) REVERT: b 51 GLU cc_start: 0.8765 (tm-30) cc_final: 0.8360 (tm-30) REVERT: b 55 GLU cc_start: 0.9364 (mm-30) cc_final: 0.8981 (mm-30) REVERT: b 84 LEU cc_start: 0.8125 (mt) cc_final: 0.7609 (pp) REVERT: b 88 GLN cc_start: 0.7868 (tp-100) cc_final: 0.7440 (tp-100) REVERT: b 89 PHE cc_start: 0.7319 (m-80) cc_final: 0.6848 (m-80) REVERT: b 103 TRP cc_start: 0.8123 (t60) cc_final: 0.7730 (t60) REVERT: b 140 LEU cc_start: 0.9194 (tt) cc_final: 0.8750 (tt) REVERT: b 144 GLU cc_start: 0.9096 (tm-30) cc_final: 0.8414 (mm-30) REVERT: b 153 MET cc_start: 0.5965 (ttt) cc_final: 0.5713 (ttt) REVERT: b 173 LYS cc_start: 0.8543 (tttt) cc_final: 0.8288 (tttt) REVERT: b 191 ASP cc_start: 0.9148 (m-30) cc_final: 0.8333 (p0) REVERT: b 197 PHE cc_start: 0.8370 (m-10) cc_final: 0.8053 (m-10) REVERT: c 2 GLN cc_start: 0.8165 (pm20) cc_final: 0.7530 (mp10) REVERT: c 57 GLU cc_start: 0.9285 (mt-10) cc_final: 0.8989 (mp0) REVERT: c 111 ASP cc_start: 0.9606 (t0) cc_final: 0.9292 (t0) REVERT: c 114 LEU cc_start: 0.9672 (mm) cc_final: 0.9221 (mm) REVERT: c 156 LEU cc_start: 0.8920 (mp) cc_final: 0.8673 (mt) REVERT: c 169 GLU cc_start: 0.8485 (mp0) cc_final: 0.8260 (mp0) REVERT: c 175 HIS cc_start: 0.8505 (m90) cc_final: 0.8126 (m-70) REVERT: c 182 ASP cc_start: 0.8566 (m-30) cc_final: 0.8285 (m-30) REVERT: c 198 LYS cc_start: 0.9123 (mtmt) cc_final: 0.8822 (mtpt) REVERT: d 35 GLN cc_start: 0.9290 (mt0) cc_final: 0.8691 (tm-30) REVERT: d 73 ASN cc_start: 0.9467 (m-40) cc_final: 0.9216 (m-40) REVERT: d 100 VAL cc_start: 0.9700 (t) cc_final: 0.9422 (t) REVERT: d 103 ARG cc_start: 0.8680 (mmt180) cc_final: 0.8161 (mmp80) REVERT: d 104 MET cc_start: 0.9542 (mtm) cc_final: 0.9298 (ttt) REVERT: d 134 TYR cc_start: 0.9085 (t80) cc_final: 0.8862 (t80) REVERT: d 160 LEU cc_start: 0.9446 (mt) cc_final: 0.9112 (tt) REVERT: e 11 GLN cc_start: 0.8770 (pp30) cc_final: 0.8457 (pp30) REVERT: e 23 THR cc_start: 0.8219 (p) cc_final: 0.7776 (p) REVERT: e 28 ARG cc_start: 0.7380 (mmp80) cc_final: 0.6828 (mmp80) REVERT: e 53 ARG cc_start: 0.8880 (mtp-110) cc_final: 0.8571 (ttm110) REVERT: e 111 ARG cc_start: 0.8705 (mtm180) cc_final: 0.8273 (ptp90) REVERT: e 146 MET cc_start: 0.8060 (tmm) cc_final: 0.7569 (tmm) REVERT: e 162 GLU cc_start: 0.9503 (pt0) cc_final: 0.9238 (pp20) REVERT: f 1 MET cc_start: 0.7575 (mmp) cc_final: 0.6794 (mmm) REVERT: f 4 TYR cc_start: 0.8427 (m-80) cc_final: 0.7967 (m-80) REVERT: f 5 GLU cc_start: 0.8519 (mp0) cc_final: 0.7903 (mp0) REVERT: f 46 GLN cc_start: 0.8627 (pp30) cc_final: 0.8227 (pp30) REVERT: f 73 GLU cc_start: 0.8591 (tp30) cc_final: 0.8350 (tp30) REVERT: f 86 ARG cc_start: 0.7821 (ttm-80) cc_final: 0.7542 (ttm-80) REVERT: f 90 MET cc_start: 0.8666 (tpt) cc_final: 0.8227 (tpp) REVERT: g 30 MET cc_start: 0.7850 (tmm) cc_final: 0.7240 (tmm) REVERT: g 47 GLU cc_start: 0.9240 (tp30) cc_final: 0.8738 (pt0) REVERT: g 100 MET cc_start: 0.9394 (ppp) cc_final: 0.9079 (tmm) REVERT: h 12 ARG cc_start: 0.9304 (mtp85) cc_final: 0.8704 (mtp85) REVERT: h 15 ASN cc_start: 0.8221 (m110) cc_final: 0.7914 (m110) REVERT: h 17 GLN cc_start: 0.9425 (tp40) cc_final: 0.9099 (tp-100) REVERT: h 33 VAL cc_start: 0.9155 (t) cc_final: 0.8699 (t) REVERT: h 65 PHE cc_start: 0.8372 (t80) cc_final: 0.8084 (t80) REVERT: h 66 GLN cc_start: 0.7993 (mt0) cc_final: 0.7561 (tm-30) REVERT: h 95 MET cc_start: 0.9405 (mtp) cc_final: 0.8872 (ttp) REVERT: h 125 ILE cc_start: 0.9569 (mp) cc_final: 0.9307 (mp) REVERT: h 126 CYS cc_start: 0.9084 (m) cc_final: 0.8309 (t) REVERT: h 127 TYR cc_start: 0.8946 (m-80) cc_final: 0.8715 (m-10) REVERT: i 45 MET cc_start: 0.7989 (pmm) cc_final: 0.7494 (pmm) REVERT: i 67 LYS cc_start: 0.8999 (mmpt) cc_final: 0.8726 (tptt) REVERT: i 80 HIS cc_start: 0.9084 (t-170) cc_final: 0.8592 (t-170) REVERT: j 8 ILE cc_start: 0.8387 (mm) cc_final: 0.8085 (mm) REVERT: j 68 ARG cc_start: 0.8986 (mtt180) cc_final: 0.8767 (mtt180) REVERT: j 71 LEU cc_start: 0.8985 (mm) cc_final: 0.8589 (mm) REVERT: k 43 TRP cc_start: 0.8011 (p-90) cc_final: 0.7654 (p-90) REVERT: k 51 PHE cc_start: 0.8607 (m-10) cc_final: 0.8130 (m-80) REVERT: k 86 LYS cc_start: 0.8651 (mttm) cc_final: 0.8360 (mmtp) REVERT: k 110 THR cc_start: 0.7753 (p) cc_final: 0.6920 (p) REVERT: l 5 GLN cc_start: 0.8451 (mt0) cc_final: 0.7590 (mt0) REVERT: l 65 TYR cc_start: 0.8617 (t80) cc_final: 0.8280 (t80) REVERT: l 71 HIS cc_start: 0.8817 (p90) cc_final: 0.8512 (p90) REVERT: l 81 ILE cc_start: 0.8564 (mm) cc_final: 0.8258 (mm) REVERT: m 80 MET cc_start: 0.7925 (ttm) cc_final: 0.7150 (mmm) REVERT: n 32 ASP cc_start: 0.9637 (m-30) cc_final: 0.9372 (p0) REVERT: n 41 TRP cc_start: 0.9113 (t-100) cc_final: 0.8642 (t60) REVERT: n 70 HIS cc_start: 0.8974 (m-70) cc_final: 0.8474 (m-70) REVERT: n 99 SER cc_start: 0.7134 (p) cc_final: 0.6896 (p) REVERT: o 5 GLU cc_start: 0.9206 (pm20) cc_final: 0.8988 (pm20) REVERT: o 13 GLU cc_start: 0.9332 (pm20) cc_final: 0.9076 (pm20) REVERT: o 57 ARG cc_start: 0.9165 (ttm170) cc_final: 0.8787 (ptt180) REVERT: o 61 GLN cc_start: 0.9459 (tt0) cc_final: 0.9120 (mt0) REVERT: o 65 LEU cc_start: 0.9500 (pp) cc_final: 0.9107 (tp) REVERT: o 83 ARG cc_start: 0.8262 (ttp-170) cc_final: 0.7364 (tpt90) REVERT: p 1 MET cc_start: 0.3621 (mmt) cc_final: 0.2997 (ttt) REVERT: p 13 LYS cc_start: 0.9064 (mmtm) cc_final: 0.8731 (mmtm) REVERT: p 34 GLU cc_start: 0.8820 (pp20) cc_final: 0.8561 (pp20) REVERT: p 51 ARG cc_start: 0.8836 (mmm160) cc_final: 0.8409 (mmm-85) REVERT: p 77 GLU cc_start: 0.9360 (mt-10) cc_final: 0.8896 (tp30) REVERT: q 10 ARG cc_start: 0.9401 (tmm160) cc_final: 0.9099 (tmm-80) REVERT: q 30 HIS cc_start: 0.8746 (t-90) cc_final: 0.8340 (t-90) REVERT: q 41 THR cc_start: 0.8888 (m) cc_final: 0.8560 (m) REVERT: q 43 LEU cc_start: 0.9410 (mt) cc_final: 0.9147 (mm) REVERT: q 61 ARG cc_start: 0.8707 (ptt-90) cc_final: 0.8479 (ttp-110) REVERT: r 49 LYS cc_start: 0.8922 (ptpp) cc_final: 0.8146 (ttmm) REVERT: r 50 TYR cc_start: 0.8943 (m-80) cc_final: 0.8168 (m-80) REVERT: r 52 ARG cc_start: 0.9135 (ttp-110) cc_final: 0.8578 (ttp-170) REVERT: r 53 GLN cc_start: 0.9129 (mt0) cc_final: 0.8546 (mt0) REVERT: r 56 ARG cc_start: 0.9648 (tpt-90) cc_final: 0.9267 (tpp80) REVERT: r 58 ILE cc_start: 0.9503 (mm) cc_final: 0.9242 (mm) REVERT: r 69 TYR cc_start: 0.8405 (m-80) cc_final: 0.7787 (m-80) REVERT: s 44 ILE cc_start: 0.7751 (mm) cc_final: 0.6890 (mm) REVERT: s 63 ASP cc_start: 0.8576 (p0) cc_final: 0.8177 (m-30) REVERT: s 64 GLU cc_start: 0.8483 (pp20) cc_final: 0.8112 (pp20) REVERT: s 79 TYR cc_start: 0.8928 (p90) cc_final: 0.8143 (p90) REVERT: s 80 ARG cc_start: 0.8998 (mmt90) cc_final: 0.8323 (mtm110) REVERT: t 58 ASP cc_start: 0.8483 (t0) cc_final: 0.8124 (t0) REVERT: t 66 ILE cc_start: 0.8143 (mm) cc_final: 0.7932 (mm) REVERT: t 81 GLN cc_start: 0.9172 (mm-40) cc_final: 0.8564 (mm-40) REVERT: u 20 ARG cc_start: 0.8625 (ptp90) cc_final: 0.8246 (ptm160) REVERT: C 22 GLU cc_start: 0.9306 (pm20) cc_final: 0.8983 (pm20) REVERT: C 23 LEU cc_start: 0.9247 (tt) cc_final: 0.9026 (tt) REVERT: C 29 PHE cc_start: 0.8826 (t80) cc_final: 0.8574 (t80) REVERT: C 95 TYR cc_start: 0.9069 (m-10) cc_final: 0.8847 (m-10) REVERT: C 99 GLU cc_start: 0.8678 (tm-30) cc_final: 0.8125 (tm-30) REVERT: C 131 MET cc_start: 0.9560 (mtm) cc_final: 0.9209 (mtm) REVERT: C 145 MET cc_start: 0.8961 (mmt) cc_final: 0.8699 (mtp) REVERT: C 211 ARG cc_start: 0.8956 (mmm-85) cc_final: 0.8241 (tpp80) REVERT: D 8 LYS cc_start: 0.9015 (ttpt) cc_final: 0.8394 (ttpp) REVERT: D 11 MET cc_start: 0.8163 (mtp) cc_final: 0.7824 (mtp) REVERT: D 15 PHE cc_start: 0.8497 (m-80) cc_final: 0.8204 (m-10) REVERT: D 21 SER cc_start: 0.8124 (p) cc_final: 0.7535 (t) REVERT: D 64 GLU cc_start: 0.9562 (mt-10) cc_final: 0.9332 (mm-30) REVERT: D 118 PHE cc_start: 0.8845 (t80) cc_final: 0.8590 (t80) REVERT: D 127 PHE cc_start: 0.7651 (m-80) cc_final: 0.7032 (m-80) REVERT: D 148 GLN cc_start: 0.8577 (mp10) cc_final: 0.8333 (mp10) REVERT: D 161 MET cc_start: 0.8821 (ptp) cc_final: 0.8445 (ptp) REVERT: D 199 SER cc_start: 0.9498 (t) cc_final: 0.9178 (p) REVERT: E 1 MET cc_start: 0.7825 (mtm) cc_final: 0.6818 (mtm) REVERT: E 22 ASP cc_start: 0.8994 (m-30) cc_final: 0.8769 (m-30) REVERT: E 78 TRP cc_start: 0.8801 (m100) cc_final: 0.8282 (m100) REVERT: E 97 ASN cc_start: 0.9226 (m-40) cc_final: 0.8956 (m-40) REVERT: E 98 LYS cc_start: 0.9745 (mttm) cc_final: 0.9388 (mttm) REVERT: E 100 MET cc_start: 0.8684 (mmt) cc_final: 0.8468 (mmt) REVERT: E 111 GLU cc_start: 0.9518 (tp30) cc_final: 0.8996 (tm-30) REVERT: E 112 LEU cc_start: 0.9491 (mt) cc_final: 0.9251 (mm) REVERT: E 115 GLN cc_start: 0.9499 (tp40) cc_final: 0.9268 (tm-30) REVERT: E 123 LYS cc_start: 0.8762 (tmmt) cc_final: 0.8526 (tptt) REVERT: E 141 MET cc_start: 0.9341 (ptp) cc_final: 0.9001 (ptp) REVERT: E 163 ASN cc_start: 0.8611 (t0) cc_final: 0.7471 (t0) REVERT: E 187 VAL cc_start: 0.8907 (p) cc_final: 0.8560 (m) REVERT: E 198 GLU cc_start: 0.9022 (mm-30) cc_final: 0.8360 (pp20) REVERT: F 19 PHE cc_start: 0.8968 (m-80) cc_final: 0.8703 (m-80) REVERT: F 25 MET cc_start: 0.8740 (mmp) cc_final: 0.8096 (mmt) REVERT: F 26 GLN cc_start: 0.8576 (mt0) cc_final: 0.7698 (tp40) REVERT: F 35 LEU cc_start: 0.8453 (mp) cc_final: 0.8034 (tt) REVERT: F 129 MET cc_start: 0.8710 (ptp) cc_final: 0.8243 (pmm) REVERT: F 164 GLU cc_start: 0.9003 (tt0) cc_final: 0.8607 (pt0) REVERT: F 174 PHE cc_start: 0.7776 (m-10) cc_final: 0.7270 (m-10) REVERT: G 8 VAL cc_start: 0.8750 (t) cc_final: 0.8440 (t) REVERT: G 31 GLU cc_start: 0.8824 (tt0) cc_final: 0.8566 (tm-30) REVERT: G 74 MET cc_start: 0.8581 (mtp) cc_final: 0.8356 (mtp) REVERT: G 94 ARG cc_start: 0.9099 (mmt-90) cc_final: 0.8812 (ttp80) REVERT: G 127 GLN cc_start: 0.9296 (tp-100) cc_final: 0.8868 (tp-100) REVERT: G 156 TYR cc_start: 0.9146 (m-80) cc_final: 0.8799 (m-10) REVERT: I 116 MET cc_start: 0.5260 (tpt) cc_final: 0.4080 (tpt) REVERT: I 126 ARG cc_start: 0.5990 (ptt-90) cc_final: 0.5759 (tpp-160) REVERT: I 135 MET cc_start: 0.0726 (mmt) cc_final: 0.0005 (mmp) REVERT: H 33 GLN cc_start: 0.9372 (mm110) cc_final: 0.9105 (mm-40) REVERT: J 5 THR cc_start: 0.8156 (m) cc_final: 0.7936 (p) REVERT: J 15 TRP cc_start: 0.9199 (m100) cc_final: 0.8817 (m-10) REVERT: J 35 ARG cc_start: 0.7955 (mmt90) cc_final: 0.7702 (mmm-85) REVERT: J 52 ASP cc_start: 0.8298 (m-30) cc_final: 0.6893 (m-30) REVERT: J 57 LEU cc_start: 0.9506 (pt) cc_final: 0.9287 (pt) REVERT: J 58 ASN cc_start: 0.9316 (m-40) cc_final: 0.8974 (m-40) REVERT: J 71 ASP cc_start: 0.8744 (m-30) cc_final: 0.8476 (m-30) REVERT: J 89 PHE cc_start: 0.9693 (t80) cc_final: 0.9360 (t80) REVERT: J 91 GLU cc_start: 0.9635 (tm-30) cc_final: 0.9341 (tm-30) REVERT: J 92 MET cc_start: 0.9493 (mmm) cc_final: 0.9242 (mmm) REVERT: J 95 ARG cc_start: 0.8466 (ttm170) cc_final: 0.8159 (ttm170) REVERT: J 108 MET cc_start: 0.8862 (mtm) cc_final: 0.8547 (ttp) REVERT: K 1 MET cc_start: 0.6198 (mmm) cc_final: 0.5788 (mmp) REVERT: K 5 GLN cc_start: 0.9411 (tp40) cc_final: 0.9192 (tp-100) REVERT: K 7 MET cc_start: 0.9048 (mmp) cc_final: 0.8685 (mmp) REVERT: K 14 SER cc_start: 0.8283 (p) cc_final: 0.7745 (m) REVERT: K 31 ARG cc_start: 0.8581 (tpp-160) cc_final: 0.8277 (tpp80) REVERT: K 56 ASP cc_start: 0.9150 (t70) cc_final: 0.8889 (t0) REVERT: K 64 ARG cc_start: 0.9143 (mpp80) cc_final: 0.8696 (tpp80) REVERT: K 84 CYS cc_start: 0.9619 (p) cc_final: 0.9292 (p) REVERT: K 106 GLU cc_start: 0.8075 (mp0) cc_final: 0.7684 (mp0) REVERT: L 50 PHE cc_start: 0.9157 (t80) cc_final: 0.8295 (t80) REVERT: L 58 TYR cc_start: 0.8750 (p90) cc_final: 0.8392 (p90) REVERT: L 99 ASN cc_start: 0.8002 (t0) cc_final: 0.7143 (p0) REVERT: M 12 MET cc_start: 0.9310 (ptm) cc_final: 0.9040 (ptm) REVERT: M 30 SER cc_start: 0.9441 (m) cc_final: 0.8948 (p) REVERT: M 31 PHE cc_start: 0.8845 (m-80) cc_final: 0.8408 (m-80) REVERT: M 64 TRP cc_start: 0.9000 (m-90) cc_final: 0.8058 (m-90) REVERT: M 105 MET cc_start: 0.9188 (ptm) cc_final: 0.8828 (ptm) REVERT: M 106 ASP cc_start: 0.9359 (p0) cc_final: 0.9013 (p0) REVERT: M 115 GLU cc_start: 0.9210 (mm-30) cc_final: 0.8969 (pt0) REVERT: M 136 MET cc_start: 0.8532 (ppp) cc_final: 0.8004 (ppp) REVERT: O 4 LYS cc_start: 0.9144 (ttpp) cc_final: 0.8780 (ttpp) REVERT: O 7 ARG cc_start: 0.8458 (ptt90) cc_final: 0.7682 (ptm-80) REVERT: O 17 LYS cc_start: 0.8329 (tptt) cc_final: 0.7734 (tptt) REVERT: O 19 GLN cc_start: 0.9528 (tm-30) cc_final: 0.9272 (tm-30) REVERT: O 21 LEU cc_start: 0.9100 (mt) cc_final: 0.8867 (mt) REVERT: O 34 HIS cc_start: 0.8460 (m-70) cc_final: 0.7866 (m-70) REVERT: O 85 LYS cc_start: 0.8606 (mmmt) cc_final: 0.8366 (ttpt) REVERT: O 92 PHE cc_start: 0.9053 (t80) cc_final: 0.8474 (t80) REVERT: P 6 GLN cc_start: 0.9333 (tt0) cc_final: 0.8873 (tp40) REVERT: P 12 MET cc_start: 0.8642 (tpp) cc_final: 0.8212 (tpp) REVERT: P 55 HIS cc_start: 0.9048 (m-70) cc_final: 0.8208 (m170) REVERT: P 61 ARG cc_start: 0.9026 (tpt90) cc_final: 0.8528 (tpt90) REVERT: P 64 SER cc_start: 0.8848 (m) cc_final: 0.8431 (p) REVERT: Q 23 TYR cc_start: 0.9402 (m-80) cc_final: 0.8569 (m-80) REVERT: Q 35 PHE cc_start: 0.9614 (t80) cc_final: 0.9210 (t80) REVERT: Q 58 GLN cc_start: 0.9558 (pt0) cc_final: 0.9264 (pp30) REVERT: Q 110 GLU cc_start: 0.8863 (pm20) cc_final: 0.8650 (pm20) REVERT: R 12 HIS cc_start: 0.8622 (m-70) cc_final: 0.8127 (m90) REVERT: R 13 ARG cc_start: 0.9256 (ttp80) cc_final: 0.9022 (ptm-80) REVERT: R 31 GLU cc_start: 0.9018 (mp0) cc_final: 0.8510 (mp0) REVERT: R 37 GLU cc_start: 0.7310 (mm-30) cc_final: 0.6531 (pm20) REVERT: R 40 MET cc_start: 0.6949 (tpp) cc_final: 0.6590 (tpp) REVERT: R 60 LYS cc_start: 0.8923 (pttm) cc_final: 0.8565 (tptp) REVERT: R 71 LYS cc_start: 0.9588 (tttt) cc_final: 0.9344 (tttt) REVERT: R 74 ILE cc_start: 0.8882 (mt) cc_final: 0.8610 (pt) REVERT: R 79 ARG cc_start: 0.8696 (ptt90) cc_final: 0.8495 (ptt180) REVERT: S 6 LYS cc_start: 0.9415 (pttm) cc_final: 0.8807 (tmtt) REVERT: S 7 HIS cc_start: 0.9115 (t-90) cc_final: 0.8873 (t-90) REVERT: S 33 LEU cc_start: 0.9294 (mm) cc_final: 0.9062 (mm) REVERT: S 42 LYS cc_start: 0.8960 (ptmt) cc_final: 0.8624 (ptpt) REVERT: T 24 MET cc_start: 0.8411 (mmp) cc_final: 0.8180 (mmt) REVERT: T 28 ASN cc_start: 0.8773 (t0) cc_final: 0.8132 (t0) REVERT: T 48 GLN cc_start: 0.8577 (mm110) cc_final: 0.8327 (mm110) REVERT: T 69 ARG cc_start: 0.8772 (ptm160) cc_final: 0.8333 (ttp-110) REVERT: U 8 ASP cc_start: 0.9262 (m-30) cc_final: 0.9034 (m-30) REVERT: V 11 GLU cc_start: 0.8868 (tp30) cc_final: 0.8548 (tm-30) REVERT: V 12 GLN cc_start: 0.9081 (pt0) cc_final: 0.8578 (pp30) REVERT: V 31 TYR cc_start: 0.8674 (p90) cc_final: 0.8093 (p90) REVERT: V 59 GLU cc_start: 0.7904 (tm-30) cc_final: 0.7633 (tm-30) REVERT: V 71 LYS cc_start: 0.8785 (mmtm) cc_final: 0.8373 (mmtt) REVERT: W 16 ARG cc_start: 0.9207 (mpt-90) cc_final: 0.8851 (mmt180) REVERT: W 34 VAL cc_start: 0.9608 (t) cc_final: 0.9366 (t) REVERT: W 51 ARG cc_start: 0.8987 (mtp-110) cc_final: 0.8583 (ttm170) REVERT: X 26 ARG cc_start: 0.8427 (ptm160) cc_final: 0.8107 (ptm160) REVERT: X 36 ARG cc_start: 0.8942 (ttp-170) cc_final: 0.8534 (ttp-170) REVERT: X 69 GLU cc_start: 0.9100 (mt-10) cc_final: 0.8637 (mt-10) REVERT: Y 1 MET cc_start: 0.8504 (ppp) cc_final: 0.7988 (ppp) REVERT: Y 12 GLU cc_start: 0.9412 (mp0) cc_final: 0.9125 (mp0) REVERT: Y 13 GLU cc_start: 0.8903 (mp0) cc_final: 0.8687 (mp0) REVERT: Y 19 LEU cc_start: 0.9433 (mt) cc_final: 0.9026 (mt) REVERT: Y 24 GLU cc_start: 0.9303 (mt-10) cc_final: 0.8851 (mp0) REVERT: Y 43 LEU cc_start: 0.7433 (tt) cc_final: 0.6970 (tt) REVERT: Z 16 LEU cc_start: 0.9721 (tt) cc_final: 0.9474 (tt) REVERT: Z 19 HIS cc_start: 0.9291 (m90) cc_final: 0.8907 (m90) REVERT: Z 20 LYS cc_start: 0.9744 (mtmm) cc_final: 0.9456 (mttm) REVERT: Z 46 MET cc_start: 0.9445 (mmm) cc_final: 0.9225 (mmm) REVERT: 0 30 ASP cc_start: 0.8244 (t0) cc_final: 0.7904 (t0) REVERT: 0 42 ILE cc_start: 0.9270 (pt) cc_final: 0.9002 (tp) REVERT: 0 45 ASP cc_start: 0.9215 (t0) cc_final: 0.8733 (p0) REVERT: 1 25 ASN cc_start: 0.9262 (t0) cc_final: 0.8991 (t0) REVERT: 1 37 LYS cc_start: 0.7937 (ptpt) cc_final: 0.7522 (ptmt) REVERT: 2 8 SER cc_start: 0.9235 (p) cc_final: 0.8852 (m) REVERT: 2 14 ARG cc_start: 0.9019 (mmt90) cc_final: 0.8253 (tpp80) REVERT: 2 22 MET cc_start: 0.8613 (tpt) cc_final: 0.8201 (tpt) REVERT: 2 25 LYS cc_start: 0.8252 (ttmm) cc_final: 0.7456 (mtpp) REVERT: 2 28 ARG cc_start: 0.9263 (mtm110) cc_final: 0.8306 (mtm-85) REVERT: 2 29 GLN cc_start: 0.9242 (tt0) cc_final: 0.8622 (tt0) REVERT: 2 30 VAL cc_start: 0.9304 (t) cc_final: 0.8078 (t) REVERT: 2 33 ARG cc_start: 0.9531 (mtm-85) cc_final: 0.9110 (mtt90) REVERT: 2 35 ARG cc_start: 0.9262 (ttm110) cc_final: 0.8786 (mmm-85) REVERT: 3 44 ARG cc_start: 0.9104 (ptp-170) cc_final: 0.8560 (ptp-170) REVERT: 4 25 VAL cc_start: 0.8649 (t) cc_final: 0.8364 (t) REVERT: 4 32 LYS cc_start: 0.8318 (ttmt) cc_final: 0.8006 (mtpt) REVERT: 4 34 LYS cc_start: 0.8944 (ttmt) cc_final: 0.8679 (ttmt) REVERT: 4 35 GLN cc_start: 0.8800 (mt0) cc_final: 0.8365 (mt0) REVERT: 4 36 ARG cc_start: 0.8853 (mtp-110) cc_final: 0.8361 (ttm110) REVERT: 4 37 GLN cc_start: 0.9139 (mt0) cc_final: 0.8497 (tt0) REVERT: 6 49 ARG cc_start: 0.7613 (ttm170) cc_final: 0.7206 (tpp-160) outliers start: 1 outliers final: 0 residues processed: 1869 average time/residue: 1.3358 time to fit residues: 4288.8072 Evaluate side-chains 1585 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1585 time to evaluate : 5.655 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1035 random chunks: chunk 610 optimal weight: 30.0000 chunk 983 optimal weight: 2.9990 chunk 599 optimal weight: 30.0000 chunk 466 optimal weight: 30.0000 chunk 683 optimal weight: 30.0000 chunk 1031 optimal weight: 9.9990 chunk 949 optimal weight: 5.9990 chunk 821 optimal weight: 40.0000 chunk 85 optimal weight: 30.0000 chunk 634 optimal weight: 30.0000 chunk 503 optimal weight: 30.0000 overall best weight: 15.7994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 147 ASN ** h 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 64 GLN k 23 HIS k 39 ASN ** l 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 48 GLN ** p 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 57 HIS ** D 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 5 GLN L 35 HIS ** L 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 3 GLN ** N 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 11 GLN ** R 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 GLN ** R 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 40 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8621 moved from start: 0.5747 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.076 160905 Z= 0.382 Angle : 0.833 17.549 240933 Z= 0.435 Chirality : 0.041 0.393 30715 Planarity : 0.008 0.126 12796 Dihedral : 24.501 179.690 80983 Min Nonbonded Distance : 1.913 Molprobity Statistics. All-atom Clashscore : 36.05 Ramachandran Plot: Outliers : 0.47 % Allowed : 9.19 % Favored : 90.34 % Rotamer: Outliers : 0.02 % Allowed : 0.72 % Favored : 99.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.93 (0.10), residues: 5724 helix: -0.42 (0.12), residues: 1835 sheet: -1.69 (0.15), residues: 1003 loop : -1.67 (0.11), residues: 2886 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.003 TRP c 17 HIS 0.023 0.002 HIS R 82 PHE 0.036 0.003 PHE q 36 TYR 0.029 0.003 TYR m 85 ARG 0.018 0.001 ARG Y 47 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11448 Ramachandran restraints generated. 5724 Oldfield, 0 Emsley, 5724 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1820 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1819 time to evaluate : 6.240 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: b 26 MET cc_start: 0.8342 (mpp) cc_final: 0.7717 (mpp) REVERT: b 29 PHE cc_start: 0.7621 (m-80) cc_final: 0.7330 (m-80) REVERT: b 51 GLU cc_start: 0.8773 (tm-30) cc_final: 0.8409 (tm-30) REVERT: b 55 GLU cc_start: 0.9355 (mm-30) cc_final: 0.9011 (mm-30) REVERT: b 77 GLU cc_start: 0.8903 (mm-30) cc_final: 0.8613 (tp30) REVERT: b 88 GLN cc_start: 0.7762 (tp-100) cc_final: 0.7323 (tp-100) REVERT: b 89 PHE cc_start: 0.7277 (m-80) cc_final: 0.6918 (m-80) REVERT: b 103 TRP cc_start: 0.8260 (t60) cc_final: 0.7872 (t60) REVERT: b 134 LEU cc_start: 0.9134 (mt) cc_final: 0.8828 (pp) REVERT: b 153 MET cc_start: 0.6084 (ttt) cc_final: 0.5849 (ttt) REVERT: b 191 ASP cc_start: 0.9064 (m-30) cc_final: 0.8191 (p0) REVERT: b 197 PHE cc_start: 0.8359 (m-10) cc_final: 0.8014 (m-10) REVERT: b 224 ARG cc_start: 0.7862 (ptp-170) cc_final: 0.7603 (ptp-170) REVERT: c 2 GLN cc_start: 0.8031 (pm20) cc_final: 0.7621 (mp10) REVERT: c 44 LYS cc_start: 0.9353 (tptp) cc_final: 0.9153 (tptp) REVERT: c 57 GLU cc_start: 0.9281 (mt-10) cc_final: 0.8959 (mp0) REVERT: c 99 GLN cc_start: 0.8905 (tp-100) cc_final: 0.8569 (tp-100) REVERT: c 111 ASP cc_start: 0.9540 (t0) cc_final: 0.9239 (t0) REVERT: c 114 LEU cc_start: 0.9707 (mm) cc_final: 0.9309 (mm) REVERT: c 133 MET cc_start: 0.8598 (ppp) cc_final: 0.7628 (ppp) REVERT: c 156 LEU cc_start: 0.9020 (mp) cc_final: 0.8672 (mt) REVERT: c 175 HIS cc_start: 0.8424 (m90) cc_final: 0.8026 (m90) REVERT: c 182 ASP cc_start: 0.8631 (m-30) cc_final: 0.8321 (m-30) REVERT: d 35 GLN cc_start: 0.9339 (mt0) cc_final: 0.8712 (tm-30) REVERT: d 57 LYS cc_start: 0.9582 (tptp) cc_final: 0.9374 (tmmt) REVERT: d 73 ASN cc_start: 0.9554 (m-40) cc_final: 0.9305 (m-40) REVERT: d 103 ARG cc_start: 0.8825 (mmt180) cc_final: 0.8243 (mmp80) REVERT: d 160 LEU cc_start: 0.9372 (mt) cc_final: 0.9044 (tt) REVERT: e 23 THR cc_start: 0.8588 (p) cc_final: 0.8327 (p) REVERT: e 28 ARG cc_start: 0.7788 (mmp80) cc_final: 0.7514 (mmp80) REVERT: e 53 ARG cc_start: 0.8970 (mtp-110) cc_final: 0.8672 (ttm110) REVERT: e 141 ASP cc_start: 0.9379 (m-30) cc_final: 0.9142 (m-30) REVERT: e 162 GLU cc_start: 0.9513 (pt0) cc_final: 0.9273 (pp20) REVERT: f 1 MET cc_start: 0.7733 (mmp) cc_final: 0.7050 (mmm) REVERT: f 4 TYR cc_start: 0.8376 (m-80) cc_final: 0.8062 (m-10) REVERT: f 5 GLU cc_start: 0.8630 (mp0) cc_final: 0.8299 (mp0) REVERT: f 46 GLN cc_start: 0.8857 (pp30) cc_final: 0.8459 (pp30) REVERT: f 63 ASN cc_start: 0.9599 (m110) cc_final: 0.9352 (m110) REVERT: f 73 GLU cc_start: 0.8608 (tp30) cc_final: 0.8345 (tp30) REVERT: f 86 ARG cc_start: 0.8252 (ttm-80) cc_final: 0.8002 (ttm-80) REVERT: f 90 MET cc_start: 0.8930 (tpt) cc_final: 0.8650 (mmm) REVERT: g 30 MET cc_start: 0.7934 (tmm) cc_final: 0.7226 (tmm) REVERT: g 100 MET cc_start: 0.9461 (ppp) cc_final: 0.9151 (tmm) REVERT: g 143 MET cc_start: 0.9285 (ptp) cc_final: 0.8879 (ptp) REVERT: h 12 ARG cc_start: 0.9308 (mtp85) cc_final: 0.8745 (mtp85) REVERT: h 15 ASN cc_start: 0.8403 (m110) cc_final: 0.8029 (m110) REVERT: h 17 GLN cc_start: 0.9386 (tp40) cc_final: 0.9147 (tp40) REVERT: h 65 PHE cc_start: 0.8388 (t80) cc_final: 0.8060 (t80) REVERT: h 66 GLN cc_start: 0.8032 (mt0) cc_final: 0.7566 (tm-30) REVERT: h 95 MET cc_start: 0.9451 (mtp) cc_final: 0.9049 (ttp) REVERT: i 12 LYS cc_start: 0.9123 (ptmm) cc_final: 0.8765 (ptmm) REVERT: i 45 MET cc_start: 0.8187 (pmm) cc_final: 0.7759 (pmm) REVERT: i 80 HIS cc_start: 0.9098 (t-170) cc_final: 0.8665 (t-90) REVERT: j 48 ARG cc_start: 0.8071 (ttm170) cc_final: 0.7672 (ttm170) REVERT: j 68 ARG cc_start: 0.8955 (mtt180) cc_final: 0.8658 (mtt180) REVERT: j 88 MET cc_start: 0.5435 (mpp) cc_final: 0.4832 (mpp) REVERT: j 97 ASP cc_start: 0.9284 (t0) cc_final: 0.8762 (t0) REVERT: j 99 GLN cc_start: 0.9057 (mm110) cc_final: 0.8326 (mm-40) REVERT: k 51 PHE cc_start: 0.8594 (m-10) cc_final: 0.8154 (m-80) REVERT: k 68 ARG cc_start: 0.8829 (mtp180) cc_final: 0.8506 (mmt180) REVERT: k 78 ILE cc_start: 0.9217 (mp) cc_final: 0.9001 (mp) REVERT: k 80 ASN cc_start: 0.8403 (p0) cc_final: 0.8194 (p0) REVERT: k 110 THR cc_start: 0.7663 (p) cc_final: 0.6822 (p) REVERT: l 69 GLU cc_start: 0.8417 (pm20) cc_final: 0.8210 (pm20) REVERT: l 71 HIS cc_start: 0.8892 (p90) cc_final: 0.8620 (p90) REVERT: l 81 ILE cc_start: 0.8709 (mm) cc_final: 0.8405 (mm) REVERT: m 80 MET cc_start: 0.8245 (ttm) cc_final: 0.7939 (tpp) REVERT: n 41 TRP cc_start: 0.9116 (t-100) cc_final: 0.8668 (t60) REVERT: n 53 ASP cc_start: 0.6710 (m-30) cc_final: 0.6427 (m-30) REVERT: n 70 HIS cc_start: 0.8943 (m-70) cc_final: 0.8442 (m-70) REVERT: n 79 SER cc_start: 0.9001 (t) cc_final: 0.8787 (t) REVERT: n 99 SER cc_start: 0.7626 (p) cc_final: 0.7396 (p) REVERT: o 30 LEU cc_start: 0.9097 (pp) cc_final: 0.8876 (pp) REVERT: o 34 GLN cc_start: 0.9483 (mm-40) cc_final: 0.9267 (mm-40) REVERT: o 57 ARG cc_start: 0.9243 (ttm170) cc_final: 0.8869 (ptt180) REVERT: o 61 GLN cc_start: 0.9539 (tt0) cc_final: 0.9254 (mt0) REVERT: o 83 ARG cc_start: 0.8354 (ttp-170) cc_final: 0.7461 (tpt90) REVERT: p 13 LYS cc_start: 0.8924 (mmtm) cc_final: 0.8543 (mmtm) REVERT: p 51 ARG cc_start: 0.8821 (mmm160) cc_final: 0.8337 (mmm-85) REVERT: p 77 GLU cc_start: 0.9402 (mt-10) cc_final: 0.8978 (tp30) REVERT: q 41 THR cc_start: 0.8859 (m) cc_final: 0.8601 (m) REVERT: r 27 THR cc_start: 0.8555 (p) cc_final: 0.8150 (p) REVERT: r 31 TYR cc_start: 0.8799 (m-80) cc_final: 0.8190 (m-80) REVERT: r 46 THR cc_start: 0.9028 (p) cc_final: 0.8728 (p) REVERT: r 49 LYS cc_start: 0.9011 (ptpp) cc_final: 0.8372 (tttp) REVERT: r 50 TYR cc_start: 0.8969 (m-80) cc_final: 0.8208 (m-80) REVERT: r 53 GLN cc_start: 0.9145 (mt0) cc_final: 0.8627 (mt0) REVERT: r 58 ILE cc_start: 0.9569 (mm) cc_final: 0.9321 (mm) REVERT: s 63 ASP cc_start: 0.8703 (p0) cc_final: 0.8256 (m-30) REVERT: s 64 GLU cc_start: 0.8076 (pp20) cc_final: 0.7425 (pp20) REVERT: s 79 TYR cc_start: 0.8849 (p90) cc_final: 0.7950 (p90) REVERT: s 80 ARG cc_start: 0.9101 (mmt90) cc_final: 0.8393 (mtm-85) REVERT: t 9 ARG cc_start: 0.9433 (mmm-85) cc_final: 0.9218 (mtp85) REVERT: t 51 ASN cc_start: 0.9170 (m110) cc_final: 0.8688 (p0) REVERT: t 58 ASP cc_start: 0.8434 (t0) cc_final: 0.8095 (t0) REVERT: t 66 ILE cc_start: 0.8134 (mm) cc_final: 0.7866 (mm) REVERT: C 29 PHE cc_start: 0.9065 (t80) cc_final: 0.8797 (t80) REVERT: C 57 HIS cc_start: 0.9580 (t-90) cc_final: 0.9339 (t70) REVERT: C 99 GLU cc_start: 0.8798 (tm-30) cc_final: 0.8316 (tm-30) REVERT: C 131 MET cc_start: 0.9553 (mtm) cc_final: 0.9170 (mtm) REVERT: C 160 TYR cc_start: 0.9061 (p90) cc_final: 0.8838 (p90) REVERT: C 211 ARG cc_start: 0.9226 (mmm-85) cc_final: 0.8486 (mmm-85) REVERT: D 1 MET cc_start: 0.8460 (ptp) cc_final: 0.7995 (ptm) REVERT: D 8 LYS cc_start: 0.9050 (ttpt) cc_final: 0.8794 (ttpp) REVERT: D 11 MET cc_start: 0.8249 (mtp) cc_final: 0.7812 (mtp) REVERT: D 15 PHE cc_start: 0.8599 (m-80) cc_final: 0.8309 (m-10) REVERT: D 21 SER cc_start: 0.7984 (p) cc_final: 0.7373 (t) REVERT: D 64 GLU cc_start: 0.9613 (mt-10) cc_final: 0.9388 (mm-30) REVERT: D 127 PHE cc_start: 0.7959 (m-80) cc_final: 0.7240 (m-80) REVERT: D 148 GLN cc_start: 0.8672 (mp10) cc_final: 0.8437 (mp10) REVERT: D 168 GLU cc_start: 0.8809 (tm-30) cc_final: 0.8441 (tm-30) REVERT: E 1 MET cc_start: 0.7997 (mtm) cc_final: 0.7038 (mtm) REVERT: E 78 TRP cc_start: 0.8860 (m100) cc_final: 0.8300 (m100) REVERT: E 98 LYS cc_start: 0.9752 (mttm) cc_final: 0.9487 (mtpt) REVERT: E 111 GLU cc_start: 0.9471 (tp30) cc_final: 0.9126 (tp30) REVERT: E 115 GLN cc_start: 0.9442 (tp40) cc_final: 0.9242 (tm-30) REVERT: E 138 LEU cc_start: 0.9533 (tp) cc_final: 0.9246 (tp) REVERT: E 141 MET cc_start: 0.9280 (ptp) cc_final: 0.8989 (mmp) REVERT: E 184 ASP cc_start: 0.8795 (m-30) cc_final: 0.8396 (m-30) REVERT: F 19 PHE cc_start: 0.8932 (m-80) cc_final: 0.8725 (m-80) REVERT: F 25 MET cc_start: 0.8792 (mmp) cc_final: 0.8271 (mtp) REVERT: F 26 GLN cc_start: 0.8616 (mt0) cc_final: 0.7847 (mm-40) REVERT: F 35 LEU cc_start: 0.8488 (mp) cc_final: 0.8013 (tt) REVERT: F 95 MET cc_start: 0.7737 (ptm) cc_final: 0.7451 (ptm) REVERT: F 129 MET cc_start: 0.8565 (ptp) cc_final: 0.8035 (pmm) REVERT: F 137 PHE cc_start: 0.9501 (m-80) cc_final: 0.9295 (m-80) REVERT: F 164 GLU cc_start: 0.9080 (tt0) cc_final: 0.8827 (tt0) REVERT: F 174 PHE cc_start: 0.7990 (m-10) cc_final: 0.7437 (m-10) REVERT: G 8 VAL cc_start: 0.8614 (t) cc_final: 0.8196 (t) REVERT: G 94 ARG cc_start: 0.9051 (mmt-90) cc_final: 0.8617 (ttp80) REVERT: G 104 LEU cc_start: 0.9275 (mt) cc_final: 0.8890 (tp) REVERT: G 127 GLN cc_start: 0.9273 (tp-100) cc_final: 0.8706 (tp-100) REVERT: G 156 TYR cc_start: 0.9154 (m-80) cc_final: 0.8759 (m-10) REVERT: I 116 MET cc_start: 0.5411 (tpt) cc_final: 0.4441 (tpt) REVERT: I 126 ARG cc_start: 0.6003 (ptt-90) cc_final: 0.5639 (tpp-160) REVERT: I 135 MET cc_start: 0.1051 (mmt) cc_final: 0.0332 (mmp) REVERT: H 27 ARG cc_start: 0.8614 (ttm110) cc_final: 0.7707 (tpt170) REVERT: H 33 GLN cc_start: 0.9406 (mm110) cc_final: 0.9070 (mm-40) REVERT: J 1 MET cc_start: 0.9288 (tpt) cc_final: 0.9015 (ppp) REVERT: J 5 THR cc_start: 0.8444 (m) cc_final: 0.8217 (p) REVERT: J 15 TRP cc_start: 0.9305 (m100) cc_final: 0.8907 (m-10) REVERT: J 24 THR cc_start: 0.9228 (m) cc_final: 0.8760 (p) REVERT: J 52 ASP cc_start: 0.7749 (m-30) cc_final: 0.6908 (m-30) REVERT: J 71 ASP cc_start: 0.8749 (m-30) cc_final: 0.8438 (m-30) REVERT: J 80 HIS cc_start: 0.8143 (m-70) cc_final: 0.7899 (m-70) REVERT: J 89 PHE cc_start: 0.9716 (t80) cc_final: 0.9355 (t80) REVERT: J 91 GLU cc_start: 0.9658 (tm-30) cc_final: 0.9394 (tm-30) REVERT: J 92 MET cc_start: 0.9500 (mmm) cc_final: 0.9296 (mmm) REVERT: J 108 MET cc_start: 0.8986 (mtm) cc_final: 0.8602 (ttp) REVERT: J 116 ARG cc_start: 0.9217 (mtm-85) cc_final: 0.8844 (mtt180) REVERT: J 132 HIS cc_start: 0.9086 (m-70) cc_final: 0.8681 (m-70) REVERT: K 5 GLN cc_start: 0.9386 (tp-100) cc_final: 0.9053 (tp40) REVERT: K 14 SER cc_start: 0.8152 (p) cc_final: 0.7703 (p) REVERT: K 25 LEU cc_start: 0.9024 (mt) cc_final: 0.8803 (mt) REVERT: K 31 ARG cc_start: 0.8655 (tpp-160) cc_final: 0.8274 (tpp80) REVERT: K 56 ASP cc_start: 0.9252 (t70) cc_final: 0.8980 (t70) REVERT: K 64 ARG cc_start: 0.9161 (mpp80) cc_final: 0.8641 (tpp80) REVERT: K 84 CYS cc_start: 0.9637 (p) cc_final: 0.9352 (p) REVERT: L 50 PHE cc_start: 0.9196 (t80) cc_final: 0.8317 (t80) REVERT: L 58 TYR cc_start: 0.8787 (p90) cc_final: 0.8039 (p90) REVERT: L 99 ASN cc_start: 0.8153 (t0) cc_final: 0.7179 (p0) REVERT: L 107 PHE cc_start: 0.9256 (m-80) cc_final: 0.9019 (m-80) REVERT: M 12 MET cc_start: 0.9371 (ptm) cc_final: 0.9056 (ptm) REVERT: M 30 SER cc_start: 0.9222 (m) cc_final: 0.8956 (p) REVERT: M 31 PHE cc_start: 0.8627 (m-80) cc_final: 0.8042 (m-80) REVERT: M 64 TRP cc_start: 0.9158 (m-90) cc_final: 0.8200 (m-90) REVERT: M 65 ILE cc_start: 0.9389 (pt) cc_final: 0.9175 (pt) REVERT: M 103 TYR cc_start: 0.9021 (m-80) cc_final: 0.8564 (m-80) REVERT: M 105 MET cc_start: 0.9200 (ptm) cc_final: 0.8789 (ptm) REVERT: M 106 ASP cc_start: 0.9376 (p0) cc_final: 0.9006 (p0) REVERT: M 115 GLU cc_start: 0.9207 (mm-30) cc_final: 0.8965 (pt0) REVERT: M 135 VAL cc_start: 0.8587 (t) cc_final: 0.8358 (t) REVERT: M 136 MET cc_start: 0.8449 (ppp) cc_final: 0.7989 (ppp) REVERT: N 79 LEU cc_start: 0.9468 (mm) cc_final: 0.9225 (mm) REVERT: N 94 TYR cc_start: 0.7359 (m-10) cc_final: 0.6739 (m-10) REVERT: O 17 LYS cc_start: 0.8447 (tptt) cc_final: 0.7949 (tptt) REVERT: O 19 GLN cc_start: 0.9429 (tm-30) cc_final: 0.9139 (tm-30) REVERT: O 34 HIS cc_start: 0.8155 (m-70) cc_final: 0.7893 (m-70) REVERT: O 85 LYS cc_start: 0.8554 (mmmt) cc_final: 0.8344 (ttpt) REVERT: O 92 PHE cc_start: 0.9121 (t80) cc_final: 0.8410 (t80) REVERT: P 6 GLN cc_start: 0.9394 (tt0) cc_final: 0.8958 (tp40) REVERT: P 19 PHE cc_start: 0.9368 (p90) cc_final: 0.8977 (p90) REVERT: P 36 LYS cc_start: 0.9229 (mmtp) cc_final: 0.8955 (mppt) REVERT: P 55 HIS cc_start: 0.9130 (m-70) cc_final: 0.8495 (m-70) REVERT: P 98 TYR cc_start: 0.8681 (p90) cc_final: 0.8104 (p90) REVERT: Q 23 TYR cc_start: 0.9441 (m-80) cc_final: 0.8601 (m-80) REVERT: Q 35 PHE cc_start: 0.9582 (t80) cc_final: 0.9243 (t80) REVERT: R 31 GLU cc_start: 0.9127 (mp0) cc_final: 0.8815 (mp0) REVERT: R 34 GLU cc_start: 0.8185 (pt0) cc_final: 0.7569 (mm-30) REVERT: R 37 GLU cc_start: 0.7501 (mm-30) cc_final: 0.6699 (pm20) REVERT: R 40 MET cc_start: 0.7042 (tpp) cc_final: 0.6267 (tpp) REVERT: R 71 LYS cc_start: 0.9513 (tttt) cc_final: 0.9226 (tttt) REVERT: S 42 LYS cc_start: 0.9010 (ptmt) cc_final: 0.8619 (ptpt) REVERT: T 24 MET cc_start: 0.8455 (mmp) cc_final: 0.8184 (mmt) REVERT: T 28 ASN cc_start: 0.8775 (t0) cc_final: 0.7933 (t0) REVERT: T 89 GLU cc_start: 0.8776 (mm-30) cc_final: 0.8565 (tp30) REVERT: U 8 ASP cc_start: 0.9218 (m-30) cc_final: 0.8981 (m-30) REVERT: V 31 TYR cc_start: 0.8715 (p90) cc_final: 0.8092 (p90) REVERT: V 44 HIS cc_start: 0.8756 (t-90) cc_final: 0.8429 (t-90) REVERT: V 59 GLU cc_start: 0.7859 (tm-30) cc_final: 0.7510 (tm-30) REVERT: W 15 LYS cc_start: 0.9241 (mmtm) cc_final: 0.8973 (mmtm) REVERT: W 34 VAL cc_start: 0.9526 (t) cc_final: 0.9303 (t) REVERT: W 36 GLN cc_start: 0.9290 (pt0) cc_final: 0.8836 (pt0) REVERT: W 51 ARG cc_start: 0.8956 (mtp-110) cc_final: 0.8527 (ttm170) REVERT: W 75 PHE cc_start: 0.8986 (m-10) cc_final: 0.8708 (m-10) REVERT: X 36 ARG cc_start: 0.8779 (ttp-170) cc_final: 0.8313 (ttp-170) REVERT: X 69 GLU cc_start: 0.9018 (mt-10) cc_final: 0.8704 (mt-10) REVERT: Y 12 GLU cc_start: 0.9393 (mp0) cc_final: 0.9124 (mp0) REVERT: Y 14 LEU cc_start: 0.9589 (mt) cc_final: 0.9290 (mt) REVERT: Y 24 GLU cc_start: 0.9448 (mt-10) cc_final: 0.9125 (mt-10) REVERT: Y 43 LEU cc_start: 0.7281 (tt) cc_final: 0.6927 (tt) REVERT: Z 46 MET cc_start: 0.9495 (mmm) cc_final: 0.9211 (mmm) REVERT: 0 3 GLN cc_start: 0.9476 (pm20) cc_final: 0.9260 (pm20) REVERT: 0 30 ASP cc_start: 0.8098 (t0) cc_final: 0.7727 (t0) REVERT: 0 42 ILE cc_start: 0.9286 (pt) cc_final: 0.8882 (tp) REVERT: 0 45 ASP cc_start: 0.9351 (t0) cc_final: 0.8882 (p0) REVERT: 0 47 TYR cc_start: 0.9498 (m-80) cc_final: 0.8967 (m-80) REVERT: 1 25 ASN cc_start: 0.9459 (t0) cc_final: 0.9208 (t0) REVERT: 2 11 LYS cc_start: 0.9263 (ttmm) cc_final: 0.8947 (ttmt) REVERT: 2 14 ARG cc_start: 0.9080 (mmt90) cc_final: 0.8511 (tpp80) REVERT: 2 22 MET cc_start: 0.8827 (tpt) cc_final: 0.8591 (mmm) REVERT: 2 29 GLN cc_start: 0.9249 (tt0) cc_final: 0.8817 (tt0) REVERT: 2 30 VAL cc_start: 0.9331 (t) cc_final: 0.8931 (t) REVERT: 2 33 ARG cc_start: 0.9494 (mtm-85) cc_final: 0.8836 (mtt180) REVERT: 4 25 VAL cc_start: 0.8853 (t) cc_final: 0.8448 (t) REVERT: 4 35 GLN cc_start: 0.8905 (mt0) cc_final: 0.8485 (mt0) REVERT: 4 36 ARG cc_start: 0.8854 (mtp-110) cc_final: 0.8280 (ttm110) REVERT: 4 37 GLN cc_start: 0.9163 (mt0) cc_final: 0.8446 (tt0) REVERT: 6 49 ARG cc_start: 0.7741 (ttm170) cc_final: 0.7335 (tpp-160) outliers start: 1 outliers final: 0 residues processed: 1819 average time/residue: 1.3589 time to fit residues: 4276.9118 Evaluate side-chains 1534 residues out of total 4755 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1534 time to evaluate : 6.285 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1035 random chunks: chunk 652 optimal weight: 20.0000 chunk 874 optimal weight: 10.0000 chunk 251 optimal weight: 7.9990 chunk 757 optimal weight: 5.9990 chunk 121 optimal weight: 50.0000 chunk 228 optimal weight: 8.9990 chunk 822 optimal weight: 40.0000 chunk 344 optimal weight: 10.0000 chunk 844 optimal weight: 3.9990 chunk 104 optimal weight: 40.0000 chunk 151 optimal weight: 20.0000 overall best weight: 7.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 38 HIS ** b 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 197 HIS e 72 ASN ** e 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 147 ASN ** h 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 109 GLN k 23 HIS k 39 ASN ** m 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 42 ASN ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 12 GLN t 20 ASN ** E 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 135 GLN K 93 GLN L 35 HIS ** L 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 18 GLN ** N 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 38 GLN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 12 HIS R 18 GLN ** V 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 4 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3337 r_free = 0.3337 target = 0.068511 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 84)----------------| | r_work = 0.3059 r_free = 0.3059 target = 0.056512 restraints weight = 812944.201| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 55)----------------| | r_work = 0.3103 r_free = 0.3103 target = 0.058364 restraints weight = 299777.658| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 70)----------------| | r_work = 0.3127 r_free = 0.3127 target = 0.059421 restraints weight = 150690.621| |-----------------------------------------------------------------------------| r_work (final): 0.3120 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8395 moved from start: 0.5760 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.069 160905 Z= 0.214 Angle : 0.713 18.032 240933 Z= 0.381 Chirality : 0.035 0.370 30715 Planarity : 0.007 0.123 12796 Dihedral : 24.439 178.327 80983 Min Nonbonded Distance : 1.865 Molprobity Statistics. All-atom Clashscore : 26.02 Ramachandran Plot: Outliers : 0.49 % Allowed : 7.98 % Favored : 91.53 % Rotamer: Outliers : 0.04 % Allowed : 0.34 % Favored : 99.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.11), residues: 5724 helix: -0.20 (0.12), residues: 1829 sheet: -1.58 (0.15), residues: 1030 loop : -1.59 (0.11), residues: 2865 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.003 TRP g 102 HIS 0.015 0.002 HIS R 82 PHE 0.028 0.002 PHE f 8 TYR 0.024 0.002 TYR b 212 ARG 0.021 0.001 ARG R 79 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 57169.02 seconds wall clock time: 990 minutes 23.14 seconds (59423.14 seconds total)