Starting phenix.real_space_refine on Wed Mar 27 10:29:33 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gwt_0076/03_2024/6gwt_0076_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gwt_0076/03_2024/6gwt_0076.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gwt_0076/03_2024/6gwt_0076.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gwt_0076/03_2024/6gwt_0076.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gwt_0076/03_2024/6gwt_0076_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gwt_0076/03_2024/6gwt_0076_updated.pdb" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.009 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 4641 5.49 5 S 178 5.16 5 C 76913 2.51 5 N 28187 2.21 5 O 41565 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "D ARG 13": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" 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 "G ARG 2": "NH1" <-> "NH2" Residue "G ARG 152": "NH1" <-> "NH2" Residue "G ARG 162": "NH1" <-> "NH2" Residue "G ARG 169": "NH1" <-> "NH2" Residue "I TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 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 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 "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 "5 PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 107": "NH1" <-> "NH2" Residue "b ARG 224": "NH1" <-> "NH2" Residue "c ARG 106": "NH1" <-> "NH2" Residue "c ARG 130": "NH1" <-> "NH2" Residue "e ARG 156": "NH1" <-> "NH2" Residue "i ARG 123": "NH1" <-> "NH2" Residue "l ARG 55": "NH1" <-> "NH2" Residue "p ARG 28": "NH1" <-> "NH2" Residue "v GLU 123": "OE1" <-> "OE2" Residue "v ARG 174": "NH1" <-> "NH2" Residue "v PHE 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 245": "NH1" <-> "NH2" Residue "w PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 122": "NH1" <-> "NH2" Residue "w ARG 282": "NH1" <-> "NH2" Residue "w ARG 399": "NH1" <-> "NH2" Residue "w ARG 527": "NH1" <-> "NH2" Residue "z TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 12": "NH1" <-> "NH2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 151484 Number of models: 1 Model: "" Number of chains: 59 Chain: "A" Number of atoms: 62177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2896, 62177 Classifications: {'RNA': 2896} Modifications used: {'p5*END': 1, 'rna2p_pur': 206, 'rna2p_pyr': 93, 'rna3p_pur': 1466, 'rna3p_pyr': 1131} Link IDs: {'rna2p': 299, 'rna3p': 2596} Chain breaks: 2 Chain: "B" Number of atoms: 2572 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 2572 Classifications: {'RNA': 120} Modifications used: {'p5*END': 1, 'rna2p_pur': 3, 'rna2p_pyr': 2, 'rna3p_pur': 62, 'rna3p_pyr': 53} Link IDs: {'rna2p': 5, 'rna3p': 114} Chain: "C" Number of atoms: 2082 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2082 Classifications: {'peptide': 271} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "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: 1410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1410 Classifications: {'peptide': 177} 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: "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: "I" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "J" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "K" Number of atoms: 938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 938 Classifications: {'peptide': 122} 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: 960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 960 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "O" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "P" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "Q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "R" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "S" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "T" Number of atoms: 738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 738 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "U" Number of atoms: 779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 779 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "V" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "W" Number of atoms: 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: 409 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 409 Classifications: {'peptide': 50} 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: "5" Number of atoms: 988 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 988 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "7" Number of atoms: 151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 151 Classifications: {'RNA': 7} Modifications used: {'rna2p_pur': 2, 'rna3p_pur': 3, 'rna3p_pyr': 2} Link IDs: {'rna2p': 1, 'rna3p': 5} Chain: "a" Number of atoms: 33016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33016 Classifications: {'RNA': 1539} Modifications used: {'p5*END': 1, 'rna2p_pur': 91, 'rna2p_pyr': 44, 'rna3p_pur': 783, 'rna3p_pyr': 621} Link IDs: {'rna2p': 135, 'rna3p': 1403} Chain: "b" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1704 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 7, 'TRANS': 210} Chain: "c" Number of atoms: 1624 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1624 Classifications: {'peptide': 206} Link IDs: {'PTRANS': 7, '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: 1141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1141 Classifications: {'peptide': 157} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 5, 'TRANS': 151} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "f" Number of atoms: 817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 817 Classifications: {'peptide': 100} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "g" Number of atoms: 1181 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1181 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "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: 786 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 786 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "k" Number of atoms: 869 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 869 Classifications: {'peptide': 116} 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: 883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 883 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "n" Number of atoms: 799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 799 Classifications: {'peptide': 101} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 4, 'TRANS': 96} 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: 648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 648 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "r" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 504 Classifications: {'peptide': 65} 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: 637 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 637 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} 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: 495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 495 Classifications: {'peptide': 65} Incomplete info: {'truncation_to_alanine': 11} 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: 1932 Number of conformers: 1 Conformer: "" Number of residues, atoms: 248, 1932 Classifications: {'peptide': 248} Link IDs: {'PTRANS': 9, 'TRANS': 238} Chain: "w" Number of atoms: 4027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 525, 4027 Classifications: {'peptide': 525} Incomplete info: {'backbone_only': 30} Link IDs: {'PTRANS': 20, 'TRANS': 504} Unresolved non-hydrogen bonds: 127 Unresolved non-hydrogen angles: 181 Unresolved non-hydrogen dihedrals: 82 Unresolved non-hydrogen chiralities: 37 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 58 Chain: "x" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 6, 'rna3p_pur': 33, 'rna3p_pyr': 32} Link IDs: {'rna2p': 11, 'rna3p': 65} Chain: "z" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 120 Classifications: {'peptide': 14} Link IDs: {'PTRANS': 5, 'TRANS': 8} Chain: "w" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 32 Unusual residues: {'GCP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 51.94, per 1000 atoms: 0.34 Number of scatterers: 151484 At special positions: 0 Unit cell: (269.494, 274.799, 241.908, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 178 16.00 P 4641 15.00 O 41565 8.00 N 28187 7.00 C 76913 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 59.26 Conformation dependent library (CDL) restraints added in 8.2 seconds 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 12206 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: 198 helices and 71 sheets defined 37.9% alpha, 16.3% beta 1451 base pairs and 2587 stacking pairs defined. Time for finding SS restraints: 75.17 Creating SS restraints... Processing helix chain 'C' and resid 11 through 16 removed outlier: 4.609A pdb=" N VAL C 15 " --> pdb=" O GLY C 11 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N VAL C 16 " --> pdb=" O ARG C 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 11 through 16' Processing helix chain 'C' and resid 29 through 34 removed outlier: 3.940A pdb=" N LEU C 33 " --> pdb=" O PHE C 29 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N GLU C 34 " --> pdb=" O ALA C 30 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 29 through 34' Processing helix chain 'C' and resid 206 through 214 removed outlier: 4.030A pdb=" N ALA C 210 " --> pdb=" O LYS C 206 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ARG C 213 " --> pdb=" O ALA C 209 " (cutoff:3.500A) Processing helix chain 'C' and resid 220 through 225 removed outlier: 3.672A pdb=" N MET C 224 " --> pdb=" O ARG C 220 " (cutoff:3.500A) removed outlier: 5.238A 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 262 through 267 removed outlier: 3.560A pdb=" N ILE C 266 " --> pdb=" O THR C 262 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N VAL C 267 " --> pdb=" O ASP C 263 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 262 through 267' Processing helix chain 'C' and resid 196 through 201 removed outlier: 4.298A pdb=" N MET C 200 " --> pdb=" O ALA C 197 " (cutoff:3.500A) Processing helix chain 'D' and resid 61 through 72 removed outlier: 3.786A pdb=" N ALA D 71 " --> pdb=" O HIS D 67 " (cutoff:3.500A) Processing helix chain 'D' and resid 98 through 105 removed outlier: 4.142A pdb=" N ALA D 102 " --> pdb=" O VAL D 98 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N ASP D 103 " --> pdb=" O GLU D 99 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N VAL D 104 " --> pdb=" O LEU D 100 " (cutoff:3.500A) removed outlier: 5.830A 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 41 removed outlier: 3.685A pdb=" N ARG E 40 " --> pdb=" O ALA E 36 " (cutoff:3.500A) removed outlier: 5.654A pdb=" N GLN E 41 " --> pdb=" O ALA E 37 " (cutoff:3.500A) Processing helix chain 'E' and resid 97 through 116 removed outlier: 3.518A pdb=" N ARG E 114 " --> pdb=" O SER E 110 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP E 116 " --> pdb=" O LEU E 112 " (cutoff:3.500A) Processing helix chain 'E' and resid 130 through 142 removed outlier: 3.692A pdb=" N LEU E 134 " --> pdb=" O LYS E 130 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 162 removed outlier: 3.940A pdb=" N ALA E 160 " --> pdb=" O ASN E 156 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ALA E 161 " --> pdb=" O LEU E 157 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N ARG E 162 " --> pdb=" O PHE E 158 " (cutoff:3.500A) Processing helix chain 'E' and resid 176 through 183 removed outlier: 3.583A pdb=" N LEU E 180 " --> pdb=" O ASP E 176 " (cutoff:3.500A) Processing helix chain 'E' and resid 189 through 201 Processing helix chain 'E' and resid 16 through 21 removed outlier: 3.699A pdb=" N ARG E 21 " --> pdb=" O GLU E 16 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 16 through 21' Processing helix chain 'F' and resid 1 through 20 removed outlier: 3.791A pdb=" N ASP F 5 " --> pdb=" O ALA F 1 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N ASP F 9 " --> pdb=" O ASP F 5 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N VAL F 12 " --> pdb=" O LYS F 8 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N THR F 17 " --> pdb=" O LYS F 13 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N GLU F 18 " --> pdb=" O LYS F 14 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N PHE F 19 " --> pdb=" O LEU F 15 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ASN F 20 " --> pdb=" O MET F 16 " (cutoff:3.500A) Processing helix chain 'F' and resid 41 through 46 removed outlier: 3.754A pdb=" N ASP F 45 " --> pdb=" O GLU F 41 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LYS F 46 " --> pdb=" O ALA F 42 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 41 through 46' Processing helix chain 'F' and resid 47 through 60 Processing helix chain 'F' and resid 92 through 110 removed outlier: 4.077A pdb=" N TRP F 96 " --> pdb=" O GLY F 92 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N THR F 104 " --> pdb=" O GLU F 100 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ILE F 105 " --> pdb=" O ARG F 101 " (cutoff:3.500A) removed outlier: 5.342A 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: 4.355A pdb=" N ALA F 167 " --> pdb=" O GLU F 163 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N LEU F 168 " --> pdb=" O GLU F 164 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N PHE F 172 " --> pdb=" O LEU F 168 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ASP F 173 " --> pdb=" O LEU F 169 " (cutoff:3.500A) Processing helix chain 'F' and resid 133 through 138 removed outlier: 4.134A pdb=" N ILE F 136 " --> pdb=" O GLU F 133 " (cutoff:3.500A) Proline residue: F 138 - end of helix Processing helix chain 'G' and resid 1 through 6 removed outlier: 4.439A 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: 3.542A pdb=" N ILE G 140 " --> pdb=" O ASP G 136 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ARG G 151 " --> pdb=" O LEU G 147 " (cutoff:3.500A) Processing helix chain 'H' and resid 22 through 28 Processing helix chain 'H' and resid 29 through 34 removed outlier: 3.700A pdb=" N GLN H 33 " --> pdb=" O PHE H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 40 through 50 removed outlier: 6.007A pdb=" N ILE H 44 " --> pdb=" O THR H 40 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N GLU H 45 " --> pdb=" O LYS H 41 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N ALA H 49 " --> pdb=" O GLU H 45 " (cutoff:3.500A) Processing helix chain 'H' and resid 53 through 73 removed outlier: 5.512A pdb=" N LYS H 57 " --> pdb=" O GLU H 53 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N ASN H 73 " --> pdb=" O ALA H 69 " (cutoff:3.500A) Processing helix chain 'H' and resid 95 through 107 removed outlier: 3.903A pdb=" N ILE H 99 " --> pdb=" O GLY H 95 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 116 removed outlier: 4.153A pdb=" N VAL H 115 " --> pdb=" O ALA H 111 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N ARG H 116 " --> pdb=" O LYS H 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 111 through 116' Processing helix chain 'I' and resid 23 through 29 removed outlier: 4.956A pdb=" N LEU I 27 " --> pdb=" O VAL I 23 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLY I 28 " --> pdb=" O GLY I 24 " (cutoff:3.500A) Processing helix chain 'I' and resid 33 through 49 removed outlier: 4.235A pdb=" N PHE I 37 " --> pdb=" O ASN I 33 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N CYS I 38 " --> pdb=" O ILE I 34 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ALA I 40 " --> pdb=" O GLU I 36 " (cutoff:3.500A) removed outlier: 4.908A pdb=" N PHE I 41 " --> pdb=" O PHE I 37 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ASN I 42 " --> pdb=" O CYS I 38 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ALA I 43 " --> pdb=" O LYS I 39 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N LYS I 44 " --> pdb=" O ALA I 40 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N THR I 45 " --> pdb=" O PHE I 41 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ASP I 46 " --> pdb=" O ASN I 42 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N SER I 47 " --> pdb=" O ALA I 43 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N ILE I 48 " --> pdb=" O LYS I 44 " (cutoff:3.500A) Processing helix chain 'I' and resid 74 through 82 removed outlier: 4.882A pdb=" N LYS I 80 " --> pdb=" O ALA I 76 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N LYS I 81 " --> pdb=" O VAL I 77 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA I 82 " --> pdb=" O LEU I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 114 removed outlier: 3.673A pdb=" N LEU I 105 " --> pdb=" O SER I 101 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU I 107 " --> pdb=" O ALA I 103 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLN I 110 " --> pdb=" O GLN I 106 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N THR I 111 " --> pdb=" O GLU I 107 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LYS I 112 " --> pdb=" O ILE I 108 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ALA I 113 " --> pdb=" O ALA I 109 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N ALA I 114 " --> pdb=" O GLN I 110 " (cutoff:3.500A) Processing helix chain 'I' and resid 120 through 136 removed outlier: 3.531A pdb=" N MET I 124 " --> pdb=" O ASP I 120 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N MET I 135 " --> pdb=" O THR I 131 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N GLY I 136 " --> pdb=" O ALA I 132 " (cutoff:3.500A) Processing helix chain 'J' and resid 24 through 38 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: 4.481A pdb=" N ILE J 101 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 4.135A 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: 4.069A pdb=" N LYS J 121 " --> pdb=" O ALA J 117 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N LEU J 122 " --> pdb=" O MET J 118 " (cutoff:3.500A) Processing helix chain 'K' and resid 112 through 119 Processing helix chain 'K' and resid 104 through 109 removed outlier: 4.859A pdb=" N SER K 109 " --> pdb=" O GLU K 106 " (cutoff:3.500A) Processing helix chain 'L' and resid 37 through 42 removed outlier: 3.805A pdb=" N ARG L 41 " --> pdb=" O GLY L 37 " (cutoff:3.500A) removed outlier: 5.772A 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: 3.695A pdb=" N ALA L 72 " --> pdb=" O SER L 68 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ILE L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 5.845A pdb=" N ALA L 75 " --> pdb=" O ALA L 71 " (cutoff:3.500A) Processing helix chain 'L' and resid 78 through 83 removed outlier: 4.164A pdb=" N LEU L 82 " --> pdb=" O ARG L 78 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N ALA L 83 " --> pdb=" O LEU L 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 78 through 83' Processing helix chain 'L' and resid 93 through 99 removed outlier: 6.518A pdb=" N ALA L 97 " --> pdb=" O ASN L 93 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALA L 98 " --> pdb=" O THR L 94 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN L 99 " --> pdb=" O LEU L 95 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 93 through 99' Processing helix chain 'L' and resid 128 through 139 removed outlier: 6.453A pdb=" N ARG L 132 " --> pdb=" O THR L 128 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N ALA L 133 " --> pdb=" O LYS L 129 " (cutoff:3.500A) Processing helix chain 'M' and resid 42 through 58 removed outlier: 3.712A pdb=" N ARG M 55 " --> pdb=" O ARG M 51 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA M 56 " --> pdb=" O ALA M 52 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL M 57 " --> pdb=" O MET M 53 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N LYS M 58 " --> pdb=" O THR M 54 " (cutoff:3.500A) Processing helix chain 'M' and resid 109 through 125 removed outlier: 3.684A pdb=" N LEU M 119 " --> pdb=" O GLU M 115 " (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 56 removed outlier: 4.039A pdb=" N ARG N 46 " --> pdb=" O LYS N 42 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL N 47 " --> pdb=" O GLU N 43 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLU N 49 " --> pdb=" O ARG N 45 " (cutoff:3.500A) Proline residue: N 50 - end of helix Processing helix chain 'N' and resid 59 through 71 removed outlier: 3.937A pdb=" N ARG N 63 " --> pdb=" O SER N 59 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ARG N 64 " --> pdb=" O VAL N 60 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ARG N 69 " --> pdb=" O LEU N 65 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N THR N 70 " --> pdb=" O ALA N 66 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ARG N 71 " --> pdb=" O PHE N 67 " (cutoff:3.500A) Processing helix chain 'N' and resid 72 through 88 removed outlier: 3.647A pdb=" N VAL N 76 " --> pdb=" O ASP N 72 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N PHE N 80 " --> pdb=" O VAL N 76 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N ASN N 81 " --> pdb=" O ALA N 77 " (cutoff:3.500A) removed outlier: 5.714A pdb=" N LEU N 83 " --> pdb=" O LEU N 79 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N GLY N 84 " --> pdb=" O PHE N 80 " (cutoff:3.500A) Proline residue: N 85 - end of helix removed outlier: 3.502A pdb=" N ALA N 88 " --> pdb=" O GLY N 84 " (cutoff:3.500A) Processing helix chain 'O' and resid 2 through 22 removed outlier: 4.550A pdb=" N ARG O 13 " --> pdb=" O ARG O 9 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N ALA O 14 " --> pdb=" O ARG O 10 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N LEU O 21 " --> pdb=" O LYS O 17 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY O 22 " --> pdb=" O LEU O 18 " (cutoff:3.500A) Processing helix chain 'O' and resid 55 through 63 removed outlier: 4.895A pdb=" N GLN O 61 " --> pdb=" O ALA O 57 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU O 62 " --> pdb=" O ILE O 58 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N LYS O 63 " --> pdb=" O ALA O 59 " (cutoff:3.500A) Processing helix chain 'O' and resid 67 through 86 removed outlier: 3.567A pdb=" N LEU O 83 " --> pdb=" O ALA O 79 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 114 removed outlier: 3.524A pdb=" N ALA O 113 " --> pdb=" O ALA O 109 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLY O 114 " --> pdb=" O ALA O 110 " (cutoff:3.500A) Processing helix chain 'P' and resid 1 through 12 removed outlier: 3.546A pdb=" N GLU P 10 " --> pdb=" O GLN P 6 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N GLN P 11 " --> pdb=" O LEU P 7 " (cutoff:3.500A) Processing helix chain 'P' and resid 96 through 103 removed outlier: 4.626A pdb=" N ARG P 100 " --> pdb=" O LEU P 96 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N GLU P 101 " --> pdb=" O TYR P 97 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ARG P 102 " --> pdb=" O TYR P 98 " (cutoff:3.500A) removed outlier: 5.023A 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 removed outlier: 3.916A pdb=" N ALA Q 9 " --> pdb=" O ARG Q 5 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLN Q 19 " --> pdb=" O LYS Q 15 " (cutoff:3.500A) Processing helix chain 'Q' and resid 25 through 30 removed outlier: 4.536A pdb=" N ARG Q 29 " --> pdb=" O GLY Q 25 " (cutoff:3.500A) Processing helix chain 'Q' and resid 38 through 71 removed outlier: 4.297A pdb=" N ARG Q 50 " --> pdb=" O TYR Q 46 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LYS Q 53 " --> pdb=" O ARG Q 49 " (cutoff:3.500A) Processing helix chain 'Q' and resid 74 through 86 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: 3.548A pdb=" N VAL S 17 " --> pdb=" O SER S 13 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LEU S 23 " --> pdb=" O LEU S 19 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ILE S 24 " --> pdb=" O VAL S 20 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N ARG S 25 " --> pdb=" O ALA S 21 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 39 removed outlier: 3.939A pdb=" N TYR S 38 " --> pdb=" O ASP S 34 " (cutoff:3.500A) Processing helix chain 'S' and resid 41 through 61 removed outlier: 3.832A pdb=" N VAL S 50 " --> pdb=" O LEU S 46 " (cutoff:3.500A) Processing helix chain 'S' and resid 65 through 70 removed outlier: 4.382A pdb=" N LEU S 69 " --> pdb=" O ASP S 65 " (cutoff:3.500A) removed outlier: 5.760A pdb=" N LYS S 70 " --> pdb=" O ILE S 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 65 through 70' Processing helix chain 'T' and resid 2 through 11 removed outlier: 3.913A pdb=" N LYS T 9 " --> pdb=" O GLU T 5 " (cutoff:3.500A) removed outlier: 4.508A 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 Processing helix chain 'U' and resid 65 through 70 removed outlier: 4.089A pdb=" N VAL U 69 " --> pdb=" O GLN U 65 " (cutoff:3.500A) removed outlier: 5.171A 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: 3.824A pdb=" N ALA V 23 " --> pdb=" O ARG V 19 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ASN V 24 " --> pdb=" O LEU V 20 " (cutoff:3.500A) Processing helix chain 'V' and resid 43 through 52 removed outlier: 4.251A pdb=" N VAL V 47 " --> pdb=" O ASP V 43 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N ALA V 52 " --> pdb=" O MET V 48 " (cutoff:3.500A) Processing helix chain 'V' and resid 53 through 59 removed outlier: 4.309A pdb=" N TYR V 57 " --> pdb=" O LYS V 53 " (cutoff:3.500A) Processing helix chain 'X' and resid 51 through 62 removed outlier: 4.750A pdb=" N GLY X 62 " --> pdb=" O ILE X 58 " (cutoff:3.500A) Processing helix chain 'X' and resid 63 through 74 Processing helix chain 'Y' and resid 1 through 7 removed outlier: 4.524A pdb=" N LEU Y 6 " --> pdb=" O LYS Y 2 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N ARG Y 7 " --> pdb=" O ALA Y 3 " (cutoff:3.500A) Processing helix chain 'Y' and resid 9 through 23 Processing helix chain 'Y' and resid 25 through 35 Processing helix chain 'Y' and resid 40 through 62 removed outlier: 4.086A pdb=" N LYS Y 44 " --> pdb=" O SER Y 40 " (cutoff:3.500A) removed outlier: 4.956A 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 removed outlier: 3.540A pdb=" N VAL Z 50 " --> pdb=" O MET Z 46 " (cutoff:3.500A) Processing helix chain '0' and resid 8 through 20 removed outlier: 4.854A pdb=" N HIS 0 18 " --> pdb=" O MET 0 14 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N ASP 0 19 " --> pdb=" O ARG 0 15 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ALA 0 20 " --> pdb=" O ARG 0 16 " (cutoff:3.500A) Processing helix chain '2' and resid 8 through 16 Processing helix chain '2' and resid 17 through 25 removed outlier: 3.604A pdb=" N ARG 2 21 " --> pdb=" O GLY 2 17 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N THR 2 24 " --> pdb=" O ALA 2 20 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N LYS 2 25 " --> pdb=" O ARG 2 21 " (cutoff:3.500A) Processing helix chain '2' and resid 26 through 38 Processing helix chain '3' and resid 6 through 13 removed outlier: 3.768A pdb=" N LYS 3 11 " --> pdb=" O ARG 3 7 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ARG 3 12 " --> pdb=" O GLY 3 8 " (cutoff:3.500A) Processing helix chain '3' and resid 36 through 45 removed outlier: 3.894A pdb=" N ARG 3 44 " --> pdb=" O LYS 3 40 " (cutoff:3.500A) Proline residue: 3 45 - end of helix Processing helix chain '3' and resid 50 through 62 removed outlier: 4.616A pdb=" N GLY 3 55 " --> pdb=" O LYS 3 51 " (cutoff:3.500A) removed outlier: 5.162A pdb=" N LEU 3 56 " --> pdb=" O GLY 3 52 " (cutoff:3.500A) Proline residue: 3 62 - end of helix Processing helix chain '5' and resid 3 through 21 removed outlier: 3.648A pdb=" N ASP 5 7 " --> pdb=" O LEU 5 3 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N LYS 5 20 " --> pdb=" O SER 5 16 " (cutoff:3.500A) Processing helix chain '5' and resid 33 through 48 removed outlier: 4.594A pdb=" N ARG 5 42 " --> pdb=" O MET 5 38 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA 5 48 " --> pdb=" O ALA 5 44 " (cutoff:3.500A) Processing helix chain '5' and resid 62 through 68 removed outlier: 4.093A pdb=" N GLY 5 66 " --> pdb=" O ARG 5 62 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR 5 67 " --> pdb=" O ALA 5 63 " (cutoff:3.500A) Proline residue: 5 68 - end of helix No H-bonds generated for 'chain '5' and resid 62 through 68' Processing helix chain '5' and resid 71 through 76 removed outlier: 4.456A pdb=" N ALA 5 75 " --> pdb=" O CYS 5 71 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N PHE 5 76 " --> pdb=" O LEU 5 72 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 71 through 76' Processing helix chain '5' and resid 94 through 106 removed outlier: 3.919A pdb=" N GLU 5 98 " --> pdb=" O ARG 5 94 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N PHE 5 99 " --> pdb=" O LEU 5 95 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N ALA 5 100 " --> pdb=" O PHE 5 96 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N ALA 5 104 " --> pdb=" O ALA 5 100 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N LYS 5 105 " --> pdb=" O LYS 5 101 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N PHE 5 106 " --> pdb=" O ALA 5 102 " (cutoff:3.500A) Processing helix chain '5' and resid 109 through 114 removed outlier: 6.566A pdb=" N ALA 5 112 " --> pdb=" O LYS 5 109 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU 5 114 " --> pdb=" O ALA 5 111 " (cutoff:3.500A) Processing helix chain 'b' and resid 42 through 63 removed outlier: 3.713A pdb=" N VAL b 46 " --> pdb=" O LEU b 42 " (cutoff:3.500A) Proline residue: b 47 - end of helix Processing helix chain 'b' and resid 75 through 86 removed outlier: 4.499A pdb=" N SER b 85 " --> pdb=" O ASP b 81 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N CYS b 86 " --> pdb=" O ALA b 82 " (cutoff:3.500A) Processing helix chain 'b' and resid 102 through 123 removed outlier: 3.882A pdb=" N VAL b 106 " --> pdb=" O ASN b 102 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLN b 108 " --> pdb=" O LYS b 104 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN b 121 " --> pdb=" O GLU b 117 " (cutoff:3.500A) removed outlier: 3.911A 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: 4.127A pdb=" N ILE b 172 " --> pdb=" O GLU b 168 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N ASN b 177 " --> pdb=" O LYS b 173 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N LEU b 178 " --> pdb=" O GLU b 174 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N GLY b 179 " --> pdb=" O ALA b 175 " (cutoff:3.500A) Processing helix chain 'b' and resid 205 through 225 removed outlier: 3.822A pdb=" N VAL b 209 " --> pdb=" O ALA b 205 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLY b 223 " --> pdb=" O THR b 219 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N ARG b 224 " --> pdb=" O VAL b 220 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N SER b 225 " --> pdb=" O ARG b 221 " (cutoff:3.500A) Processing helix chain 'c' and resid 5 through 11 removed outlier: 3.774A pdb=" N ARG c 10 " --> pdb=" O PRO c 6 " (cutoff:3.500A) Processing helix chain 'c' and resid 24 through 47 removed outlier: 5.335A pdb=" N ALA c 29 " --> pdb=" O THR c 25 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N ASP c 30 " --> pdb=" O LYS c 26 " (cutoff:3.500A) Processing helix chain 'c' and resid 71 through 77 removed outlier: 3.707A pdb=" N VAL c 75 " --> pdb=" O ARG c 71 " (cutoff:3.500A) Processing helix chain 'c' and resid 80 through 94 removed outlier: 3.716A pdb=" N GLU c 84 " --> pdb=" O GLY c 80 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N ILE c 93 " --> pdb=" O VAL c 89 " (cutoff:3.500A) Processing helix chain 'c' and resid 111 through 126 removed outlier: 3.850A pdb=" N ARG c 126 " --> pdb=" O GLN c 122 " (cutoff:3.500A) Processing helix chain 'c' and resid 128 through 144 Processing helix chain 'd' and resid 6 through 15 removed outlier: 3.651A pdb=" N LEU d 10 " --> pdb=" O PRO d 6 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N SER d 11 " --> pdb=" O LYS d 7 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 65 Processing helix chain 'd' and resid 67 through 82 removed outlier: 3.820A pdb=" N ARG d 80 " --> pdb=" O LYS d 76 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU d 81 " --> pdb=" O GLU d 77 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N LYS d 82 " --> pdb=" O ALA d 78 " (cutoff:3.500A) Processing helix chain 'd' and resid 84 through 96 removed outlier: 3.660A pdb=" N LEU d 90 " --> pdb=" O GLY d 86 " (cutoff:3.500A) removed outlier: 3.708A 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: 4.402A pdb=" N LYS d 120 " --> pdb=" O LEU d 116 " (cutoff:3.500A) Processing helix chain 'd' and resid 151 through 165 removed outlier: 6.387A pdb=" N LYS d 155 " --> pdb=" O GLN d 151 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ALA d 157 " --> pdb=" O ARG d 153 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU d 159 " --> pdb=" O LYS d 155 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LEU d 160 " --> pdb=" O ALA d 156 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA d 161 " --> pdb=" O ALA d 157 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLN d 163 " --> pdb=" O GLU d 159 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N GLU d 165 " --> pdb=" O ALA d 161 " (cutoff:3.500A) Processing helix chain 'd' and resid 195 through 205 removed outlier: 4.284A pdb=" N ILE d 199 " --> pdb=" O ASN d 195 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS d 205 " --> pdb=" O GLU d 201 " (cutoff:3.500A) Processing helix chain 'e' and resid 54 through 70 removed outlier: 4.064A pdb=" N GLU e 64 " --> pdb=" O GLN e 60 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LYS e 65 " --> pdb=" O LYS e 61 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N MET e 70 " --> pdb=" O ALA e 66 " (cutoff:3.500A) Processing helix chain 'e' and resid 108 through 118 removed outlier: 6.244A pdb=" N ALA e 112 " --> pdb=" O GLY e 108 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N VAL e 113 " --> pdb=" O ALA e 109 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N VAL e 116 " --> pdb=" O ALA e 112 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ALA e 117 " --> pdb=" O VAL e 113 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY e 118 " --> pdb=" O LEU e 114 " (cutoff:3.500A) Processing helix chain 'e' and resid 131 through 147 removed outlier: 5.498A pdb=" N ASN e 147 " --> pdb=" O LEU e 143 " (cutoff:3.500A) Processing helix chain 'e' and resid 148 through 156 removed outlier: 4.235A pdb=" N ALA e 154 " --> pdb=" O GLU e 150 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N LYS e 155 " --> pdb=" O MET e 151 " (cutoff:3.500A) Processing helix chain 'e' and resid 159 through 165 Processing helix chain 'f' and resid 12 through 33 removed outlier: 4.205A pdb=" N GLN f 17 " --> pdb=" O ASP f 13 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VAL f 18 " --> pdb=" O GLN f 14 " (cutoff:3.500A) Proline residue: f 19 - end of helix Processing helix chain 'f' and resid 67 through 81 removed outlier: 4.095A pdb=" N ASN f 81 " --> pdb=" O THR f 77 " (cutoff:3.500A) Processing helix chain 'g' and resid 19 through 30 removed outlier: 3.512A pdb=" N ALA g 23 " --> pdb=" O SER g 19 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU g 29 " --> pdb=" O PHE g 25 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N MET g 30 " --> pdb=" O VAL g 26 " (cutoff:3.500A) Processing helix chain 'g' and resid 34 through 54 removed outlier: 3.870A pdb=" N ALA g 38 " --> pdb=" O LYS g 34 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG g 52 " --> pdb=" O THR g 48 " (cutoff:3.500A) Processing helix chain 'g' and resid 56 through 69 removed outlier: 3.831A pdb=" N PHE g 61 " --> pdb=" O GLU g 57 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N LEU g 65 " --> pdb=" O PHE g 61 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N GLU g 66 " --> pdb=" O GLU g 62 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N ASN g 67 " --> pdb=" O VAL g 63 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N VAL g 68 " --> pdb=" O ALA g 64 " (cutoff:3.500A) Processing helix chain 'g' and resid 91 through 111 removed outlier: 3.684A pdb=" N ALA g 97 " --> pdb=" O VAL g 93 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS g 109 " --> pdb=" O GLU g 105 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N ARG g 110 " --> pdb=" O ALA g 106 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N GLY g 111 " --> pdb=" O ALA g 107 " (cutoff:3.500A) Processing helix chain 'g' and resid 114 through 129 removed outlier: 3.862A pdb=" N GLU g 128 " --> pdb=" O SER g 124 " (cutoff:3.500A) Processing helix chain 'g' and resid 131 through 147 removed outlier: 3.814A pdb=" N LYS g 135 " --> pdb=" O GLY g 131 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N GLU g 145 " --> pdb=" O HIS g 141 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N ALA g 146 " --> pdb=" O ARG g 142 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ASN g 147 " --> pdb=" O MET g 143 " (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 removed outlier: 3.752A pdb=" N GLN h 117 " --> pdb=" O ARG h 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 38 removed outlier: 3.757A 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: 5.573A pdb=" N LEU i 53 " --> pdb=" O GLN i 49 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N VAL i 54 " --> pdb=" O PRO i 50 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ASP i 55 " --> pdb=" O LEU i 51 " (cutoff:3.500A) Processing helix chain 'i' and resid 70 through 87 removed outlier: 5.851A pdb=" N MET i 87 " --> pdb=" O THR i 83 " (cutoff:3.500A) Processing helix chain 'i' and resid 92 through 101 removed outlier: 4.816A pdb=" N GLU i 96 " --> pdb=" O SER i 92 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS i 99 " --> pdb=" O SER i 95 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N ALA i 100 " --> pdb=" O GLU i 96 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N GLY i 101 " --> pdb=" O LEU i 97 " (cutoff:3.500A) Processing helix chain 'j' and resid 14 through 31 removed outlier: 5.279A pdb=" N GLN j 20 " --> pdb=" O ARG j 16 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ALA j 29 " --> pdb=" O ILE j 25 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ARG j 31 " --> pdb=" O GLU j 27 " (cutoff:3.500A) Processing helix chain 'j' and resid 80 through 90 removed outlier: 3.804A pdb=" N ASP j 85 " --> pdb=" O GLU j 81 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ALA j 86 " --> pdb=" O LYS j 82 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N MET j 88 " --> pdb=" O VAL j 84 " (cutoff:3.500A) removed outlier: 5.594A pdb=" N ARG j 89 " --> pdb=" O ASP j 85 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N LEU j 90 " --> pdb=" O ALA j 86 " (cutoff:3.500A) Processing helix chain 'k' and resid 45 through 50 removed outlier: 4.275A pdb=" N GLY k 50 " --> pdb=" O ALA k 46 " (cutoff:3.500A) Processing helix chain 'k' and resid 53 through 58 removed outlier: 4.456A pdb=" N SER k 57 " --> pdb=" O GLY k 53 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N THR k 58 " --> pdb=" O SER k 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 53 through 58' Processing helix chain 'k' and resid 59 through 72 removed outlier: 3.585A pdb=" N ASP k 71 " --> pdb=" O GLU k 67 " (cutoff:3.500A) removed outlier: 5.644A pdb=" N ALA k 72 " --> pdb=" O ARG k 68 " (cutoff:3.500A) Processing helix chain 'k' and resid 91 through 103 removed outlier: 5.614A pdb=" N THR k 95 " --> pdb=" O GLY k 91 " (cutoff:3.500A) removed outlier: 5.689A pdb=" N ILE k 96 " --> pdb=" O ARG k 92 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ARG k 97 " --> pdb=" O GLU k 93 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ALA k 98 " --> pdb=" O SER k 94 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA k 102 " --> pdb=" O ALA k 98 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N GLY k 103 " --> pdb=" O LEU k 99 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 10 removed outlier: 3.663A pdb=" N LEU l 6 " --> pdb=" O THR l 2 " (cutoff:3.500A) Proline residue: l 10 - end of helix Processing helix chain 'l' and resid 112 through 117 removed outlier: 4.926A pdb=" N TYR l 116 " --> pdb=" O ALA l 112 " (cutoff:3.500A) removed outlier: 4.146A 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: 3.658A pdb=" N SER m 20 " --> pdb=" O ILE m 16 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ILE m 21 " --> pdb=" O ALA m 17 " (cutoff:3.500A) Processing helix chain 'm' and resid 25 through 37 removed outlier: 4.017A pdb=" N SER m 29 " --> pdb=" O GLY m 25 " (cutoff:3.500A) Processing helix chain 'm' and resid 43 through 48 removed outlier: 5.111A pdb=" N SER m 48 " --> pdb=" O ILE m 44 " (cutoff:3.500A) Processing helix chain 'm' and resid 49 through 63 removed outlier: 4.516A pdb=" N THR m 54 " --> pdb=" O GLY m 50 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ALA m 60 " --> pdb=" O ARG m 56 " (cutoff:3.500A) removed outlier: 5.148A pdb=" N LYS m 61 " --> pdb=" O ASP m 57 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N PHE m 62 " --> pdb=" O GLU m 58 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N VAL m 63 " --> pdb=" O VAL m 59 " (cutoff:3.500A) Processing helix chain 'm' and resid 64 through 83 Processing helix chain 'm' and resid 84 through 93 Processing helix chain 'm' and resid 105 through 110 removed outlier: 3.777A pdb=" N LYS m 109 " --> pdb=" O ALA m 105 " (cutoff:3.500A) Processing helix chain 'n' and resid 2 through 20 Processing helix chain 'n' and resid 38 through 51 removed outlier: 3.788A pdb=" N TRP n 42 " --> pdb=" O ASP n 38 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLN n 49 " --> pdb=" O VAL n 45 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N THR n 50 " --> pdb=" O LEU n 46 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LEU n 51 " --> pdb=" O LYS n 47 " (cutoff:3.500A) Processing helix chain 'n' and resid 56 through 61 removed outlier: 4.120A pdb=" N GLN n 60 " --> pdb=" O SER n 56 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N ARG n 61 " --> pdb=" O PRO n 57 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 56 through 61' Processing helix chain 'n' and resid 80 through 91 Processing helix chain 'o' and resid 3 through 15 Processing helix chain 'o' and resid 23 through 46 removed outlier: 4.537A pdb=" N GLY o 40 " --> pdb=" O ASN o 36 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N HIS o 41 " --> pdb=" O HIS o 37 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N GLU o 44 " --> pdb=" O GLY o 40 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N HIS o 45 " --> pdb=" O HIS o 41 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N LYS o 46 " --> pdb=" O PHE o 42 " (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 removed outlier: 3.742A pdb=" N ILE p 57 " --> pdb=" O ASP p 53 " (cutoff:3.500A) Processing helix chain 'p' and resid 68 through 79 removed outlier: 3.796A pdb=" N ASN p 79 " --> pdb=" O ILE p 75 " (cutoff:3.500A) Processing helix chain 'r' and resid 11 through 16 removed outlier: 4.801A pdb=" N GLU r 15 " --> pdb=" O ARG r 11 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLY r 16 " --> pdb=" O PHE r 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 11 through 16' Processing helix chain 'r' and resid 24 through 33 removed outlier: 4.171A pdb=" N ASN r 30 " --> pdb=" O ALA r 26 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYR r 31 " --> pdb=" O THR r 27 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N ILE r 32 " --> pdb=" O LEU r 28 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N THR r 33 " --> pdb=" O LYS r 29 " (cutoff:3.500A) Processing helix chain 'r' and resid 40 through 45 removed outlier: 3.962A pdb=" N THR r 44 " --> pdb=" O PRO r 40 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLY r 45 " --> pdb=" O SER r 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 40 through 45' Processing helix chain 'r' and resid 47 through 65 removed outlier: 3.734A pdb=" N LEU r 64 " --> pdb=" O ARG r 60 " (cutoff:3.500A) Processing helix chain 's' and resid 11 through 25 Processing helix chain 's' and resid 69 through 75 removed outlier: 4.544A pdb=" N PHE s 73 " --> pdb=" O LYS s 69 " (cutoff:3.500A) removed outlier: 3.845A 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 7 through 41 removed outlier: 3.751A pdb=" N ILE t 11 " --> pdb=" O LYS t 7 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LYS t 18 " --> pdb=" O GLU t 14 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N HIS t 19 " --> pdb=" O LYS t 15 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N ALA t 21 " --> pdb=" O ARG t 17 " (cutoff:3.500A) Processing helix chain 't' and resid 42 through 64 Proline residue: t 55 - end of helix removed outlier: 4.078A pdb=" N GLY t 64 " --> pdb=" O GLN t 60 " (cutoff:3.500A) Processing helix chain 't' and resid 67 through 86 removed outlier: 6.397A pdb=" N ALA t 71 " --> pdb=" O HIS t 67 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ALA t 72 " --> pdb=" O LYS t 68 " (cutoff:3.500A) Processing helix chain 'u' and resid 16 through 23 removed outlier: 4.146A pdb=" N ARG u 20 " --> pdb=" O ARG u 16 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N SER u 21 " --> pdb=" O ARG u 17 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N CYS u 22 " --> pdb=" O PHE u 18 " (cutoff:3.500A) Processing helix chain 'u' and resid 26 through 34 removed outlier: 5.272A pdb=" N GLU u 30 " --> pdb=" O GLY u 26 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N VAL u 31 " --> pdb=" O VAL u 27 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N ARG u 33 " --> pdb=" O ALA u 29 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N ARG u 34 " --> pdb=" O GLU u 30 " (cutoff:3.500A) Processing helix chain 'u' and resid 38 through 61 removed outlier: 3.637A pdb=" N THR u 42 " --> pdb=" O GLU u 38 " (cutoff:3.500A) Processing helix chain 'v' and resid 104 through 110 removed outlier: 3.510A pdb=" N GLU v 108 " --> pdb=" O ASP v 104 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N ARG v 109 " --> pdb=" O PRO v 105 " (cutoff:3.500A) removed outlier: 5.461A pdb=" N ASN v 110 " --> pdb=" O ASP v 106 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 104 through 110' Processing helix chain 'v' and resid 121 through 143 removed outlier: 3.884A pdb=" N LEU v 126 " --> pdb=" O ASP v 122 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA v 141 " --> pdb=" O ARG v 137 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ARG v 142 " --> pdb=" O TYR v 138 " (cutoff:3.500A) Processing helix chain 'v' and resid 170 through 176 removed outlier: 3.969A pdb=" N ARG v 174 " --> pdb=" O GLY v 170 " (cutoff:3.500A) Processing helix chain 'v' and resid 218 through 223 removed outlier: 5.425A pdb=" N ARG v 223 " --> pdb=" O PRO v 219 " (cutoff:3.500A) Processing helix chain 'v' and resid 234 through 240 removed outlier: 3.808A pdb=" N ASN v 238 " --> pdb=" O ALA v 234 " (cutoff:3.500A) Processing helix chain 'v' and resid 262 through 299 removed outlier: 3.814A pdb=" N LYS v 269 " --> pdb=" O LYS v 265 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N THR v 293 " --> pdb=" O ALA v 289 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASN v 296 " --> pdb=" O SER v 292 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N GLY v 299 " --> pdb=" O ARG v 295 " (cutoff:3.500A) Processing helix chain 'v' and resid 328 through 335 removed outlier: 6.284A pdb=" N VAL v 332 " --> pdb=" O ARG v 328 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N MET v 333 " --> pdb=" O LEU v 329 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N GLU v 334 " --> pdb=" O ASP v 330 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N GLY v 335 " --> pdb=" O GLU v 331 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 328 through 335' Processing helix chain 'v' and resid 337 through 351 Proline residue: v 343 - end of helix removed outlier: 3.800A pdb=" N ALA v 350 " --> pdb=" O GLN v 346 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ASP v 351 " --> pdb=" O GLU v 347 " (cutoff:3.500A) Processing helix chain 'w' and resid 4 through 14 removed outlier: 3.745A pdb=" N LYS w 12 " --> pdb=" O GLN w 8 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ARG w 13 " --> pdb=" O GLU w 9 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ARG w 14 " --> pdb=" O VAL w 10 " (cutoff:3.500A) Processing helix chain 'w' and resid 25 through 46 removed outlier: 3.694A pdb=" N LEU w 35 " --> pdb=" O GLU w 31 " (cutoff:3.500A) Processing helix chain 'w' and resid 58 through 63 Processing helix chain 'w' and resid 96 through 107 removed outlier: 3.858A pdb=" N TYR w 100 " --> pdb=" O SER w 96 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ARG w 101 " --> pdb=" O GLU w 97 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N THR w 104 " --> pdb=" O TYR w 100 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ALA w 105 " --> pdb=" O ARG w 101 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VAL w 106 " --> pdb=" O THR w 102 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N ASP w 107 " --> pdb=" O LEU w 103 " (cutoff:3.500A) Processing helix chain 'w' and resid 120 through 134 removed outlier: 4.206A pdb=" N LEU w 132 " --> pdb=" O GLU w 128 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N ARG w 133 " --> pdb=" O VAL w 129 " (cutoff:3.500A) Processing helix chain 'w' and resid 150 through 162 Processing helix chain 'w' and resid 212 through 220 Processing helix chain 'w' and resid 221 through 238 Processing helix chain 'w' and resid 242 through 249 removed outlier: 4.306A pdb=" N PHE w 246 " --> pdb=" O ASP w 242 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LEU w 247 " --> pdb=" O LYS w 243 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ALA w 248 " --> pdb=" O GLU w 244 " (cutoff:3.500A) Processing helix chain 'w' and resid 262 through 275 removed outlier: 5.345A pdb=" N ASP w 266 " --> pdb=" O ASN w 262 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N HIS w 267 " --> pdb=" O PHE w 263 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N MET w 268 " --> pdb=" O GLY w 264 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N LEU w 269 " --> pdb=" O VAL w 265 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N ASP w 270 " --> pdb=" O ASP w 266 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLY w 271 " --> pdb=" O HIS w 267 " (cutoff:3.500A) Processing helix chain 'w' and resid 409 through 421 removed outlier: 3.514A pdb=" N LEU w 416 " --> pdb=" O LEU w 412 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N VAL w 417 " --> pdb=" O LEU w 413 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLU w 421 " --> pdb=" O VAL w 417 " (cutoff:3.500A) Processing helix chain 'w' and resid 445 through 454 removed outlier: 4.352A pdb=" N LEU w 453 " --> pdb=" O VAL w 449 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N LYS w 454 " --> pdb=" O VAL w 450 " (cutoff:3.500A) Processing helix chain 'w' and resid 479 through 490 removed outlier: 6.875A pdb=" N GLU w 483 " --> pdb=" O ALA w 479 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N GLU w 484 " --> pdb=" O LYS w 480 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N PHE w 485 " --> pdb=" O LYS w 481 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ASN w 489 " --> pdb=" O PHE w 485 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLU w 490 " --> pdb=" O LYS w 486 " (cutoff:3.500A) Processing helix chain 'w' and resid 507 through 518 removed outlier: 3.666A pdb=" N LEU w 511 " --> pdb=" O SER w 507 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N TYR w 518 " --> pdb=" O ALA w 514 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'C' and resid 79 through 82 removed outlier: 6.849A pdb=" N LEU C 92 " --> pdb=" O GLU C 78 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N ILE C 73 " --> pdb=" O SER C 117 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N SER C 117 " --> pdb=" O ILE C 73 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N ASP C 113 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N ASN C 127 " --> pdb=" O LEU C 191 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'C' and resid 161 through 164 removed outlier: 3.536A pdb=" N GLN C 162 " --> pdb=" O ARG C 174 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N THR C 172 " --> pdb=" O VAL C 164 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU C 175 " --> pdb=" O GLU C 179 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N GLU C 179 " --> pdb=" O LEU C 175 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'C' and resid 89 through 95 removed outlier: 5.550A pdb=" N ASN C 89 " --> pdb=" O ALA C 105 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N GLU C 99 " --> pdb=" O TYR C 95 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'D' and resid 3 through 9 removed outlier: 4.350A pdb=" N SER D 199 " --> pdb=" O LYS D 8 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'D' and resid 11 through 16 removed outlier: 4.602A pdb=" N VAL D 20 " --> pdb=" O THR D 16 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ARG D 179 " --> pdb=" O LEU D 188 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'D' and resid 36 through 40 removed outlier: 6.659A pdb=" N GLN D 36 " --> pdb=" O ILE D 48 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N ILE D 48 " --> pdb=" O GLN D 36 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N LYS D 38 " --> pdb=" O ARG D 46 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ARG D 46 " --> pdb=" O LYS D 38 " (cutoff:3.500A) removed outlier: 5.689A pdb=" N LEU D 40 " --> pdb=" O GLY D 44 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N ARG D 46 " --> pdb=" O LEU D 84 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'E' and resid 117 through 120 removed outlier: 5.658A pdb=" N ARG E 117 " --> pdb=" O ASP E 184 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N VAL E 187 " --> pdb=" O LEU E 147 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE E 149 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASP E 168 " --> pdb=" O VAL E 146 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'F' and resid 64 through 68 removed outlier: 3.511A pdb=" N LEU F 90 " --> pdb=" O ILE F 33 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE F 33 " --> pdb=" O LEU F 90 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LYS F 32 " --> pdb=" O THR F 156 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ASN F 36 " --> pdb=" O ASP F 152 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASP F 152 " --> pdb=" O ASN F 36 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N GLY F 38 " --> pdb=" O GLY F 150 " (cutoff:3.500A) removed outlier: 8.313A pdb=" N GLY F 150 " --> pdb=" O GLY F 38 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N LEU F 151 " --> pdb=" O VAL F 131 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'G' and resid 15 through 18 Processing sheet with id= 10, first strand: chain 'G' and resid 40 through 44 Processing sheet with id= 11, first strand: chain 'G' and resid 93 through 97 removed outlier: 3.708A pdb=" N ALA G 96 " --> pdb=" O ASN G 103 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'G' and resid 120 through 124 removed outlier: 5.609A pdb=" N THR G 128 " --> pdb=" O LEU G 88 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'H' and resid 2 through 5 removed outlier: 5.193A pdb=" N GLN H 2 " --> pdb=" O ALA H 39 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ALA H 39 " --> pdb=" O GLN H 2 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'H' and resid 76 through 81 removed outlier: 7.079A pdb=" N GLU H 76 " --> pdb=" O LYS H 141 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'J' and resid 14 through 19 removed outlier: 3.791A pdb=" N LEU J 57 " --> pdb=" O VAL J 18 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'K' and resid 18 through 21 removed outlier: 3.612A pdb=" N THR K 6 " --> pdb=" O CYS K 21 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N ASN K 82 " --> pdb=" O MET K 7 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N GLY K 81 " --> pdb=" O LYS K 66 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N LYS K 66 " --> pdb=" O GLY K 81 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'K' and resid 68 through 71 removed outlier: 3.937A pdb=" N SER K 75 " --> pdb=" O ARG K 71 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'L' and resid 88 through 91 Processing sheet with id= 19, first strand: chain 'M' and resid 62 through 65 removed outlier: 3.960A pdb=" N TYR M 103 " --> pdb=" O LEU M 33 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N MET M 105 " --> pdb=" O PHE M 31 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N PHE M 31 " --> pdb=" O MET M 105 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N LEU M 33 " --> pdb=" O LEU M 102 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'M' and resid 30 through 36 removed outlier: 6.947A pdb=" N SER M 30 " --> pdb=" O LYS M 133 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS M 34 " --> pdb=" O THR M 129 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N LYS M 127 " --> pdb=" O VAL M 36 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'N' and resid 33 through 37 removed outlier: 4.667A pdb=" N MET N 110 " --> pdb=" O CYS N 100 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'O' and resid 49 through 52 removed outlier: 3.528A pdb=" N VAL O 49 " --> pdb=" O VAL O 39 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG O 25 " --> pdb=" O ILE O 40 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N VAL O 28 " --> pdb=" O ASP O 93 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'P' and resid 37 through 44 removed outlier: 6.453A pdb=" N THR P 24 " --> pdb=" O LYS P 86 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'P' and resid 56 through 63 removed outlier: 7.967A pdb=" N SER P 56 " --> pdb=" O THR P 75 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ARG P 71 " --> pdb=" O VAL P 60 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'R' and resid 11 through 15 removed outlier: 3.949A pdb=" N TYR R 2 " --> pdb=" O ALA R 42 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'R' and resid 19 through 24 removed outlier: 4.196A pdb=" N LYS R 24 " --> pdb=" O TRP R 92 " (cutoff:3.500A) removed outlier: 8.334A pdb=" N TRP R 92 " --> pdb=" O LYS R 24 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N ASP R 95 " --> pdb=" O VAL R 64 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N LYS R 60 " --> pdb=" O THR R 99 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'R' and resid 57 through 60 No H-bonds generated for sheet with id= 27 Processing sheet with id= 28, first strand: chain 'R' and resid 68 through 78 No H-bonds generated for sheet with id= 28 Processing sheet with id= 29, first strand: chain 'S' and resid 4 through 8 removed outlier: 5.091A pdb=" N THR S 100 " --> pdb=" O GLY S 79 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'T' and resid 12 through 15 removed outlier: 3.586A pdb=" N ALA T 13 " --> pdb=" O LYS T 33 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N VAL T 31 " --> pdb=" O HIS T 15 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N LYS T 81 " --> pdb=" O VAL T 34 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TRP T 80 " --> pdb=" O VAL T 63 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'U' and resid 39 through 44 No H-bonds generated for sheet with id= 31 Processing sheet with id= 32, first strand: chain 'U' and resid 81 through 86 removed outlier: 5.773A pdb=" N ARG U 81 " --> pdb=" O LYS U 96 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'V' and resid 69 through 72 removed outlier: 3.652A pdb=" N ARG V 9 " --> pdb=" O ALA V 39 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA V 39 " --> pdb=" O ARG V 9 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ILE V 89 " --> pdb=" O PRO V 27 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'W' and resid 41 through 44 removed outlier: 6.785A pdb=" N ILE W 78 " --> pdb=" O GLY W 44 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'W' and resid 46 through 50 removed outlier: 7.114A pdb=" N ASN W 46 " --> pdb=" O LYS W 58 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N THR W 54 " --> pdb=" O GLY W 50 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'X' and resid 11 through 18 removed outlier: 4.171A pdb=" N THR X 24 " --> pdb=" O ASN X 16 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N SER X 18 " --> pdb=" O ASN X 22 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N ASN X 22 " --> pdb=" O SER X 18 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'X' and resid 33 through 39 Processing sheet with id= 38, first strand: chain 'Z' and resid 33 through 39 removed outlier: 4.365A pdb=" N HIS Z 33 " --> pdb=" O GLN Z 8 " (cutoff:3.500A) removed outlier: 5.424A pdb=" N LYS Z 2 " --> pdb=" O ASP Z 39 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N LYS Z 5 " --> pdb=" O GLU Z 57 " (cutoff:3.500A) removed outlier: 7.752A pdb=" N MET Z 53 " --> pdb=" O THR Z 9 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain '1' and resid 7 through 11 Processing sheet with id= 40, first strand: chain '1' and resid 33 through 36 removed outlier: 6.455A pdb=" N LEU 1 33 " --> pdb=" O GLU 1 50 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLU 1 50 " --> pdb=" O LEU 1 33 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain '3' and resid 21 through 24 No H-bonds generated for sheet with id= 41 Processing sheet with id= 42, first strand: chain '4' and resid 14 through 19 Processing sheet with id= 43, first strand: chain 'b' and resid 29 through 33 removed outlier: 7.545A pdb=" N PHE b 29 " --> pdb=" O ASN b 41 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N ASN b 41 " --> pdb=" O PHE b 29 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N VAL b 37 " --> pdb=" O ALA b 33 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'b' and resid 66 through 70 removed outlier: 3.702A pdb=" N LEU b 160 " --> pdb=" O PRO b 181 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N PHE b 183 " --> pdb=" O LEU b 160 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N VAL b 162 " --> pdb=" O PHE b 183 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N PHE b 197 " --> pdb=" O VAL b 182 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ALA b 184 " --> pdb=" O PHE b 197 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'c' and resid 53 through 58 Processing sheet with id= 46, first strand: chain 'c' and resid 164 through 169 removed outlier: 3.864A pdb=" N GLY c 147 " --> pdb=" O PHE c 202 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY c 193 " --> pdb=" O THR c 190 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N VAL c 199 " --> pdb=" O ASN c 184 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ASN c 184 " --> pdb=" O VAL c 199 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N ASP c 180 " --> pdb=" O LYS c 203 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'd' and resid 139 through 143 removed outlier: 3.982A pdb=" N ASP d 140 " --> pdb=" O PHE d 181 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLU d 178 " --> pdb=" O ASP d 173 " (cutoff:3.500A) removed outlier: 7.390A pdb=" N TRP d 169 " --> pdb=" O LYS d 182 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'e' and resid 16 through 23 removed outlier: 3.912A pdb=" N ALA e 16 " --> pdb=" O LEU e 35 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ILE e 29 " --> pdb=" O LYS e 22 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N GLY e 50 " --> pdb=" O ALA e 34 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'e' and resid 82 through 87 removed outlier: 7.064A pdb=" N HIS e 82 " --> pdb=" O PRO e 97 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N VAL e 84 " --> pdb=" O MET e 95 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N MET e 95 " --> pdb=" O VAL e 84 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N VAL e 93 " --> pdb=" O GLY e 86 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'f' and resid 43 through 46 removed outlier: 6.012A pdb=" N ILE f 6 " --> pdb=" O MET f 62 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N HIS f 3 " --> pdb=" O THR f 92 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLU f 5 " --> pdb=" O MET f 90 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N ARG f 86 " --> pdb=" O MET f 9 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'g' and resid 72 through 76 No H-bonds generated for sheet with id= 51 Processing sheet with id= 52, first strand: chain 'h' and resid 22 through 27 removed outlier: 6.843A pdb=" N ALA h 22 " --> pdb=" O LEU h 62 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N GLU h 51 " --> pdb=" O GLU h 57 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLU h 59 " --> pdb=" O LYS h 49 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'h' and resid 73 through 76 removed outlier: 3.607A pdb=" N ILE h 100 " --> pdb=" O VAL h 128 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'i' and resid 4 through 10 removed outlier: 4.613A pdb=" N GLY i 9 " --> pdb=" O ALA i 16 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N LYS i 26 " --> pdb=" O LEU i 60 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU i 62 " --> pdb=" O LYS i 26 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'j' and resid 42 through 52 removed outlier: 5.148A pdb=" N LEU j 71 " --> pdb=" O PRO j 43 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ILE j 8 " --> pdb=" O VAL j 74 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'k' and resid 29 through 34 Processing sheet with id= 57, first strand: chain 'l' and resid 34 through 40 removed outlier: 4.573A pdb=" N ARG l 35 " --> pdb=" O ARG l 53 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LYS l 50 " --> pdb=" O ILE l 66 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N PHE l 60 " --> pdb=" O LEU l 56 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'l' and resid 80 through 84 removed outlier: 4.993A pdb=" N LEU l 80 " --> pdb=" O VAL l 97 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N ARG l 93 " --> pdb=" O GLY l 84 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'p' and resid 4 through 10 removed outlier: 5.815A pdb=" N GLN p 18 " --> pdb=" O ALA p 7 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'q' and resid 6 through 10 removed outlier: 3.878A pdb=" N GLY q 9 " --> pdb=" O VAL q 58 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N GLU q 59 " --> pdb=" O VAL q 75 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'q' and resid 18 through 29 removed outlier: 5.795A pdb=" N LYS q 18 " --> pdb=" O ASP q 47 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ASP q 47 " --> pdb=" O LYS q 18 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 's' and resid 29 through 33 removed outlier: 4.242A pdb=" N LEU s 30 " --> pdb=" O THR s 47 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N THR s 32 " --> pdb=" O ALA s 49 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N HIS s 51 " --> pdb=" O THR s 32 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ILE s 48 " --> pdb=" O VAL s 59 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'v' and resid 145 through 149 removed outlier: 3.832A pdb=" N ARG v 145 " --> pdb=" O CYS v 167 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N CYS v 167 " --> pdb=" O ARG v 145 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N ILE v 163 " --> pdb=" O MET v 149 " (cutoff:3.500A) removed outlier: 7.978A pdb=" N LYS v 160 " --> pdb=" O ALA v 117 " (cutoff:3.500A) removed outlier: 6.051A pdb=" N ALA v 200 " --> pdb=" O GLY v 118 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N ARG v 308 " --> pdb=" O GLY v 181 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ARG v 183 " --> pdb=" O ARG v 308 " (cutoff:3.500A) removed outlier: 7.518A pdb=" N VAL v 187 " --> pdb=" O PHE v 312 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N THR v 309 " --> pdb=" O THR v 318 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR v 318 " --> pdb=" O THR v 309 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'v' and resid 224 through 227 Processing sheet with id= 65, first strand: chain 'v' and resid 150 through 153 removed outlier: 3.551A pdb=" N GLU v 161 " --> pdb=" O SER v 152 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'w' and resid 16 through 20 removed outlier: 3.612A pdb=" N ALA w 17 " --> pdb=" O CYS w 108 " (cutoff:3.500A) removed outlier: 5.998A pdb=" N LEU w 110 " --> pdb=" O ALA w 17 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'w' and resid 71 through 75 removed outlier: 5.850A pdb=" N THR w 71 " --> pdb=" O THR w 89 " (cutoff:3.500A) removed outlier: 5.754A pdb=" N SER w 73 " --> pdb=" O LEU w 87 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LEU w 87 " --> pdb=" O SER w 73 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N MET w 75 " --> pdb=" O ASN w 85 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N ASN w 85 " --> pdb=" O MET w 75 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'w' and resid 180 through 185 removed outlier: 6.460A pdb=" N LYS w 180 " --> pdb=" O TYR w 193 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLU w 189 " --> pdb=" O HIS w 184 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'w' and resid 281 through 284 removed outlier: 3.690A pdb=" N ARG w 282 " --> pdb=" O VAL w 289 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N ARG w 287 " --> pdb=" O THR w 284 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'w' and resid 328 through 334 removed outlier: 4.496A pdb=" N MET w 329 " --> pdb=" O ILE w 342 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE w 342 " --> pdb=" O MET w 329 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'w' and resid 425 through 429 removed outlier: 3.632A pdb=" N GLN w 426 " --> pdb=" O GLY w 439 " (cutoff:3.500A) 1862 hydrogen bonds defined for protein. 5514 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3678 hydrogen bonds 5834 hydrogen bond angles 0 basepair planarities 1451 basepair parallelities 2587 stacking parallelities Total time for adding SS restraints: 268.59 Time building geometry restraints manager: 64.61 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.32: 15704 1.32 - 1.47: 82567 1.47 - 1.61: 65509 1.61 - 1.76: 56 1.76 - 1.91: 320 Bond restraints: 164156 Sorted by residual: bond pdb=" C LEU w 35 " pdb=" N PHE w 36 " ideal model delta sigma weight residual 1.334 1.910 -0.575 1.43e-02 4.89e+03 1.62e+03 bond pdb=" C PRO z 14 " pdb=" N HIS z 15 " ideal model delta sigma weight residual 1.327 1.735 -0.408 1.54e-02 4.22e+03 7.01e+02 bond pdb=" CA THR v 240 " pdb=" CB THR v 240 " ideal model delta sigma weight residual 1.528 1.801 -0.272 1.59e-02 3.96e+03 2.94e+02 bond pdb=" O3' U 7 20 " pdb=" P A 7 21 " ideal model delta sigma weight residual 1.607 1.373 0.234 1.50e-02 4.44e+03 2.43e+02 bond pdb=" C3B GCP w 601 " pdb=" PB GCP w 601 " ideal model delta sigma weight residual 1.807 1.639 0.168 2.00e-02 2.50e+03 7.07e+01 ... (remaining 164151 not shown) Histogram of bond angle deviations from ideal: 56.33 - 80.17: 2 80.17 - 104.02: 15089 104.02 - 127.86: 220956 127.86 - 151.71: 8582 151.71 - 175.55: 2 Bond angle restraints: 244631 Sorted by residual: angle pdb=" CA LEU w 35 " pdb=" C LEU w 35 " pdb=" N PHE w 36 " ideal model delta sigma weight residual 117.82 56.33 61.49 1.42e+00 4.96e-01 1.88e+03 angle pdb=" N THR v 240 " pdb=" CA THR v 240 " pdb=" C THR v 240 " ideal model delta sigma weight residual 111.36 156.07 -44.71 1.09e+00 8.42e-01 1.68e+03 angle pdb=" O LEU w 35 " pdb=" C LEU w 35 " pdb=" N PHE w 36 " ideal model delta sigma weight residual 122.33 175.55 -53.22 1.34e+00 5.57e-01 1.58e+03 angle pdb=" C LEU w 35 " pdb=" N PHE w 36 " pdb=" CA PHE w 36 " ideal model delta sigma weight residual 120.58 56.91 63.67 1.71e+00 3.42e-01 1.39e+03 angle pdb=" CA PRO z 13 " pdb=" C PRO z 13 " pdb=" N PRO z 14 " ideal model delta sigma weight residual 117.93 99.72 18.21 1.20e+00 6.94e-01 2.30e+02 ... (remaining 244626 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.98: 93272 35.98 - 71.96: 10373 71.96 - 107.94: 1223 107.94 - 143.92: 29 143.92 - 179.90: 40 Dihedral angle restraints: 104937 sinusoidal: 85982 harmonic: 18955 Sorted by residual: dihedral pdb=" CA LYS q 68 " pdb=" C LYS q 68 " pdb=" N THR q 69 " pdb=" CA THR q 69 " ideal model delta harmonic sigma weight residual -180.00 -118.10 -61.90 0 5.00e+00 4.00e-02 1.53e+02 dihedral pdb=" CA ASP G 46 " pdb=" C ASP G 46 " pdb=" N ASN G 47 " pdb=" CA ASN G 47 " ideal model delta harmonic sigma weight residual -180.00 -120.32 -59.68 0 5.00e+00 4.00e-02 1.42e+02 dihedral pdb=" CA ALA m 4 " pdb=" C ALA m 4 " pdb=" N GLY m 5 " pdb=" CA GLY m 5 " ideal model delta harmonic sigma weight residual 180.00 -121.32 -58.68 0 5.00e+00 4.00e-02 1.38e+02 ... (remaining 104934 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.327: 31090 0.327 - 0.653: 15 0.653 - 0.980: 2 0.980 - 1.307: 0 1.307 - 1.634: 1 Chirality restraints: 31108 Sorted by residual: chirality pdb=" CA THR v 240 " pdb=" N THR v 240 " pdb=" C THR v 240 " pdb=" CB THR v 240 " both_signs ideal model delta sigma weight residual False 2.53 0.89 1.63 2.00e-01 2.50e+01 6.67e+01 chirality pdb=" CB THR v 240 " pdb=" CA THR v 240 " pdb=" OG1 THR v 240 " pdb=" CG2 THR v 240 " both_signs ideal model delta sigma weight residual False 2.55 3.26 -0.71 2.00e-01 2.50e+01 1.27e+01 chirality pdb=" CA THR v 239 " pdb=" N THR v 239 " pdb=" C THR v 239 " pdb=" CB THR v 239 " both_signs ideal model delta sigma weight residual False 2.53 1.83 0.70 2.00e-01 2.50e+01 1.22e+01 ... (remaining 31105 not shown) Planarity restraints: 13809 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA SER w 57 " 0.038 2.00e-02 2.50e+03 8.08e-02 6.53e+01 pdb=" C SER w 57 " -0.140 2.00e-02 2.50e+03 pdb=" O SER w 57 " 0.055 2.00e-02 2.50e+03 pdb=" N ASP w 58 " 0.047 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN v 238 " -0.037 2.00e-02 2.50e+03 6.97e-02 4.86e+01 pdb=" C ASN v 238 " 0.121 2.00e-02 2.50e+03 pdb=" O ASN v 238 " -0.043 2.00e-02 2.50e+03 pdb=" N THR v 239 " -0.041 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PRO z 13 " -0.027 2.00e-02 2.50e+03 6.75e-02 4.56e+01 pdb=" C PRO z 13 " 0.116 2.00e-02 2.50e+03 pdb=" O PRO z 13 " -0.049 2.00e-02 2.50e+03 pdb=" N PRO z 14 " -0.041 2.00e-02 2.50e+03 ... (remaining 13806 not shown) Histogram of nonbonded interaction distances: 1.27 - 2.00: 13 2.00 - 2.72: 13111 2.72 - 3.45: 190303 3.45 - 4.17: 479358 4.17 - 4.90: 651108 Nonbonded interactions: 1333893 Sorted by model distance: nonbonded pdb=" O HIS v 236 " pdb=" CG2 THR v 240 " model vdw 1.272 3.460 nonbonded pdb=" CZ PHE w 36 " pdb=" CD1 LEU w 269 " model vdw 1.302 3.760 nonbonded pdb=" N LEU w 35 " pdb=" N PHE w 36 " model vdw 1.302 2.560 nonbonded pdb=" NZ LYS v 265 " pdb=" OP2 C x 75 " model vdw 1.341 2.520 nonbonded pdb=" O VAL v 237 " pdb=" OG1 THR v 240 " model vdw 1.603 2.440 ... (remaining 1333888 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: 4.000 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.120 Extract box with map and model: 15.560 Check model and map are aligned: 1.610 Set scattering table: 1.030 Process input model: 558.940 Find NCS groups from input model: 3.170 Set up NCS constraints: 0.430 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: 0.040 Load rotamer database and sin/cos tables:2.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 587.620 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8233 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 : 0.004 0.575 164156 Z= 0.215 Angle : 0.840 63.666 244631 Z= 0.460 Chirality : 0.040 1.634 31108 Planarity : 0.006 0.128 13809 Dihedral : 22.391 179.904 92731 Min Nonbonded Distance : 1.272 Molprobity Statistics. All-atom Clashscore : 6.02 Ramachandran Plot: Outliers : 0.47 % Allowed : 8.20 % Favored : 91.33 % Rotamer: Outliers : 0.19 % Allowed : 2.48 % Favored : 97.33 % Cbeta Deviations : 0.08 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.43 % Twisted General : 0.39 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.05 (0.08), residues: 6564 helix: -2.76 (0.08), residues: 1952 sheet: -2.23 (0.14), residues: 1066 loop : -2.83 (0.08), residues: 3546 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP C 212 HIS 0.015 0.001 HIS v 236 PHE 0.038 0.002 PHE u 36 TYR 0.032 0.002 TYR f 49 ARG 0.012 0.001 ARG f 86 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3380 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 3370 time to evaluate : 6.553 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: C 20 ASN cc_start: 0.9156 (t0) cc_final: 0.8599 (t0) REVERT: C 23 LEU cc_start: 0.9444 (mt) cc_final: 0.8870 (mt) REVERT: C 81 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7774 (mm-30) REVERT: C 97 ASP cc_start: 0.7633 (p0) cc_final: 0.4429 (p0) REVERT: C 123 ILE cc_start: 0.8787 (mm) cc_final: 0.8146 (mm) REVERT: C 128 THR cc_start: 0.8388 (m) cc_final: 0.7897 (p) REVERT: C 144 GLU cc_start: 0.8692 (mt-10) cc_final: 0.8482 (mt-10) REVERT: C 156 SER cc_start: 0.9185 (t) cc_final: 0.8825 (p) REVERT: C 160 TYR cc_start: 0.9238 (p90) cc_final: 0.8788 (p90) REVERT: C 179 GLU cc_start: 0.7267 (tt0) cc_final: 0.6240 (tt0) REVERT: C 187 CYS cc_start: 0.7889 (m) cc_final: 0.7669 (m) REVERT: C 190 THR cc_start: 0.8369 (m) cc_final: 0.7969 (p) REVERT: D 39 ASP cc_start: 0.9052 (t70) cc_final: 0.8631 (t70) REVERT: D 62 LYS cc_start: 0.9447 (mmtp) cc_final: 0.9207 (tttm) REVERT: D 90 PHE cc_start: 0.8594 (m-80) cc_final: 0.7469 (m-80) REVERT: D 124 ARG cc_start: 0.9018 (ttt180) cc_final: 0.8799 (ttt180) REVERT: D 126 ASN cc_start: 0.8719 (m-40) cc_final: 0.8321 (m-40) REVERT: D 127 PHE cc_start: 0.8160 (m-10) cc_final: 0.7437 (m-10) REVERT: D 139 SER cc_start: 0.8828 (t) cc_final: 0.8459 (t) REVERT: D 145 SER cc_start: 0.8231 (t) cc_final: 0.7761 (m) REVERT: D 157 LYS cc_start: 0.8973 (ttmt) cc_final: 0.8763 (ttmm) REVERT: E 23 PHE cc_start: 0.8799 (t80) cc_final: 0.8518 (t80) REVERT: E 24 ASN cc_start: 0.8064 (t0) cc_final: 0.7657 (t0) REVERT: E 25 GLU cc_start: 0.8524 (tt0) cc_final: 0.8029 (tp30) REVERT: E 63 LYS cc_start: 0.8468 (mtpp) cc_final: 0.8149 (mtpt) REVERT: E 98 LYS cc_start: 0.8436 (mttm) cc_final: 0.7960 (mtmt) REVERT: E 108 ILE cc_start: 0.9645 (pt) cc_final: 0.9400 (pt) REVERT: E 137 LYS cc_start: 0.9492 (tttt) cc_final: 0.8964 (ttmt) REVERT: E 171 ASP cc_start: 0.8808 (t70) cc_final: 0.8497 (t70) REVERT: E 186 VAL cc_start: 0.9258 (t) cc_final: 0.8974 (m) REVERT: E 187 VAL cc_start: 0.8954 (p) cc_final: 0.8562 (p) REVERT: E 188 MET cc_start: 0.8931 (mtp) cc_final: 0.8577 (ttm) REVERT: E 198 GLU cc_start: 0.9282 (tp30) cc_final: 0.9066 (mm-30) REVERT: F 9 ASP cc_start: 0.9109 (p0) cc_final: 0.7874 (p0) REVERT: F 37 MET cc_start: 0.7964 (ttm) cc_final: 0.6371 (tmm) REVERT: F 50 ASP cc_start: 0.8805 (m-30) cc_final: 0.8588 (m-30) REVERT: F 55 ASP cc_start: 0.8570 (m-30) cc_final: 0.7864 (m-30) REVERT: F 59 ILE cc_start: 0.8124 (mt) cc_final: 0.7797 (mt) REVERT: F 70 ARG cc_start: 0.8564 (ttp80) cc_final: 0.8010 (ptp90) REVERT: F 82 TYR cc_start: 0.8116 (t80) cc_final: 0.7167 (t80) REVERT: F 88 VAL cc_start: 0.8316 (t) cc_final: 0.8052 (t) REVERT: F 89 THR cc_start: 0.6136 (m) cc_final: 0.5585 (m) REVERT: F 90 LEU cc_start: 0.8531 (pp) cc_final: 0.8240 (pp) REVERT: F 96 TRP cc_start: 0.8446 (m100) cc_final: 0.7980 (m100) REVERT: F 98 PHE cc_start: 0.9045 (t80) cc_final: 0.8536 (t80) REVERT: F 131 VAL cc_start: 0.9404 (m) cc_final: 0.8784 (p) REVERT: F 137 PHE cc_start: 0.9447 (m-80) cc_final: 0.9146 (m-80) REVERT: F 154 THR cc_start: 0.9360 (m) cc_final: 0.8883 (p) REVERT: G 61 TRP cc_start: 0.8300 (m100) cc_final: 0.7957 (m100) REVERT: G 86 LEU cc_start: 0.9257 (mp) cc_final: 0.8587 (mp) REVERT: G 89 VAL cc_start: 0.9003 (t) cc_final: 0.8020 (t) REVERT: G 114 HIS cc_start: 0.8679 (t70) cc_final: 0.8006 (t-170) REVERT: G 148 ARG cc_start: 0.8803 (ttt-90) cc_final: 0.8101 (ttp80) REVERT: G 163 TYR cc_start: 0.8258 (m-10) cc_final: 0.7932 (m-10) REVERT: H 25 TYR cc_start: 0.9613 (t80) cc_final: 0.9413 (t80) REVERT: H 103 VAL cc_start: 0.8761 (t) cc_final: 0.8496 (p) REVERT: J 13 ARG cc_start: 0.7686 (mtt90) cc_final: 0.7365 (mtp85) REVERT: J 16 TYR cc_start: 0.8367 (m-80) cc_final: 0.7637 (m-80) REVERT: J 17 VAL cc_start: 0.9297 (t) cc_final: 0.8950 (m) REVERT: J 18 VAL cc_start: 0.9507 (t) cc_final: 0.9254 (m) REVERT: J 21 THR cc_start: 0.9389 (m) cc_final: 0.9123 (p) REVERT: J 31 GLU cc_start: 0.8899 (tp30) cc_final: 0.8430 (tp30) REVERT: J 35 ARG cc_start: 0.8832 (mmt180) cc_final: 0.8579 (mmm-85) REVERT: J 70 THR cc_start: 0.9413 (p) cc_final: 0.9179 (p) REVERT: J 71 ASP cc_start: 0.9263 (m-30) cc_final: 0.8841 (m-30) REVERT: J 88 THR cc_start: 0.9451 (p) cc_final: 0.9091 (t) REVERT: J 92 MET cc_start: 0.8985 (tpp) cc_final: 0.8649 (tpp) REVERT: J 98 GLU cc_start: 0.8704 (mp0) cc_final: 0.8355 (mp0) REVERT: J 118 MET cc_start: 0.8366 (ptp) cc_final: 0.7957 (mtp) REVERT: J 141 ASP cc_start: 0.8844 (m-30) cc_final: 0.8635 (t70) REVERT: K 4 GLU cc_start: 0.8042 (mt-10) cc_final: 0.7701 (mt-10) REVERT: K 8 LEU cc_start: 0.9266 (mp) cc_final: 0.8991 (mt) REVERT: K 22 ILE cc_start: 0.8956 (pt) cc_final: 0.7649 (pt) REVERT: K 23 LYS cc_start: 0.8241 (ttmm) cc_final: 0.7795 (mtmt) REVERT: K 24 VAL cc_start: 0.9434 (t) cc_final: 0.9231 (p) REVERT: K 25 LEU cc_start: 0.8849 (mt) cc_final: 0.8404 (mt) REVERT: K 28 SER cc_start: 0.8864 (p) cc_final: 0.8644 (m) REVERT: K 43 ILE cc_start: 0.8685 (mt) cc_final: 0.8401 (mt) REVERT: K 47 ILE cc_start: 0.9541 (pt) cc_final: 0.9104 (pt) REVERT: K 82 ASN cc_start: 0.8340 (m-40) cc_final: 0.8070 (m-40) REVERT: K 87 LEU cc_start: 0.8881 (mt) cc_final: 0.8598 (mp) REVERT: L 6 LEU cc_start: 0.9175 (mt) cc_final: 0.8845 (mt) REVERT: L 7 SER cc_start: 0.8241 (p) cc_final: 0.7879 (m) REVERT: L 143 GLU cc_start: 0.7257 (pm20) cc_final: 0.6851 (pm20) REVERT: M 17 ASN cc_start: 0.8594 (t0) cc_final: 0.8269 (t0) REVERT: M 28 PHE cc_start: 0.8578 (m-10) cc_final: 0.8372 (m-80) REVERT: M 86 LYS cc_start: 0.8994 (tptm) cc_final: 0.8749 (tptm) REVERT: M 128 THR cc_start: 0.9378 (p) cc_final: 0.9113 (t) REVERT: N 18 GLN cc_start: 0.9219 (tt0) cc_final: 0.8840 (tm-30) REVERT: N 20 MET cc_start: 0.9195 (ptm) cc_final: 0.8813 (tmm) REVERT: N 24 MET cc_start: 0.9151 (ttp) cc_final: 0.8889 (tpp) REVERT: N 33 ILE cc_start: 0.9550 (tt) cc_final: 0.9276 (mt) REVERT: N 36 THR cc_start: 0.9590 (t) cc_final: 0.9361 (p) REVERT: N 43 GLU cc_start: 0.8469 (tp30) cc_final: 0.7958 (tp30) REVERT: N 49 GLU cc_start: 0.8517 (mm-30) cc_final: 0.8179 (mm-30) REVERT: N 53 THR cc_start: 0.9127 (m) cc_final: 0.8916 (p) REVERT: N 57 THR cc_start: 0.9119 (m) cc_final: 0.8664 (p) REVERT: N 73 ASN cc_start: 0.8959 (m-40) cc_final: 0.8699 (t0) REVERT: N 75 ILE cc_start: 0.9542 (mm) cc_final: 0.9111 (mm) REVERT: N 102 PHE cc_start: 0.9428 (m-80) cc_final: 0.9222 (m-80) REVERT: O 17 LYS cc_start: 0.9308 (tptm) cc_final: 0.8968 (tptp) REVERT: O 21 LEU cc_start: 0.9049 (mt) cc_final: 0.8220 (mt) REVERT: O 43 ASN cc_start: 0.8804 (p0) cc_final: 0.8291 (p0) REVERT: O 56 LYS cc_start: 0.9155 (pttp) cc_final: 0.8588 (tppt) REVERT: O 65 THR cc_start: 0.9081 (p) cc_final: 0.8832 (p) REVERT: O 83 LEU cc_start: 0.9227 (mt) cc_final: 0.8986 (pp) REVERT: O 85 LYS cc_start: 0.9287 (mmtm) cc_final: 0.9053 (mttp) REVERT: O 91 SER cc_start: 0.9230 (m) cc_final: 0.8698 (p) REVERT: O 98 GLN cc_start: 0.9113 (tp-100) cc_final: 0.8618 (tm-30) REVERT: P 7 LEU cc_start: 0.9139 (tt) cc_final: 0.8933 (tt) REVERT: P 23 ASP cc_start: 0.8710 (m-30) cc_final: 0.8323 (m-30) REVERT: P 25 VAL cc_start: 0.9751 (t) cc_final: 0.9512 (p) REVERT: P 28 LYS cc_start: 0.9268 (mttt) cc_final: 0.9016 (mmmm) REVERT: P 30 TRP cc_start: 0.7870 (m100) cc_final: 0.6847 (m100) REVERT: P 55 HIS cc_start: 0.8746 (m-70) cc_final: 0.8045 (m170) REVERT: Q 39 ILE cc_start: 0.9749 (mt) cc_final: 0.9471 (mt) REVERT: Q 46 TYR cc_start: 0.9054 (t80) cc_final: 0.8779 (t80) REVERT: Q 48 ASP cc_start: 0.8406 (m-30) cc_final: 0.8033 (t0) REVERT: Q 76 SER cc_start: 0.8619 (p) cc_final: 0.8043 (t) REVERT: Q 80 ASN cc_start: 0.9135 (t0) cc_final: 0.8787 (t0) REVERT: R 2 TYR cc_start: 0.8283 (p90) cc_final: 0.8053 (p90) REVERT: R 11 GLN cc_start: 0.8134 (mp10) cc_final: 0.7919 (mp10) REVERT: R 22 LEU cc_start: 0.9130 (pp) cc_final: 0.8711 (pp) REVERT: R 60 LYS cc_start: 0.9476 (mtmm) cc_final: 0.8484 (mttm) REVERT: R 87 GLN cc_start: 0.9260 (tt0) cc_final: 0.8624 (tt0) REVERT: S 53 SER cc_start: 0.9167 (t) cc_final: 0.8754 (p) REVERT: S 77 ASP cc_start: 0.8946 (p0) cc_final: 0.8417 (p0) REVERT: S 88 ARG cc_start: 0.8076 (mmm-85) cc_final: 0.7446 (mmm-85) REVERT: S 94 ASP cc_start: 0.8200 (m-30) cc_final: 0.7757 (m-30) REVERT: S 109 ASP cc_start: 0.8960 (p0) cc_final: 0.7746 (t0) REVERT: T 1 MET cc_start: 0.4043 (ptm) cc_final: 0.1722 (mtt) REVERT: T 22 THR cc_start: 0.9299 (p) cc_final: 0.8826 (p) REVERT: T 47 VAL cc_start: 0.9722 (t) cc_final: 0.9421 (p) REVERT: T 48 GLN cc_start: 0.9414 (mm110) cc_final: 0.9030 (mm-40) REVERT: T 61 LEU cc_start: 0.8135 (pp) cc_final: 0.7930 (pp) REVERT: T 68 LYS cc_start: 0.9242 (mmtm) cc_final: 0.8768 (mmmm) REVERT: U 11 ILE cc_start: 0.9099 (tt) cc_final: 0.8732 (mt) REVERT: U 17 ASP cc_start: 0.7992 (m-30) cc_final: 0.7459 (m-30) REVERT: U 20 LYS cc_start: 0.9169 (mttm) cc_final: 0.8906 (mtpt) REVERT: U 21 ARG cc_start: 0.8940 (ttp-110) cc_final: 0.8357 (ttp80) REVERT: U 59 GLU cc_start: 0.9099 (tp30) cc_final: 0.8791 (tp30) REVERT: U 93 ARG cc_start: 0.7862 (mtm180) cc_final: 0.7649 (mtm180) REVERT: V 2 PHE cc_start: 0.5058 (m-10) cc_final: 0.4272 (p90) REVERT: V 3 THR cc_start: 0.8914 (m) cc_final: 0.8644 (p) REVERT: V 62 THR cc_start: 0.7657 (p) cc_final: 0.5556 (p) REVERT: V 70 ILE cc_start: 0.9342 (mt) cc_final: 0.9067 (mp) REVERT: V 90 ASP cc_start: 0.8908 (m-30) cc_final: 0.8566 (m-30) REVERT: W 58 LYS cc_start: 0.9258 (mtpt) cc_final: 0.8691 (mtmm) REVERT: W 64 LYS cc_start: 0.9018 (tptm) cc_final: 0.8684 (ttpp) REVERT: X 15 ASN cc_start: 0.7944 (m-40) cc_final: 0.7514 (m110) REVERT: Y 6 LEU cc_start: 0.8796 (tp) cc_final: 0.8499 (mt) REVERT: Y 10 SER cc_start: 0.8645 (m) cc_final: 0.8161 (p) REVERT: Y 14 LEU cc_start: 0.9661 (tt) cc_final: 0.9231 (tt) REVERT: Z 5 LYS cc_start: 0.9389 (mtpp) cc_final: 0.8899 (mmtp) REVERT: Z 7 THR cc_start: 0.9472 (m) cc_final: 0.9093 (p) REVERT: Z 19 HIS cc_start: 0.9166 (m-70) cc_final: 0.8908 (m170) REVERT: Z 22 THR cc_start: 0.9552 (m) cc_final: 0.9245 (p) REVERT: Z 37 ARG cc_start: 0.9140 (mmt-90) cc_final: 0.8073 (mmt180) REVERT: Z 40 THR cc_start: 0.9287 (t) cc_final: 0.8888 (p) REVERT: 1 6 GLU cc_start: 0.8446 (pt0) cc_final: 0.8090 (pm20) REVERT: 1 11 VAL cc_start: 0.9443 (t) cc_final: 0.9169 (m) REVERT: 1 20 TYR cc_start: 0.7362 (m-80) cc_final: 0.7119 (m-10) REVERT: 1 39 ASP cc_start: 0.9013 (t0) cc_final: 0.8724 (t0) REVERT: 2 8 SER cc_start: 0.9491 (t) cc_final: 0.9233 (p) REVERT: 2 13 ASN cc_start: 0.9326 (m-40) cc_final: 0.9050 (m110) REVERT: 2 15 SER cc_start: 0.9584 (t) cc_final: 0.9207 (t) REVERT: 2 26 ASN cc_start: 0.9076 (m-40) cc_final: 0.8637 (m-40) REVERT: 2 29 GLN cc_start: 0.8867 (mt0) cc_final: 0.8409 (mt0) REVERT: 3 2 LYS cc_start: 0.8791 (ptpt) cc_final: 0.8481 (pttt) REVERT: 3 6 VAL cc_start: 0.9621 (t) cc_final: 0.9373 (m) REVERT: 3 16 THR cc_start: 0.9260 (p) cc_final: 0.9033 (t) REVERT: 4 9 LYS cc_start: 0.9370 (mtmt) cc_final: 0.8999 (tttm) REVERT: 4 13 ASN cc_start: 0.9388 (m110) cc_final: 0.8944 (m-40) REVERT: 4 22 VAL cc_start: 0.8806 (t) cc_final: 0.8463 (t) REVERT: 4 24 ARG cc_start: 0.8047 (mtt-85) cc_final: 0.7256 (mtt90) REVERT: 4 31 PRO cc_start: 0.9655 (Cg_exo) cc_final: 0.9297 (Cg_endo) REVERT: 4 32 LYS cc_start: 0.9140 (mtpt) cc_final: 0.8540 (ttmt) REVERT: b 30 ILE cc_start: 0.7712 (pp) cc_final: 0.7067 (mm) REVERT: b 45 THR cc_start: 0.9126 (m) cc_final: 0.8825 (t) REVERT: b 53 LEU cc_start: 0.9483 (mt) cc_final: 0.9217 (mt) REVERT: b 57 ASN cc_start: 0.9232 (t0) cc_final: 0.8920 (m-40) REVERT: b 71 THR cc_start: 0.8194 (m) cc_final: 0.7566 (p) REVERT: b 73 ARG cc_start: 0.8491 (mpt180) cc_final: 0.8218 (mmm160) REVERT: b 91 VAL cc_start: 0.8873 (t) cc_final: 0.8581 (p) REVERT: b 92 ASN cc_start: 0.8552 (p0) cc_final: 0.7835 (p0) REVERT: b 114 LYS cc_start: 0.9486 (ttmt) cc_final: 0.9061 (pttm) REVERT: b 124 THR cc_start: 0.8240 (p) cc_final: 0.8035 (t) REVERT: b 134 LEU cc_start: 0.9164 (tp) cc_final: 0.8941 (tp) REVERT: b 147 LEU cc_start: 0.9055 (mt) cc_final: 0.8837 (mt) REVERT: b 202 ASN cc_start: 0.6695 (OUTLIER) cc_final: 0.6480 (t0) REVERT: c 10 ARG cc_start: 0.8297 (mtt90) cc_final: 0.7768 (mtt-85) REVERT: c 19 SER cc_start: 0.9034 (m) cc_final: 0.8784 (p) REVERT: c 33 ASP cc_start: 0.9238 (t70) cc_final: 0.8827 (t0) REVERT: c 40 GLN cc_start: 0.9148 (pp30) cc_final: 0.8750 (pp30) REVERT: c 64 ARG cc_start: 0.8599 (ttp-170) cc_final: 0.8198 (tpt170) REVERT: c 66 THR cc_start: 0.8501 (m) cc_final: 0.7501 (p) REVERT: c 109 GLU cc_start: 0.9154 (mm-30) cc_final: 0.8931 (mt-10) REVERT: c 118 SER cc_start: 0.9362 (t) cc_final: 0.9052 (p) REVERT: c 120 THR cc_start: 0.9414 (m) cc_final: 0.8957 (p) REVERT: c 130 ARG cc_start: 0.8984 (mtt180) cc_final: 0.8567 (mtm-85) REVERT: c 141 MET cc_start: 0.8691 (mmm) cc_final: 0.8242 (mmp) REVERT: c 143 LEU cc_start: 0.9477 (tt) cc_final: 0.9141 (tt) REVERT: c 149 LYS cc_start: 0.9213 (tmmt) cc_final: 0.8439 (tttp) REVERT: c 151 GLU cc_start: 0.8375 (tt0) cc_final: 0.8126 (tm-30) REVERT: c 164 THR cc_start: 0.8938 (p) cc_final: 0.8718 (p) REVERT: c 177 LEU cc_start: 0.9642 (mt) cc_final: 0.9408 (mt) REVERT: c 189 HIS cc_start: 0.9006 (m90) cc_final: 0.8651 (m-70) REVERT: d 58 GLN cc_start: 0.8398 (mm110) cc_final: 0.8103 (mm110) REVERT: d 66 VAL cc_start: 0.8810 (t) cc_final: 0.8488 (p) REVERT: d 88 ASN cc_start: 0.9122 (m-40) cc_final: 0.8885 (m-40) REVERT: d 98 ASP cc_start: 0.9223 (p0) cc_final: 0.8913 (p0) REVERT: d 102 TYR cc_start: 0.8513 (t80) cc_final: 0.7891 (t80) REVERT: d 116 LEU cc_start: 0.9441 (tp) cc_final: 0.9028 (tp) REVERT: d 173 ASP cc_start: 0.8435 (t70) cc_final: 0.8225 (p0) REVERT: d 186 GLU cc_start: 0.8318 (tp30) cc_final: 0.8059 (tp30) REVERT: d 193 ASP cc_start: 0.7118 (p0) cc_final: 0.6894 (p0) REVERT: d 201 GLU cc_start: 0.8360 (mt-10) cc_final: 0.8003 (mt-10) REVERT: e 42 ASN cc_start: 0.9200 (t0) cc_final: 0.8973 (p0) REVERT: e 69 ASN cc_start: 0.8826 (t160) cc_final: 0.8180 (t0) REVERT: e 95 MET cc_start: 0.8219 (ptm) cc_final: 0.7675 (ppp) REVERT: e 131 ASN cc_start: 0.7879 (t0) cc_final: 0.7094 (t0) REVERT: e 146 MET cc_start: 0.8867 (ttp) cc_final: 0.8437 (tmm) REVERT: e 147 ASN cc_start: 0.8134 (p0) cc_final: 0.6842 (p0) REVERT: f 84 VAL cc_start: 0.9107 (t) cc_final: 0.8679 (t) REVERT: f 92 THR cc_start: 0.8239 (p) cc_final: 0.7773 (m) REVERT: g 30 MET cc_start: 0.8167 (ttp) cc_final: 0.7450 (ttt) REVERT: g 36 SER cc_start: 0.8970 (m) cc_final: 0.8272 (p) REVERT: g 41 ILE cc_start: 0.8368 (mt) cc_final: 0.8141 (mt) REVERT: g 102 TRP cc_start: 0.9308 (m-10) cc_final: 0.8952 (m-10) REVERT: g 138 GLU cc_start: 0.9431 (mm-30) cc_final: 0.9156 (mm-30) REVERT: h 4 ASP cc_start: 0.8400 (t0) cc_final: 0.7970 (t0) REVERT: h 13 ILE cc_start: 0.9552 (mt) cc_final: 0.8875 (mt) REVERT: h 38 VAL cc_start: 0.9654 (t) cc_final: 0.9428 (p) REVERT: h 65 PHE cc_start: 0.7659 (t80) cc_final: 0.7233 (t80) REVERT: h 105 THR cc_start: 0.9197 (p) cc_final: 0.8950 (p) REVERT: h 110 MET cc_start: 0.8252 (ptp) cc_final: 0.7975 (pmm) REVERT: h 125 ILE cc_start: 0.9096 (mt) cc_final: 0.8827 (mt) REVERT: i 12 LYS cc_start: 0.8758 (ttmt) cc_final: 0.8538 (ttmt) REVERT: i 24 ASN cc_start: 0.9297 (t0) cc_final: 0.9006 (t0) REVERT: i 47 VAL cc_start: 0.8394 (m) cc_final: 0.8192 (m) REVERT: i 83 THR cc_start: 0.8210 (p) cc_final: 0.7407 (m) REVERT: i 110 VAL cc_start: 0.8591 (m) cc_final: 0.8391 (m) REVERT: j 42 LEU cc_start: 0.8482 (mt) cc_final: 0.8137 (mt) REVERT: j 44 THR cc_start: 0.8816 (m) cc_final: 0.8398 (m) REVERT: j 46 LYS cc_start: 0.9061 (mttt) cc_final: 0.8810 (mmmm) REVERT: j 50 THR cc_start: 0.9193 (m) cc_final: 0.7958 (p) REVERT: j 63 ASP cc_start: 0.7399 (m-30) cc_final: 0.6924 (t0) REVERT: j 98 VAL cc_start: 0.9453 (p) cc_final: 0.9238 (t) REVERT: k 35 ASP cc_start: 0.9236 (p0) cc_final: 0.8900 (p0) REVERT: k 55 ARG cc_start: 0.8196 (mtm-85) cc_final: 0.7862 (ptm160) REVERT: k 60 PHE cc_start: 0.9545 (t80) cc_final: 0.9194 (t80) REVERT: l 29 LYS cc_start: 0.7781 (mmmt) cc_final: 0.7393 (mmtt) REVERT: l 79 ILE cc_start: 0.8259 (pt) cc_final: 0.7970 (pt) REVERT: m 43 LYS cc_start: 0.8699 (mtmm) cc_final: 0.8359 (mmtt) REVERT: m 52 ILE cc_start: 0.9513 (mt) cc_final: 0.8966 (mt) REVERT: m 72 ILE cc_start: 0.9832 (mt) cc_final: 0.9590 (mm) REVERT: m 94 LEU cc_start: 0.8954 (mt) cc_final: 0.8408 (mp) REVERT: n 3 GLN cc_start: 0.8585 (mm110) cc_final: 0.8254 (mp10) REVERT: n 4 SER cc_start: 0.8959 (p) cc_final: 0.8543 (t) REVERT: n 9 GLU cc_start: 0.9042 (tp30) cc_final: 0.8789 (tp30) REVERT: n 76 LYS cc_start: 0.9344 (tptm) cc_final: 0.8913 (tptt) REVERT: n 98 LYS cc_start: 0.9030 (mtpp) cc_final: 0.8718 (mtpt) REVERT: o 20 ASP cc_start: 0.8739 (t70) cc_final: 0.8312 (t0) REVERT: o 34 GLN cc_start: 0.8951 (tp-100) cc_final: 0.8087 (tp-100) REVERT: p 12 LYS cc_start: 0.7970 (ttpt) cc_final: 0.7359 (tttt) REVERT: p 13 LYS cc_start: 0.8229 (mmtp) cc_final: 0.8014 (mptt) REVERT: p 35 ARG cc_start: 0.8220 (ptm-80) cc_final: 0.7994 (ttt-90) REVERT: p 70 ARG cc_start: 0.8979 (mmm-85) cc_final: 0.8626 (mmt90) REVERT: p 71 VAL cc_start: 0.9651 (t) cc_final: 0.9402 (t) REVERT: q 17 GLU cc_start: 0.8260 (tt0) cc_final: 0.7640 (tm-30) REVERT: q 56 ASP cc_start: 0.8908 (p0) cc_final: 0.8670 (p0) REVERT: q 59 GLU cc_start: 0.8269 (mm-30) cc_final: 0.7943 (mp0) REVERT: r 37 LYS cc_start: 0.9415 (mtpt) cc_final: 0.9131 (mtpp) REVERT: r 53 GLN cc_start: 0.9357 (mt0) cc_final: 0.9015 (mt0) REVERT: r 64 LEU cc_start: 0.9350 (mt) cc_final: 0.8974 (mt) REVERT: r 67 LEU cc_start: 0.9301 (mt) cc_final: 0.9012 (mm) REVERT: s 4 LEU cc_start: 0.5931 (tp) cc_final: 0.5563 (tp) REVERT: s 10 ILE cc_start: 0.8659 (OUTLIER) cc_final: 0.8237 (mm) REVERT: s 44 ILE cc_start: 0.8964 (mt) cc_final: 0.8748 (mm) REVERT: t 11 ILE cc_start: 0.8645 (pt) cc_final: 0.8402 (tt) REVERT: t 14 GLU cc_start: 0.9313 (mm-30) cc_final: 0.9073 (tm-30) REVERT: t 31 ILE cc_start: 0.9607 (mt) cc_final: 0.9212 (mt) REVERT: t 65 LEU cc_start: 0.8681 (tp) cc_final: 0.8443 (tt) REVERT: t 67 HIS cc_start: 0.7748 (t-90) cc_final: 0.7530 (t-90) REVERT: t 69 ASN cc_start: 0.8146 (m110) cc_final: 0.7385 (t0) REVERT: t 70 LYS cc_start: 0.7845 (tttp) cc_final: 0.7622 (tttt) REVERT: u 44 ARG cc_start: 0.8518 (tpp-160) cc_final: 0.8172 (tpp-160) REVERT: u 46 ARG cc_start: 0.8300 (tpp80) cc_final: 0.7964 (tpp80) REVERT: v 114 GLU cc_start: 0.8899 (mt-10) cc_final: 0.8469 (mt-10) REVERT: v 160 LYS cc_start: 0.8937 (mttt) cc_final: 0.8645 (tttt) REVERT: v 206 MET cc_start: 0.8758 (mmm) cc_final: 0.7971 (mmm) REVERT: v 211 ASP cc_start: 0.8175 (p0) cc_final: 0.7731 (p0) REVERT: v 221 ASP cc_start: 0.9233 (m-30) cc_final: 0.8688 (t0) REVERT: v 227 PHE cc_start: 0.8711 (p90) cc_final: 0.8408 (p90) REVERT: v 238 ASN cc_start: 0.7731 (m-40) cc_final: 0.7352 (m-40) REVERT: v 245 ARG cc_start: 0.8415 (ttm170) cc_final: 0.7646 (ttp-170) REVERT: v 248 HIS cc_start: 0.9166 (t70) cc_final: 0.8875 (t-90) REVERT: v 263 GLN cc_start: 0.7432 (mt0) cc_final: 0.6629 (mt0) REVERT: v 310 TYR cc_start: 0.8931 (m-80) cc_final: 0.8673 (m-80) REVERT: v 314 GLN cc_start: 0.8060 (mt0) cc_final: 0.6605 (mt0) REVERT: v 318 THR cc_start: 0.8412 (p) cc_final: 0.8082 (p) REVERT: v 331 GLU cc_start: 0.8571 (mt-10) cc_final: 0.8349 (mt-10) REVERT: v 333 MET cc_start: 0.8699 (mmm) cc_final: 0.8273 (mmm) REVERT: w 100 TYR cc_start: 0.8823 (m-80) cc_final: 0.8583 (m-80) REVERT: w 110 LEU cc_start: 0.7468 (mt) cc_final: 0.7082 (tt) REVERT: w 126 LEU cc_start: 0.9657 (mt) cc_final: 0.9412 (pp) REVERT: w 127 MET cc_start: 0.9648 (mmm) cc_final: 0.9273 (ttt) REVERT: w 131 ARG cc_start: 0.8353 (mtm-85) cc_final: 0.8143 (mtm180) REVERT: w 137 ILE cc_start: 0.8276 (mt) cc_final: 0.8004 (mt) REVERT: w 152 MET cc_start: 0.7931 (mpm) cc_final: 0.7444 (ptt) REVERT: w 161 GLU cc_start: 0.8958 (mt-10) cc_final: 0.8637 (tm-30) REVERT: w 183 TYR cc_start: 0.7897 (m-80) cc_final: 0.7420 (m-80) REVERT: w 191 TYR cc_start: 0.8504 (m-80) cc_final: 0.7739 (t80) REVERT: w 193 TYR cc_start: 0.7395 (t80) cc_final: 0.7018 (t80) REVERT: w 251 ILE cc_start: 0.7152 (tt) cc_final: 0.6613 (pt) REVERT: w 263 PHE cc_start: 0.7456 (t80) cc_final: 0.7072 (t80) REVERT: w 299 PHE cc_start: 0.7448 (p90) cc_final: 0.6931 (p90) REVERT: w 303 ILE cc_start: 0.8463 (mt) cc_final: 0.7421 (mm) REVERT: w 330 LYS cc_start: 0.8860 (mttt) cc_final: 0.8606 (ptpp) REVERT: w 331 LEU cc_start: 0.9199 (mt) cc_final: 0.8874 (mm) REVERT: w 344 ASP cc_start: 0.7650 (t0) cc_final: 0.7371 (t0) REVERT: w 413 LEU cc_start: 0.8749 (mt) cc_final: 0.8360 (tp) outliers start: 10 outliers final: 0 residues processed: 3373 average time/residue: 1.5139 time to fit residues: 8548.8395 Evaluate side-chains 2251 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2249 time to evaluate : 6.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain s residue 10 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1104 random chunks: chunk 932 optimal weight: 30.0000 chunk 836 optimal weight: 40.0000 chunk 464 optimal weight: 20.0000 chunk 285 optimal weight: 20.0000 chunk 564 optimal weight: 10.0000 chunk 447 optimal weight: 10.0000 chunk 865 optimal weight: 4.9990 chunk 334 optimal weight: 9.9990 chunk 526 optimal weight: 20.0000 chunk 644 optimal weight: 20.0000 chunk 1002 optimal weight: 0.8980 overall best weight: 7.1792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 44 ASN C 89 ASN C 225 ASN C 238 ASN D 49 GLN D 150 GLN D 173 GLN E 156 ASN ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 28 ASN ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 47 HIS ** J 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 136 GLN K 29 HIS K 93 GLN M 3 GLN N 9 GLN N 23 ASN N 31 HIS N 107 ASN R 18 GLN R 43 ASN S 7 HIS S 9 HIS ** S 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 31 GLN S 40 ASN ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 42 HIS Y 58 ASN Z 19 HIS 2 6 GLN 3 27 ASN ** 3 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 35 GLN 5 57 ASN 5 88 HIS ** b 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 23 ASN b 145 ASN c 18 ASN ** c 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 189 HIS d 115 GLN ** d 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 163 GLN e 69 ASN ** e 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 134 ASN ** e 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 11 HIS f 52 ASN f 55 HIS h 3 GLN ** h 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 75 GLN ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 30 ASN i 36 GLN j 58 ASN ** k 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 13 HIS o 36 ASN o 45 HIS p 26 ASN ** p 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 8 GLN q 30 HIS r 30 ASN r 51 GLN ** s 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 156 HIS v 193 GLN v 248 HIS ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 279 HIS ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 296 ASN ** w 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 333 GLN ** w 370 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 445 GLN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8538 moved from start: 0.3469 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.117 164156 Z= 0.311 Angle : 0.720 13.983 244631 Z= 0.369 Chirality : 0.038 0.276 31108 Planarity : 0.006 0.074 13809 Dihedral : 23.546 179.046 79799 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 21.41 Ramachandran Plot: Outliers : 0.44 % Allowed : 8.52 % Favored : 91.04 % Rotamer: Outliers : 7.74 % Allowed : 19.31 % Favored : 72.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.36 % 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: -2.65 (0.09), residues: 6564 helix: -0.80 (0.11), residues: 2018 sheet: -1.70 (0.14), residues: 1123 loop : -2.42 (0.09), residues: 3423 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.003 TRP b 103 HIS 0.012 0.002 HIS b 14 PHE 0.058 0.003 PHE u 36 TYR 0.038 0.003 TYR w 503 ARG 0.013 0.001 ARG G 54 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2812 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 418 poor density : 2394 time to evaluate : 6.775 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: C 17 LYS cc_start: 0.8600 (mtmt) cc_final: 0.8351 (mtmt) REVERT: C 20 ASN cc_start: 0.9365 (t0) cc_final: 0.8520 (t0) REVERT: C 23 LEU cc_start: 0.9575 (mt) cc_final: 0.8817 (mt) REVERT: C 35 LYS cc_start: 0.9360 (ttpp) cc_final: 0.8292 (ptmm) REVERT: C 61 TYR cc_start: 0.8668 (t80) cc_final: 0.8432 (t80) REVERT: C 83 ASP cc_start: 0.9210 (m-30) cc_final: 0.8852 (m-30) REVERT: C 97 ASP cc_start: 0.6909 (p0) cc_final: 0.5645 (p0) REVERT: C 144 GLU cc_start: 0.8804 (mt-10) cc_final: 0.8458 (mt-10) REVERT: C 156 SER cc_start: 0.9396 (t) cc_final: 0.9105 (t) REVERT: C 159 THR cc_start: 0.9166 (m) cc_final: 0.8659 (p) REVERT: C 160 TYR cc_start: 0.9361 (p90) cc_final: 0.8999 (p90) REVERT: C 177 SER cc_start: 0.9297 (p) cc_final: 0.8984 (m) REVERT: C 179 GLU cc_start: 0.7065 (tt0) cc_final: 0.5376 (tt0) REVERT: C 184 GLU cc_start: 0.9099 (mm-30) cc_final: 0.8717 (mm-30) REVERT: C 187 CYS cc_start: 0.8171 (m) cc_final: 0.7945 (m) REVERT: C 237 ARG cc_start: 0.8545 (mtt180) cc_final: 0.8102 (mtt-85) REVERT: C 268 ARG cc_start: 0.8965 (mtp-110) cc_final: 0.8663 (ttp80) REVERT: D 11 MET cc_start: 0.8386 (mtp) cc_final: 0.8154 (mtp) REVERT: D 27 ILE cc_start: 0.9691 (mt) cc_final: 0.9460 (tp) REVERT: D 36 GLN cc_start: 0.8428 (tm-30) cc_final: 0.8025 (tm-30) REVERT: D 39 ASP cc_start: 0.9091 (t70) cc_final: 0.8376 (p0) REVERT: D 40 LEU cc_start: 0.9192 (OUTLIER) cc_final: 0.8692 (mt) REVERT: D 126 ASN cc_start: 0.9072 (m-40) cc_final: 0.8491 (m-40) REVERT: D 157 LYS cc_start: 0.9204 (ttmt) cc_final: 0.8814 (ttmm) REVERT: E 22 ASP cc_start: 0.8635 (t0) cc_final: 0.8265 (t0) REVERT: E 24 ASN cc_start: 0.8091 (t0) cc_final: 0.7652 (t0) REVERT: E 25 GLU cc_start: 0.8570 (tt0) cc_final: 0.8100 (tp30) REVERT: E 90 GLN cc_start: 0.8707 (pm20) cc_final: 0.8297 (pm20) REVERT: E 152 GLU cc_start: 0.8940 (tp30) cc_final: 0.8555 (tp30) REVERT: E 171 ASP cc_start: 0.8962 (t70) cc_final: 0.8654 (t70) REVERT: E 198 GLU cc_start: 0.9363 (tp30) cc_final: 0.9082 (tm-30) REVERT: F 6 TYR cc_start: 0.8830 (t80) cc_final: 0.8561 (t80) REVERT: F 37 MET cc_start: 0.7338 (ttm) cc_final: 0.6168 (tmm) REVERT: F 82 TYR cc_start: 0.8016 (t80) cc_final: 0.7536 (t80) REVERT: F 89 THR cc_start: 0.5752 (m) cc_final: 0.5094 (p) REVERT: F 90 LEU cc_start: 0.8581 (OUTLIER) cc_final: 0.8048 (pt) REVERT: F 98 PHE cc_start: 0.9140 (t80) cc_final: 0.8738 (t80) REVERT: F 113 PHE cc_start: 0.7844 (t80) cc_final: 0.7617 (t80) REVERT: F 114 ARG cc_start: 0.7404 (OUTLIER) cc_final: 0.7140 (ppt170) REVERT: F 151 LEU cc_start: 0.9470 (OUTLIER) cc_final: 0.9268 (tt) REVERT: F 154 THR cc_start: 0.9326 (m) cc_final: 0.8901 (p) REVERT: G 57 TYR cc_start: 0.8140 (m-10) cc_final: 0.7816 (m-10) REVERT: G 61 TRP cc_start: 0.8498 (m100) cc_final: 0.8013 (m100) REVERT: G 87 GLN cc_start: 0.7027 (tm-30) cc_final: 0.6726 (tm-30) REVERT: G 93 TYR cc_start: 0.8674 (m-10) cc_final: 0.7970 (m-80) REVERT: G 146 ASP cc_start: 0.8799 (t0) cc_final: 0.8472 (t0) REVERT: H 45 GLU cc_start: 0.9093 (mp0) cc_final: 0.8868 (mp0) REVERT: I 116 MET cc_start: 0.1823 (mmm) cc_final: 0.1401 (mmm) REVERT: J 13 ARG cc_start: 0.7914 (mtt90) cc_final: 0.7638 (mtt-85) REVERT: J 16 TYR cc_start: 0.8700 (m-80) cc_final: 0.7760 (m-80) REVERT: J 31 GLU cc_start: 0.8906 (tp30) cc_final: 0.8392 (tp30) REVERT: J 35 ARG cc_start: 0.9095 (mmt180) cc_final: 0.8592 (mmm-85) REVERT: J 55 ILE cc_start: 0.9352 (tp) cc_final: 0.9081 (tp) REVERT: J 71 ASP cc_start: 0.8940 (m-30) cc_final: 0.8512 (m-30) REVERT: J 80 HIS cc_start: 0.8251 (t70) cc_final: 0.7955 (t70) REVERT: J 92 MET cc_start: 0.8956 (tpp) cc_final: 0.8671 (tpp) REVERT: J 98 GLU cc_start: 0.8649 (mp0) cc_final: 0.8229 (pm20) REVERT: J 102 GLU cc_start: 0.8697 (mt-10) cc_final: 0.7585 (mp0) REVERT: J 118 MET cc_start: 0.8765 (ptp) cc_final: 0.8373 (mtp) REVERT: J 131 ASN cc_start: 0.8844 (t0) cc_final: 0.8478 (t0) REVERT: J 136 GLN cc_start: 0.8554 (OUTLIER) cc_final: 0.8202 (mp10) REVERT: J 140 LEU cc_start: 0.9281 (tp) cc_final: 0.8998 (tt) REVERT: K 17 ARG cc_start: 0.7613 (mtm-85) cc_final: 0.7110 (mtm-85) REVERT: K 24 VAL cc_start: 0.9441 (t) cc_final: 0.9234 (p) REVERT: K 25 LEU cc_start: 0.9126 (mt) cc_final: 0.8852 (mt) REVERT: K 28 SER cc_start: 0.8877 (p) cc_final: 0.8464 (m) REVERT: K 40 LYS cc_start: 0.9191 (ttmm) cc_final: 0.8934 (ttmm) REVERT: K 67 LYS cc_start: 0.9345 (tptp) cc_final: 0.8314 (tppp) REVERT: K 105 ARG cc_start: 0.8701 (mmm160) cc_final: 0.8431 (tpt90) REVERT: L 3 LEU cc_start: 0.9436 (tt) cc_final: 0.9194 (pp) REVERT: L 6 LEU cc_start: 0.9157 (mt) cc_final: 0.8938 (mm) REVERT: L 7 SER cc_start: 0.8345 (p) cc_final: 0.7584 (m) REVERT: L 21 ARG cc_start: 0.8359 (mmt-90) cc_final: 0.7206 (mpt180) REVERT: L 60 ARG cc_start: 0.8608 (mtp180) cc_final: 0.7653 (ptp90) REVERT: M 2 LEU cc_start: 0.9585 (mm) cc_final: 0.9180 (mm) REVERT: M 17 ASN cc_start: 0.8687 (t0) cc_final: 0.8301 (t0) REVERT: M 34 LYS cc_start: 0.9220 (ttmt) cc_final: 0.8914 (ttpp) REVERT: M 47 GLU cc_start: 0.9305 (mm-30) cc_final: 0.9086 (mm-30) REVERT: M 51 ARG cc_start: 0.8461 (mtm-85) cc_final: 0.7917 (mtm-85) REVERT: M 82 MET cc_start: 0.8948 (tpp) cc_final: 0.8406 (mmt) REVERT: M 110 GLU cc_start: 0.8565 (tm-30) cc_final: 0.7879 (tm-30) REVERT: M 111 GLU cc_start: 0.8996 (mp0) cc_final: 0.8281 (pp20) REVERT: M 115 GLU cc_start: 0.8908 (mm-30) cc_final: 0.8297 (mm-30) REVERT: M 128 THR cc_start: 0.9394 (p) cc_final: 0.9175 (t) REVERT: N 2 ARG cc_start: 0.8649 (OUTLIER) cc_final: 0.8370 (ptm-80) REVERT: N 6 SER cc_start: 0.8916 (OUTLIER) cc_final: 0.8703 (p) REVERT: N 18 GLN cc_start: 0.9386 (tt0) cc_final: 0.9058 (tm-30) REVERT: N 24 MET cc_start: 0.9299 (ttp) cc_final: 0.9041 (tpp) REVERT: N 43 GLU cc_start: 0.8636 (tp30) cc_final: 0.8353 (tp30) REVERT: N 73 ASN cc_start: 0.9002 (m-40) cc_final: 0.8734 (t0) REVERT: N 78 LYS cc_start: 0.9103 (tttm) cc_final: 0.8803 (ttpt) REVERT: N 82 GLU cc_start: 0.8733 (mp0) cc_final: 0.8477 (mp0) REVERT: N 94 TYR cc_start: 0.8243 (m-80) cc_final: 0.7902 (m-80) REVERT: N 102 PHE cc_start: 0.9413 (m-80) cc_final: 0.9192 (m-80) REVERT: N 107 ASN cc_start: 0.9215 (OUTLIER) cc_final: 0.8741 (t0) REVERT: N 110 MET cc_start: 0.8804 (mmm) cc_final: 0.8477 (mmm) REVERT: O 16 ARG cc_start: 0.9675 (mmt-90) cc_final: 0.9318 (mmm-85) REVERT: O 17 LYS cc_start: 0.9474 (tptm) cc_final: 0.9018 (tptp) REVERT: O 19 GLN cc_start: 0.9079 (pp30) cc_final: 0.8792 (pp30) REVERT: O 21 LEU cc_start: 0.9006 (mt) cc_final: 0.8430 (mt) REVERT: O 52 SER cc_start: 0.8766 (p) cc_final: 0.7973 (m) REVERT: O 56 LYS cc_start: 0.9164 (pttp) cc_final: 0.8826 (tppt) REVERT: O 76 LYS cc_start: 0.8889 (mmtt) cc_final: 0.7530 (mmpt) REVERT: O 83 LEU cc_start: 0.9131 (mt) cc_final: 0.8892 (mt) REVERT: O 98 GLN cc_start: 0.9099 (tp-100) cc_final: 0.8537 (tm-30) REVERT: O 104 GLN cc_start: 0.8950 (tt0) cc_final: 0.8423 (tp40) REVERT: O 108 ASP cc_start: 0.8808 (m-30) cc_final: 0.8011 (m-30) REVERT: P 20 ARG cc_start: 0.9208 (OUTLIER) cc_final: 0.8851 (ttm170) REVERT: P 23 ASP cc_start: 0.8748 (m-30) cc_final: 0.8519 (m-30) REVERT: P 24 THR cc_start: 0.9367 (m) cc_final: 0.8877 (p) REVERT: P 28 LYS cc_start: 0.9275 (mttt) cc_final: 0.9052 (mmmm) REVERT: P 30 TRP cc_start: 0.7776 (m100) cc_final: 0.6872 (m100) REVERT: P 39 LEU cc_start: 0.8637 (tp) cc_final: 0.7719 (tp) REVERT: P 82 SER cc_start: 0.8936 (m) cc_final: 0.8256 (p) REVERT: P 83 ILE cc_start: 0.9589 (mt) cc_final: 0.9380 (mm) REVERT: P 93 LYS cc_start: 0.8586 (ttmm) cc_final: 0.8363 (mttp) REVERT: Q 23 TYR cc_start: 0.8671 (m-10) cc_final: 0.8427 (m-10) REVERT: Q 35 PHE cc_start: 0.9506 (t80) cc_final: 0.9123 (t80) REVERT: Q 44 TYR cc_start: 0.8920 (m-80) cc_final: 0.8428 (m-80) REVERT: Q 48 ASP cc_start: 0.8111 (m-30) cc_final: 0.7574 (m-30) REVERT: Q 65 ASN cc_start: 0.8859 (t0) cc_final: 0.8587 (t0) REVERT: Q 80 ASN cc_start: 0.9216 (t0) cc_final: 0.8958 (t0) REVERT: Q 111 LYS cc_start: 0.9510 (OUTLIER) cc_final: 0.8733 (mtpt) REVERT: R 2 TYR cc_start: 0.8173 (p90) cc_final: 0.7620 (p90) REVERT: R 13 ARG cc_start: 0.8162 (tmm-80) cc_final: 0.7583 (ttt90) REVERT: R 21 ARG cc_start: 0.8808 (ttm170) cc_final: 0.8576 (ttm170) REVERT: R 22 LEU cc_start: 0.9380 (OUTLIER) cc_final: 0.8968 (pp) REVERT: R 31 GLU cc_start: 0.9238 (tp30) cc_final: 0.8991 (tp30) REVERT: R 34 GLU cc_start: 0.8800 (mm-30) cc_final: 0.8397 (mm-30) REVERT: R 48 LYS cc_start: 0.8498 (pttm) cc_final: 0.7855 (pttm) REVERT: R 85 LYS cc_start: 0.9290 (ttmt) cc_final: 0.8875 (mtpp) REVERT: S 72 THR cc_start: 0.9113 (p) cc_final: 0.8446 (p) REVERT: S 77 ASP cc_start: 0.9177 (p0) cc_final: 0.8525 (p0) REVERT: S 92 ARG cc_start: 0.8793 (ttp80) cc_final: 0.8095 (ttp80) REVERT: S 94 ASP cc_start: 0.8540 (m-30) cc_final: 0.8292 (m-30) REVERT: T 1 MET cc_start: 0.4544 (ptm) cc_final: 0.2407 (mtt) REVERT: T 47 VAL cc_start: 0.9662 (t) cc_final: 0.9455 (p) REVERT: T 48 GLN cc_start: 0.9350 (mm110) cc_final: 0.9047 (mm-40) REVERT: T 54 GLU cc_start: 0.8774 (mp0) cc_final: 0.8369 (pm20) REVERT: T 61 LEU cc_start: 0.8456 (pp) cc_final: 0.8219 (pp) REVERT: U 17 ASP cc_start: 0.8445 (m-30) cc_final: 0.7873 (m-30) REVERT: U 20 LYS cc_start: 0.9179 (mttm) cc_final: 0.8214 (mtpt) REVERT: U 40 LEU cc_start: 0.8980 (mm) cc_final: 0.8506 (mm) REVERT: U 59 GLU cc_start: 0.9180 (tp30) cc_final: 0.8569 (mm-30) REVERT: U 65 GLN cc_start: 0.8858 (mm110) cc_final: 0.8644 (mt0) REVERT: V 2 PHE cc_start: 0.5719 (m-10) cc_final: 0.5354 (p90) REVERT: V 60 VAL cc_start: 0.9296 (t) cc_final: 0.9075 (t) REVERT: V 71 LYS cc_start: 0.9315 (mmmt) cc_final: 0.9082 (mmmt) REVERT: V 87 GLN cc_start: 0.8584 (mt0) cc_final: 0.8382 (mp10) REVERT: W 10 ARG cc_start: 0.8226 (mpp80) cc_final: 0.7909 (mpp80) REVERT: W 16 ARG cc_start: 0.9134 (mmt90) cc_final: 0.8123 (mtt90) REVERT: W 56 PHE cc_start: 0.9288 (p90) cc_final: 0.8942 (p90) REVERT: W 58 LYS cc_start: 0.9342 (mtpt) cc_final: 0.8959 (mtpp) REVERT: W 62 LYS cc_start: 0.8715 (OUTLIER) cc_final: 0.8476 (mmmm) REVERT: W 64 LYS cc_start: 0.9014 (tptm) cc_final: 0.8789 (ttpp) REVERT: X 15 ASN cc_start: 0.8388 (m-40) cc_final: 0.7777 (m110) REVERT: X 25 LYS cc_start: 0.8887 (mmmm) cc_final: 0.8566 (mmmm) REVERT: X 36 ARG cc_start: 0.9285 (ttp-110) cc_final: 0.8819 (ptm-80) REVERT: X 44 ARG cc_start: 0.8999 (ptm-80) cc_final: 0.8726 (ptm-80) REVERT: X 69 GLU cc_start: 0.9374 (tp30) cc_final: 0.9135 (tp30) REVERT: X 70 LEU cc_start: 0.9527 (OUTLIER) cc_final: 0.9177 (mm) REVERT: X 75 GLU cc_start: 0.8993 (tp30) cc_final: 0.8177 (tp30) REVERT: Y 13 GLU cc_start: 0.9181 (pp20) cc_final: 0.8947 (pp20) REVERT: Y 20 ASN cc_start: 0.9510 (m-40) cc_final: 0.9271 (m110) REVERT: Y 54 LYS cc_start: 0.9635 (ttmm) cc_final: 0.9419 (ttmm) REVERT: Y 60 LYS cc_start: 0.8864 (mmmm) cc_final: 0.8582 (mtmt) REVERT: Z 5 LYS cc_start: 0.9108 (mtpp) cc_final: 0.8847 (mmtp) REVERT: Z 38 GLU cc_start: 0.8917 (mp0) cc_final: 0.8689 (mp0) REVERT: 0 18 HIS cc_start: 0.8683 (m-70) cc_final: 0.8339 (m-70) REVERT: 0 35 GLU cc_start: 0.9044 (mp0) cc_final: 0.8795 (mp0) REVERT: 1 24 LYS cc_start: 0.9268 (tmmt) cc_final: 0.8890 (tmmt) REVERT: 1 39 ASP cc_start: 0.9062 (t0) cc_final: 0.8716 (t0) REVERT: 2 6 GLN cc_start: 0.8583 (mt0) cc_final: 0.8145 (mt0) REVERT: 2 8 SER cc_start: 0.9424 (t) cc_final: 0.9100 (p) REVERT: 2 11 LYS cc_start: 0.9419 (mtmt) cc_final: 0.8871 (ttmt) REVERT: 2 13 ASN cc_start: 0.9560 (m-40) cc_final: 0.8871 (m-40) REVERT: 2 15 SER cc_start: 0.9638 (t) cc_final: 0.9348 (p) REVERT: 2 26 ASN cc_start: 0.9411 (m-40) cc_final: 0.8957 (m-40) REVERT: 2 29 GLN cc_start: 0.9115 (mt0) cc_final: 0.8403 (mt0) REVERT: 3 2 LYS cc_start: 0.8851 (ptpt) cc_final: 0.8479 (pttt) REVERT: 3 12 ARG cc_start: 0.8717 (mtm-85) cc_final: 0.8174 (mtt90) REVERT: 3 49 VAL cc_start: 0.9622 (t) cc_final: 0.9397 (p) REVERT: 3 63 TYR cc_start: 0.7622 (m-80) cc_final: 0.7292 (m-80) REVERT: 4 13 ASN cc_start: 0.9490 (m110) cc_final: 0.9127 (m110) REVERT: 4 15 LYS cc_start: 0.9176 (mmtp) cc_final: 0.8803 (mmtm) REVERT: 4 22 VAL cc_start: 0.8859 (t) cc_final: 0.8340 (t) REVERT: 4 34 LYS cc_start: 0.9547 (pttt) cc_final: 0.9316 (pttp) REVERT: 5 1 MET cc_start: 0.5282 (tmm) cc_final: 0.4315 (tmm) REVERT: b 23 ASN cc_start: 0.8896 (t0) cc_final: 0.8696 (t0) REVERT: b 56 LEU cc_start: 0.9199 (mt) cc_final: 0.8983 (mt) REVERT: b 102 ASN cc_start: 0.7877 (t0) cc_final: 0.7283 (t0) REVERT: b 104 LYS cc_start: 0.9168 (mmmm) cc_final: 0.8925 (tppt) REVERT: b 130 LYS cc_start: 0.9140 (OUTLIER) cc_final: 0.8819 (pttt) REVERT: b 135 MET cc_start: 0.8803 (mmm) cc_final: 0.8507 (mmm) REVERT: c 18 ASN cc_start: 0.8768 (m110) cc_final: 0.8547 (m110) REVERT: c 19 SER cc_start: 0.9215 (m) cc_final: 0.8774 (p) REVERT: c 45 GLU cc_start: 0.8659 (tt0) cc_final: 0.8159 (pt0) REVERT: c 66 THR cc_start: 0.8480 (m) cc_final: 0.8230 (p) REVERT: c 109 GLU cc_start: 0.9220 (mm-30) cc_final: 0.8845 (mt-10) REVERT: c 118 SER cc_start: 0.9489 (t) cc_final: 0.9210 (p) REVERT: c 149 LYS cc_start: 0.8947 (ttmt) cc_final: 0.8345 (tttp) REVERT: c 151 GLU cc_start: 0.8894 (tt0) cc_final: 0.8267 (tm-30) REVERT: c 153 SER cc_start: 0.9167 (m) cc_final: 0.8191 (t) REVERT: c 177 LEU cc_start: 0.9724 (mt) cc_final: 0.9450 (mt) REVERT: c 182 ASP cc_start: 0.8645 (t0) cc_final: 0.8392 (t0) REVERT: c 200 TRP cc_start: 0.8994 (m-90) cc_final: 0.8547 (m-90) REVERT: d 3 TYR cc_start: 0.8747 (t80) cc_final: 0.8505 (t80) REVERT: d 66 VAL cc_start: 0.8989 (t) cc_final: 0.8118 (p) REVERT: d 87 GLU cc_start: 0.9270 (OUTLIER) cc_final: 0.8441 (pm20) REVERT: d 88 ASN cc_start: 0.8871 (m-40) cc_final: 0.8234 (m-40) REVERT: d 102 TYR cc_start: 0.8626 (t80) cc_final: 0.8287 (t80) REVERT: d 140 ASP cc_start: 0.7177 (m-30) cc_final: 0.6848 (m-30) REVERT: d 169 TRP cc_start: 0.9045 (p90) cc_final: 0.8501 (p90) REVERT: e 13 LYS cc_start: 0.8600 (ptmm) cc_final: 0.8390 (ptmm) REVERT: e 42 ASN cc_start: 0.9281 (t0) cc_final: 0.8971 (m110) REVERT: e 54 GLU cc_start: 0.8877 (OUTLIER) cc_final: 0.8537 (mp0) REVERT: e 69 ASN cc_start: 0.9138 (t0) cc_final: 0.8771 (t0) REVERT: e 95 MET cc_start: 0.8610 (ptm) cc_final: 0.7719 (ppp) REVERT: e 96 GLN cc_start: 0.8886 (tt0) cc_final: 0.8555 (mt0) REVERT: e 104 ILE cc_start: 0.9327 (tp) cc_final: 0.9081 (mm) REVERT: e 131 ASN cc_start: 0.8379 (t0) cc_final: 0.8009 (m110) REVERT: f 6 ILE cc_start: 0.8829 (mm) cc_final: 0.8540 (mm) REVERT: f 56 LYS cc_start: 0.8261 (mmmm) cc_final: 0.7976 (mmmm) REVERT: f 62 MET cc_start: 0.8865 (ttm) cc_final: 0.8645 (mtt) REVERT: f 75 GLU cc_start: 0.9609 (mm-30) cc_final: 0.9299 (mp0) REVERT: g 27 ASN cc_start: 0.9321 (m-40) cc_final: 0.8790 (t0) REVERT: g 30 MET cc_start: 0.8223 (ttp) cc_final: 0.7807 (ttp) REVERT: g 36 SER cc_start: 0.9208 (m) cc_final: 0.8428 (p) REVERT: g 102 TRP cc_start: 0.9391 (m-10) cc_final: 0.9033 (m-10) REVERT: h 4 ASP cc_start: 0.8390 (t0) cc_final: 0.7513 (t0) REVERT: h 14 ARG cc_start: 0.9281 (ttm110) cc_final: 0.8586 (ttp-170) REVERT: h 74 ILE cc_start: 0.9034 (pt) cc_final: 0.8778 (pt) REVERT: h 76 ARG cc_start: 0.8423 (tpt170) cc_final: 0.7957 (tpt90) REVERT: h 87 ARG cc_start: 0.8484 (tpp80) cc_final: 0.8278 (tpp80) REVERT: h 104 SER cc_start: 0.8954 (t) cc_final: 0.8656 (p) REVERT: h 110 MET cc_start: 0.8074 (ptp) cc_final: 0.7682 (ptp) REVERT: h 116 ARG cc_start: 0.8990 (mmt90) cc_final: 0.8742 (mmt180) REVERT: h 125 ILE cc_start: 0.9228 (mt) cc_final: 0.8900 (mt) REVERT: i 24 ASN cc_start: 0.9527 (t0) cc_final: 0.9219 (t0) REVERT: i 41 GLU cc_start: 0.7226 (mp0) cc_final: 0.6744 (mp0) REVERT: i 113 LYS cc_start: 0.7975 (tptp) cc_final: 0.7020 (tptp) REVERT: j 42 LEU cc_start: 0.8258 (mt) cc_final: 0.8010 (mt) REVERT: j 63 ASP cc_start: 0.7978 (m-30) cc_final: 0.7651 (t0) REVERT: j 65 TYR cc_start: 0.9060 (m-80) cc_final: 0.8047 (m-10) REVERT: j 69 THR cc_start: 0.8770 (OUTLIER) cc_final: 0.8469 (p) REVERT: j 75 ASP cc_start: 0.7678 (m-30) cc_final: 0.7295 (m-30) REVERT: k 30 ILE cc_start: 0.8989 (mm) cc_final: 0.8597 (tp) REVERT: k 49 SER cc_start: 0.8467 (m) cc_final: 0.7633 (m) REVERT: k 60 PHE cc_start: 0.9618 (t80) cc_final: 0.9299 (t80) REVERT: k 76 TYR cc_start: 0.9044 (m-10) cc_final: 0.8684 (m-10) REVERT: l 29 LYS cc_start: 0.8261 (mmmt) cc_final: 0.8025 (tptt) REVERT: l 32 VAL cc_start: 0.9433 (t) cc_final: 0.9170 (p) REVERT: l 53 ARG cc_start: 0.8898 (mmm-85) cc_final: 0.8141 (mmm-85) REVERT: m 16 ILE cc_start: 0.8903 (mp) cc_final: 0.8377 (mm) REVERT: m 68 LEU cc_start: 0.9395 (mt) cc_final: 0.9103 (mt) REVERT: m 74 MET cc_start: 0.9429 (mtm) cc_final: 0.9189 (ptp) REVERT: m 80 MET cc_start: 0.8805 (ttm) cc_final: 0.8287 (tmm) REVERT: m 99 GLN cc_start: 0.8481 (mp10) cc_final: 0.7901 (mp10) REVERT: m 102 LYS cc_start: 0.9474 (tttt) cc_final: 0.9067 (tttm) REVERT: n 2 LYS cc_start: 0.7700 (tptm) cc_final: 0.7190 (tptm) REVERT: n 3 GLN cc_start: 0.8952 (mm110) cc_final: 0.8676 (mm-40) REVERT: n 6 LYS cc_start: 0.8894 (mtmm) cc_final: 0.8462 (mtmm) REVERT: n 15 LEU cc_start: 0.9287 (tt) cc_final: 0.8937 (tt) REVERT: n 18 LYS cc_start: 0.8982 (tttm) cc_final: 0.8456 (ttpp) REVERT: n 22 LYS cc_start: 0.8710 (ptpp) cc_final: 0.8331 (pptt) REVERT: n 30 ILE cc_start: 0.8550 (mt) cc_final: 0.8192 (mt) REVERT: n 43 ASN cc_start: 0.9196 (m110) cc_final: 0.8621 (p0) REVERT: n 76 LYS cc_start: 0.9476 (tptm) cc_final: 0.9032 (tppt) REVERT: n 86 GLU cc_start: 0.9219 (tp30) cc_final: 0.8599 (tp30) REVERT: n 98 LYS cc_start: 0.9052 (mtpp) cc_final: 0.8825 (mtpt) REVERT: o 2 LEU cc_start: 0.9223 (mm) cc_final: 0.8701 (mp) REVERT: o 20 ASP cc_start: 0.8758 (t70) cc_final: 0.8379 (t0) REVERT: o 25 GLU cc_start: 0.8991 (mp0) cc_final: 0.8525 (mp0) REVERT: o 34 GLN cc_start: 0.9136 (tp-100) cc_final: 0.8667 (tp-100) REVERT: o 48 ASP cc_start: 0.8278 (t0) cc_final: 0.7942 (t0) REVERT: o 63 ARG cc_start: 0.9036 (tpm170) cc_final: 0.8593 (tpm170) REVERT: o 67 ASP cc_start: 0.9025 (t70) cc_final: 0.8714 (t70) REVERT: o 84 LEU cc_start: 0.9369 (OUTLIER) cc_final: 0.9106 (mp) REVERT: p 12 LYS cc_start: 0.8829 (ttpt) cc_final: 0.8303 (tttt) REVERT: p 31 ARG cc_start: 0.9123 (tmm-80) cc_final: 0.8703 (tmm-80) REVERT: q 5 ARG cc_start: 0.8232 (ptm160) cc_final: 0.7799 (mtp85) REVERT: q 35 LYS cc_start: 0.8862 (tttt) cc_final: 0.8601 (tptt) REVERT: q 59 GLU cc_start: 0.8618 (mm-30) cc_final: 0.8136 (mp0) REVERT: q 71 SER cc_start: 0.9493 (OUTLIER) cc_final: 0.8579 (t) REVERT: r 37 LYS cc_start: 0.9540 (mtpt) cc_final: 0.9236 (mtpp) REVERT: r 50 TYR cc_start: 0.8427 (m-80) cc_final: 0.8183 (m-80) REVERT: r 53 GLN cc_start: 0.9410 (mt0) cc_final: 0.9126 (mt0) REVERT: r 67 LEU cc_start: 0.9309 (mt) cc_final: 0.9000 (mp) REVERT: s 9 PHE cc_start: 0.8428 (t80) cc_final: 0.7872 (t80) REVERT: s 23 GLU cc_start: 0.8794 (mm-30) cc_final: 0.8558 (mm-30) REVERT: s 54 ARG cc_start: 0.9139 (ptt-90) cc_final: 0.8521 (ptt180) REVERT: s 57 VAL cc_start: 0.9559 (m) cc_final: 0.9197 (p) REVERT: t 4 LYS cc_start: 0.8684 (mmmm) cc_final: 0.8059 (tppt) REVERT: t 11 ILE cc_start: 0.9236 (pt) cc_final: 0.8955 (tp) REVERT: t 14 GLU cc_start: 0.9373 (mm-30) cc_final: 0.8954 (tm-30) REVERT: t 15 LYS cc_start: 0.9432 (ttmm) cc_final: 0.9128 (ttpp) REVERT: t 70 LYS cc_start: 0.7955 (tttp) cc_final: 0.7419 (tttp) REVERT: t 73 ARG cc_start: 0.9384 (ttp-110) cc_final: 0.9142 (ttp-170) REVERT: t 75 LYS cc_start: 0.8851 (ptmt) cc_final: 0.8183 (ptpt) REVERT: t 81 GLN cc_start: 0.9530 (mm110) cc_final: 0.9320 (tp-100) REVERT: u 44 ARG cc_start: 0.8640 (tpp-160) cc_final: 0.8268 (tpp-160) REVERT: u 46 ARG cc_start: 0.8467 (tpp80) cc_final: 0.8077 (tpp80) REVERT: v 134 MET cc_start: 0.8974 (tpp) cc_final: 0.8688 (tpp) REVERT: v 147 GLU cc_start: 0.6863 (pp20) cc_final: 0.6517 (pp20) REVERT: v 177 PHE cc_start: 0.9312 (m-80) cc_final: 0.8939 (m-80) REVERT: v 206 MET cc_start: 0.9162 (mmm) cc_final: 0.8575 (mmm) REVERT: v 211 ASP cc_start: 0.8437 (p0) cc_final: 0.7728 (p0) REVERT: v 221 ASP cc_start: 0.9330 (m-30) cc_final: 0.9081 (t0) REVERT: v 222 LEU cc_start: 0.9126 (mt) cc_final: 0.8881 (mt) REVERT: v 242 SER cc_start: 0.8291 (p) cc_final: 0.7628 (p) REVERT: v 282 GLU cc_start: 0.8507 (pp20) cc_final: 0.8064 (pp20) REVERT: v 287 GLN cc_start: 0.9149 (OUTLIER) cc_final: 0.8864 (pp30) REVERT: v 288 GLN cc_start: 0.9588 (mm110) cc_final: 0.9310 (mm110) REVERT: v 290 GLU cc_start: 0.9518 (tp30) cc_final: 0.8713 (tp30) REVERT: v 292 SER cc_start: 0.9051 (p) cc_final: 0.8702 (p) REVERT: v 296 ASN cc_start: 0.8990 (m110) cc_final: 0.8529 (m110) REVERT: v 310 TYR cc_start: 0.9383 (m-80) cc_final: 0.8985 (m-80) REVERT: v 319 ASP cc_start: 0.8715 (m-30) cc_final: 0.8157 (t70) REVERT: v 333 MET cc_start: 0.8872 (mmm) cc_final: 0.8671 (mmm) REVERT: v 342 GLU cc_start: 0.9419 (mt-10) cc_final: 0.9196 (tm-30) REVERT: v 346 GLN cc_start: 0.9252 (mt0) cc_final: 0.8874 (tt0) REVERT: w 16 PHE cc_start: 0.8057 (m-80) cc_final: 0.7565 (m-80) REVERT: w 75 MET cc_start: 0.7319 (mpp) cc_final: 0.6993 (mpp) REVERT: w 100 TYR cc_start: 0.9019 (m-80) cc_final: 0.8774 (m-80) REVERT: w 124 ARG cc_start: 0.9154 (mmm160) cc_final: 0.8913 (tpp-160) REVERT: w 127 MET cc_start: 0.9561 (mmm) cc_final: 0.8980 (ttt) REVERT: w 162 LEU cc_start: 0.8027 (mt) cc_final: 0.6974 (mt) REVERT: w 183 TYR cc_start: 0.7826 (m-80) cc_final: 0.7396 (m-80) REVERT: w 191 TYR cc_start: 0.8414 (m-80) cc_final: 0.8080 (m-80) REVERT: w 193 TYR cc_start: 0.7218 (t80) cc_final: 0.6721 (t80) REVERT: w 252 THR cc_start: 0.8830 (p) cc_final: 0.8611 (p) REVERT: w 358 GLU cc_start: 0.8529 (pm20) cc_final: 0.8057 (mm-30) REVERT: w 410 LYS cc_start: 0.9003 (mmmt) cc_final: 0.8571 (mtmt) REVERT: w 418 GLN cc_start: 0.8963 (OUTLIER) cc_final: 0.8546 (mm-40) REVERT: w 428 PHE cc_start: 0.9365 (m-80) cc_final: 0.8971 (m-80) REVERT: w 444 LEU cc_start: 0.8184 (mt) cc_final: 0.7898 (mm) REVERT: w 454 LYS cc_start: 0.7360 (mtpt) cc_final: 0.6793 (ttpt) REVERT: w 504 ILE cc_start: 0.7078 (OUTLIER) cc_final: 0.6185 (mt) outliers start: 418 outliers final: 237 residues processed: 2577 average time/residue: 1.4730 time to fit residues: 6535.2628 Evaluate side-chains 2368 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 2109 time to evaluate : 6.497 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 3 VAL Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 249 VAL Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 264 LYS Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 172 VAL Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain E residue 169 VAL Chi-restraints excluded: chain E residue 175 ILE Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 66 ILE Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 148 VAL Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain H residue 12 LEU Chi-restraints excluded: chain H residue 15 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 117 LEU Chi-restraints excluded: chain H residue 127 GLU Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 45 THR Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 136 GLN Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 84 CYS Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 127 VAL Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 30 SER Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 42 THR Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain M residue 135 VAL Chi-restraints excluded: chain N residue 2 ARG Chi-restraints excluded: chain N residue 6 SER Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 47 VAL Chi-restraints excluded: chain N residue 52 ILE Chi-restraints excluded: chain N residue 107 ASN Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 60 GLU Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 20 ARG Chi-restraints excluded: chain P residue 29 VAL Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 28 SER Chi-restraints excluded: chain Q residue 58 GLN Chi-restraints excluded: chain Q residue 111 LYS Chi-restraints excluded: chain R residue 7 SER Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 25 LEU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain R residue 66 HIS Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 67 ASP Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 53 GLN Chi-restraints excluded: chain U residue 71 ILE Chi-restraints excluded: chain W residue 27 VAL Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Z residue 11 SER Chi-restraints excluded: chain Z residue 24 LEU Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 21 LEU Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 16 THR Chi-restraints excluded: chain 1 residue 26 LYS Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 2 residue 9 VAL Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 33 THR Chi-restraints excluded: chain 4 residue 3 VAL Chi-restraints excluded: chain 5 residue 24 SER Chi-restraints excluded: chain 5 residue 57 ASN Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain b residue 35 ASN Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 93 HIS Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 130 LYS Chi-restraints excluded: chain b residue 137 THR Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 123 LEU Chi-restraints excluded: chain c residue 148 ILE Chi-restraints excluded: chain c residue 197 VAL Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 72 ARG Chi-restraints excluded: chain d residue 84 ASN Chi-restraints excluded: chain d residue 87 GLU Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 20 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 113 VAL Chi-restraints excluded: chain e residue 133 ILE Chi-restraints excluded: chain f residue 52 ASN Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 44 SER Chi-restraints excluded: chain g residue 49 LEU Chi-restraints excluded: chain g residue 82 SER Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 93 LYS Chi-restraints excluded: chain h residue 94 VAL Chi-restraints excluded: chain h residue 95 MET Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain i residue 26 LYS Chi-restraints excluded: chain i residue 36 GLN Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 96 GLU Chi-restraints excluded: chain i residue 115 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 53 ILE Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 57 SER Chi-restraints excluded: chain k residue 58 THR Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 94 SER Chi-restraints excluded: chain k residue 106 ILE Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 109 ILE Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain l residue 48 LEU Chi-restraints excluded: chain l residue 51 VAL Chi-restraints excluded: chain l residue 62 VAL Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain m residue 19 THR Chi-restraints excluded: chain m residue 29 SER Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 47 LEU Chi-restraints excluded: chain m residue 48 SER Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain m residue 107 THR Chi-restraints excluded: chain n residue 46 LEU Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 65 LEU Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 66 THR Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain q residue 12 VAL Chi-restraints excluded: chain q residue 14 ASP Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 69 THR Chi-restraints excluded: chain q residue 71 SER Chi-restraints excluded: chain q residue 74 LEU Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 17 ARG Chi-restraints excluded: chain t residue 24 ARG Chi-restraints excluded: chain t residue 38 ILE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain u residue 42 THR Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 107 ASP Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 272 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 287 GLN Chi-restraints excluded: chain v residue 321 ARG Chi-restraints excluded: chain w residue 34 LEU Chi-restraints excluded: chain w residue 84 VAL Chi-restraints excluded: chain w residue 187 LYS Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 315 VAL Chi-restraints excluded: chain w residue 340 VAL Chi-restraints excluded: chain w residue 369 ASN Chi-restraints excluded: chain w residue 409 GLN Chi-restraints excluded: chain w residue 417 VAL Chi-restraints excluded: chain w residue 418 GLN Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 504 ILE Chi-restraints excluded: chain w residue 506 THR Chi-restraints excluded: chain w residue 510 ASN Chi-restraints excluded: chain w residue 516 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1104 random chunks: chunk 557 optimal weight: 0.1980 chunk 311 optimal weight: 3.9990 chunk 834 optimal weight: 10.0000 chunk 682 optimal weight: 20.0000 chunk 276 optimal weight: 20.0000 chunk 1004 optimal weight: 10.0000 chunk 1084 optimal weight: 8.9990 chunk 894 optimal weight: 10.0000 chunk 995 optimal weight: 7.9990 chunk 342 optimal weight: 20.0000 chunk 805 optimal weight: 10.0000 overall best weight: 6.2390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 92 HIS ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 29 HIS L 54 GLN N 107 ASN Q 36 GLN ** S 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 31 GLN S 57 ASN ** U 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 16 ASN 0 3 GLN ** 3 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 2 GLN ** c 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 134 ASN ** e 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 27 ASN ** h 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 75 GLN k 28 ASN ** l 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 28 GLN l 72 ASN p 18 GLN p 26 ASN ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 156 HIS v 193 GLN v 248 HIS ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 370 HIS ** w 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 15 HIS Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8607 moved from start: 0.4355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.090 164156 Z= 0.263 Angle : 0.639 17.075 244631 Z= 0.329 Chirality : 0.036 0.427 31108 Planarity : 0.005 0.093 13809 Dihedral : 23.573 178.484 79795 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 19.17 Ramachandran Plot: Outliers : 0.29 % Allowed : 8.79 % Favored : 90.92 % Rotamer: Outliers : 7.65 % Allowed : 22.61 % Favored : 69.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.31 % 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: -2.13 (0.10), residues: 6564 helix: -0.18 (0.11), residues: 2054 sheet: -1.40 (0.15), residues: 1102 loop : -2.25 (0.10), residues: 3408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP b 95 HIS 0.033 0.002 HIS z 15 PHE 0.039 0.002 PHE u 36 TYR 0.024 0.002 TYR F 6 ARG 0.020 0.001 ARG X 71 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2660 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 413 poor density : 2247 time to evaluate : 6.699 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: C 20 ASN cc_start: 0.9347 (t0) cc_final: 0.8600 (t0) REVERT: C 23 LEU cc_start: 0.9572 (mt) cc_final: 0.8984 (mt) REVERT: C 50 THR cc_start: 0.9556 (m) cc_final: 0.9322 (p) REVERT: C 83 ASP cc_start: 0.9278 (m-30) cc_final: 0.9019 (m-30) REVERT: C 97 ASP cc_start: 0.7416 (p0) cc_final: 0.6576 (p0) REVERT: C 144 GLU cc_start: 0.8769 (mt-10) cc_final: 0.8318 (mt-10) REVERT: C 156 SER cc_start: 0.9384 (t) cc_final: 0.9133 (t) REVERT: C 159 THR cc_start: 0.9176 (m) cc_final: 0.8723 (p) REVERT: C 177 SER cc_start: 0.9341 (p) cc_final: 0.9118 (m) REVERT: C 179 GLU cc_start: 0.6760 (tt0) cc_final: 0.5405 (tt0) REVERT: C 184 GLU cc_start: 0.9139 (mm-30) cc_final: 0.8754 (mm-30) REVERT: C 187 CYS cc_start: 0.8075 (m) cc_final: 0.7727 (m) REVERT: C 224 MET cc_start: 0.8769 (mmm) cc_final: 0.8475 (mmt) REVERT: C 237 ARG cc_start: 0.8707 (mtt180) cc_final: 0.8083 (mtt-85) REVERT: C 268 ARG cc_start: 0.8927 (mtp-110) cc_final: 0.8620 (ttp80) REVERT: D 27 ILE cc_start: 0.9717 (mt) cc_final: 0.9450 (tp) REVERT: D 39 ASP cc_start: 0.9013 (t70) cc_final: 0.8614 (t70) REVERT: D 84 LEU cc_start: 0.9301 (mp) cc_final: 0.9055 (mp) REVERT: D 94 GLN cc_start: 0.8839 (tt0) cc_final: 0.8302 (pt0) REVERT: D 125 TRP cc_start: 0.9510 (m100) cc_final: 0.8802 (m100) REVERT: D 126 ASN cc_start: 0.8955 (m-40) cc_final: 0.8403 (m-40) REVERT: D 157 LYS cc_start: 0.9264 (ttmt) cc_final: 0.9053 (ttmm) REVERT: E 1 MET cc_start: 0.8468 (tpt) cc_final: 0.7844 (mtp) REVERT: E 22 ASP cc_start: 0.8771 (t0) cc_final: 0.8280 (t0) REVERT: E 24 ASN cc_start: 0.8286 (t0) cc_final: 0.7875 (t0) REVERT: E 25 GLU cc_start: 0.8568 (tt0) cc_final: 0.8098 (tp30) REVERT: E 90 GLN cc_start: 0.8722 (pm20) cc_final: 0.8445 (pm20) REVERT: E 95 LYS cc_start: 0.9399 (OUTLIER) cc_final: 0.9047 (tmtt) REVERT: E 97 ASN cc_start: 0.8290 (OUTLIER) cc_final: 0.7955 (t0) REVERT: E 115 GLN cc_start: 0.9392 (tm-30) cc_final: 0.9099 (tm-30) REVERT: E 152 GLU cc_start: 0.8932 (tp30) cc_final: 0.8552 (tp30) REVERT: E 188 MET cc_start: 0.9136 (ttm) cc_final: 0.8922 (ttm) REVERT: E 198 GLU cc_start: 0.9360 (tp30) cc_final: 0.9122 (tm-30) REVERT: F 18 GLU cc_start: 0.8890 (mt-10) cc_final: 0.8589 (mt-10) REVERT: F 37 MET cc_start: 0.7563 (ttm) cc_final: 0.6124 (tmm) REVERT: F 82 TYR cc_start: 0.7805 (t80) cc_final: 0.7415 (t80) REVERT: F 89 THR cc_start: 0.5945 (m) cc_final: 0.5251 (p) REVERT: F 90 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8319 (pt) REVERT: F 98 PHE cc_start: 0.9239 (t80) cc_final: 0.8795 (t80) REVERT: F 149 ARG cc_start: 0.7007 (ptt90) cc_final: 0.6587 (ptt-90) REVERT: G 41 GLU cc_start: 0.8058 (tm-30) cc_final: 0.7841 (tm-30) REVERT: G 47 ASN cc_start: 0.9050 (m-40) cc_final: 0.8754 (p0) REVERT: G 57 TYR cc_start: 0.8000 (m-80) cc_final: 0.7627 (m-10) REVERT: G 61 TRP cc_start: 0.8403 (m100) cc_final: 0.7757 (m100) REVERT: G 74 MET cc_start: 0.7139 (ttp) cc_final: 0.6893 (ttt) REVERT: G 87 GLN cc_start: 0.7419 (tm-30) cc_final: 0.7105 (tm-30) REVERT: G 146 ASP cc_start: 0.8792 (t0) cc_final: 0.8458 (t0) REVERT: H 8 LYS cc_start: 0.8866 (tptp) cc_final: 0.8586 (tptp) REVERT: I 116 MET cc_start: 0.2322 (mmm) cc_final: 0.1957 (mmm) REVERT: J 13 ARG cc_start: 0.7922 (mtt90) cc_final: 0.7095 (mtt-85) REVERT: J 16 TYR cc_start: 0.8731 (m-80) cc_final: 0.7761 (m-80) REVERT: J 67 ASN cc_start: 0.8160 (OUTLIER) cc_final: 0.7149 (p0) REVERT: J 71 ASP cc_start: 0.9035 (m-30) cc_final: 0.8338 (m-30) REVERT: J 91 GLU cc_start: 0.9000 (OUTLIER) cc_final: 0.8779 (tm-30) REVERT: J 92 MET cc_start: 0.9016 (tpp) cc_final: 0.8740 (tpp) REVERT: J 96 ARG cc_start: 0.8953 (mmm160) cc_final: 0.8683 (mmm160) REVERT: J 98 GLU cc_start: 0.8684 (mp0) cc_final: 0.8370 (pm20) REVERT: J 102 GLU cc_start: 0.8736 (mt-10) cc_final: 0.7546 (mp0) REVERT: J 108 MET cc_start: 0.8331 (tpp) cc_final: 0.8083 (mmm) REVERT: J 118 MET cc_start: 0.8783 (ptp) cc_final: 0.8514 (mtp) REVERT: J 131 ASN cc_start: 0.8968 (t0) cc_final: 0.8502 (t0) REVERT: J 136 GLN cc_start: 0.7836 (mp10) cc_final: 0.7471 (mp10) REVERT: J 140 LEU cc_start: 0.9188 (tp) cc_final: 0.8903 (tt) REVERT: K 17 ARG cc_start: 0.7973 (mtm-85) cc_final: 0.6302 (mtm-85) REVERT: K 25 LEU cc_start: 0.9216 (mt) cc_final: 0.8996 (mt) REVERT: K 28 SER cc_start: 0.8971 (p) cc_final: 0.8483 (m) REVERT: K 45 GLU cc_start: 0.8246 (tp30) cc_final: 0.7987 (tm-30) REVERT: K 67 LYS cc_start: 0.9403 (tptp) cc_final: 0.8410 (tppp) REVERT: K 104 THR cc_start: 0.9511 (m) cc_final: 0.8700 (m) REVERT: K 105 ARG cc_start: 0.8818 (mmm160) cc_final: 0.8426 (tpt90) REVERT: L 3 LEU cc_start: 0.9478 (OUTLIER) cc_final: 0.9249 (pp) REVERT: L 6 LEU cc_start: 0.9103 (mt) cc_final: 0.8860 (mm) REVERT: L 7 SER cc_start: 0.8434 (p) cc_final: 0.7589 (m) REVERT: L 36 LYS cc_start: 0.8659 (mttt) cc_final: 0.8136 (pttm) REVERT: M 2 LEU cc_start: 0.9599 (mm) cc_final: 0.8867 (mm) REVERT: M 17 ASN cc_start: 0.8666 (t0) cc_final: 0.8238 (t0) REVERT: M 34 LYS cc_start: 0.9233 (ttmt) cc_final: 0.8744 (ttpp) REVERT: M 47 GLU cc_start: 0.9207 (mm-30) cc_final: 0.8600 (mm-30) REVERT: M 73 ILE cc_start: 0.9301 (mm) cc_final: 0.8951 (tp) REVERT: M 82 MET cc_start: 0.9013 (tpp) cc_final: 0.8505 (mmt) REVERT: M 110 GLU cc_start: 0.8576 (tm-30) cc_final: 0.8327 (tm-30) REVERT: M 111 GLU cc_start: 0.8986 (mp0) cc_final: 0.8480 (pp20) REVERT: M 115 GLU cc_start: 0.9137 (mm-30) cc_final: 0.8602 (mm-30) REVERT: M 117 PHE cc_start: 0.8616 (m-10) cc_final: 0.8024 (m-80) REVERT: N 1 MET cc_start: 0.8230 (mtp) cc_final: 0.8027 (mtp) REVERT: N 18 GLN cc_start: 0.9407 (tt0) cc_final: 0.9072 (tm-30) REVERT: N 24 MET cc_start: 0.9287 (ttp) cc_final: 0.9030 (tpp) REVERT: N 43 GLU cc_start: 0.8727 (tp30) cc_final: 0.8403 (tp30) REVERT: N 65 LEU cc_start: 0.9722 (OUTLIER) cc_final: 0.9479 (mm) REVERT: N 73 ASN cc_start: 0.9098 (m-40) cc_final: 0.8682 (t0) REVERT: N 74 GLU cc_start: 0.9365 (tp30) cc_final: 0.9067 (tp30) REVERT: N 78 LYS cc_start: 0.9033 (tttm) cc_final: 0.8815 (ttpt) REVERT: N 82 GLU cc_start: 0.8829 (mp0) cc_final: 0.8564 (mp0) REVERT: N 94 TYR cc_start: 0.8181 (m-80) cc_final: 0.7855 (m-80) REVERT: O 4 LYS cc_start: 0.9538 (tptm) cc_final: 0.9148 (tppt) REVERT: O 16 ARG cc_start: 0.9692 (mmt-90) cc_final: 0.9140 (mmp80) REVERT: O 17 LYS cc_start: 0.9528 (tptm) cc_final: 0.9166 (tptt) REVERT: O 21 LEU cc_start: 0.9033 (mt) cc_final: 0.8633 (mp) REVERT: O 24 THR cc_start: 0.9502 (m) cc_final: 0.8994 (p) REVERT: O 36 TYR cc_start: 0.8817 (m-80) cc_final: 0.8458 (m-80) REVERT: O 85 LYS cc_start: 0.9115 (mttt) cc_final: 0.8907 (mttt) REVERT: O 98 GLN cc_start: 0.9132 (tp-100) cc_final: 0.8637 (tp40) REVERT: O 104 GLN cc_start: 0.8891 (tt0) cc_final: 0.8546 (tp40) REVERT: O 108 ASP cc_start: 0.8884 (m-30) cc_final: 0.8252 (m-30) REVERT: P 5 LYS cc_start: 0.9253 (mtmt) cc_final: 0.8933 (pttm) REVERT: P 7 LEU cc_start: 0.9559 (tp) cc_final: 0.9227 (tp) REVERT: P 24 THR cc_start: 0.9249 (m) cc_final: 0.9021 (p) REVERT: P 28 LYS cc_start: 0.9265 (mttt) cc_final: 0.9058 (mmmm) REVERT: P 30 TRP cc_start: 0.7809 (m100) cc_final: 0.6953 (m100) REVERT: P 36 LYS cc_start: 0.9595 (mmmt) cc_final: 0.9204 (tptp) REVERT: P 39 LEU cc_start: 0.8628 (tp) cc_final: 0.7948 (tp) REVERT: P 82 SER cc_start: 0.8969 (m) cc_final: 0.8578 (m) REVERT: P 83 ILE cc_start: 0.9575 (mt) cc_final: 0.9351 (mm) REVERT: Q 23 TYR cc_start: 0.8734 (m-10) cc_final: 0.8422 (m-10) REVERT: Q 24 TYR cc_start: 0.8852 (t80) cc_final: 0.8594 (t80) REVERT: Q 30 VAL cc_start: 0.9245 (t) cc_final: 0.8762 (p) REVERT: Q 44 TYR cc_start: 0.8887 (m-80) cc_final: 0.8425 (m-80) REVERT: Q 48 ASP cc_start: 0.7908 (m-30) cc_final: 0.7364 (m-30) REVERT: Q 65 ASN cc_start: 0.8847 (t0) cc_final: 0.8562 (t0) REVERT: Q 80 ASN cc_start: 0.9221 (t0) cc_final: 0.8944 (t0) REVERT: R 22 LEU cc_start: 0.9317 (pp) cc_final: 0.8954 (pp) REVERT: R 31 GLU cc_start: 0.9341 (tp30) cc_final: 0.9068 (tp30) REVERT: R 39 LEU cc_start: 0.9331 (mm) cc_final: 0.9032 (mm) REVERT: R 40 MET cc_start: 0.8110 (tpp) cc_final: 0.7889 (tpp) REVERT: R 48 LYS cc_start: 0.8449 (pttm) cc_final: 0.8085 (ptpp) REVERT: R 60 LYS cc_start: 0.9468 (mtmm) cc_final: 0.9231 (mmtt) REVERT: R 85 LYS cc_start: 0.9304 (ttmt) cc_final: 0.8912 (mtpp) REVERT: S 8 ARG cc_start: 0.9189 (mtp85) cc_final: 0.8926 (mmm-85) REVERT: S 77 ASP cc_start: 0.9060 (p0) cc_final: 0.8806 (p0) REVERT: S 94 ASP cc_start: 0.8491 (m-30) cc_final: 0.8216 (m-30) REVERT: S 109 ASP cc_start: 0.9186 (p0) cc_final: 0.7922 (t0) REVERT: T 1 MET cc_start: 0.5500 (ptm) cc_final: 0.2489 (mmt) REVERT: T 47 VAL cc_start: 0.9657 (t) cc_final: 0.9438 (p) REVERT: T 48 GLN cc_start: 0.9220 (mm110) cc_final: 0.8884 (mm-40) REVERT: T 54 GLU cc_start: 0.8912 (mp0) cc_final: 0.8588 (pm20) REVERT: T 61 LEU cc_start: 0.8538 (pp) cc_final: 0.8315 (pp) REVERT: T 68 LYS cc_start: 0.9242 (mmtm) cc_final: 0.8972 (mmmm) REVERT: U 20 LYS cc_start: 0.9113 (mttm) cc_final: 0.8675 (mmmm) REVERT: U 59 GLU cc_start: 0.8969 (tp30) cc_final: 0.8582 (tp30) REVERT: U 87 GLU cc_start: 0.9024 (tm-30) cc_final: 0.8780 (tm-30) REVERT: V 2 PHE cc_start: 0.5846 (m-10) cc_final: 0.5521 (p90) REVERT: V 71 LYS cc_start: 0.9338 (mmmt) cc_final: 0.9069 (mmmt) REVERT: V 76 ASP cc_start: 0.9182 (t0) cc_final: 0.8936 (t0) REVERT: V 87 GLN cc_start: 0.8528 (mt0) cc_final: 0.8178 (mp10) REVERT: W 10 ARG cc_start: 0.8153 (mpp80) cc_final: 0.7830 (mpp80) REVERT: W 25 GLU cc_start: 0.7720 (pt0) cc_final: 0.7227 (pt0) REVERT: W 58 LYS cc_start: 0.9349 (mtpt) cc_final: 0.9014 (mtpp) REVERT: W 64 LYS cc_start: 0.9223 (tptm) cc_final: 0.8949 (ttpp) REVERT: W 74 LYS cc_start: 0.9358 (mttt) cc_final: 0.9150 (mtpt) REVERT: X 15 ASN cc_start: 0.8285 (m-40) cc_final: 0.8083 (m110) REVERT: X 16 ASN cc_start: 0.8613 (OUTLIER) cc_final: 0.8148 (m110) REVERT: X 35 HIS cc_start: 0.8787 (t-90) cc_final: 0.8560 (t-90) REVERT: X 69 GLU cc_start: 0.9468 (tp30) cc_final: 0.9012 (tp30) REVERT: Y 60 LYS cc_start: 0.8942 (mmmm) cc_final: 0.8628 (mtpt) REVERT: Z 8 GLN cc_start: 0.8611 (tt0) cc_final: 0.8318 (tt0) REVERT: Z 20 LYS cc_start: 0.9563 (mttp) cc_final: 0.9296 (mmtm) REVERT: 0 15 ARG cc_start: 0.9221 (ttp80) cc_final: 0.8983 (ttp80) REVERT: 0 19 ASP cc_start: 0.8738 (m-30) cc_final: 0.8230 (m-30) REVERT: 1 39 ASP cc_start: 0.9146 (t0) cc_final: 0.8839 (t0) REVERT: 1 44 GLN cc_start: 0.8765 (mt0) cc_final: 0.8364 (mm110) REVERT: 2 6 GLN cc_start: 0.8687 (mt0) cc_final: 0.8220 (mt0) REVERT: 2 8 SER cc_start: 0.9378 (t) cc_final: 0.9012 (p) REVERT: 2 26 ASN cc_start: 0.9444 (m-40) cc_final: 0.8929 (m-40) REVERT: 2 29 GLN cc_start: 0.9174 (mt0) cc_final: 0.8470 (mt0) REVERT: 3 7 ARG cc_start: 0.8810 (mmm-85) cc_final: 0.7101 (mmm-85) REVERT: 3 12 ARG cc_start: 0.8589 (mtm-85) cc_final: 0.8143 (mtt90) REVERT: 3 21 PHE cc_start: 0.9428 (m-80) cc_final: 0.9103 (m-80) REVERT: 3 25 HIS cc_start: 0.8984 (m-70) cc_final: 0.8597 (m-70) REVERT: 3 39 ARG cc_start: 0.8407 (mtp180) cc_final: 0.8155 (mtp85) REVERT: 3 49 VAL cc_start: 0.9596 (t) cc_final: 0.9386 (p) REVERT: 4 2 LYS cc_start: 0.8480 (mmmm) cc_final: 0.8042 (mtpp) REVERT: 4 13 ASN cc_start: 0.9341 (m110) cc_final: 0.8935 (m-40) REVERT: 4 15 LYS cc_start: 0.9151 (mmtp) cc_final: 0.8810 (mmtm) REVERT: 5 1 MET cc_start: 0.5423 (tmm) cc_final: 0.4066 (tmm) REVERT: b 22 TRP cc_start: 0.8244 (p-90) cc_final: 0.7368 (p-90) REVERT: b 23 ASN cc_start: 0.8945 (t0) cc_final: 0.8663 (t0) REVERT: b 48 MET cc_start: 0.9396 (mtm) cc_final: 0.9092 (ttp) REVERT: b 95 TRP cc_start: 0.8433 (t60) cc_final: 0.6883 (t60) REVERT: b 99 MET cc_start: 0.8588 (pmm) cc_final: 0.7742 (pmm) REVERT: b 102 ASN cc_start: 0.7907 (t0) cc_final: 0.7652 (t0) REVERT: b 112 ARG cc_start: 0.9172 (tpt170) cc_final: 0.8681 (tpp-160) REVERT: b 115 ASP cc_start: 0.9165 (p0) cc_final: 0.8407 (p0) REVERT: b 125 PHE cc_start: 0.7290 (p90) cc_final: 0.7028 (p90) REVERT: b 126 ASP cc_start: 0.7417 (p0) cc_final: 0.6478 (p0) REVERT: b 130 LYS cc_start: 0.9085 (OUTLIER) cc_final: 0.8774 (pttt) REVERT: c 18 ASN cc_start: 0.8669 (m110) cc_final: 0.8414 (m110) REVERT: c 19 SER cc_start: 0.9320 (m) cc_final: 0.8841 (p) REVERT: c 66 THR cc_start: 0.8714 (m) cc_final: 0.8454 (p) REVERT: c 118 SER cc_start: 0.9465 (t) cc_final: 0.9088 (p) REVERT: c 121 SER cc_start: 0.9678 (m) cc_final: 0.9466 (p) REVERT: c 133 MET cc_start: 0.8731 (ttp) cc_final: 0.8326 (ppp) REVERT: c 138 GLN cc_start: 0.8592 (pp30) cc_final: 0.8352 (pp30) REVERT: c 149 LYS cc_start: 0.9154 (ttmt) cc_final: 0.8336 (tttp) REVERT: c 151 GLU cc_start: 0.9026 (tt0) cc_final: 0.8383 (tm-30) REVERT: c 153 SER cc_start: 0.9236 (m) cc_final: 0.8379 (t) REVERT: c 169 GLU cc_start: 0.8436 (tp30) cc_final: 0.7624 (tm-30) REVERT: c 177 LEU cc_start: 0.9701 (mt) cc_final: 0.9441 (mt) REVERT: c 182 ASP cc_start: 0.8555 (t0) cc_final: 0.8195 (t0) REVERT: c 200 TRP cc_start: 0.9044 (m-90) cc_final: 0.8408 (m-90) REVERT: d 49 ASP cc_start: 0.9124 (p0) cc_final: 0.8712 (p0) REVERT: d 64 TYR cc_start: 0.8231 (m-80) cc_final: 0.7795 (m-80) REVERT: d 87 GLU cc_start: 0.9340 (OUTLIER) cc_final: 0.8674 (pm20) REVERT: d 88 ASN cc_start: 0.8843 (m-40) cc_final: 0.8250 (m110) REVERT: d 102 TYR cc_start: 0.8705 (t80) cc_final: 0.8266 (t80) REVERT: d 123 MET cc_start: 0.7999 (tmm) cc_final: 0.7792 (tmm) REVERT: d 140 ASP cc_start: 0.7228 (m-30) cc_final: 0.6919 (m-30) REVERT: d 169 TRP cc_start: 0.9073 (p90) cc_final: 0.8487 (p90) REVERT: e 42 ASN cc_start: 0.9233 (t0) cc_final: 0.8862 (m110) REVERT: e 54 GLU cc_start: 0.8875 (OUTLIER) cc_final: 0.8557 (mp0) REVERT: e 64 GLU cc_start: 0.9120 (mm-30) cc_final: 0.8732 (mp0) REVERT: e 69 ASN cc_start: 0.9099 (t0) cc_final: 0.8788 (t0) REVERT: e 95 MET cc_start: 0.8668 (ptm) cc_final: 0.7743 (ppp) REVERT: e 96 GLN cc_start: 0.9027 (tt0) cc_final: 0.8610 (mt0) REVERT: f 9 MET cc_start: 0.8753 (OUTLIER) cc_final: 0.8418 (mpp) REVERT: f 21 MET cc_start: 0.9143 (mpp) cc_final: 0.8724 (mpp) REVERT: f 56 LYS cc_start: 0.8650 (mmmm) cc_final: 0.8297 (mmmm) REVERT: g 27 ASN cc_start: 0.9221 (OUTLIER) cc_final: 0.8456 (t0) REVERT: g 29 LEU cc_start: 0.9442 (tp) cc_final: 0.9186 (tp) REVERT: g 30 MET cc_start: 0.7742 (ttp) cc_final: 0.6661 (ttp) REVERT: g 35 LYS cc_start: 0.9111 (tppt) cc_final: 0.8500 (tppt) REVERT: g 36 SER cc_start: 0.9155 (m) cc_final: 0.8500 (p) REVERT: g 109 LYS cc_start: 0.8921 (mmtm) cc_final: 0.8634 (mmtm) REVERT: h 4 ASP cc_start: 0.8500 (t0) cc_final: 0.7797 (t0) REVERT: h 14 ARG cc_start: 0.9264 (ttm110) cc_final: 0.8495 (ttp-170) REVERT: h 26 MET cc_start: 0.9005 (ptp) cc_final: 0.8142 (pmm) REVERT: h 58 LEU cc_start: 0.9422 (pt) cc_final: 0.9016 (pp) REVERT: h 76 ARG cc_start: 0.8350 (tpt170) cc_final: 0.8051 (tpt90) REVERT: h 87 ARG cc_start: 0.8722 (tpp80) cc_final: 0.8477 (tpp80) REVERT: h 110 MET cc_start: 0.8100 (ptp) cc_final: 0.7833 (ptp) REVERT: h 112 ASP cc_start: 0.8977 (p0) cc_final: 0.8573 (p0) REVERT: h 125 ILE cc_start: 0.9298 (mt) cc_final: 0.9044 (mt) REVERT: i 41 GLU cc_start: 0.7137 (mp0) cc_final: 0.6847 (mm-30) REVERT: j 42 LEU cc_start: 0.8430 (mt) cc_final: 0.8151 (mt) REVERT: j 46 LYS cc_start: 0.8989 (mmtt) cc_final: 0.8596 (mmtp) REVERT: j 69 THR cc_start: 0.8890 (OUTLIER) cc_final: 0.8580 (p) REVERT: k 30 ILE cc_start: 0.8978 (mm) cc_final: 0.8514 (tp) REVERT: k 55 ARG cc_start: 0.8739 (mtm-85) cc_final: 0.8167 (ptm160) REVERT: k 60 PHE cc_start: 0.9670 (t80) cc_final: 0.9301 (t80) REVERT: l 5 GLN cc_start: 0.9177 (mt0) cc_final: 0.8942 (mt0) REVERT: l 50 LYS cc_start: 0.8745 (mttp) cc_final: 0.8407 (mttp) REVERT: l 85 ARG cc_start: 0.8890 (ttp80) cc_final: 0.8550 (ttp80) REVERT: m 16 ILE cc_start: 0.8871 (mp) cc_final: 0.8501 (mm) REVERT: m 22 TYR cc_start: 0.8680 (t80) cc_final: 0.6275 (t80) REVERT: m 68 LEU cc_start: 0.9422 (mt) cc_final: 0.9219 (mt) REVERT: m 74 MET cc_start: 0.9358 (mtm) cc_final: 0.9084 (mtp) REVERT: m 80 MET cc_start: 0.8861 (ttm) cc_final: 0.8306 (tmm) REVERT: m 85 TYR cc_start: 0.9080 (t80) cc_final: 0.8836 (t80) REVERT: m 96 VAL cc_start: 0.9479 (t) cc_final: 0.9094 (m) REVERT: m 99 GLN cc_start: 0.8636 (mp10) cc_final: 0.7820 (mp10) REVERT: m 102 LYS cc_start: 0.9380 (tttt) cc_final: 0.8854 (tttp) REVERT: n 15 LEU cc_start: 0.9376 (tt) cc_final: 0.9070 (tt) REVERT: n 18 LYS cc_start: 0.8911 (tttm) cc_final: 0.8496 (ttpp) REVERT: n 76 LYS cc_start: 0.9532 (tptm) cc_final: 0.8938 (tppt) REVERT: o 25 GLU cc_start: 0.9048 (mp0) cc_final: 0.8432 (mp0) REVERT: o 70 LYS cc_start: 0.9671 (ttpp) cc_final: 0.9453 (ttmm) REVERT: p 1 MET cc_start: 0.8920 (tpt) cc_final: 0.8712 (tpp) REVERT: p 31 ARG cc_start: 0.9189 (tmm-80) cc_final: 0.8692 (tmm-80) REVERT: p 70 ARG cc_start: 0.9192 (mmm-85) cc_final: 0.8437 (mtt-85) REVERT: p 77 GLU cc_start: 0.8837 (mm-30) cc_final: 0.8617 (mm-30) REVERT: q 29 LYS cc_start: 0.9348 (tttm) cc_final: 0.8894 (tmtt) REVERT: q 35 LYS cc_start: 0.9011 (tttt) cc_final: 0.8378 (tptt) REVERT: q 71 SER cc_start: 0.9515 (OUTLIER) cc_final: 0.8770 (t) REVERT: q 79 GLU cc_start: 0.8361 (tm-30) cc_final: 0.8120 (tm-30) REVERT: r 37 LYS cc_start: 0.9586 (mtpt) cc_final: 0.9278 (mtpp) REVERT: r 50 TYR cc_start: 0.8589 (m-80) cc_final: 0.8288 (m-80) REVERT: r 53 GLN cc_start: 0.9456 (mt0) cc_final: 0.9088 (mt0) REVERT: s 4 LEU cc_start: 0.5955 (tp) cc_final: 0.5419 (tp) REVERT: s 9 PHE cc_start: 0.8681 (t80) cc_final: 0.8322 (t80) REVERT: s 23 GLU cc_start: 0.8865 (mm-30) cc_final: 0.8650 (mm-30) REVERT: t 11 ILE cc_start: 0.9349 (pt) cc_final: 0.9094 (tp) REVERT: t 28 ARG cc_start: 0.9177 (ptp-170) cc_final: 0.8791 (ptp-170) REVERT: t 29 THR cc_start: 0.9390 (p) cc_final: 0.9123 (p) REVERT: t 32 LYS cc_start: 0.9675 (mmmt) cc_final: 0.9316 (mtmm) REVERT: t 53 MET cc_start: 0.9184 (ppp) cc_final: 0.8954 (ppp) REVERT: u 44 ARG cc_start: 0.8655 (tpp-160) cc_final: 0.8278 (tpp-160) REVERT: u 46 ARG cc_start: 0.8497 (tpp80) cc_final: 0.8101 (tpp80) REVERT: v 134 MET cc_start: 0.9090 (tpp) cc_final: 0.8843 (tpp) REVERT: v 176 LYS cc_start: 0.9269 (mttt) cc_final: 0.8816 (tttt) REVERT: v 177 PHE cc_start: 0.9234 (m-80) cc_final: 0.8413 (m-80) REVERT: v 199 SER cc_start: 0.9474 (p) cc_final: 0.9148 (t) REVERT: v 206 MET cc_start: 0.9168 (mmm) cc_final: 0.8526 (mmm) REVERT: v 211 ASP cc_start: 0.8530 (p0) cc_final: 0.7802 (p0) REVERT: v 221 ASP cc_start: 0.9320 (m-30) cc_final: 0.8960 (t0) REVERT: v 263 GLN cc_start: 0.7672 (mt0) cc_final: 0.7332 (mt0) REVERT: v 282 GLU cc_start: 0.8497 (pp20) cc_final: 0.8157 (pp20) REVERT: v 290 GLU cc_start: 0.9503 (tp30) cc_final: 0.8773 (tp30) REVERT: v 296 ASN cc_start: 0.9163 (m110) cc_final: 0.8730 (p0) REVERT: v 310 TYR cc_start: 0.9300 (m-80) cc_final: 0.9023 (m-80) REVERT: v 319 ASP cc_start: 0.8892 (m-30) cc_final: 0.8411 (t70) REVERT: v 333 MET cc_start: 0.9153 (mmm) cc_final: 0.8814 (mmm) REVERT: v 342 GLU cc_start: 0.9403 (mt-10) cc_final: 0.8993 (mm-30) REVERT: v 347 GLU cc_start: 0.8721 (tm-30) cc_final: 0.8488 (tm-30) REVERT: w 100 TYR cc_start: 0.9121 (m-80) cc_final: 0.8625 (m-80) REVERT: w 110 LEU cc_start: 0.7258 (tp) cc_final: 0.7012 (tt) REVERT: w 111 MET cc_start: 0.5878 (mmm) cc_final: 0.5651 (mmp) REVERT: w 124 ARG cc_start: 0.9205 (mmm160) cc_final: 0.8806 (tpm170) REVERT: w 127 MET cc_start: 0.9559 (mmm) cc_final: 0.8997 (ttt) REVERT: w 137 ILE cc_start: 0.8442 (OUTLIER) cc_final: 0.8213 (mm) REVERT: w 141 MET cc_start: 0.9195 (tpt) cc_final: 0.8970 (tpt) REVERT: w 263 PHE cc_start: 0.7898 (t80) cc_final: 0.7639 (t80) REVERT: w 307 MET cc_start: 0.7735 (ppp) cc_final: 0.6894 (pmm) REVERT: w 346 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8203 (tp) REVERT: w 358 GLU cc_start: 0.8572 (pm20) cc_final: 0.8250 (mm-30) REVERT: w 407 LEU cc_start: 0.9295 (tp) cc_final: 0.8644 (tp) REVERT: w 408 LYS cc_start: 0.7126 (mmtt) cc_final: 0.6911 (mmtt) REVERT: w 410 LYS cc_start: 0.9098 (mmmt) cc_final: 0.8585 (mtmt) REVERT: w 428 PHE cc_start: 0.9301 (m-80) cc_final: 0.8816 (m-80) REVERT: w 438 VAL cc_start: 0.9354 (t) cc_final: 0.8956 (p) REVERT: w 452 ARG cc_start: 0.9491 (mmp80) cc_final: 0.9002 (mmp80) REVERT: w 454 LYS cc_start: 0.7379 (mtpt) cc_final: 0.6798 (ttpt) REVERT: w 510 ASN cc_start: 0.9138 (OUTLIER) cc_final: 0.8302 (p0) outliers start: 413 outliers final: 289 residues processed: 2416 average time/residue: 1.3380 time to fit residues: 5552.7667 Evaluate side-chains 2341 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 307 poor density : 2034 time to evaluate : 6.558 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 264 LYS Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 81 GLU Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 172 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain E residue 6 LYS Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 95 LYS Chi-restraints excluded: chain E residue 97 ASN Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain E residue 169 VAL Chi-restraints excluded: chain E residue 175 ILE Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 131 VAL Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain F residue 157 THR Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 139 VAL Chi-restraints excluded: chain H residue 12 LEU Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain H residue 127 GLU Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 91 GLU Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 76 VAL Chi-restraints excluded: chain K residue 84 CYS Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 3 LEU Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 127 VAL Chi-restraints excluded: chain L residue 128 THR Chi-restraints excluded: chain M residue 30 SER Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 42 THR Chi-restraints excluded: chain M residue 67 VAL Chi-restraints excluded: chain M residue 74 THR Chi-restraints excluded: chain M residue 75 GLU Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain M residue 135 VAL Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 36 THR Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 52 ILE Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 47 VAL Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 88 LYS Chi-restraints excluded: chain O residue 115 LEU Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 29 VAL Chi-restraints excluded: chain P residue 35 SER Chi-restraints excluded: chain P residue 64 SER Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 28 SER Chi-restraints excluded: chain Q residue 58 GLN Chi-restraints excluded: chain Q residue 100 PHE Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain R residue 25 LEU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 66 HIS Chi-restraints excluded: chain S residue 1 MET Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 67 ASP Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 81 SER Chi-restraints excluded: chain S residue 97 LEU Chi-restraints excluded: chain T residue 10 VAL Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 53 GLN Chi-restraints excluded: chain U residue 71 ILE Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 63 ILE Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 88 HIS Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 40 LYS Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 63 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 16 ASN Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 15 ASN Chi-restraints excluded: chain Z residue 24 LEU Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 11 LYS Chi-restraints excluded: chain 0 residue 22 THR Chi-restraints excluded: chain 0 residue 28 SER Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 16 THR Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 33 THR Chi-restraints excluded: chain 4 residue 9 LYS Chi-restraints excluded: chain 5 residue 24 SER Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 19 THR Chi-restraints excluded: chain b residue 35 ASN Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 93 HIS Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 130 LYS Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain c residue 38 VAL Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 124 GLU Chi-restraints excluded: chain c residue 161 ILE Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 72 ARG Chi-restraints excluded: chain d residue 87 GLU Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain e residue 14 LEU Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 20 VAL Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 115 GLU Chi-restraints excluded: chain e residue 133 ILE Chi-restraints excluded: chain f residue 9 MET Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain g residue 27 ASN Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 44 SER Chi-restraints excluded: chain g residue 49 LEU Chi-restraints excluded: chain g residue 82 SER Chi-restraints excluded: chain h residue 6 ILE Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 95 MET Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain i residue 26 LYS Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 96 GLU Chi-restraints excluded: chain i residue 115 VAL Chi-restraints excluded: chain j residue 36 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain k residue 94 SER Chi-restraints excluded: chain k residue 106 ILE Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 109 ILE Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 51 VAL Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain m residue 19 THR Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 48 SER Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain m residue 101 THR Chi-restraints excluded: chain n residue 32 ASP Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 46 LEU Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 57 ARG Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 18 GLN Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 42 ILE Chi-restraints excluded: chain p residue 66 THR Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain q residue 12 VAL Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 71 SER Chi-restraints excluded: chain q residue 74 LEU Chi-restraints excluded: chain r residue 28 LEU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain s residue 12 LEU Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 70 LEU Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 38 ILE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain u residue 42 THR Chi-restraints excluded: chain v residue 107 ASP Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 196 ILE Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 224 ILE Chi-restraints excluded: chain v residue 229 SER Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 321 ARG Chi-restraints excluded: chain v residue 326 LEU Chi-restraints excluded: chain w residue 23 ASP Chi-restraints excluded: chain w residue 84 VAL Chi-restraints excluded: chain w residue 137 ILE Chi-restraints excluded: chain w residue 153 GLU Chi-restraints excluded: chain w residue 254 VAL Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 272 LEU Chi-restraints excluded: chain w residue 297 THR Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 315 VAL Chi-restraints excluded: chain w residue 325 TYR Chi-restraints excluded: chain w residue 340 VAL Chi-restraints excluded: chain w residue 346 LEU Chi-restraints excluded: chain w residue 369 ASN Chi-restraints excluded: chain w residue 409 GLN Chi-restraints excluded: chain w residue 506 THR Chi-restraints excluded: chain w residue 510 ASN Chi-restraints excluded: chain w residue 516 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1104 random chunks: chunk 992 optimal weight: 10.0000 chunk 755 optimal weight: 20.0000 chunk 521 optimal weight: 1.9990 chunk 111 optimal weight: 20.0000 chunk 479 optimal weight: 7.9990 chunk 674 optimal weight: 10.0000 chunk 1007 optimal weight: 20.0000 chunk 1067 optimal weight: 7.9990 chunk 526 optimal weight: 1.9990 chunk 955 optimal weight: 8.9990 chunk 287 optimal weight: 20.0000 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 195 GLN ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 29 HIS L 54 GLN Q 36 GLN ** Q 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 31 GLN ** U 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 8 ASN X 5 GLN Y 27 ASN Y 31 GLN ** Z 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 3 GLN ** 2 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 57 ASN ** b 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 202 ASN c 2 GLN c 122 GLN c 189 HIS ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 139 ASN ** e 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 134 ASN e 145 ASN ** f 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 72 ASN o 27 GLN p 18 GLN p 26 ASN ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 110 ASN v 193 GLN ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8641 moved from start: 0.4978 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.123 164156 Z= 0.251 Angle : 0.626 15.756 244631 Z= 0.324 Chirality : 0.035 0.304 31108 Planarity : 0.005 0.067 13809 Dihedral : 23.570 177.014 79795 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 20.66 Ramachandran Plot: Outliers : 0.34 % Allowed : 9.26 % Favored : 90.40 % Rotamer: Outliers : 7.85 % Allowed : 25.27 % Favored : 66.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.31 % 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: -1.87 (0.10), residues: 6564 helix: 0.08 (0.11), residues: 2059 sheet: -1.29 (0.15), residues: 1081 loop : -2.10 (0.10), residues: 3424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP w 473 HIS 0.019 0.002 HIS b 14 PHE 0.053 0.002 PHE u 36 TYR 0.069 0.002 TYR m 22 ARG 0.014 0.001 ARG 1 43 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2582 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 424 poor density : 2158 time to evaluate : 6.759 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: C 20 ASN cc_start: 0.9433 (t0) cc_final: 0.8540 (t0) REVERT: C 23 LEU cc_start: 0.9555 (mt) cc_final: 0.8870 (mt) REVERT: C 50 THR cc_start: 0.9540 (m) cc_final: 0.9336 (p) REVERT: C 61 TYR cc_start: 0.8657 (t80) cc_final: 0.8101 (t80) REVERT: C 83 ASP cc_start: 0.9260 (OUTLIER) cc_final: 0.8997 (m-30) REVERT: C 89 ASN cc_start: 0.9206 (m110) cc_final: 0.8901 (m-40) REVERT: C 97 ASP cc_start: 0.7611 (p0) cc_final: 0.6710 (p0) REVERT: C 131 MET cc_start: 0.8417 (mtt) cc_final: 0.7523 (mtt) REVERT: C 144 GLU cc_start: 0.8615 (mt-10) cc_final: 0.8257 (mt-10) REVERT: C 156 SER cc_start: 0.9346 (t) cc_final: 0.9145 (t) REVERT: C 159 THR cc_start: 0.9222 (m) cc_final: 0.8724 (p) REVERT: C 177 SER cc_start: 0.9372 (p) cc_final: 0.9117 (m) REVERT: C 179 GLU cc_start: 0.6844 (tt0) cc_final: 0.5829 (tt0) REVERT: C 184 GLU cc_start: 0.9109 (mm-30) cc_final: 0.8793 (mm-30) REVERT: C 187 CYS cc_start: 0.8078 (m) cc_final: 0.7739 (p) REVERT: C 202 ARG cc_start: 0.8827 (ptp-110) cc_final: 0.8455 (mtm-85) REVERT: C 224 MET cc_start: 0.8848 (mmm) cc_final: 0.8544 (mmt) REVERT: C 237 ARG cc_start: 0.8594 (mtt180) cc_final: 0.8207 (mtt-85) REVERT: C 268 ARG cc_start: 0.8994 (mtp-110) cc_final: 0.8651 (ttp80) REVERT: D 27 ILE cc_start: 0.9713 (mt) cc_final: 0.9440 (tp) REVERT: D 39 ASP cc_start: 0.8977 (t70) cc_final: 0.8630 (t70) REVERT: D 125 TRP cc_start: 0.9487 (m100) cc_final: 0.8754 (m100) REVERT: D 126 ASN cc_start: 0.8892 (m-40) cc_final: 0.8389 (m-40) REVERT: E 1 MET cc_start: 0.8530 (tpt) cc_final: 0.8000 (ttp) REVERT: E 24 ASN cc_start: 0.8319 (t0) cc_final: 0.7907 (t0) REVERT: E 25 GLU cc_start: 0.8533 (tt0) cc_final: 0.8185 (tp30) REVERT: E 35 TYR cc_start: 0.9140 (t80) cc_final: 0.8917 (t80) REVERT: E 90 GLN cc_start: 0.8714 (pm20) cc_final: 0.8475 (pm20) REVERT: E 95 LYS cc_start: 0.9433 (OUTLIER) cc_final: 0.9093 (tmtt) REVERT: E 115 GLN cc_start: 0.9412 (tm-30) cc_final: 0.9186 (tm-30) REVERT: E 136 GLN cc_start: 0.9318 (mm-40) cc_final: 0.8992 (mm-40) REVERT: E 152 GLU cc_start: 0.8975 (tp30) cc_final: 0.8596 (tp30) REVERT: E 188 MET cc_start: 0.9212 (ttm) cc_final: 0.8964 (ttm) REVERT: E 195 GLN cc_start: 0.9665 (tp40) cc_final: 0.9274 (tp-100) REVERT: F 82 TYR cc_start: 0.7738 (t80) cc_final: 0.7447 (t80) REVERT: F 89 THR cc_start: 0.6097 (m) cc_final: 0.5356 (p) REVERT: F 90 LEU cc_start: 0.8833 (OUTLIER) cc_final: 0.8414 (pp) REVERT: F 154 THR cc_start: 0.9371 (m) cc_final: 0.8974 (p) REVERT: G 47 ASN cc_start: 0.9097 (m-40) cc_final: 0.8846 (p0) REVERT: G 57 TYR cc_start: 0.8039 (m-80) cc_final: 0.7727 (m-10) REVERT: G 61 TRP cc_start: 0.8351 (m100) cc_final: 0.7596 (m100) REVERT: G 146 ASP cc_start: 0.8788 (t0) cc_final: 0.8510 (t0) REVERT: H 8 LYS cc_start: 0.8959 (tptp) cc_final: 0.8601 (tptp) REVERT: I 116 MET cc_start: 0.2441 (mmm) cc_final: 0.2142 (mmm) REVERT: J 16 TYR cc_start: 0.8802 (m-80) cc_final: 0.7786 (m-80) REVERT: J 60 ASP cc_start: 0.8816 (OUTLIER) cc_final: 0.8243 (t0) REVERT: J 67 ASN cc_start: 0.8166 (OUTLIER) cc_final: 0.7150 (p0) REVERT: J 71 ASP cc_start: 0.8955 (m-30) cc_final: 0.8190 (m-30) REVERT: J 92 MET cc_start: 0.9031 (tpp) cc_final: 0.8649 (tpp) REVERT: J 96 ARG cc_start: 0.8983 (mmm160) cc_final: 0.8664 (mmm160) REVERT: J 98 GLU cc_start: 0.8759 (mp0) cc_final: 0.8384 (pm20) REVERT: J 102 GLU cc_start: 0.8804 (mt-10) cc_final: 0.7620 (mt-10) REVERT: J 125 TYR cc_start: 0.9053 (m-10) cc_final: 0.8778 (m-10) REVERT: J 131 ASN cc_start: 0.9093 (t0) cc_final: 0.8626 (t0) REVERT: J 136 GLN cc_start: 0.8151 (mp10) cc_final: 0.7406 (mp10) REVERT: K 1 MET cc_start: 0.8200 (ttm) cc_final: 0.7898 (ttm) REVERT: K 17 ARG cc_start: 0.8268 (mtm-85) cc_final: 0.7158 (mtm-85) REVERT: K 28 SER cc_start: 0.8976 (p) cc_final: 0.8470 (m) REVERT: K 45 GLU cc_start: 0.8327 (tp30) cc_final: 0.7799 (tp30) REVERT: K 67 LYS cc_start: 0.9418 (tptp) cc_final: 0.8423 (tppp) REVERT: K 104 THR cc_start: 0.9366 (m) cc_final: 0.8906 (m) REVERT: K 105 ARG cc_start: 0.8745 (mmm160) cc_final: 0.8400 (tpt90) REVERT: L 6 LEU cc_start: 0.9054 (mt) cc_final: 0.8771 (mt) REVERT: L 7 SER cc_start: 0.8400 (p) cc_final: 0.7543 (m) REVERT: L 107 PHE cc_start: 0.8702 (m-10) cc_final: 0.8425 (m-10) REVERT: L 143 GLU cc_start: 0.7980 (pp20) cc_final: 0.7371 (pp20) REVERT: M 2 LEU cc_start: 0.9571 (mm) cc_final: 0.9058 (mm) REVERT: M 17 ASN cc_start: 0.8567 (t0) cc_final: 0.8313 (t0) REVERT: M 47 GLU cc_start: 0.9326 (mm-30) cc_final: 0.8750 (mm-30) REVERT: M 50 ARG cc_start: 0.8094 (ttp80) cc_final: 0.7882 (ttp80) REVERT: M 73 ILE cc_start: 0.9247 (mm) cc_final: 0.8902 (tp) REVERT: M 82 MET cc_start: 0.9036 (tpp) cc_final: 0.8684 (mmt) REVERT: M 91 TYR cc_start: 0.9171 (p90) cc_final: 0.8966 (p90) REVERT: M 110 GLU cc_start: 0.8754 (tm-30) cc_final: 0.8219 (tm-30) REVERT: M 111 GLU cc_start: 0.9057 (mp0) cc_final: 0.8195 (pp20) REVERT: M 115 GLU cc_start: 0.9210 (mm-30) cc_final: 0.8446 (mm-30) REVERT: N 6 SER cc_start: 0.9103 (t) cc_final: 0.8756 (p) REVERT: N 18 GLN cc_start: 0.9400 (tt0) cc_final: 0.9058 (tm-30) REVERT: N 20 MET cc_start: 0.9312 (tmm) cc_final: 0.9039 (tmm) REVERT: N 21 PHE cc_start: 0.9567 (m-80) cc_final: 0.9357 (m-80) REVERT: N 24 MET cc_start: 0.9281 (ttp) cc_final: 0.9014 (tpp) REVERT: N 43 GLU cc_start: 0.8745 (tp30) cc_final: 0.8360 (tp30) REVERT: N 65 LEU cc_start: 0.9721 (OUTLIER) cc_final: 0.9450 (mm) REVERT: N 73 ASN cc_start: 0.9132 (m-40) cc_final: 0.8775 (t0) REVERT: N 78 LYS cc_start: 0.9047 (tttm) cc_final: 0.8826 (ttpt) REVERT: N 82 GLU cc_start: 0.8894 (mp0) cc_final: 0.8637 (mp0) REVERT: N 94 TYR cc_start: 0.8077 (m-80) cc_final: 0.7768 (m-80) REVERT: N 98 LEU cc_start: 0.9491 (mt) cc_final: 0.9258 (mp) REVERT: N 102 PHE cc_start: 0.9390 (m-80) cc_final: 0.9027 (m-80) REVERT: N 110 MET cc_start: 0.8561 (mmm) cc_final: 0.8064 (mmm) REVERT: O 16 ARG cc_start: 0.9684 (mmt-90) cc_final: 0.9109 (mmp80) REVERT: O 17 LYS cc_start: 0.9509 (tptm) cc_final: 0.9124 (tptp) REVERT: O 21 LEU cc_start: 0.9057 (mt) cc_final: 0.8571 (mt) REVERT: O 40 ILE cc_start: 0.9273 (mp) cc_final: 0.9014 (mp) REVERT: O 98 GLN cc_start: 0.9109 (tp-100) cc_final: 0.8605 (tp40) REVERT: O 104 GLN cc_start: 0.9044 (tt0) cc_final: 0.8743 (tp40) REVERT: P 2 ASN cc_start: 0.8805 (p0) cc_final: 0.8303 (p0) REVERT: P 24 THR cc_start: 0.9179 (m) cc_final: 0.8647 (p) REVERT: P 36 LYS cc_start: 0.9648 (mmmt) cc_final: 0.9268 (tptp) REVERT: P 55 HIS cc_start: 0.8743 (m170) cc_final: 0.8329 (m170) REVERT: P 82 SER cc_start: 0.8982 (m) cc_final: 0.8587 (m) REVERT: P 83 ILE cc_start: 0.9582 (mt) cc_final: 0.9340 (mm) REVERT: P 100 ARG cc_start: 0.9233 (ttm110) cc_final: 0.8798 (mtm-85) REVERT: Q 12 ARG cc_start: 0.8936 (ttp80) cc_final: 0.8523 (ttp-170) REVERT: Q 24 TYR cc_start: 0.8753 (t80) cc_final: 0.8503 (t80) REVERT: Q 35 PHE cc_start: 0.9635 (t80) cc_final: 0.9385 (t80) REVERT: Q 44 TYR cc_start: 0.8828 (m-80) cc_final: 0.8303 (m-80) REVERT: Q 48 ASP cc_start: 0.7934 (m-30) cc_final: 0.7313 (m-30) REVERT: Q 80 ASN cc_start: 0.9236 (t0) cc_final: 0.8920 (t0) REVERT: R 22 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.8943 (pp) REVERT: R 31 GLU cc_start: 0.9428 (tp30) cc_final: 0.9163 (tp30) REVERT: R 34 GLU cc_start: 0.8645 (mm-30) cc_final: 0.8341 (mm-30) REVERT: R 39 LEU cc_start: 0.9320 (mm) cc_final: 0.9052 (mm) REVERT: R 40 MET cc_start: 0.8264 (tpp) cc_final: 0.7943 (tpp) REVERT: R 48 LYS cc_start: 0.8592 (pttm) cc_final: 0.8156 (ptpp) REVERT: R 81 LYS cc_start: 0.9254 (mmtt) cc_final: 0.8977 (mmmm) REVERT: R 85 LYS cc_start: 0.9326 (ttmt) cc_final: 0.8923 (mtpp) REVERT: S 77 ASP cc_start: 0.9142 (p0) cc_final: 0.8839 (p0) REVERT: S 92 ARG cc_start: 0.8838 (ttp80) cc_final: 0.8504 (tmm-80) REVERT: S 94 ASP cc_start: 0.8536 (m-30) cc_final: 0.8234 (m-30) REVERT: S 109 ASP cc_start: 0.9238 (p0) cc_final: 0.8055 (t0) REVERT: T 1 MET cc_start: 0.4937 (ptm) cc_final: 0.3273 (tpt) REVERT: T 47 VAL cc_start: 0.9620 (t) cc_final: 0.9384 (p) REVERT: T 48 GLN cc_start: 0.9218 (mm110) cc_final: 0.8926 (mm110) REVERT: T 54 GLU cc_start: 0.8932 (mp0) cc_final: 0.8636 (pm20) REVERT: T 61 LEU cc_start: 0.8597 (pp) cc_final: 0.8364 (pp) REVERT: T 68 LYS cc_start: 0.9281 (mmtm) cc_final: 0.8941 (mmmm) REVERT: T 76 ARG cc_start: 0.9380 (mmm-85) cc_final: 0.9136 (mmm-85) REVERT: T 89 GLU cc_start: 0.9350 (mp0) cc_final: 0.9140 (mp0) REVERT: U 40 LEU cc_start: 0.9097 (mm) cc_final: 0.8807 (mm) REVERT: U 59 GLU cc_start: 0.8915 (tp30) cc_final: 0.8519 (tp30) REVERT: U 93 ARG cc_start: 0.8448 (mtm-85) cc_final: 0.8137 (mtm-85) REVERT: V 2 PHE cc_start: 0.6026 (m-10) cc_final: 0.5725 (p90) REVERT: V 11 GLU cc_start: 0.8417 (pt0) cc_final: 0.7989 (pt0) REVERT: V 71 LYS cc_start: 0.9379 (mmmt) cc_final: 0.9081 (mmmt) REVERT: V 76 ASP cc_start: 0.9155 (t0) cc_final: 0.8913 (t0) REVERT: W 25 GLU cc_start: 0.7827 (pt0) cc_final: 0.7451 (pt0) REVERT: W 58 LYS cc_start: 0.9376 (mtpt) cc_final: 0.9072 (mtpp) REVERT: X 35 HIS cc_start: 0.8841 (t-90) cc_final: 0.8267 (t-90) REVERT: X 69 GLU cc_start: 0.9476 (tp30) cc_final: 0.8997 (tp30) REVERT: Y 1 MET cc_start: 0.8254 (tpp) cc_final: 0.8036 (tpt) REVERT: Y 5 GLU cc_start: 0.9449 (OUTLIER) cc_final: 0.9008 (mp0) REVERT: Y 20 ASN cc_start: 0.9565 (m-40) cc_final: 0.9324 (m110) REVERT: Y 54 LYS cc_start: 0.9550 (ttmm) cc_final: 0.8889 (ttmm) REVERT: Y 60 LYS cc_start: 0.8962 (mmmm) cc_final: 0.8717 (mtpt) REVERT: Z 18 LYS cc_start: 0.8865 (pptt) cc_final: 0.8638 (tmmt) REVERT: Z 20 LYS cc_start: 0.9591 (mttp) cc_final: 0.9338 (mmtm) REVERT: Z 46 MET cc_start: 0.8932 (OUTLIER) cc_final: 0.8668 (mmm) REVERT: Z 55 LYS cc_start: 0.9347 (ttmm) cc_final: 0.9126 (ttpp) REVERT: 0 15 ARG cc_start: 0.9205 (ttp80) cc_final: 0.8763 (ttp80) REVERT: 0 19 ASP cc_start: 0.8791 (m-30) cc_final: 0.8262 (m-30) REVERT: 1 39 ASP cc_start: 0.9196 (t0) cc_final: 0.8820 (t0) REVERT: 1 44 GLN cc_start: 0.8745 (mt0) cc_final: 0.8311 (mm110) REVERT: 2 6 GLN cc_start: 0.8682 (mt0) cc_final: 0.8307 (mt0) REVERT: 2 8 SER cc_start: 0.9326 (t) cc_final: 0.9041 (p) REVERT: 2 13 ASN cc_start: 0.9556 (m-40) cc_final: 0.7878 (t0) REVERT: 2 26 ASN cc_start: 0.9493 (m-40) cc_final: 0.9161 (m-40) REVERT: 2 28 ARG cc_start: 0.9192 (mtm110) cc_final: 0.8409 (mtm110) REVERT: 3 2 LYS cc_start: 0.8904 (ptmt) cc_final: 0.8661 (ptmm) REVERT: 3 11 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8711 (ptpp) REVERT: 3 12 ARG cc_start: 0.8517 (mtm-85) cc_final: 0.8074 (mtt90) REVERT: 3 25 HIS cc_start: 0.8999 (m-70) cc_final: 0.8674 (m-70) REVERT: 3 49 VAL cc_start: 0.9513 (t) cc_final: 0.9304 (p) REVERT: 4 2 LYS cc_start: 0.8080 (mmmm) cc_final: 0.7651 (mtpp) REVERT: 4 9 LYS cc_start: 0.9484 (mtpp) cc_final: 0.8725 (tttt) REVERT: 4 13 ASN cc_start: 0.9436 (m110) cc_final: 0.9000 (m-40) REVERT: 4 15 LYS cc_start: 0.9251 (mmtp) cc_final: 0.8844 (mmtm) REVERT: 5 1 MET cc_start: 0.5559 (tmm) cc_final: 0.4288 (tmm) REVERT: 5 57 ASN cc_start: 0.5241 (p0) cc_final: 0.4860 (m110) REVERT: b 22 TRP cc_start: 0.8528 (p-90) cc_final: 0.7361 (p-90) REVERT: b 23 ASN cc_start: 0.9179 (t0) cc_final: 0.8780 (t0) REVERT: b 95 TRP cc_start: 0.8602 (t60) cc_final: 0.7602 (t60) REVERT: b 104 LYS cc_start: 0.8847 (tppt) cc_final: 0.8428 (tppt) REVERT: b 108 GLN cc_start: 0.9494 (OUTLIER) cc_final: 0.9046 (mp10) REVERT: b 112 ARG cc_start: 0.9053 (tpt170) cc_final: 0.8641 (tpp-160) REVERT: b 115 ASP cc_start: 0.8970 (p0) cc_final: 0.8511 (p0) REVERT: b 116 LEU cc_start: 0.8321 (OUTLIER) cc_final: 0.7443 (pp) REVERT: b 125 PHE cc_start: 0.7182 (p90) cc_final: 0.6962 (p90) REVERT: b 126 ASP cc_start: 0.7215 (p0) cc_final: 0.6373 (p0) REVERT: b 130 LYS cc_start: 0.9133 (OUTLIER) cc_final: 0.8891 (pttt) REVERT: c 18 ASN cc_start: 0.8663 (m110) cc_final: 0.8463 (m110) REVERT: c 66 THR cc_start: 0.8828 (m) cc_final: 0.8537 (p) REVERT: c 118 SER cc_start: 0.9486 (t) cc_final: 0.9120 (p) REVERT: c 121 SER cc_start: 0.9686 (m) cc_final: 0.9176 (p) REVERT: c 138 GLN cc_start: 0.8626 (pp30) cc_final: 0.8314 (pp30) REVERT: c 149 LYS cc_start: 0.9191 (ttmt) cc_final: 0.8269 (tttp) REVERT: c 151 GLU cc_start: 0.9038 (tt0) cc_final: 0.8338 (tm-30) REVERT: c 153 SER cc_start: 0.9218 (m) cc_final: 0.8426 (t) REVERT: c 169 GLU cc_start: 0.8359 (tp30) cc_final: 0.7840 (tm-30) REVERT: c 177 LEU cc_start: 0.9653 (mt) cc_final: 0.9386 (mt) REVERT: c 182 ASP cc_start: 0.8578 (t0) cc_final: 0.8184 (t0) REVERT: c 200 TRP cc_start: 0.8964 (m-90) cc_final: 0.8370 (m-90) REVERT: d 49 ASP cc_start: 0.9088 (p0) cc_final: 0.8646 (p0) REVERT: d 53 GLN cc_start: 0.9147 (mt0) cc_final: 0.8476 (mp10) REVERT: d 64 TYR cc_start: 0.8201 (m-80) cc_final: 0.7753 (m-80) REVERT: d 68 GLU cc_start: 0.8398 (tp30) cc_final: 0.7690 (tp30) REVERT: d 87 GLU cc_start: 0.9423 (OUTLIER) cc_final: 0.8780 (pm20) REVERT: d 88 ASN cc_start: 0.8727 (m-40) cc_final: 0.8157 (m110) REVERT: d 102 TYR cc_start: 0.8779 (t80) cc_final: 0.8314 (t80) REVERT: d 140 ASP cc_start: 0.7085 (m-30) cc_final: 0.6772 (m-30) REVERT: d 169 TRP cc_start: 0.9073 (p90) cc_final: 0.8417 (p90) REVERT: e 42 ASN cc_start: 0.9229 (t0) cc_final: 0.8908 (m110) REVERT: e 44 ARG cc_start: 0.9065 (mtp-110) cc_final: 0.8460 (mtp85) REVERT: e 51 LYS cc_start: 0.9220 (ttpp) cc_final: 0.8997 (ttpp) REVERT: e 54 GLU cc_start: 0.8862 (OUTLIER) cc_final: 0.8535 (mp0) REVERT: e 64 GLU cc_start: 0.9086 (mm-30) cc_final: 0.8818 (mp0) REVERT: e 69 ASN cc_start: 0.9164 (t0) cc_final: 0.8861 (t0) REVERT: e 95 MET cc_start: 0.8805 (ptm) cc_final: 0.7884 (ppp) REVERT: e 96 GLN cc_start: 0.9009 (tt0) cc_final: 0.8642 (mt0) REVERT: e 104 ILE cc_start: 0.9324 (tp) cc_final: 0.9056 (mm) REVERT: e 111 ARG cc_start: 0.8774 (ptm-80) cc_final: 0.8008 (ttm110) REVERT: f 21 MET cc_start: 0.9167 (mpp) cc_final: 0.8863 (mpp) REVERT: f 22 ILE cc_start: 0.9511 (pt) cc_final: 0.9182 (tt) REVERT: f 56 LYS cc_start: 0.8780 (OUTLIER) cc_final: 0.8163 (mmmt) REVERT: f 69 GLU cc_start: 0.9010 (mt-10) cc_final: 0.8747 (tm-30) REVERT: f 90 MET cc_start: 0.7779 (mtt) cc_final: 0.7455 (mtt) REVERT: g 27 ASN cc_start: 0.9564 (m-40) cc_final: 0.9186 (t0) REVERT: g 29 LEU cc_start: 0.9409 (tp) cc_final: 0.9187 (tp) REVERT: g 30 MET cc_start: 0.7850 (ttp) cc_final: 0.7622 (ttp) REVERT: g 36 SER cc_start: 0.9141 (m) cc_final: 0.8473 (p) REVERT: g 139 ASP cc_start: 0.8669 (m-30) cc_final: 0.8458 (m-30) REVERT: h 4 ASP cc_start: 0.8541 (t0) cc_final: 0.7562 (t0) REVERT: h 14 ARG cc_start: 0.9285 (ttm110) cc_final: 0.8429 (ttp-170) REVERT: h 26 MET cc_start: 0.9014 (ptp) cc_final: 0.8326 (pmm) REVERT: h 41 GLU cc_start: 0.9231 (tm-30) cc_final: 0.8769 (pp20) REVERT: h 74 ILE cc_start: 0.9323 (pt) cc_final: 0.8898 (pt) REVERT: h 75 GLN cc_start: 0.8893 (tp40) cc_final: 0.8384 (mm-40) REVERT: h 76 ARG cc_start: 0.8507 (tpt170) cc_final: 0.7915 (tpt90) REVERT: h 85 TYR cc_start: 0.9328 (m-80) cc_final: 0.8947 (m-80) REVERT: h 87 ARG cc_start: 0.8835 (tpp80) cc_final: 0.8596 (tpp80) REVERT: h 110 MET cc_start: 0.8176 (ptp) cc_final: 0.7832 (ptp) REVERT: h 125 ILE cc_start: 0.9302 (mt) cc_final: 0.8999 (mt) REVERT: i 41 GLU cc_start: 0.7040 (mp0) cc_final: 0.6810 (mm-30) REVERT: i 56 MET cc_start: 0.8758 (pmm) cc_final: 0.8307 (pmm) REVERT: j 42 LEU cc_start: 0.8411 (mt) cc_final: 0.8142 (mt) REVERT: j 63 ASP cc_start: 0.8280 (m-30) cc_final: 0.8069 (t0) REVERT: j 66 GLU cc_start: 0.8172 (pm20) cc_final: 0.7802 (pm20) REVERT: j 69 THR cc_start: 0.8930 (OUTLIER) cc_final: 0.8641 (p) REVERT: k 30 ILE cc_start: 0.9043 (mm) cc_final: 0.8520 (tp) REVERT: k 55 ARG cc_start: 0.8787 (mtm-85) cc_final: 0.8234 (ptm160) REVERT: k 60 PHE cc_start: 0.9682 (t80) cc_final: 0.9301 (t80) REVERT: k 76 TYR cc_start: 0.8971 (m-10) cc_final: 0.8565 (m-10) REVERT: l 35 ARG cc_start: 0.8759 (tpp-160) cc_final: 0.8529 (tpp-160) REVERT: l 53 ARG cc_start: 0.9198 (mmm-85) cc_final: 0.8438 (mmm-85) REVERT: l 85 ARG cc_start: 0.8794 (ttp80) cc_final: 0.8489 (ttp80) REVERT: m 12 LYS cc_start: 0.8638 (mmtt) cc_final: 0.7968 (mmmt) REVERT: m 16 ILE cc_start: 0.8959 (mp) cc_final: 0.8582 (mm) REVERT: m 74 MET cc_start: 0.9370 (mtm) cc_final: 0.8936 (ptp) REVERT: m 85 TYR cc_start: 0.9107 (t80) cc_final: 0.8811 (t80) REVERT: m 99 GLN cc_start: 0.8745 (mp10) cc_final: 0.7895 (mp10) REVERT: m 102 LYS cc_start: 0.9348 (tttt) cc_final: 0.8855 (tttp) REVERT: n 3 GLN cc_start: 0.8863 (mm-40) cc_final: 0.7908 (mm-40) REVERT: n 76 LYS cc_start: 0.9490 (tptm) cc_final: 0.8965 (tptt) REVERT: o 2 LEU cc_start: 0.9067 (mp) cc_final: 0.8729 (mt) REVERT: o 16 ARG cc_start: 0.8489 (mmp80) cc_final: 0.7953 (mmp80) REVERT: o 25 GLU cc_start: 0.9020 (mp0) cc_final: 0.8374 (mp0) REVERT: o 34 GLN cc_start: 0.9427 (mm-40) cc_final: 0.9075 (tp40) REVERT: o 53 ARG cc_start: 0.8800 (ptm-80) cc_final: 0.8163 (ptm160) REVERT: o 70 LYS cc_start: 0.9674 (ttpp) cc_final: 0.9385 (ttmm) REVERT: o 71 ARG cc_start: 0.7660 (mtm-85) cc_final: 0.7365 (mtm-85) REVERT: p 12 LYS cc_start: 0.8812 (ttpt) cc_final: 0.8412 (ptmt) REVERT: p 31 ARG cc_start: 0.9189 (tmm-80) cc_final: 0.8877 (tmm-80) REVERT: p 77 GLU cc_start: 0.8924 (mm-30) cc_final: 0.8698 (mm-30) REVERT: q 59 GLU cc_start: 0.7718 (mp0) cc_final: 0.7313 (mp0) REVERT: q 71 SER cc_start: 0.9521 (m) cc_final: 0.8845 (t) REVERT: q 79 GLU cc_start: 0.8503 (tm-30) cc_final: 0.8186 (tm-30) REVERT: r 29 LYS cc_start: 0.9579 (tppt) cc_final: 0.9172 (mmtt) REVERT: r 34 GLU cc_start: 0.8664 (tm-30) cc_final: 0.8393 (tm-30) REVERT: r 37 LYS cc_start: 0.9636 (mtpt) cc_final: 0.9319 (mtpp) REVERT: r 50 TYR cc_start: 0.8584 (m-80) cc_final: 0.8303 (m-80) REVERT: r 53 GLN cc_start: 0.9447 (mt0) cc_final: 0.9030 (mt0) REVERT: s 9 PHE cc_start: 0.8772 (t80) cc_final: 0.8514 (t80) REVERT: s 23 GLU cc_start: 0.8986 (mm-30) cc_final: 0.8783 (mm-30) REVERT: s 31 ARG cc_start: 0.8272 (ttm110) cc_final: 0.8039 (ttm170) REVERT: s 42 ASN cc_start: 0.9515 (p0) cc_final: 0.9307 (p0) REVERT: s 63 ASP cc_start: 0.8751 (t70) cc_final: 0.8540 (p0) REVERT: s 65 MET cc_start: 0.7769 (ptp) cc_final: 0.7556 (ptp) REVERT: s 68 HIS cc_start: 0.8163 (m-70) cc_final: 0.7916 (m-70) REVERT: s 72 GLU cc_start: 0.8408 (tt0) cc_final: 0.8171 (tt0) REVERT: t 11 ILE cc_start: 0.9389 (pt) cc_final: 0.9147 (tp) REVERT: t 14 GLU cc_start: 0.9285 (tp30) cc_final: 0.8907 (tp30) REVERT: t 28 ARG cc_start: 0.9194 (ptp-170) cc_final: 0.8461 (ptp-170) REVERT: t 29 THR cc_start: 0.9374 (p) cc_final: 0.9111 (p) REVERT: t 32 LYS cc_start: 0.9672 (mmmt) cc_final: 0.9261 (mtmm) REVERT: t 42 ASP cc_start: 0.8602 (t0) cc_final: 0.8291 (p0) REVERT: u 44 ARG cc_start: 0.8696 (tpp-160) cc_final: 0.8292 (tpp-160) REVERT: u 46 ARG cc_start: 0.8551 (tpp80) cc_final: 0.8110 (tpp80) REVERT: v 134 MET cc_start: 0.9103 (tpp) cc_final: 0.8852 (tpp) REVERT: v 161 GLU cc_start: 0.7534 (mt-10) cc_final: 0.7011 (mt-10) REVERT: v 176 LYS cc_start: 0.9204 (mttt) cc_final: 0.8783 (tttt) REVERT: v 199 SER cc_start: 0.9432 (p) cc_final: 0.9213 (t) REVERT: v 206 MET cc_start: 0.9184 (mmm) cc_final: 0.8767 (mmm) REVERT: v 211 ASP cc_start: 0.8506 (p0) cc_final: 0.7983 (p0) REVERT: v 263 GLN cc_start: 0.7691 (mt0) cc_final: 0.7219 (mt0) REVERT: v 282 GLU cc_start: 0.8443 (pp20) cc_final: 0.8152 (pp20) REVERT: v 310 TYR cc_start: 0.9258 (m-80) cc_final: 0.9015 (m-80) REVERT: v 311 ASN cc_start: 0.9202 (t0) cc_final: 0.8700 (t0) REVERT: v 314 GLN cc_start: 0.8921 (tt0) cc_final: 0.8678 (tt0) REVERT: v 319 ASP cc_start: 0.8841 (m-30) cc_final: 0.8352 (t70) REVERT: v 342 GLU cc_start: 0.9456 (mt-10) cc_final: 0.9107 (mm-30) REVERT: w 100 TYR cc_start: 0.9198 (m-80) cc_final: 0.8736 (m-80) REVERT: w 110 LEU cc_start: 0.7368 (tp) cc_final: 0.7046 (tt) REVERT: w 124 ARG cc_start: 0.9270 (mmm160) cc_final: 0.9070 (mmm160) REVERT: w 127 MET cc_start: 0.9568 (mmm) cc_final: 0.9145 (ttt) REVERT: w 131 ARG cc_start: 0.8439 (mtm-85) cc_final: 0.8162 (mtm180) REVERT: w 141 MET cc_start: 0.9217 (tpt) cc_final: 0.8951 (tpt) REVERT: w 193 TYR cc_start: 0.8188 (t80) cc_final: 0.7144 (t80) REVERT: w 263 PHE cc_start: 0.7840 (t80) cc_final: 0.7432 (t80) REVERT: w 307 MET cc_start: 0.7973 (ppp) cc_final: 0.7513 (pmm) REVERT: w 314 ARG cc_start: 0.7592 (mmt-90) cc_final: 0.7219 (mmt-90) REVERT: w 380 THR cc_start: 0.6284 (OUTLIER) cc_final: 0.5918 (p) REVERT: w 410 LYS cc_start: 0.9167 (mmmt) cc_final: 0.8742 (mtmt) REVERT: w 438 VAL cc_start: 0.9037 (t) cc_final: 0.8834 (p) REVERT: w 452 ARG cc_start: 0.9419 (mmp80) cc_final: 0.8913 (mmp80) REVERT: w 454 LYS cc_start: 0.7540 (mtpt) cc_final: 0.7043 (ttpt) REVERT: w 510 ASN cc_start: 0.9312 (OUTLIER) cc_final: 0.8683 (p0) outliers start: 424 outliers final: 310 residues processed: 2339 average time/residue: 1.4753 time to fit residues: 6009.5601 Evaluate side-chains 2354 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 2025 time to evaluate : 6.501 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 83 ASP Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 249 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 264 LYS Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 95 LYS Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain E residue 169 VAL Chi-restraints excluded: chain E residue 175 ILE Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 157 THR Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 30 LEU Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 77 ILE Chi-restraints excluded: chain K residue 84 CYS Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain M residue 30 SER Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 65 ILE Chi-restraints excluded: chain M residue 67 VAL Chi-restraints excluded: chain M residue 74 THR Chi-restraints excluded: chain M residue 75 GLU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain M residue 135 VAL Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 36 THR Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 47 VAL Chi-restraints excluded: chain N residue 52 ILE Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 72 ASP Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain O residue 47 VAL Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 88 LYS Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 29 VAL Chi-restraints excluded: chain P residue 35 SER Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 28 SER Chi-restraints excluded: chain Q residue 58 GLN Chi-restraints excluded: chain Q residue 100 PHE Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 25 LEU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 66 HIS Chi-restraints excluded: chain R residue 94 THR Chi-restraints excluded: chain S residue 1 MET Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 39 THR Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 67 ASP Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 76 VAL Chi-restraints excluded: chain S residue 81 SER Chi-restraints excluded: chain S residue 97 LEU Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 53 GLN Chi-restraints excluded: chain U residue 71 ILE Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 88 HIS Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 40 LYS Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 63 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 12 VAL Chi-restraints excluded: chain X residue 43 LYS Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain Y residue 5 GLU Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 15 ASN Chi-restraints excluded: chain Y residue 31 GLN Chi-restraints excluded: chain Z residue 24 LEU Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 21 LEU Chi-restraints excluded: chain 0 residue 28 SER Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 16 THR Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 2 residue 9 VAL Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 11 LYS Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 33 THR Chi-restraints excluded: chain 5 residue 24 SER Chi-restraints excluded: chain 5 residue 55 VAL Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 35 ASN Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 93 HIS Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 130 LYS Chi-restraints excluded: chain b residue 137 THR Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 196 ASP Chi-restraints excluded: chain b residue 209 VAL Chi-restraints excluded: chain c residue 32 LEU Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 123 LEU Chi-restraints excluded: chain c residue 150 VAL Chi-restraints excluded: chain c residue 161 ILE Chi-restraints excluded: chain d residue 44 LYS Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 72 ARG Chi-restraints excluded: chain d residue 87 GLU Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 20 VAL Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 113 VAL Chi-restraints excluded: chain e residue 115 GLU Chi-restraints excluded: chain e residue 133 ILE Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 56 LYS Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 49 LEU Chi-restraints excluded: chain g residue 82 SER Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain h residue 6 ILE Chi-restraints excluded: chain h residue 28 SER Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 95 MET Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain i residue 26 LYS Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 96 GLU Chi-restraints excluded: chain i residue 115 VAL Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 94 SER Chi-restraints excluded: chain k residue 106 ILE Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 109 ILE Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 48 LEU Chi-restraints excluded: chain l residue 51 VAL Chi-restraints excluded: chain l residue 88 ASP Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 48 SER Chi-restraints excluded: chain m residue 65 GLU Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain m residue 101 THR Chi-restraints excluded: chain n residue 32 ASP Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 46 LEU Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 57 ARG Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 34 GLU Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 42 ILE Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain q residue 12 VAL Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 74 LEU Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 12 LEU Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 17 ARG Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 38 ILE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 82 ILE Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain u residue 42 THR Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 107 ASP Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 169 ASP Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 229 SER Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 244 ILE Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 321 ARG Chi-restraints excluded: chain v residue 326 LEU Chi-restraints excluded: chain w residue 19 ILE Chi-restraints excluded: chain w residue 153 GLU Chi-restraints excluded: chain w residue 254 VAL Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 272 LEU Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 325 TYR Chi-restraints excluded: chain w residue 330 LYS Chi-restraints excluded: chain w residue 340 VAL Chi-restraints excluded: chain w residue 364 ILE Chi-restraints excluded: chain w residue 365 LEU Chi-restraints excluded: chain w residue 369 ASN Chi-restraints excluded: chain w residue 380 THR Chi-restraints excluded: chain w residue 393 PHE Chi-restraints excluded: chain w residue 409 GLN Chi-restraints excluded: chain w residue 506 THR Chi-restraints excluded: chain w residue 510 ASN Chi-restraints excluded: chain w residue 516 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1104 random chunks: chunk 888 optimal weight: 20.0000 chunk 605 optimal weight: 5.9990 chunk 15 optimal weight: 20.0000 chunk 794 optimal weight: 30.0000 chunk 440 optimal weight: 4.9990 chunk 910 optimal weight: 9.9990 chunk 737 optimal weight: 30.0000 chunk 1 optimal weight: 20.0000 chunk 544 optimal weight: 20.0000 chunk 957 optimal weight: 8.9990 chunk 269 optimal weight: 20.0000 overall best weight: 9.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 238 ASN ** E 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 29 HIS ** Q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 31 GLN ** S 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 5 GLN Y 20 ASN Y 31 GLN ** Z 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 2 GLN c 68 HIS c 122 GLN ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 134 ASN ** e 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 14 GLN ** l 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 72 ASN ** p 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 26 ASN ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 51 ASN v 156 HIS v 193 GLN ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8723 moved from start: 0.6122 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.103 164156 Z= 0.392 Angle : 0.755 16.378 244631 Z= 0.389 Chirality : 0.040 0.451 31108 Planarity : 0.006 0.101 13809 Dihedral : 23.769 179.413 79795 Min Nonbonded Distance : 1.953 Molprobity Statistics. All-atom Clashscore : 28.83 Ramachandran Plot: Outliers : 0.37 % Allowed : 10.18 % Favored : 89.46 % Rotamer: Outliers : 9.79 % Allowed : 25.64 % Favored : 64.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.31 % 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: -2.07 (0.10), residues: 6564 helix: -0.12 (0.11), residues: 2077 sheet: -1.61 (0.15), residues: 1109 loop : -2.13 (0.10), residues: 3378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP g 102 HIS 0.018 0.002 HIS b 14 PHE 0.051 0.003 PHE u 36 TYR 0.047 0.003 TYR Q 31 ARG 0.019 0.001 ARG k 52 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2646 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 529 poor density : 2117 time to evaluate : 6.665 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 50 THR cc_start: 0.9537 (m) cc_final: 0.9279 (p) REVERT: C 61 TYR cc_start: 0.8929 (t80) cc_final: 0.8534 (t80) REVERT: C 83 ASP cc_start: 0.9281 (m-30) cc_final: 0.9040 (m-30) REVERT: C 131 MET cc_start: 0.8695 (mtt) cc_final: 0.7759 (mtt) REVERT: C 144 GLU cc_start: 0.8569 (mt-10) cc_final: 0.8028 (mt-10) REVERT: C 179 GLU cc_start: 0.6858 (tt0) cc_final: 0.6163 (tt0) REVERT: C 184 GLU cc_start: 0.9171 (mm-30) cc_final: 0.8970 (mm-30) REVERT: C 187 CYS cc_start: 0.8173 (m) cc_final: 0.7341 (p) REVERT: C 224 MET cc_start: 0.9065 (mmm) cc_final: 0.8541 (mmt) REVERT: C 237 ARG cc_start: 0.8796 (mtt180) cc_final: 0.8117 (mtt-85) REVERT: C 268 ARG cc_start: 0.9018 (mtp-110) cc_final: 0.8780 (ttp80) REVERT: D 27 ILE cc_start: 0.9708 (mt) cc_final: 0.9361 (tp) REVERT: D 39 ASP cc_start: 0.8916 (t70) cc_final: 0.8671 (t70) REVERT: D 126 ASN cc_start: 0.9056 (m-40) cc_final: 0.8610 (m-40) REVERT: D 149 ASN cc_start: 0.7918 (t0) cc_final: 0.7586 (t0) REVERT: D 165 MET cc_start: 0.8214 (mmm) cc_final: 0.7542 (mmm) REVERT: E 24 ASN cc_start: 0.8550 (t0) cc_final: 0.8176 (t0) REVERT: E 35 TYR cc_start: 0.9258 (t80) cc_final: 0.8901 (t80) REVERT: E 95 LYS cc_start: 0.9490 (OUTLIER) cc_final: 0.9224 (tmtt) REVERT: E 136 GLN cc_start: 0.9324 (mm-40) cc_final: 0.8985 (mm-40) REVERT: E 188 MET cc_start: 0.9251 (ttm) cc_final: 0.8959 (ttm) REVERT: F 89 THR cc_start: 0.6327 (m) cc_final: 0.5676 (p) REVERT: F 90 LEU cc_start: 0.8959 (OUTLIER) cc_final: 0.8489 (pp) REVERT: F 98 PHE cc_start: 0.9176 (t80) cc_final: 0.8742 (t80) REVERT: F 102 LEU cc_start: 0.9568 (pp) cc_final: 0.9215 (pp) REVERT: F 134 GLN cc_start: 0.9317 (mp10) cc_final: 0.9115 (mp10) REVERT: F 154 THR cc_start: 0.9436 (m) cc_final: 0.9063 (p) REVERT: F 174 PHE cc_start: 0.8386 (t80) cc_final: 0.8036 (t80) REVERT: F 176 PHE cc_start: 0.7498 (OUTLIER) cc_final: 0.7172 (t80) REVERT: G 31 GLU cc_start: 0.7633 (tm-30) cc_final: 0.7274 (tm-30) REVERT: G 57 TYR cc_start: 0.7934 (m-80) cc_final: 0.7562 (m-10) REVERT: G 87 GLN cc_start: 0.7648 (tm-30) cc_final: 0.7285 (tm-30) REVERT: G 146 ASP cc_start: 0.8869 (t0) cc_final: 0.8576 (t0) REVERT: H 8 LYS cc_start: 0.9073 (tptp) cc_final: 0.8693 (tppt) REVERT: I 116 MET cc_start: 0.3212 (mmm) cc_final: 0.2962 (mmm) REVERT: J 16 TYR cc_start: 0.8766 (m-80) cc_final: 0.7668 (m-80) REVERT: J 44 TYR cc_start: 0.8605 (t80) cc_final: 0.8275 (t80) REVERT: J 71 ASP cc_start: 0.9074 (m-30) cc_final: 0.8761 (m-30) REVERT: J 86 GLN cc_start: 0.9238 (pt0) cc_final: 0.8907 (pp30) REVERT: J 90 GLU cc_start: 0.9334 (tp30) cc_final: 0.9127 (tp30) REVERT: J 92 MET cc_start: 0.9053 (tpp) cc_final: 0.8634 (tpp) REVERT: J 96 ARG cc_start: 0.9006 (mmm160) cc_final: 0.8671 (mmm160) REVERT: J 98 GLU cc_start: 0.8848 (mp0) cc_final: 0.8246 (pm20) REVERT: J 102 GLU cc_start: 0.8866 (OUTLIER) cc_final: 0.7637 (mp0) REVERT: J 108 MET cc_start: 0.8491 (tpp) cc_final: 0.8191 (mmm) REVERT: J 118 MET cc_start: 0.9056 (mtp) cc_final: 0.8715 (mmm) REVERT: J 131 ASN cc_start: 0.9233 (t0) cc_final: 0.8689 (t0) REVERT: J 136 GLN cc_start: 0.8402 (mp10) cc_final: 0.7984 (mp10) REVERT: J 140 LEU cc_start: 0.9144 (tt) cc_final: 0.8738 (tt) REVERT: K 17 ARG cc_start: 0.8289 (mtm-85) cc_final: 0.7306 (mtm-85) REVERT: K 29 HIS cc_start: 0.8927 (m-70) cc_final: 0.8716 (m90) REVERT: K 45 GLU cc_start: 0.8306 (tp30) cc_final: 0.7789 (tp30) REVERT: K 67 LYS cc_start: 0.9427 (tptp) cc_final: 0.8518 (tppp) REVERT: K 104 THR cc_start: 0.9371 (m) cc_final: 0.9091 (m) REVERT: K 105 ARG cc_start: 0.8802 (mmm160) cc_final: 0.8530 (tpt90) REVERT: K 111 LYS cc_start: 0.9556 (ptmm) cc_final: 0.9169 (ptmm) REVERT: K 112 PHE cc_start: 0.9149 (m-80) cc_final: 0.8842 (m-80) REVERT: L 96 LYS cc_start: 0.9217 (OUTLIER) cc_final: 0.8843 (mmmm) REVERT: M 2 LEU cc_start: 0.9594 (mm) cc_final: 0.9051 (mm) REVERT: M 34 LYS cc_start: 0.9331 (ttmt) cc_final: 0.9045 (ttpp) REVERT: M 47 GLU cc_start: 0.9318 (mm-30) cc_final: 0.9087 (mm-30) REVERT: M 53 MET cc_start: 0.9192 (OUTLIER) cc_final: 0.8904 (ppp) REVERT: M 81 ARG cc_start: 0.8790 (OUTLIER) cc_final: 0.8528 (mtt180) REVERT: M 82 MET cc_start: 0.9106 (tpp) cc_final: 0.8650 (mmt) REVERT: M 110 GLU cc_start: 0.8649 (tm-30) cc_final: 0.8379 (tm-30) REVERT: M 111 GLU cc_start: 0.9108 (mp0) cc_final: 0.8498 (pp20) REVERT: M 115 GLU cc_start: 0.9279 (mm-30) cc_final: 0.8512 (mm-30) REVERT: M 136 MET cc_start: 0.7305 (tmm) cc_final: 0.6956 (tmm) REVERT: N 4 ARG cc_start: 0.8980 (OUTLIER) cc_final: 0.8747 (mmt-90) REVERT: N 6 SER cc_start: 0.9060 (t) cc_final: 0.8781 (p) REVERT: N 18 GLN cc_start: 0.9428 (tt0) cc_final: 0.9064 (tm-30) REVERT: N 20 MET cc_start: 0.9286 (tmm) cc_final: 0.9009 (tmm) REVERT: N 65 LEU cc_start: 0.9719 (OUTLIER) cc_final: 0.9497 (mm) REVERT: N 73 ASN cc_start: 0.9125 (m-40) cc_final: 0.8780 (t0) REVERT: N 82 GLU cc_start: 0.8853 (mp0) cc_final: 0.8562 (mp0) REVERT: N 94 TYR cc_start: 0.8275 (m-80) cc_final: 0.7965 (m-80) REVERT: N 98 LEU cc_start: 0.9540 (mt) cc_final: 0.9320 (mp) REVERT: O 16 ARG cc_start: 0.9706 (mmt-90) cc_final: 0.9316 (mmm-85) REVERT: O 19 GLN cc_start: 0.9065 (pp30) cc_final: 0.8770 (pp30) REVERT: O 21 LEU cc_start: 0.9170 (mt) cc_final: 0.8942 (mp) REVERT: O 40 ILE cc_start: 0.9430 (mp) cc_final: 0.8940 (mt) REVERT: O 46 GLU cc_start: 0.8317 (pm20) cc_final: 0.7943 (pm20) REVERT: O 98 GLN cc_start: 0.9119 (tp-100) cc_final: 0.8665 (tp40) REVERT: P 2 ASN cc_start: 0.8830 (p0) cc_final: 0.8565 (p0) REVERT: P 5 LYS cc_start: 0.9551 (tmtt) cc_final: 0.9192 (tptp) REVERT: P 6 GLN cc_start: 0.9415 (mt0) cc_final: 0.9185 (mt0) REVERT: P 24 THR cc_start: 0.9244 (m) cc_final: 0.8932 (p) REVERT: P 30 TRP cc_start: 0.8222 (m100) cc_final: 0.7634 (m100) REVERT: P 36 LYS cc_start: 0.9707 (mmmt) cc_final: 0.9304 (tptp) REVERT: P 93 LYS cc_start: 0.8733 (ttmm) cc_final: 0.8077 (mtmm) REVERT: Q 12 ARG cc_start: 0.9036 (ttp80) cc_final: 0.8686 (ttp-170) REVERT: Q 30 VAL cc_start: 0.9547 (t) cc_final: 0.9224 (p) REVERT: Q 43 GLN cc_start: 0.9658 (mt0) cc_final: 0.9374 (mt0) REVERT: Q 44 TYR cc_start: 0.8949 (m-80) cc_final: 0.8437 (m-80) REVERT: Q 48 ASP cc_start: 0.8060 (m-30) cc_final: 0.7517 (m-30) REVERT: Q 65 ASN cc_start: 0.8906 (t0) cc_final: 0.8689 (t0) REVERT: Q 89 ILE cc_start: 0.8988 (mm) cc_final: 0.8483 (mm) REVERT: R 22 LEU cc_start: 0.9368 (OUTLIER) cc_final: 0.9051 (pp) REVERT: R 34 GLU cc_start: 0.8558 (mm-30) cc_final: 0.7978 (mm-30) REVERT: R 40 MET cc_start: 0.8317 (tpp) cc_final: 0.7994 (tpp) REVERT: R 48 LYS cc_start: 0.8764 (pttm) cc_final: 0.8561 (pttm) REVERT: R 60 LYS cc_start: 0.9523 (mtmm) cc_final: 0.9209 (mmtm) REVERT: R 81 LYS cc_start: 0.9304 (mmtt) cc_final: 0.9047 (mmmm) REVERT: R 83 TYR cc_start: 0.9566 (t80) cc_final: 0.9046 (t80) REVERT: R 85 LYS cc_start: 0.9366 (ttmt) cc_final: 0.8788 (mtpt) REVERT: S 15 GLN cc_start: 0.8234 (mt0) cc_final: 0.7652 (tt0) REVERT: S 18 ARG cc_start: 0.8965 (ttm-80) cc_final: 0.8762 (ttp-170) REVERT: S 77 ASP cc_start: 0.9107 (p0) cc_final: 0.8798 (p0) REVERT: S 94 ASP cc_start: 0.8605 (m-30) cc_final: 0.8171 (m-30) REVERT: T 24 MET cc_start: 0.9307 (tpp) cc_final: 0.9065 (tpp) REVERT: T 48 GLN cc_start: 0.9132 (mm110) cc_final: 0.8866 (mm110) REVERT: T 54 GLU cc_start: 0.9042 (mp0) cc_final: 0.8778 (pm20) REVERT: T 68 LYS cc_start: 0.9323 (mmtm) cc_final: 0.9059 (mmmm) REVERT: T 77 ARG cc_start: 0.9364 (mmm-85) cc_final: 0.9069 (mmm-85) REVERT: U 59 GLU cc_start: 0.8685 (tp30) cc_final: 0.8370 (tp30) REVERT: U 87 GLU cc_start: 0.9227 (tm-30) cc_final: 0.8548 (tm-30) REVERT: U 88 ASP cc_start: 0.9336 (OUTLIER) cc_final: 0.8864 (p0) REVERT: V 57 TYR cc_start: 0.8533 (m-10) cc_final: 0.8291 (m-10) REVERT: V 71 LYS cc_start: 0.9320 (mmmt) cc_final: 0.9054 (mmmm) REVERT: V 76 ASP cc_start: 0.9311 (t0) cc_final: 0.9095 (t0) REVERT: W 25 GLU cc_start: 0.7802 (pt0) cc_final: 0.7503 (pt0) REVERT: W 58 LYS cc_start: 0.9397 (mtpt) cc_final: 0.9159 (mtpp) REVERT: W 74 LYS cc_start: 0.9330 (mtpt) cc_final: 0.9102 (mtmt) REVERT: X 37 PHE cc_start: 0.9498 (m-10) cc_final: 0.9291 (m-10) REVERT: X 69 GLU cc_start: 0.9500 (tp30) cc_final: 0.9089 (tp30) REVERT: Y 5 GLU cc_start: 0.9508 (OUTLIER) cc_final: 0.9262 (mp0) REVERT: Z 8 GLN cc_start: 0.8580 (tt0) cc_final: 0.8246 (tt0) REVERT: Z 13 ILE cc_start: 0.8524 (mt) cc_final: 0.8229 (pt) REVERT: Z 18 LYS cc_start: 0.8912 (pptt) cc_final: 0.8708 (ttpp) REVERT: Z 20 LYS cc_start: 0.9550 (mttp) cc_final: 0.9316 (mttp) REVERT: Z 31 ILE cc_start: 0.9456 (mp) cc_final: 0.9228 (mp) REVERT: Z 46 MET cc_start: 0.9029 (OUTLIER) cc_final: 0.8492 (mmt) REVERT: 0 15 ARG cc_start: 0.9242 (ttp80) cc_final: 0.8352 (ttp80) REVERT: 0 16 ARG cc_start: 0.9466 (mtt90) cc_final: 0.8963 (mtm-85) REVERT: 0 19 ASP cc_start: 0.9002 (m-30) cc_final: 0.8463 (m-30) REVERT: 1 26 LYS cc_start: 0.9295 (ttmm) cc_final: 0.8979 (mtmm) REVERT: 1 39 ASP cc_start: 0.9256 (t0) cc_final: 0.8887 (t0) REVERT: 1 44 GLN cc_start: 0.8787 (mt0) cc_final: 0.8319 (mm110) REVERT: 2 6 GLN cc_start: 0.8686 (mt0) cc_final: 0.8223 (mt0) REVERT: 2 8 SER cc_start: 0.9307 (t) cc_final: 0.8875 (p) REVERT: 2 11 LYS cc_start: 0.9554 (mtpt) cc_final: 0.8797 (ttmt) REVERT: 2 26 ASN cc_start: 0.9493 (m-40) cc_final: 0.9030 (m-40) REVERT: 2 33 ARG cc_start: 0.9338 (mtm-85) cc_final: 0.8516 (mtm-85) REVERT: 2 41 ARG cc_start: 0.7503 (tmt170) cc_final: 0.6727 (tmt170) REVERT: 3 11 LYS cc_start: 0.9071 (OUTLIER) cc_final: 0.8783 (ptpp) REVERT: 3 12 ARG cc_start: 0.8536 (mtm-85) cc_final: 0.8095 (mtt90) REVERT: 3 25 HIS cc_start: 0.9041 (m-70) cc_final: 0.8767 (m-70) REVERT: 3 37 THR cc_start: 0.8987 (OUTLIER) cc_final: 0.8608 (t) REVERT: 4 2 LYS cc_start: 0.8237 (mmmm) cc_final: 0.7689 (mtpp) REVERT: 4 9 LYS cc_start: 0.9507 (OUTLIER) cc_final: 0.8805 (tttt) REVERT: 4 15 LYS cc_start: 0.9282 (mmtp) cc_final: 0.9017 (mmmt) REVERT: 5 1 MET cc_start: 0.6104 (tmm) cc_final: 0.4870 (tmm) REVERT: b 22 TRP cc_start: 0.8507 (p-90) cc_final: 0.7239 (p-90) REVERT: b 23 ASN cc_start: 0.9008 (t0) cc_final: 0.8602 (t0) REVERT: b 48 MET cc_start: 0.9431 (mtm) cc_final: 0.9206 (ttp) REVERT: b 95 TRP cc_start: 0.8747 (t60) cc_final: 0.7746 (t60) REVERT: b 99 MET cc_start: 0.8603 (pmm) cc_final: 0.7687 (pmm) REVERT: b 130 LYS cc_start: 0.9185 (OUTLIER) cc_final: 0.8955 (pttt) REVERT: b 180 ILE cc_start: 0.9508 (OUTLIER) cc_final: 0.9059 (tp) REVERT: c 45 GLU cc_start: 0.8697 (tt0) cc_final: 0.8179 (pt0) REVERT: c 66 THR cc_start: 0.8973 (m) cc_final: 0.8750 (p) REVERT: c 109 GLU cc_start: 0.9200 (mp0) cc_final: 0.8930 (pm20) REVERT: c 138 GLN cc_start: 0.8787 (pp30) cc_final: 0.8496 (pp30) REVERT: c 141 MET cc_start: 0.8668 (mmp) cc_final: 0.6680 (mmp) REVERT: c 149 LYS cc_start: 0.9274 (ttmt) cc_final: 0.9065 (tttp) REVERT: c 151 GLU cc_start: 0.8994 (tt0) cc_final: 0.8313 (tm-30) REVERT: c 153 SER cc_start: 0.9157 (m) cc_final: 0.8414 (t) REVERT: c 169 GLU cc_start: 0.8402 (tp30) cc_final: 0.7834 (tm-30) REVERT: c 177 LEU cc_start: 0.9617 (mt) cc_final: 0.9365 (mt) REVERT: c 182 ASP cc_start: 0.8639 (t0) cc_final: 0.8190 (t0) REVERT: d 49 ASP cc_start: 0.9138 (p0) cc_final: 0.8915 (p0) REVERT: d 64 TYR cc_start: 0.8124 (m-80) cc_final: 0.7531 (m-80) REVERT: d 68 GLU cc_start: 0.8275 (tp30) cc_final: 0.7701 (tp30) REVERT: d 71 PHE cc_start: 0.9677 (t80) cc_final: 0.9421 (t80) REVERT: d 102 TYR cc_start: 0.9085 (t80) cc_final: 0.8643 (t80) REVERT: d 122 ILE cc_start: 0.9473 (mm) cc_final: 0.9257 (mp) REVERT: e 10 LEU cc_start: 0.9273 (mm) cc_final: 0.9036 (mt) REVERT: e 51 LYS cc_start: 0.9197 (ttpp) cc_final: 0.8927 (ttpp) REVERT: e 54 GLU cc_start: 0.8829 (OUTLIER) cc_final: 0.8538 (mp0) REVERT: e 64 GLU cc_start: 0.9208 (mm-30) cc_final: 0.8818 (mp0) REVERT: e 69 ASN cc_start: 0.9222 (t0) cc_final: 0.8914 (t0) REVERT: e 95 MET cc_start: 0.8983 (ptm) cc_final: 0.8171 (ppp) REVERT: e 96 GLN cc_start: 0.9027 (tt0) cc_final: 0.8675 (mt0) REVERT: e 111 ARG cc_start: 0.8840 (ptm-80) cc_final: 0.8064 (ttm110) REVERT: f 21 MET cc_start: 0.9224 (mpp) cc_final: 0.8870 (mpp) REVERT: f 56 LYS cc_start: 0.9024 (OUTLIER) cc_final: 0.8382 (mmmt) REVERT: f 90 MET cc_start: 0.8247 (mtt) cc_final: 0.7646 (mtt) REVERT: g 17 PHE cc_start: 0.8611 (OUTLIER) cc_final: 0.7961 (p90) REVERT: g 30 MET cc_start: 0.7808 (ttp) cc_final: 0.7497 (ttp) REVERT: g 36 SER cc_start: 0.9214 (m) cc_final: 0.8571 (p) REVERT: h 4 ASP cc_start: 0.8568 (t0) cc_final: 0.7375 (t0) REVERT: h 6 ILE cc_start: 0.9631 (OUTLIER) cc_final: 0.9389 (tp) REVERT: h 14 ARG cc_start: 0.9173 (ttm110) cc_final: 0.8362 (ttp-170) REVERT: h 26 MET cc_start: 0.8847 (ptp) cc_final: 0.8506 (pmm) REVERT: h 41 GLU cc_start: 0.9252 (tm-30) cc_final: 0.8917 (pp20) REVERT: h 74 ILE cc_start: 0.9321 (pt) cc_final: 0.8852 (pt) REVERT: h 75 GLN cc_start: 0.8933 (tp40) cc_final: 0.8489 (mm-40) REVERT: h 76 ARG cc_start: 0.8630 (tpt170) cc_final: 0.8003 (tpt90) REVERT: h 83 ARG cc_start: 0.8903 (mmt180) cc_final: 0.8108 (mmt-90) REVERT: h 85 TYR cc_start: 0.9422 (m-80) cc_final: 0.9145 (m-80) REVERT: h 87 ARG cc_start: 0.9030 (tpp80) cc_final: 0.8713 (tpp80) REVERT: h 110 MET cc_start: 0.8272 (ptp) cc_final: 0.7891 (ptp) REVERT: h 125 ILE cc_start: 0.9451 (mt) cc_final: 0.9146 (mp) REVERT: i 56 MET cc_start: 0.8797 (pmm) cc_final: 0.8381 (pmm) REVERT: i 113 LYS cc_start: 0.7926 (tptp) cc_final: 0.7006 (tptp) REVERT: j 42 LEU cc_start: 0.8475 (mt) cc_final: 0.8251 (mp) REVERT: j 63 ASP cc_start: 0.8459 (OUTLIER) cc_final: 0.8141 (t0) REVERT: j 66 GLU cc_start: 0.8343 (pm20) cc_final: 0.7775 (pm20) REVERT: j 69 THR cc_start: 0.8952 (OUTLIER) cc_final: 0.8701 (p) REVERT: j 97 ASP cc_start: 0.9069 (t70) cc_final: 0.8680 (t0) REVERT: k 55 ARG cc_start: 0.8856 (mtm-85) cc_final: 0.8478 (ptm160) REVERT: k 60 PHE cc_start: 0.9708 (t80) cc_final: 0.9416 (t80) REVERT: k 97 ARG cc_start: 0.9215 (mmm-85) cc_final: 0.9005 (mmm-85) REVERT: k 115 ILE cc_start: 0.9586 (OUTLIER) cc_final: 0.9371 (pt) REVERT: l 5 GLN cc_start: 0.9449 (mt0) cc_final: 0.9130 (mt0) REVERT: l 35 ARG cc_start: 0.8778 (tpp-160) cc_final: 0.8535 (mmm-85) REVERT: l 42 LYS cc_start: 0.8580 (OUTLIER) cc_final: 0.8364 (mttt) REVERT: l 55 ARG cc_start: 0.8308 (tpp80) cc_final: 0.7959 (tpp80) REVERT: l 85 ARG cc_start: 0.8709 (ttp80) cc_final: 0.8447 (ttp80) REVERT: m 11 HIS cc_start: 0.8109 (t-90) cc_final: 0.7539 (t-90) REVERT: m 12 LYS cc_start: 0.8574 (mmtt) cc_final: 0.7971 (mmmt) REVERT: m 16 ILE cc_start: 0.9108 (mp) cc_final: 0.8816 (mm) REVERT: m 74 MET cc_start: 0.9452 (mtm) cc_final: 0.9109 (mtp) REVERT: m 80 MET cc_start: 0.9075 (ttt) cc_final: 0.8374 (tmm) REVERT: m 102 LYS cc_start: 0.9419 (tttt) cc_final: 0.8952 (tttm) REVERT: n 22 LYS cc_start: 0.8609 (pptt) cc_final: 0.8341 (pptt) REVERT: n 58 SER cc_start: 0.9627 (m) cc_final: 0.9176 (p) REVERT: n 76 LYS cc_start: 0.9521 (tptm) cc_final: 0.8963 (tptt) REVERT: n 96 LEU cc_start: 0.9330 (tp) cc_final: 0.8769 (mt) REVERT: o 14 PHE cc_start: 0.8999 (OUTLIER) cc_final: 0.8699 (m-10) REVERT: o 16 ARG cc_start: 0.8479 (mmp80) cc_final: 0.8103 (mmp80) REVERT: o 25 GLU cc_start: 0.9042 (mp0) cc_final: 0.8682 (mp0) REVERT: o 53 ARG cc_start: 0.8987 (ptm-80) cc_final: 0.8434 (ptm160) REVERT: o 70 LYS cc_start: 0.9749 (ttpp) cc_final: 0.9408 (ttmm) REVERT: p 12 LYS cc_start: 0.8870 (ttpt) cc_final: 0.8588 (ptmt) REVERT: p 13 LYS cc_start: 0.8903 (mptt) cc_final: 0.8687 (mptt) REVERT: p 26 ASN cc_start: 0.9441 (OUTLIER) cc_final: 0.9035 (m-40) REVERT: p 31 ARG cc_start: 0.9229 (tmm-80) cc_final: 0.9019 (tmm-80) REVERT: p 77 GLU cc_start: 0.9052 (mm-30) cc_final: 0.8819 (mm-30) REVERT: q 52 CYS cc_start: 0.8922 (p) cc_final: 0.8567 (p) REVERT: q 59 GLU cc_start: 0.7601 (mp0) cc_final: 0.7104 (mp0) REVERT: q 71 SER cc_start: 0.9564 (OUTLIER) cc_final: 0.9140 (t) REVERT: q 79 GLU cc_start: 0.8613 (tm-30) cc_final: 0.8021 (tm-30) REVERT: r 29 LYS cc_start: 0.9621 (tppt) cc_final: 0.9222 (mmtt) REVERT: r 37 LYS cc_start: 0.9677 (mtpt) cc_final: 0.9312 (mtpp) REVERT: s 4 LEU cc_start: 0.6278 (tp) cc_final: 0.5681 (tp) REVERT: s 72 GLU cc_start: 0.8668 (tt0) cc_final: 0.8456 (tt0) REVERT: t 11 ILE cc_start: 0.9409 (pt) cc_final: 0.9195 (tp) REVERT: t 14 GLU cc_start: 0.9274 (tp30) cc_final: 0.8711 (tm-30) REVERT: t 27 MET cc_start: 0.9467 (ppp) cc_final: 0.9205 (tmm) REVERT: t 31 ILE cc_start: 0.9671 (mm) cc_final: 0.9274 (mm) REVERT: t 39 GLU cc_start: 0.9080 (mm-30) cc_final: 0.8751 (mp0) REVERT: u 20 ARG cc_start: 0.8005 (ptp90) cc_final: 0.6258 (tpt170) REVERT: u 44 ARG cc_start: 0.8737 (tpp-160) cc_final: 0.8403 (tpp-160) REVERT: u 46 ARG cc_start: 0.8560 (tpp80) cc_final: 0.8043 (tpp80) REVERT: v 134 MET cc_start: 0.9010 (tpp) cc_final: 0.8623 (tpp) REVERT: v 161 GLU cc_start: 0.7646 (mt-10) cc_final: 0.7354 (mt-10) REVERT: v 199 SER cc_start: 0.9441 (p) cc_final: 0.9186 (t) REVERT: v 206 MET cc_start: 0.9231 (mmm) cc_final: 0.8608 (mmm) REVERT: v 211 ASP cc_start: 0.8551 (p0) cc_final: 0.8059 (p0) REVERT: v 248 HIS cc_start: 0.8864 (t-90) cc_final: 0.8527 (t-90) REVERT: v 256 GLU cc_start: 0.6946 (mm-30) cc_final: 0.6725 (mm-30) REVERT: v 282 GLU cc_start: 0.8427 (pp20) cc_final: 0.8086 (pp20) REVERT: v 290 GLU cc_start: 0.9546 (tp30) cc_final: 0.8944 (tp30) REVERT: v 311 ASN cc_start: 0.9091 (t0) cc_final: 0.8543 (t0) REVERT: v 314 GLN cc_start: 0.8683 (tt0) cc_final: 0.8384 (mt0) REVERT: v 319 ASP cc_start: 0.9067 (m-30) cc_final: 0.8651 (t70) REVERT: v 333 MET cc_start: 0.9366 (mmm) cc_final: 0.8941 (mmm) REVERT: v 334 GLU cc_start: 0.8961 (mt-10) cc_final: 0.8736 (mm-30) REVERT: v 342 GLU cc_start: 0.9459 (mt-10) cc_final: 0.9117 (mm-30) REVERT: w 18 ILE cc_start: 0.4717 (OUTLIER) cc_final: 0.4429 (mp) REVERT: w 100 TYR cc_start: 0.9185 (m-80) cc_final: 0.8612 (m-80) REVERT: w 133 ARG cc_start: 0.7951 (tpt170) cc_final: 0.7494 (tpp-160) REVERT: w 152 MET cc_start: 0.8938 (mmt) cc_final: 0.8696 (mmt) REVERT: w 163 LYS cc_start: 0.8904 (mttt) cc_final: 0.8580 (mmmt) REVERT: w 192 LEU cc_start: 0.9291 (mp) cc_final: 0.8765 (tp) REVERT: w 314 ARG cc_start: 0.7896 (mmt-90) cc_final: 0.7394 (mmt-90) REVERT: w 339 ASP cc_start: 0.8780 (m-30) cc_final: 0.8553 (m-30) REVERT: w 453 LEU cc_start: 0.9360 (OUTLIER) cc_final: 0.9095 (mm) REVERT: w 454 LYS cc_start: 0.7559 (mtpt) cc_final: 0.7119 (ttpt) REVERT: w 510 ASN cc_start: 0.9280 (OUTLIER) cc_final: 0.8620 (p0) outliers start: 529 outliers final: 373 residues processed: 2352 average time/residue: 1.3513 time to fit residues: 5464.8820 Evaluate side-chains 2379 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 405 poor density : 1974 time to evaluate : 6.617 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 8 THR Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 215 VAL Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 249 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 264 LYS Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 103 ASP Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain E residue 4 VAL Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 95 LYS Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain E residue 169 VAL Chi-restraints excluded: chain E residue 175 ILE Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 157 THR Chi-restraints excluded: chain F residue 176 PHE Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 139 VAL Chi-restraints excluded: chain G residue 165 ASP Chi-restraints excluded: chain H residue 15 LEU Chi-restraints excluded: chain H residue 30 LEU Chi-restraints excluded: chain H residue 127 GLU Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain K residue 4 GLU Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 14 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 76 VAL Chi-restraints excluded: chain K residue 77 ILE Chi-restraints excluded: chain K residue 84 CYS Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 127 VAL Chi-restraints excluded: chain M residue 22 GLN Chi-restraints excluded: chain M residue 30 SER Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain M residue 65 ILE Chi-restraints excluded: chain M residue 74 THR Chi-restraints excluded: chain M residue 75 GLU Chi-restraints excluded: chain M residue 81 ARG Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain M residue 135 VAL Chi-restraints excluded: chain N residue 4 ARG Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 47 VAL Chi-restraints excluded: chain N residue 52 ILE Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 72 ASP Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 47 VAL Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 88 LYS Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 35 SER Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 17 LEU Chi-restraints excluded: chain Q residue 28 SER Chi-restraints excluded: chain Q residue 58 GLN Chi-restraints excluded: chain Q residue 100 PHE Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 25 LEU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain R residue 66 HIS Chi-restraints excluded: chain R residue 94 THR Chi-restraints excluded: chain R residue 99 THR Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 39 THR Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 67 ASP Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 75 PHE Chi-restraints excluded: chain S residue 76 VAL Chi-restraints excluded: chain S residue 81 SER Chi-restraints excluded: chain S residue 97 LEU Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 10 VAL Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 9 GLU Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 53 GLN Chi-restraints excluded: chain U residue 71 ILE Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain U residue 88 ASP Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 35 GLU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 63 ILE Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 88 HIS Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 13 GLU Chi-restraints excluded: chain W residue 27 VAL Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 40 LYS Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 63 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 43 LYS Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain Y residue 5 GLU Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 15 ASN Chi-restraints excluded: chain Y residue 17 GLU Chi-restraints excluded: chain Y residue 31 GLN Chi-restraints excluded: chain Z residue 23 LEU Chi-restraints excluded: chain Z residue 24 LEU Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 22 THR Chi-restraints excluded: chain 0 residue 28 SER Chi-restraints excluded: chain 0 residue 29 VAL Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 16 THR Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 2 residue 9 VAL Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 11 LYS Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 33 THR Chi-restraints excluded: chain 3 residue 37 THR Chi-restraints excluded: chain 4 residue 9 LYS Chi-restraints excluded: chain 5 residue 24 SER Chi-restraints excluded: chain 5 residue 55 VAL Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 35 ASN Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 93 HIS Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 101 THR Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 130 LYS Chi-restraints excluded: chain b residue 140 LEU Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 209 VAL Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 139 ASN Chi-restraints excluded: chain c residue 148 ILE Chi-restraints excluded: chain c residue 150 VAL Chi-restraints excluded: chain c residue 161 ILE Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain d residue 8 LEU Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 72 ARG Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 172 VAL Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 198 LEU Chi-restraints excluded: chain d residue 201 GLU Chi-restraints excluded: chain e residue 12 GLU Chi-restraints excluded: chain e residue 13 LYS Chi-restraints excluded: chain e residue 14 LEU Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 20 VAL Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 73 VAL Chi-restraints excluded: chain e residue 113 VAL Chi-restraints excluded: chain e residue 133 ILE Chi-restraints excluded: chain f residue 18 VAL Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 56 LYS Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain f residue 100 SER Chi-restraints excluded: chain g residue 17 PHE Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 44 SER Chi-restraints excluded: chain g residue 49 LEU Chi-restraints excluded: chain g residue 65 LEU Chi-restraints excluded: chain g residue 82 SER Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain h residue 6 ILE Chi-restraints excluded: chain h residue 28 SER Chi-restraints excluded: chain h residue 60 LEU Chi-restraints excluded: chain h residue 91 LEU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain i residue 26 LYS Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 96 GLU Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain i residue 110 VAL Chi-restraints excluded: chain i residue 115 VAL Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 63 ASP Chi-restraints excluded: chain j residue 67 ILE Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 74 VAL Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 28 ASN Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 94 SER Chi-restraints excluded: chain k residue 106 ILE Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 120 CYS Chi-restraints excluded: chain k residue 124 LYS Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 48 LEU Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain m residue 22 TYR Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 48 SER Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain m residue 101 THR Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain n residue 32 ASP Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 46 LEU Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain o residue 14 PHE Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 57 ARG Chi-restraints excluded: chain o residue 65 LEU Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 26 ASN Chi-restraints excluded: chain p residue 34 GLU Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain q residue 12 VAL Chi-restraints excluded: chain q residue 19 SER Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 48 GLU Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 71 SER Chi-restraints excluded: chain q residue 74 LEU Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 12 LEU Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 70 LEU Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 17 ARG Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 23 GLU Chi-restraints excluded: chain u residue 33 ARG Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain u residue 42 THR Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 107 ASP Chi-restraints excluded: chain v residue 130 ASP Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 196 ILE Chi-restraints excluded: chain v residue 203 VAL Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 229 SER Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 244 ILE Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 321 ARG Chi-restraints excluded: chain v residue 329 LEU Chi-restraints excluded: chain w residue 18 ILE Chi-restraints excluded: chain w residue 19 ILE Chi-restraints excluded: chain w residue 76 GLN Chi-restraints excluded: chain w residue 89 THR Chi-restraints excluded: chain w residue 153 GLU Chi-restraints excluded: chain w residue 158 VAL Chi-restraints excluded: chain w residue 161 GLU Chi-restraints excluded: chain w residue 182 VAL Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 272 LEU Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 325 TYR Chi-restraints excluded: chain w residue 340 VAL Chi-restraints excluded: chain w residue 346 LEU Chi-restraints excluded: chain w residue 365 LEU Chi-restraints excluded: chain w residue 369 ASN Chi-restraints excluded: chain w residue 393 PHE Chi-restraints excluded: chain w residue 453 LEU Chi-restraints excluded: chain w residue 506 THR Chi-restraints excluded: chain w residue 510 ASN Chi-restraints excluded: chain w residue 516 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1104 random chunks: chunk 359 optimal weight: 8.9990 chunk 961 optimal weight: 6.9990 chunk 210 optimal weight: 50.0000 chunk 626 optimal weight: 7.9990 chunk 263 optimal weight: 10.0000 chunk 1068 optimal weight: 6.9990 chunk 886 optimal weight: 9.9990 chunk 494 optimal weight: 7.9990 chunk 88 optimal weight: 50.0000 chunk 353 optimal weight: 7.9990 chunk 560 optimal weight: 5.9990 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 167 ASN ** E 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 21 GLN ** G 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 142 GLN ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 93 GLN L 38 GLN N 107 ASN ** P 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 31 GLN U 68 ASN V 78 GLN V 88 HIS ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 25 ASN 2 6 GLN ** 2 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 57 ASN ** b 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 2 GLN c 122 GLN d 53 GLN ** d 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 88 ASN d 115 GLN ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 134 ASN e 145 ASN ** f 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 67 ASN k 14 GLN ** l 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 18 GLN p 26 ASN ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 156 HIS v 193 GLN v 235 GLN v 238 ASN ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8712 moved from start: 0.6247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 164156 Z= 0.290 Angle : 0.677 15.849 244631 Z= 0.348 Chirality : 0.038 0.406 31108 Planarity : 0.005 0.083 13809 Dihedral : 23.761 179.347 79795 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 24.66 Ramachandran Plot: Outliers : 0.37 % Allowed : 9.64 % Favored : 89.99 % Rotamer: Outliers : 8.68 % Allowed : 28.83 % Favored : 62.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.28 % 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: -1.94 (0.10), residues: 6564 helix: -0.00 (0.11), residues: 2081 sheet: -1.44 (0.15), residues: 1078 loop : -2.10 (0.10), residues: 3405 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP E 60 HIS 0.014 0.002 HIS Q 13 PHE 0.050 0.002 PHE u 36 TYR 0.036 0.002 TYR m 22 ARG 0.019 0.001 ARG k 68 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2549 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 469 poor density : 2080 time to evaluate : 6.729 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: C 50 THR cc_start: 0.9495 (m) cc_final: 0.9284 (p) REVERT: C 61 TYR cc_start: 0.8936 (t80) cc_final: 0.8618 (t80) REVERT: C 83 ASP cc_start: 0.9288 (OUTLIER) cc_final: 0.9010 (m-30) REVERT: C 131 MET cc_start: 0.8500 (mtt) cc_final: 0.7501 (mtt) REVERT: C 144 GLU cc_start: 0.8562 (mt-10) cc_final: 0.8093 (mt-10) REVERT: C 159 THR cc_start: 0.9178 (OUTLIER) cc_final: 0.8729 (p) REVERT: C 184 GLU cc_start: 0.9150 (mm-30) cc_final: 0.8750 (mm-30) REVERT: C 187 CYS cc_start: 0.8059 (m) cc_final: 0.7513 (p) REVERT: C 200 MET cc_start: 0.9062 (ptp) cc_final: 0.8857 (mtm) REVERT: C 224 MET cc_start: 0.8992 (mmm) cc_final: 0.8540 (mmt) REVERT: C 237 ARG cc_start: 0.8679 (mtt180) cc_final: 0.8211 (mtt-85) REVERT: D 27 ILE cc_start: 0.9716 (mt) cc_final: 0.9383 (tp) REVERT: D 39 ASP cc_start: 0.8934 (t70) cc_final: 0.8678 (t70) REVERT: D 125 TRP cc_start: 0.9516 (m100) cc_final: 0.9067 (m100) REVERT: D 126 ASN cc_start: 0.9069 (m-40) cc_final: 0.8601 (m-40) REVERT: D 167 ASN cc_start: 0.9593 (OUTLIER) cc_final: 0.9194 (t160) REVERT: E 1 MET cc_start: 0.8589 (tpt) cc_final: 0.7922 (ttp) REVERT: E 24 ASN cc_start: 0.8513 (t0) cc_final: 0.8200 (t0) REVERT: E 35 TYR cc_start: 0.9198 (t80) cc_final: 0.8839 (t80) REVERT: E 95 LYS cc_start: 0.9511 (OUTLIER) cc_final: 0.9149 (tmtt) REVERT: E 115 GLN cc_start: 0.9396 (tm-30) cc_final: 0.9194 (tm-30) REVERT: E 136 GLN cc_start: 0.9345 (mm-40) cc_final: 0.9027 (mm-40) REVERT: E 188 MET cc_start: 0.9273 (ttm) cc_final: 0.9022 (ttm) REVERT: F 18 GLU cc_start: 0.8899 (mt-10) cc_final: 0.8530 (mt-10) REVERT: F 89 THR cc_start: 0.6531 (m) cc_final: 0.5916 (p) REVERT: F 90 LEU cc_start: 0.9007 (OUTLIER) cc_final: 0.8572 (pp) REVERT: F 98 PHE cc_start: 0.9196 (t80) cc_final: 0.8815 (t80) REVERT: F 102 LEU cc_start: 0.9574 (pp) cc_final: 0.9273 (pp) REVERT: F 134 GLN cc_start: 0.9271 (mp10) cc_final: 0.9011 (mp10) REVERT: F 154 THR cc_start: 0.9433 (m) cc_final: 0.9066 (p) REVERT: F 174 PHE cc_start: 0.8361 (t80) cc_final: 0.7994 (t80) REVERT: F 176 PHE cc_start: 0.7444 (OUTLIER) cc_final: 0.7049 (t80) REVERT: G 31 GLU cc_start: 0.7681 (tm-30) cc_final: 0.7306 (tm-30) REVERT: G 87 GLN cc_start: 0.7669 (tm-30) cc_final: 0.6946 (tm-30) REVERT: G 132 LEU cc_start: 0.9455 (pt) cc_final: 0.9249 (pp) REVERT: G 146 ASP cc_start: 0.8780 (t0) cc_final: 0.8544 (t0) REVERT: H 8 LYS cc_start: 0.9087 (tptp) cc_final: 0.8715 (tppt) REVERT: H 60 GLU cc_start: 0.8900 (mm-30) cc_final: 0.8682 (mm-30) REVERT: I 116 MET cc_start: 0.3430 (mmm) cc_final: 0.3133 (mmm) REVERT: J 13 ARG cc_start: 0.6682 (mtt-85) cc_final: 0.6039 (mtt-85) REVERT: J 37 ARG cc_start: 0.9274 (tpt-90) cc_final: 0.8868 (tpp80) REVERT: J 71 ASP cc_start: 0.9064 (m-30) cc_final: 0.8769 (m-30) REVERT: J 86 GLN cc_start: 0.9162 (pt0) cc_final: 0.8931 (pp30) REVERT: J 90 GLU cc_start: 0.9325 (tp30) cc_final: 0.9094 (tp30) REVERT: J 92 MET cc_start: 0.9095 (tpp) cc_final: 0.8723 (tpp) REVERT: J 98 GLU cc_start: 0.8813 (mp0) cc_final: 0.8216 (pm20) REVERT: J 102 GLU cc_start: 0.8849 (OUTLIER) cc_final: 0.7605 (mp0) REVERT: J 108 MET cc_start: 0.8462 (tpp) cc_final: 0.8206 (mmm) REVERT: J 118 MET cc_start: 0.9066 (mtp) cc_final: 0.8685 (mmm) REVERT: J 131 ASN cc_start: 0.9277 (t0) cc_final: 0.8766 (t0) REVERT: J 136 GLN cc_start: 0.8282 (mp10) cc_final: 0.7940 (mp10) REVERT: K 17 ARG cc_start: 0.8284 (mtm-85) cc_final: 0.7931 (mtm-85) REVERT: K 31 ARG cc_start: 0.8301 (mmp-170) cc_final: 0.7959 (mpt-90) REVERT: K 66 LYS cc_start: 0.9496 (tppp) cc_final: 0.8810 (ttmm) REVERT: K 67 LYS cc_start: 0.9402 (tptp) cc_final: 0.8436 (tppp) REVERT: K 104 THR cc_start: 0.9360 (OUTLIER) cc_final: 0.9128 (m) REVERT: K 105 ARG cc_start: 0.8778 (mmm160) cc_final: 0.8532 (tpt90) REVERT: K 111 LYS cc_start: 0.9569 (ptmm) cc_final: 0.9298 (ptmm) REVERT: K 113 MET cc_start: 0.8165 (ttt) cc_final: 0.7509 (ttm) REVERT: M 2 LEU cc_start: 0.9590 (mm) cc_final: 0.9100 (mm) REVERT: M 34 LYS cc_start: 0.9332 (ttmt) cc_final: 0.9061 (ttpp) REVERT: M 45 GLN cc_start: 0.9633 (mt0) cc_final: 0.8982 (mp10) REVERT: M 47 GLU cc_start: 0.9306 (mm-30) cc_final: 0.9081 (mm-30) REVERT: M 81 ARG cc_start: 0.8748 (OUTLIER) cc_final: 0.8530 (mtt180) REVERT: M 82 MET cc_start: 0.9088 (tpp) cc_final: 0.8612 (mmt) REVERT: M 110 GLU cc_start: 0.8692 (tm-30) cc_final: 0.8380 (tm-30) REVERT: M 111 GLU cc_start: 0.9102 (mp0) cc_final: 0.8313 (pp20) REVERT: M 115 GLU cc_start: 0.9221 (mm-30) cc_final: 0.8540 (mm-30) REVERT: M 117 PHE cc_start: 0.8454 (m-10) cc_final: 0.8200 (m-80) REVERT: M 136 MET cc_start: 0.7481 (tmm) cc_final: 0.7164 (tmm) REVERT: N 6 SER cc_start: 0.9078 (t) cc_final: 0.8750 (p) REVERT: N 18 GLN cc_start: 0.9431 (tt0) cc_final: 0.9070 (tm-30) REVERT: N 20 MET cc_start: 0.9378 (tmm) cc_final: 0.9164 (ppp) REVERT: N 65 LEU cc_start: 0.9715 (OUTLIER) cc_final: 0.9449 (mm) REVERT: N 73 ASN cc_start: 0.9112 (m-40) cc_final: 0.8761 (t0) REVERT: N 82 GLU cc_start: 0.8902 (mp0) cc_final: 0.8522 (mp0) REVERT: N 94 TYR cc_start: 0.8182 (m-80) cc_final: 0.7938 (m-80) REVERT: N 102 PHE cc_start: 0.9416 (m-80) cc_final: 0.9165 (m-80) REVERT: O 16 ARG cc_start: 0.9689 (mmt-90) cc_final: 0.9119 (mmp80) REVERT: O 21 LEU cc_start: 0.9075 (mt) cc_final: 0.8819 (mt) REVERT: O 40 ILE cc_start: 0.9368 (mp) cc_final: 0.9024 (mt) REVERT: O 46 GLU cc_start: 0.8362 (pm20) cc_final: 0.7967 (pm20) REVERT: O 98 GLN cc_start: 0.9137 (tp-100) cc_final: 0.8707 (tp40) REVERT: P 2 ASN cc_start: 0.8797 (p0) cc_final: 0.8520 (p0) REVERT: P 5 LYS cc_start: 0.9537 (tmtt) cc_final: 0.9094 (tptp) REVERT: P 9 GLN cc_start: 0.9634 (tt0) cc_final: 0.9381 (tt0) REVERT: P 24 THR cc_start: 0.9091 (m) cc_final: 0.8692 (p) REVERT: P 36 LYS cc_start: 0.9720 (mmmt) cc_final: 0.9321 (tptp) REVERT: P 73 PHE cc_start: 0.9130 (m-10) cc_final: 0.8883 (m-10) REVERT: P 100 ARG cc_start: 0.9321 (ttm110) cc_final: 0.8828 (mtm-85) REVERT: Q 12 ARG cc_start: 0.8997 (ttp80) cc_final: 0.8660 (ttp-170) REVERT: Q 21 LYS cc_start: 0.9351 (tttp) cc_final: 0.9122 (tptm) REVERT: Q 24 TYR cc_start: 0.8988 (t80) cc_final: 0.8611 (t80) REVERT: Q 30 VAL cc_start: 0.9554 (t) cc_final: 0.9248 (p) REVERT: Q 43 GLN cc_start: 0.9677 (mt0) cc_final: 0.9363 (mt0) REVERT: Q 44 TYR cc_start: 0.8882 (m-80) cc_final: 0.8389 (m-80) REVERT: Q 48 ASP cc_start: 0.8077 (m-30) cc_final: 0.7524 (m-30) REVERT: Q 80 ASN cc_start: 0.9096 (t0) cc_final: 0.8802 (t0) REVERT: R 22 LEU cc_start: 0.9334 (OUTLIER) cc_final: 0.9010 (pp) REVERT: R 34 GLU cc_start: 0.8578 (mm-30) cc_final: 0.8234 (mm-30) REVERT: R 40 MET cc_start: 0.8228 (tpp) cc_final: 0.7973 (tpp) REVERT: R 48 LYS cc_start: 0.8736 (pttm) cc_final: 0.8499 (ptpp) REVERT: R 60 LYS cc_start: 0.9598 (mtmm) cc_final: 0.9204 (ptpp) REVERT: R 83 TYR cc_start: 0.9560 (t80) cc_final: 0.9048 (t80) REVERT: R 85 LYS cc_start: 0.9326 (ttmt) cc_final: 0.8822 (mtpt) REVERT: S 15 GLN cc_start: 0.8167 (mt0) cc_final: 0.7607 (mt0) REVERT: S 18 ARG cc_start: 0.9015 (ttm-80) cc_final: 0.8762 (ttp-170) REVERT: S 77 ASP cc_start: 0.9120 (p0) cc_final: 0.8792 (p0) REVERT: S 94 ASP cc_start: 0.8433 (m-30) cc_final: 0.8195 (m-30) REVERT: T 1 MET cc_start: 0.5651 (ptm) cc_final: 0.3187 (mmt) REVERT: T 48 GLN cc_start: 0.9140 (mm110) cc_final: 0.8891 (mm110) REVERT: T 54 GLU cc_start: 0.8929 (mp0) cc_final: 0.8728 (pm20) REVERT: T 68 LYS cc_start: 0.9292 (mmtm) cc_final: 0.9004 (mmmm) REVERT: T 69 ARG cc_start: 0.8843 (ttp-110) cc_final: 0.8607 (ttp-110) REVERT: T 77 ARG cc_start: 0.9331 (mmm-85) cc_final: 0.9080 (mmm-85) REVERT: U 21 ARG cc_start: 0.9172 (mmm-85) cc_final: 0.8924 (mmm-85) REVERT: U 45 GLN cc_start: 0.8223 (tm-30) cc_final: 0.7989 (tm-30) REVERT: U 53 GLN cc_start: 0.8948 (OUTLIER) cc_final: 0.8704 (mp10) REVERT: U 59 GLU cc_start: 0.8739 (tp30) cc_final: 0.8506 (tp30) REVERT: U 87 GLU cc_start: 0.9253 (OUTLIER) cc_final: 0.8636 (tm-30) REVERT: U 88 ASP cc_start: 0.9324 (t70) cc_final: 0.8927 (p0) REVERT: V 7 GLU cc_start: 0.7644 (tm-30) cc_final: 0.7425 (tm-30) REVERT: V 57 TYR cc_start: 0.8447 (m-10) cc_final: 0.8191 (m-10) REVERT: V 71 LYS cc_start: 0.9304 (mmmt) cc_final: 0.9022 (mmmt) REVERT: V 76 ASP cc_start: 0.9318 (t0) cc_final: 0.9075 (t0) REVERT: W 25 GLU cc_start: 0.7671 (pt0) cc_final: 0.6413 (pt0) REVERT: W 58 LYS cc_start: 0.9395 (mtpt) cc_final: 0.9175 (mtpp) REVERT: W 71 LYS cc_start: 0.9660 (mptt) cc_final: 0.9291 (ptpt) REVERT: W 73 ARG cc_start: 0.8578 (ptp-170) cc_final: 0.8328 (ptp-170) REVERT: X 69 GLU cc_start: 0.9488 (tp30) cc_final: 0.9054 (tp30) REVERT: Y 5 GLU cc_start: 0.9562 (OUTLIER) cc_final: 0.9295 (mp0) REVERT: Z 8 GLN cc_start: 0.8511 (tt0) cc_final: 0.8143 (tt0) REVERT: Z 13 ILE cc_start: 0.8525 (mt) cc_final: 0.8280 (pt) REVERT: Z 18 LYS cc_start: 0.8908 (pptt) cc_final: 0.8697 (ttpp) REVERT: Z 20 LYS cc_start: 0.9573 (mttp) cc_final: 0.9330 (mttp) REVERT: Z 36 GLU cc_start: 0.8274 (tm-30) cc_final: 0.8070 (tm-30) REVERT: Z 37 ARG cc_start: 0.9303 (mmt180) cc_final: 0.8309 (mmt180) REVERT: Z 46 MET cc_start: 0.8973 (OUTLIER) cc_final: 0.8401 (mmt) REVERT: 0 9 ARG cc_start: 0.8769 (mtt90) cc_final: 0.8376 (mtt90) REVERT: 0 15 ARG cc_start: 0.9227 (ttp80) cc_final: 0.8742 (ttp80) REVERT: 0 16 ARG cc_start: 0.9465 (mtt90) cc_final: 0.8936 (mtm-85) REVERT: 0 19 ASP cc_start: 0.8910 (m-30) cc_final: 0.8392 (m-30) REVERT: 1 26 LYS cc_start: 0.9307 (ttmm) cc_final: 0.9022 (mtmm) REVERT: 1 39 ASP cc_start: 0.9208 (t0) cc_final: 0.8864 (t0) REVERT: 2 6 GLN cc_start: 0.8643 (mt0) cc_final: 0.8098 (mt0) REVERT: 2 8 SER cc_start: 0.9338 (t) cc_final: 0.8936 (p) REVERT: 2 10 LEU cc_start: 0.9189 (tp) cc_final: 0.8778 (tt) REVERT: 2 11 LYS cc_start: 0.9520 (mtpt) cc_final: 0.8770 (ttmt) REVERT: 2 14 ARG cc_start: 0.9268 (tpp80) cc_final: 0.8818 (mpp80) REVERT: 2 26 ASN cc_start: 0.9490 (m-40) cc_final: 0.9046 (m-40) REVERT: 2 29 GLN cc_start: 0.9186 (mt0) cc_final: 0.8745 (mt0) REVERT: 2 30 VAL cc_start: 0.9730 (t) cc_final: 0.9268 (p) REVERT: 2 33 ARG cc_start: 0.9337 (mtm-85) cc_final: 0.8684 (mtm-85) REVERT: 2 41 ARG cc_start: 0.7575 (tmt170) cc_final: 0.6944 (tmt170) REVERT: 3 7 ARG cc_start: 0.8525 (mmm-85) cc_final: 0.6857 (mmm-85) REVERT: 3 25 HIS cc_start: 0.9066 (m-70) cc_final: 0.8785 (m-70) REVERT: 3 37 THR cc_start: 0.8967 (m) cc_final: 0.8596 (t) REVERT: 3 49 VAL cc_start: 0.9484 (t) cc_final: 0.9258 (p) REVERT: 4 2 LYS cc_start: 0.8187 (mmmm) cc_final: 0.7553 (mmmm) REVERT: 4 4 ARG cc_start: 0.8708 (mtm-85) cc_final: 0.8353 (mtt90) REVERT: 4 9 LYS cc_start: 0.9485 (OUTLIER) cc_final: 0.8782 (tttt) REVERT: 5 57 ASN cc_start: 0.6305 (OUTLIER) cc_final: 0.5524 (m110) REVERT: b 22 TRP cc_start: 0.8529 (p-90) cc_final: 0.7226 (p-90) REVERT: b 23 ASN cc_start: 0.9051 (t0) cc_final: 0.8596 (t0) REVERT: b 49 PHE cc_start: 0.8647 (p90) cc_final: 0.8370 (p90) REVERT: b 95 TRP cc_start: 0.8829 (t60) cc_final: 0.7728 (t60) REVERT: b 99 MET cc_start: 0.8471 (pmm) cc_final: 0.7525 (pmm) REVERT: b 180 ILE cc_start: 0.9533 (OUTLIER) cc_final: 0.9117 (tp) REVERT: c 45 GLU cc_start: 0.8788 (tt0) cc_final: 0.8199 (pt0) REVERT: c 66 THR cc_start: 0.8908 (m) cc_final: 0.8594 (p) REVERT: c 109 GLU cc_start: 0.9213 (mp0) cc_final: 0.9004 (pm20) REVERT: c 111 ASP cc_start: 0.9061 (t70) cc_final: 0.8591 (p0) REVERT: c 117 ASP cc_start: 0.8902 (m-30) cc_final: 0.8622 (m-30) REVERT: c 118 SER cc_start: 0.9559 (t) cc_final: 0.9236 (p) REVERT: c 138 GLN cc_start: 0.8735 (pp30) cc_final: 0.8468 (pp30) REVERT: c 141 MET cc_start: 0.8740 (mmp) cc_final: 0.6998 (mmp) REVERT: c 149 LYS cc_start: 0.9267 (ttmt) cc_final: 0.8350 (tttp) REVERT: c 151 GLU cc_start: 0.8982 (tt0) cc_final: 0.8330 (tm-30) REVERT: c 153 SER cc_start: 0.9212 (m) cc_final: 0.8424 (t) REVERT: c 169 GLU cc_start: 0.8412 (tp30) cc_final: 0.7986 (tm-30) REVERT: c 177 LEU cc_start: 0.9598 (mt) cc_final: 0.9349 (mt) REVERT: c 182 ASP cc_start: 0.8630 (t0) cc_final: 0.8162 (t0) REVERT: c 200 TRP cc_start: 0.8894 (m-90) cc_final: 0.8174 (m-90) REVERT: d 49 ASP cc_start: 0.9175 (p0) cc_final: 0.8867 (p0) REVERT: d 58 GLN cc_start: 0.8705 (mm-40) cc_final: 0.8411 (mm110) REVERT: d 62 ARG cc_start: 0.8435 (mtt180) cc_final: 0.8141 (mtt-85) REVERT: d 64 TYR cc_start: 0.8084 (m-80) cc_final: 0.7555 (m-80) REVERT: d 68 GLU cc_start: 0.8267 (tp30) cc_final: 0.7704 (tp30) REVERT: d 70 GLN cc_start: 0.8719 (mt0) cc_final: 0.8438 (mm-40) REVERT: d 71 PHE cc_start: 0.9668 (t80) cc_final: 0.9422 (t80) REVERT: d 102 TYR cc_start: 0.8975 (t80) cc_final: 0.8545 (t80) REVERT: d 123 MET cc_start: 0.8230 (tmm) cc_final: 0.7950 (tmm) REVERT: e 10 LEU cc_start: 0.9326 (mm) cc_final: 0.9002 (mt) REVERT: e 44 ARG cc_start: 0.9096 (mtp-110) cc_final: 0.8814 (mtp85) REVERT: e 51 LYS cc_start: 0.9195 (ttpp) cc_final: 0.8940 (ttpp) REVERT: e 54 GLU cc_start: 0.8814 (OUTLIER) cc_final: 0.8521 (mp0) REVERT: e 60 GLN cc_start: 0.8877 (pp30) cc_final: 0.8591 (pp30) REVERT: e 64 GLU cc_start: 0.9123 (mm-30) cc_final: 0.8787 (mp0) REVERT: e 70 MET cc_start: 0.8958 (tpp) cc_final: 0.8514 (tpp) REVERT: e 95 MET cc_start: 0.8889 (ptm) cc_final: 0.8148 (ppp) REVERT: e 96 GLN cc_start: 0.9014 (tt0) cc_final: 0.8663 (mt0) REVERT: e 104 ILE cc_start: 0.9260 (tp) cc_final: 0.8948 (mm) REVERT: e 111 ARG cc_start: 0.8725 (ptm-80) cc_final: 0.7797 (ttm110) REVERT: f 1 MET cc_start: 0.8756 (mtm) cc_final: 0.8379 (mpp) REVERT: f 9 MET cc_start: 0.8422 (mpp) cc_final: 0.8098 (mpp) REVERT: f 21 MET cc_start: 0.9220 (mpp) cc_final: 0.8931 (mpp) REVERT: f 56 LYS cc_start: 0.8941 (OUTLIER) cc_final: 0.8279 (mmmt) REVERT: f 75 GLU cc_start: 0.9529 (mm-30) cc_final: 0.9110 (mm-30) REVERT: f 90 MET cc_start: 0.8217 (mtt) cc_final: 0.7699 (mtt) REVERT: g 17 PHE cc_start: 0.8667 (OUTLIER) cc_final: 0.8030 (p90) REVERT: g 30 MET cc_start: 0.7871 (ttp) cc_final: 0.7512 (ttp) REVERT: g 36 SER cc_start: 0.9195 (m) cc_final: 0.8536 (p) REVERT: h 4 ASP cc_start: 0.8520 (t0) cc_final: 0.7493 (t0) REVERT: h 6 ILE cc_start: 0.9650 (OUTLIER) cc_final: 0.9432 (tp) REVERT: h 14 ARG cc_start: 0.9100 (ttm110) cc_final: 0.8297 (ttp-170) REVERT: h 26 MET cc_start: 0.9035 (ptp) cc_final: 0.8513 (pmm) REVERT: h 74 ILE cc_start: 0.9319 (pt) cc_final: 0.8827 (pt) REVERT: h 75 GLN cc_start: 0.8905 (tp40) cc_final: 0.8464 (mm-40) REVERT: h 76 ARG cc_start: 0.8643 (tpt170) cc_final: 0.8029 (tpt90) REVERT: h 85 TYR cc_start: 0.9414 (m-80) cc_final: 0.9100 (m-80) REVERT: h 87 ARG cc_start: 0.9045 (tpp80) cc_final: 0.8290 (tpp80) REVERT: h 125 ILE cc_start: 0.9448 (mt) cc_final: 0.9150 (mp) REVERT: i 56 MET cc_start: 0.8817 (pmm) cc_final: 0.8434 (pmm) REVERT: j 42 LEU cc_start: 0.8480 (mt) cc_final: 0.8260 (mp) REVERT: j 63 ASP cc_start: 0.8416 (OUTLIER) cc_final: 0.8184 (t0) REVERT: j 66 GLU cc_start: 0.8312 (pm20) cc_final: 0.7887 (pm20) REVERT: j 69 THR cc_start: 0.8915 (OUTLIER) cc_final: 0.8610 (p) REVERT: j 97 ASP cc_start: 0.9232 (t70) cc_final: 0.8569 (t0) REVERT: k 55 ARG cc_start: 0.8840 (mtm-85) cc_final: 0.8404 (ptm160) REVERT: k 60 PHE cc_start: 0.9684 (t80) cc_final: 0.9384 (t80) REVERT: k 81 LEU cc_start: 0.9395 (pp) cc_final: 0.9102 (pp) REVERT: k 97 ARG cc_start: 0.9217 (mmm-85) cc_final: 0.9006 (mmm-85) REVERT: k 115 ILE cc_start: 0.9605 (OUTLIER) cc_final: 0.9402 (pt) REVERT: l 53 ARG cc_start: 0.9158 (mmm-85) cc_final: 0.8504 (mmm-85) REVERT: l 55 ARG cc_start: 0.8357 (tpp80) cc_final: 0.7903 (tpp80) REVERT: l 69 GLU cc_start: 0.9118 (mt-10) cc_final: 0.7879 (mm-30) REVERT: l 85 ARG cc_start: 0.8692 (ttp80) cc_final: 0.8406 (ttp80) REVERT: m 11 HIS cc_start: 0.8158 (t-90) cc_final: 0.7843 (t70) REVERT: m 12 LYS cc_start: 0.8599 (mmtt) cc_final: 0.8061 (mmmt) REVERT: m 16 ILE cc_start: 0.9171 (mp) cc_final: 0.8843 (mm) REVERT: m 74 MET cc_start: 0.9457 (mtm) cc_final: 0.9105 (mtp) REVERT: m 80 MET cc_start: 0.9062 (ttt) cc_final: 0.8321 (tmm) REVERT: m 102 LYS cc_start: 0.9353 (tttt) cc_final: 0.8744 (tttp) REVERT: n 22 LYS cc_start: 0.8691 (pptt) cc_final: 0.8356 (pptt) REVERT: n 54 ASP cc_start: 0.9261 (t0) cc_final: 0.8998 (t70) REVERT: n 76 LYS cc_start: 0.9503 (tptm) cc_final: 0.8946 (tptt) REVERT: n 92 GLU cc_start: 0.9169 (mm-30) cc_final: 0.8926 (mm-30) REVERT: n 96 LEU cc_start: 0.9257 (tp) cc_final: 0.8664 (mt) REVERT: o 14 PHE cc_start: 0.8849 (OUTLIER) cc_final: 0.8392 (m-80) REVERT: o 16 ARG cc_start: 0.8455 (mmp80) cc_final: 0.8006 (mmp80) REVERT: o 25 GLU cc_start: 0.8953 (mp0) cc_final: 0.8555 (mp0) REVERT: o 63 ARG cc_start: 0.9131 (tpm170) cc_final: 0.8677 (tpm170) REVERT: o 70 LYS cc_start: 0.9754 (ttpp) cc_final: 0.9399 (ttmm) REVERT: o 71 ARG cc_start: 0.7501 (mtm-85) cc_final: 0.7101 (mtm-85) REVERT: p 13 LYS cc_start: 0.8919 (mptt) cc_final: 0.8673 (mptt) REVERT: p 26 ASN cc_start: 0.9479 (OUTLIER) cc_final: 0.9106 (m110) REVERT: p 31 ARG cc_start: 0.9188 (tmm-80) cc_final: 0.8956 (tmm-80) REVERT: p 77 GLU cc_start: 0.9039 (mm-30) cc_final: 0.8778 (mm-30) REVERT: q 52 CYS cc_start: 0.8929 (p) cc_final: 0.8503 (p) REVERT: q 59 GLU cc_start: 0.7605 (mp0) cc_final: 0.7126 (mp0) REVERT: q 71 SER cc_start: 0.9585 (OUTLIER) cc_final: 0.9147 (t) REVERT: q 79 GLU cc_start: 0.8631 (tm-30) cc_final: 0.8017 (tm-30) REVERT: r 29 LYS cc_start: 0.9575 (tppt) cc_final: 0.9192 (mmtt) REVERT: r 37 LYS cc_start: 0.9664 (mtpt) cc_final: 0.9304 (mtpp) REVERT: s 43 MET cc_start: 0.8929 (mtp) cc_final: 0.8727 (mtt) REVERT: s 55 GLN cc_start: 0.8564 (pp30) cc_final: 0.8298 (pp30) REVERT: s 63 ASP cc_start: 0.8746 (t70) cc_final: 0.8382 (t0) REVERT: s 65 MET cc_start: 0.7872 (ptp) cc_final: 0.7621 (ptp) REVERT: t 7 LYS cc_start: 0.9292 (OUTLIER) cc_final: 0.8963 (ptpp) REVERT: t 11 ILE cc_start: 0.9411 (pt) cc_final: 0.9186 (tp) REVERT: t 14 GLU cc_start: 0.9272 (tp30) cc_final: 0.8983 (tp30) REVERT: t 17 ARG cc_start: 0.9408 (OUTLIER) cc_final: 0.9160 (tmm-80) REVERT: t 23 ARG cc_start: 0.9597 (mmm-85) cc_final: 0.9186 (mmt90) REVERT: t 31 ILE cc_start: 0.9752 (mm) cc_final: 0.9552 (mm) REVERT: t 42 ASP cc_start: 0.8652 (t0) cc_final: 0.8308 (p0) REVERT: u 20 ARG cc_start: 0.8233 (ptp90) cc_final: 0.6746 (tpt170) REVERT: u 44 ARG cc_start: 0.8734 (tpp-160) cc_final: 0.8360 (tpp-160) REVERT: u 46 ARG cc_start: 0.8503 (tpp80) cc_final: 0.7973 (tpp80) REVERT: v 134 MET cc_start: 0.9094 (tpp) cc_final: 0.8570 (tpp) REVERT: v 161 GLU cc_start: 0.7661 (mt-10) cc_final: 0.7449 (mt-10) REVERT: v 199 SER cc_start: 0.9431 (p) cc_final: 0.9094 (t) REVERT: v 206 MET cc_start: 0.9217 (mmm) cc_final: 0.8535 (mmm) REVERT: v 211 ASP cc_start: 0.8513 (p0) cc_final: 0.7983 (p0) REVERT: v 248 HIS cc_start: 0.8922 (t-90) cc_final: 0.8541 (t-90) REVERT: v 282 GLU cc_start: 0.8402 (pp20) cc_final: 0.8046 (pp20) REVERT: v 290 GLU cc_start: 0.9525 (tp30) cc_final: 0.8877 (tp30) REVERT: v 303 ARG cc_start: 0.7522 (OUTLIER) cc_final: 0.7230 (ptp-170) REVERT: v 311 ASN cc_start: 0.9076 (t0) cc_final: 0.8560 (t0) REVERT: v 319 ASP cc_start: 0.9036 (m-30) cc_final: 0.8629 (t70) REVERT: v 333 MET cc_start: 0.9343 (mmm) cc_final: 0.8701 (mmm) REVERT: v 334 GLU cc_start: 0.8864 (mt-10) cc_final: 0.8638 (mm-30) REVERT: v 342 GLU cc_start: 0.9441 (mt-10) cc_final: 0.9081 (mm-30) REVERT: w 100 TYR cc_start: 0.9230 (m-80) cc_final: 0.8671 (m-80) REVERT: w 152 MET cc_start: 0.8890 (mmt) cc_final: 0.8602 (mmt) REVERT: w 163 LYS cc_start: 0.8932 (mttt) cc_final: 0.8579 (mmmt) REVERT: w 192 LEU cc_start: 0.9324 (mp) cc_final: 0.8746 (tp) REVERT: w 205 ARG cc_start: 0.8794 (mmm160) cc_final: 0.8439 (mmm160) REVERT: w 314 ARG cc_start: 0.7883 (mmt-90) cc_final: 0.7518 (mmt-90) REVERT: w 331 LEU cc_start: 0.9280 (mm) cc_final: 0.8714 (tp) REVERT: w 339 ASP cc_start: 0.8927 (m-30) cc_final: 0.8558 (m-30) REVERT: w 400 ARG cc_start: 0.8047 (ttm170) cc_final: 0.6642 (ttm170) REVERT: w 501 LEU cc_start: 0.8167 (mp) cc_final: 0.7135 (tp) REVERT: w 510 ASN cc_start: 0.9348 (OUTLIER) cc_final: 0.8709 (p0) outliers start: 469 outliers final: 366 residues processed: 2291 average time/residue: 1.3242 time to fit residues: 5225.0884 Evaluate side-chains 2376 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 398 poor density : 1978 time to evaluate : 5.820 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 8 THR Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 83 ASP Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 97 ASP Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 249 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 264 LYS Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 103 ASP Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 167 ASN Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 177 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 90 GLN Chi-restraints excluded: chain E residue 95 LYS Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain E residue 169 VAL Chi-restraints excluded: chain E residue 175 ILE Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 157 THR Chi-restraints excluded: chain F residue 176 PHE Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain H residue 11 ASN Chi-restraints excluded: chain H residue 15 LEU Chi-restraints excluded: chain H residue 30 LEU Chi-restraints excluded: chain H residue 40 THR Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain H residue 127 GLU Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain K residue 4 GLU Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 14 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 76 VAL Chi-restraints excluded: chain K residue 77 ILE Chi-restraints excluded: chain K residue 84 CYS Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain K residue 104 THR Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 127 VAL Chi-restraints excluded: chain M residue 22 GLN Chi-restraints excluded: chain M residue 24 THR Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain M residue 65 ILE Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 75 GLU Chi-restraints excluded: chain M residue 81 ARG Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain M residue 135 VAL Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 47 VAL Chi-restraints excluded: chain N residue 52 ILE Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 72 ASP Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 47 VAL Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 88 LYS Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 29 VAL Chi-restraints excluded: chain P residue 35 SER Chi-restraints excluded: chain P residue 64 SER Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 17 LEU Chi-restraints excluded: chain Q residue 28 SER Chi-restraints excluded: chain Q residue 58 GLN Chi-restraints excluded: chain Q residue 93 ILE Chi-restraints excluded: chain Q residue 100 PHE Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 25 LEU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain R residue 66 HIS Chi-restraints excluded: chain R residue 94 THR Chi-restraints excluded: chain S residue 1 MET Chi-restraints excluded: chain S residue 12 SER Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 67 ASP Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 72 THR Chi-restraints excluded: chain S residue 76 VAL Chi-restraints excluded: chain S residue 81 SER Chi-restraints excluded: chain T residue 8 LEU Chi-restraints excluded: chain T residue 10 VAL Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 74 ILE Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 53 GLN Chi-restraints excluded: chain U residue 71 ILE Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 13 GLU Chi-restraints excluded: chain W residue 27 VAL Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 40 LYS Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 19 HIS Chi-restraints excluded: chain X residue 43 LYS Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain Y residue 5 GLU Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 15 ASN Chi-restraints excluded: chain Y residue 17 GLU Chi-restraints excluded: chain Z residue 24 LEU Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain Z residue 53 MET Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 22 THR Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 26 SER Chi-restraints excluded: chain 0 residue 28 SER Chi-restraints excluded: chain 0 residue 29 VAL Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 16 THR Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 2 residue 9 VAL Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 33 THR Chi-restraints excluded: chain 4 residue 9 LYS Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 5 residue 24 SER Chi-restraints excluded: chain 5 residue 57 ASN Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 5 residue 118 ILE Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 35 ASN Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 93 HIS Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 101 THR Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 140 LEU Chi-restraints excluded: chain b residue 166 ASP Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 196 ASP Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 128 MET Chi-restraints excluded: chain c residue 150 VAL Chi-restraints excluded: chain c residue 161 ILE Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain d residue 8 LEU Chi-restraints excluded: chain d residue 44 LYS Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 72 ARG Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 172 VAL Chi-restraints excluded: chain d residue 180 THR Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 201 GLU Chi-restraints excluded: chain e residue 14 LEU Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 20 VAL Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 113 VAL Chi-restraints excluded: chain f residue 18 VAL Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 56 LYS Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain f residue 100 SER Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 17 PHE Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 49 LEU Chi-restraints excluded: chain g residue 73 GLU Chi-restraints excluded: chain g residue 82 SER Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain h residue 6 ILE Chi-restraints excluded: chain h residue 28 SER Chi-restraints excluded: chain h residue 60 LEU Chi-restraints excluded: chain h residue 91 LEU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain i residue 26 LYS Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 96 GLU Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain i residue 110 VAL Chi-restraints excluded: chain i residue 115 VAL Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 63 ASP Chi-restraints excluded: chain j residue 67 ILE Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 41 LEU Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 86 LYS Chi-restraints excluded: chain k residue 94 SER Chi-restraints excluded: chain k residue 106 ILE Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 124 LYS Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain m residue 15 VAL Chi-restraints excluded: chain m residue 19 THR Chi-restraints excluded: chain m residue 22 TYR Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 48 SER Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain m residue 101 THR Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 46 LEU Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain o residue 14 PHE Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 57 ARG Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 26 ASN Chi-restraints excluded: chain p residue 34 GLU Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 48 GLU Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 63 CYS Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 71 SER Chi-restraints excluded: chain q residue 74 LEU Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 38 ILE Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 12 LEU Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 70 LEU Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 7 LYS Chi-restraints excluded: chain t residue 17 ARG Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 38 ILE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 58 ASP Chi-restraints excluded: chain t residue 82 ILE Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 33 ARG Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain u residue 42 THR Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 107 ASP Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 196 ILE Chi-restraints excluded: chain v residue 203 VAL Chi-restraints excluded: chain v residue 205 VAL Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 244 ILE Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 303 ARG Chi-restraints excluded: chain v residue 321 ARG Chi-restraints excluded: chain w residue 19 ILE Chi-restraints excluded: chain w residue 89 THR Chi-restraints excluded: chain w residue 113 ILE Chi-restraints excluded: chain w residue 153 GLU Chi-restraints excluded: chain w residue 158 VAL Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 272 LEU Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 325 TYR Chi-restraints excluded: chain w residue 340 VAL Chi-restraints excluded: chain w residue 365 LEU Chi-restraints excluded: chain w residue 369 ASN Chi-restraints excluded: chain w residue 393 PHE Chi-restraints excluded: chain w residue 462 VAL Chi-restraints excluded: chain w residue 506 THR Chi-restraints excluded: chain w residue 510 ASN Chi-restraints excluded: chain w residue 516 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1104 random chunks: chunk 1029 optimal weight: 5.9990 chunk 120 optimal weight: 20.0000 chunk 608 optimal weight: 0.9990 chunk 780 optimal weight: 20.0000 chunk 604 optimal weight: 20.0000 chunk 899 optimal weight: 10.0000 chunk 596 optimal weight: 0.7980 chunk 1064 optimal weight: 1.9990 chunk 665 optimal weight: 20.0000 chunk 648 optimal weight: 20.0000 chunk 491 optimal weight: 5.9990 overall best weight: 3.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 142 GLN ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 40 HIS ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 130 HIS K 13 ASN K 29 HIS L 38 GLN N 9 GLN ** P 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN R 87 GLN ** S 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 20 ASN Y 31 GLN ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 57 ASN ** b 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 2 GLN c 122 GLN d 58 GLN d 115 GLN d 130 ASN ** f 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 14 GLN ** k 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 71 HIS ** l 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 18 GLN ** p 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 30 ASN ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 193 GLN v 235 GLN v 263 GLN ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 323 ASN ** w 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8668 moved from start: 0.6165 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 164156 Z= 0.178 Angle : 0.622 16.955 244631 Z= 0.317 Chirality : 0.035 0.401 31108 Planarity : 0.005 0.073 13809 Dihedral : 23.676 178.380 79795 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 19.42 Ramachandran Plot: Outliers : 0.32 % Allowed : 9.66 % Favored : 90.02 % Rotamer: Outliers : 6.91 % Allowed : 31.38 % Favored : 61.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.27 % 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: -1.77 (0.10), residues: 6564 helix: 0.15 (0.11), residues: 2079 sheet: -1.35 (0.15), residues: 1069 loop : -2.00 (0.10), residues: 3416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP E 60 HIS 0.014 0.001 HIS s 13 PHE 0.048 0.002 PHE u 36 TYR 0.043 0.002 TYR b 212 ARG 0.015 0.001 ARG l 35 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2497 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 373 poor density : 2124 time to evaluate : 6.693 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: C 61 TYR cc_start: 0.8888 (t80) cc_final: 0.8652 (t80) REVERT: C 81 GLU cc_start: 0.8158 (mm-30) cc_final: 0.7856 (mm-30) REVERT: C 83 ASP cc_start: 0.9303 (OUTLIER) cc_final: 0.8941 (m-30) REVERT: C 89 ASN cc_start: 0.9060 (m110) cc_final: 0.8651 (m-40) REVERT: C 99 GLU cc_start: 0.6586 (mp0) cc_final: 0.6090 (mp0) REVERT: C 131 MET cc_start: 0.8328 (mtt) cc_final: 0.7387 (mtt) REVERT: C 144 GLU cc_start: 0.8404 (mt-10) cc_final: 0.8033 (mt-10) REVERT: C 159 THR cc_start: 0.9257 (OUTLIER) cc_final: 0.8750 (p) REVERT: C 184 GLU cc_start: 0.9116 (mm-30) cc_final: 0.8591 (mm-30) REVERT: C 224 MET cc_start: 0.8887 (mmm) cc_final: 0.8638 (mmt) REVERT: D 11 MET cc_start: 0.8461 (mtp) cc_final: 0.8219 (mtm) REVERT: D 27 ILE cc_start: 0.9689 (mt) cc_final: 0.9416 (tp) REVERT: D 39 ASP cc_start: 0.8978 (t70) cc_final: 0.8694 (t70) REVERT: D 110 THR cc_start: 0.8821 (OUTLIER) cc_final: 0.8520 (t) REVERT: D 125 TRP cc_start: 0.9520 (m100) cc_final: 0.9067 (m100) REVERT: D 126 ASN cc_start: 0.9037 (m-40) cc_final: 0.8552 (m-40) REVERT: E 1 MET cc_start: 0.8505 (tpt) cc_final: 0.7913 (ttp) REVERT: E 24 ASN cc_start: 0.8345 (t0) cc_final: 0.7899 (t0) REVERT: E 35 TYR cc_start: 0.9163 (t80) cc_final: 0.8727 (t80) REVERT: E 95 LYS cc_start: 0.9483 (OUTLIER) cc_final: 0.9158 (tmtt) REVERT: E 115 GLN cc_start: 0.9433 (tm-30) cc_final: 0.9187 (tm-30) REVERT: E 136 GLN cc_start: 0.9319 (mm-40) cc_final: 0.9022 (mm-40) REVERT: E 188 MET cc_start: 0.9305 (ttm) cc_final: 0.8980 (ttm) REVERT: F 21 TYR cc_start: 0.5925 (m-80) cc_final: 0.5439 (m-80) REVERT: F 25 MET cc_start: 0.8503 (ptm) cc_final: 0.7344 (ppp) REVERT: F 89 THR cc_start: 0.6553 (m) cc_final: 0.5914 (p) REVERT: F 90 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8343 (pp) REVERT: F 95 MET cc_start: 0.8691 (OUTLIER) cc_final: 0.8471 (ttm) REVERT: F 96 TRP cc_start: 0.8078 (m100) cc_final: 0.7477 (m100) REVERT: F 98 PHE cc_start: 0.9165 (t80) cc_final: 0.8895 (t80) REVERT: F 154 THR cc_start: 0.9400 (m) cc_final: 0.8982 (p) REVERT: F 174 PHE cc_start: 0.8341 (t80) cc_final: 0.7963 (t80) REVERT: F 176 PHE cc_start: 0.7223 (OUTLIER) cc_final: 0.6784 (t80) REVERT: G 31 GLU cc_start: 0.7707 (tm-30) cc_final: 0.7329 (tm-30) REVERT: G 57 TYR cc_start: 0.8236 (m-10) cc_final: 0.8005 (m-10) REVERT: G 146 ASP cc_start: 0.8756 (t0) cc_final: 0.8538 (t0) REVERT: H 8 LYS cc_start: 0.9048 (tptp) cc_final: 0.8675 (tppt) REVERT: H 60 GLU cc_start: 0.8905 (mm-30) cc_final: 0.8677 (mm-30) REVERT: I 116 MET cc_start: 0.3405 (mmm) cc_final: 0.3102 (mmm) REVERT: J 36 LEU cc_start: 0.9571 (mm) cc_final: 0.9359 (mm) REVERT: J 37 ARG cc_start: 0.9208 (tpt-90) cc_final: 0.8812 (tpp80) REVERT: J 71 ASP cc_start: 0.9006 (m-30) cc_final: 0.8737 (m-30) REVERT: J 90 GLU cc_start: 0.9335 (tp30) cc_final: 0.9127 (tp30) REVERT: J 92 MET cc_start: 0.9127 (tpp) cc_final: 0.8876 (tpp) REVERT: J 96 ARG cc_start: 0.8966 (mmm160) cc_final: 0.8695 (mmm160) REVERT: J 98 GLU cc_start: 0.8748 (mp0) cc_final: 0.8347 (pm20) REVERT: J 102 GLU cc_start: 0.8802 (OUTLIER) cc_final: 0.7563 (mt-10) REVERT: J 118 MET cc_start: 0.9079 (mtp) cc_final: 0.8707 (mmm) REVERT: J 129 GLU cc_start: 0.8799 (tp30) cc_final: 0.8512 (tp30) REVERT: J 131 ASN cc_start: 0.9315 (t0) cc_final: 0.8934 (t0) REVERT: J 140 LEU cc_start: 0.9060 (tt) cc_final: 0.8853 (tt) REVERT: K 23 LYS cc_start: 0.8812 (ttmm) cc_final: 0.8563 (ttpp) REVERT: K 31 ARG cc_start: 0.8209 (mmp-170) cc_final: 0.7853 (mpt-90) REVERT: K 32 TYR cc_start: 0.7688 (OUTLIER) cc_final: 0.7188 (p90) REVERT: K 66 LYS cc_start: 0.9471 (tppp) cc_final: 0.8932 (ttmm) REVERT: K 104 THR cc_start: 0.9395 (OUTLIER) cc_final: 0.8967 (m) REVERT: K 105 ARG cc_start: 0.8716 (mmm160) cc_final: 0.8465 (tpt90) REVERT: K 111 LYS cc_start: 0.9601 (ptmm) cc_final: 0.9180 (ptmm) REVERT: K 112 PHE cc_start: 0.8832 (m-80) cc_final: 0.8471 (m-80) REVERT: K 113 MET cc_start: 0.8050 (ttt) cc_final: 0.7539 (ttm) REVERT: L 38 GLN cc_start: 0.9077 (tt0) cc_final: 0.8466 (tp40) REVERT: L 50 PHE cc_start: 0.8573 (t80) cc_final: 0.7882 (t80) REVERT: L 96 LYS cc_start: 0.9028 (OUTLIER) cc_final: 0.8687 (mmtp) REVERT: M 2 LEU cc_start: 0.9567 (mm) cc_final: 0.9006 (mm) REVERT: M 17 ASN cc_start: 0.8345 (t0) cc_final: 0.8071 (t0) REVERT: M 34 LYS cc_start: 0.9345 (ttmt) cc_final: 0.9057 (ttpp) REVERT: M 47 GLU cc_start: 0.9266 (mm-30) cc_final: 0.9031 (mm-30) REVERT: M 110 GLU cc_start: 0.8661 (tm-30) cc_final: 0.8364 (tm-30) REVERT: M 111 GLU cc_start: 0.9061 (mp0) cc_final: 0.8185 (pp20) REVERT: M 115 GLU cc_start: 0.9182 (mm-30) cc_final: 0.8402 (mm-30) REVERT: M 136 MET cc_start: 0.7466 (tmm) cc_final: 0.7162 (tmm) REVERT: N 2 ARG cc_start: 0.8788 (OUTLIER) cc_final: 0.8395 (tmt170) REVERT: N 18 GLN cc_start: 0.9428 (tt0) cc_final: 0.8985 (tm-30) REVERT: N 20 MET cc_start: 0.9399 (tmm) cc_final: 0.9193 (ppp) REVERT: N 43 GLU cc_start: 0.8683 (tp30) cc_final: 0.8340 (tp30) REVERT: N 65 LEU cc_start: 0.9688 (OUTLIER) cc_final: 0.9370 (mm) REVERT: N 73 ASN cc_start: 0.9117 (m-40) cc_final: 0.8763 (t0) REVERT: N 82 GLU cc_start: 0.8869 (mp0) cc_final: 0.8613 (mp0) REVERT: N 94 TYR cc_start: 0.7905 (m-80) cc_final: 0.7645 (m-80) REVERT: N 102 PHE cc_start: 0.9386 (m-80) cc_final: 0.9134 (m-80) REVERT: N 110 MET cc_start: 0.8340 (mmm) cc_final: 0.7952 (mmm) REVERT: O 16 ARG cc_start: 0.9660 (mmt-90) cc_final: 0.9055 (mmp80) REVERT: O 17 LYS cc_start: 0.9409 (OUTLIER) cc_final: 0.9195 (tptp) REVERT: O 24 THR cc_start: 0.9533 (m) cc_final: 0.9110 (p) REVERT: O 46 GLU cc_start: 0.8323 (pm20) cc_final: 0.7942 (pm20) REVERT: O 85 LYS cc_start: 0.9570 (tppt) cc_final: 0.9337 (mttp) REVERT: O 98 GLN cc_start: 0.9157 (tp-100) cc_final: 0.8740 (tp40) REVERT: P 2 ASN cc_start: 0.8833 (p0) cc_final: 0.8563 (p0) REVERT: P 5 LYS cc_start: 0.9526 (tmtt) cc_final: 0.9132 (tptp) REVERT: P 24 THR cc_start: 0.8914 (m) cc_final: 0.8506 (p) REVERT: P 36 LYS cc_start: 0.9687 (mmmt) cc_final: 0.9192 (tptp) REVERT: P 73 PHE cc_start: 0.9028 (m-10) cc_final: 0.8789 (m-10) REVERT: P 93 LYS cc_start: 0.8784 (mtpt) cc_final: 0.8274 (mtmt) REVERT: P 95 LYS cc_start: 0.9142 (mmtp) cc_final: 0.8729 (mptp) REVERT: Q 12 ARG cc_start: 0.8958 (ttp80) cc_final: 0.8586 (ttp-170) REVERT: Q 18 LYS cc_start: 0.9585 (mmtt) cc_final: 0.9248 (mmtm) REVERT: Q 21 LYS cc_start: 0.9334 (tttp) cc_final: 0.9031 (tptm) REVERT: Q 24 TYR cc_start: 0.8884 (t80) cc_final: 0.8628 (t80) REVERT: Q 30 VAL cc_start: 0.9503 (t) cc_final: 0.9266 (p) REVERT: Q 43 GLN cc_start: 0.9679 (mt0) cc_final: 0.9397 (mt0) REVERT: Q 44 TYR cc_start: 0.8792 (m-80) cc_final: 0.8268 (m-80) REVERT: Q 48 ASP cc_start: 0.8116 (m-30) cc_final: 0.7504 (m-30) REVERT: R 22 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.8904 (pp) REVERT: R 34 GLU cc_start: 0.8592 (mm-30) cc_final: 0.8205 (mm-30) REVERT: R 60 LYS cc_start: 0.9573 (mtmm) cc_final: 0.9197 (ptpp) REVERT: R 78 ARG cc_start: 0.9075 (tpp-160) cc_final: 0.8727 (mmt-90) REVERT: R 83 TYR cc_start: 0.9552 (t80) cc_final: 0.9194 (t80) REVERT: S 15 GLN cc_start: 0.8080 (mt0) cc_final: 0.7581 (tt0) REVERT: S 77 ASP cc_start: 0.9134 (p0) cc_final: 0.8757 (p0) REVERT: S 94 ASP cc_start: 0.8442 (m-30) cc_final: 0.8153 (m-30) REVERT: T 54 GLU cc_start: 0.8820 (mp0) cc_final: 0.8605 (pm20) REVERT: T 68 LYS cc_start: 0.9264 (mmtm) cc_final: 0.8971 (mmmm) REVERT: T 69 ARG cc_start: 0.8870 (ttp-110) cc_final: 0.8600 (ttp-110) REVERT: T 73 ARG cc_start: 0.8550 (mtp85) cc_final: 0.8301 (mtp85) REVERT: T 77 ARG cc_start: 0.9307 (mmm-85) cc_final: 0.9018 (mmm-85) REVERT: T 89 GLU cc_start: 0.9338 (mp0) cc_final: 0.9106 (mp0) REVERT: U 45 GLN cc_start: 0.8287 (tm-30) cc_final: 0.8074 (tm-30) REVERT: U 53 GLN cc_start: 0.8962 (pm20) cc_final: 0.8752 (mp10) REVERT: U 59 GLU cc_start: 0.8815 (tp30) cc_final: 0.8565 (tp30) REVERT: U 87 GLU cc_start: 0.9227 (OUTLIER) cc_final: 0.8611 (tm-30) REVERT: U 88 ASP cc_start: 0.9287 (t70) cc_final: 0.8847 (p0) REVERT: V 7 GLU cc_start: 0.7661 (tm-30) cc_final: 0.7419 (tm-30) REVERT: V 11 GLU cc_start: 0.8332 (pt0) cc_final: 0.8033 (pt0) REVERT: V 48 MET cc_start: 0.9208 (tpp) cc_final: 0.8883 (tpp) REVERT: V 57 TYR cc_start: 0.8442 (m-10) cc_final: 0.8198 (m-10) REVERT: V 71 LYS cc_start: 0.9284 (mmmt) cc_final: 0.9026 (mmmt) REVERT: V 76 ASP cc_start: 0.9227 (t0) cc_final: 0.8988 (t0) REVERT: W 25 GLU cc_start: 0.7500 (pt0) cc_final: 0.7290 (pt0) REVERT: W 35 ARG cc_start: 0.8777 (tpp80) cc_final: 0.8213 (tpp80) REVERT: W 71 LYS cc_start: 0.9617 (mptt) cc_final: 0.8829 (ptpt) REVERT: W 73 ARG cc_start: 0.8584 (ptp-170) cc_final: 0.7685 (ptp-170) REVERT: X 5 GLN cc_start: 0.9090 (OUTLIER) cc_final: 0.8259 (mm-40) REVERT: X 25 LYS cc_start: 0.8682 (mmmm) cc_final: 0.8366 (mmmm) REVERT: X 69 GLU cc_start: 0.9487 (tp30) cc_final: 0.9064 (tp30) REVERT: X 75 GLU cc_start: 0.9338 (tp30) cc_final: 0.8758 (tp30) REVERT: Y 1 MET cc_start: 0.8255 (tpp) cc_final: 0.7981 (tpp) REVERT: Y 5 GLU cc_start: 0.9526 (OUTLIER) cc_final: 0.9245 (mp0) REVERT: Z 8 GLN cc_start: 0.8602 (tt0) cc_final: 0.8290 (tt0) REVERT: Z 20 LYS cc_start: 0.9559 (mttp) cc_final: 0.9274 (mmtm) REVERT: Z 37 ARG cc_start: 0.9287 (mmt180) cc_final: 0.8829 (mmt180) REVERT: Z 46 MET cc_start: 0.8905 (OUTLIER) cc_final: 0.8295 (mmt) REVERT: 0 9 ARG cc_start: 0.8779 (mtt90) cc_final: 0.8133 (mtt90) REVERT: 0 15 ARG cc_start: 0.9156 (ttp80) cc_final: 0.8751 (ttp80) REVERT: 0 16 ARG cc_start: 0.9431 (mtt90) cc_final: 0.9181 (mtm-85) REVERT: 0 19 ASP cc_start: 0.8785 (m-30) cc_final: 0.8242 (m-30) REVERT: 1 26 LYS cc_start: 0.9325 (ttmm) cc_final: 0.9019 (mtmm) REVERT: 1 39 ASP cc_start: 0.9149 (t0) cc_final: 0.8895 (t0) REVERT: 1 45 HIS cc_start: 0.8966 (OUTLIER) cc_final: 0.8587 (m90) REVERT: 2 6 GLN cc_start: 0.8772 (mt0) cc_final: 0.8287 (mp10) REVERT: 2 8 SER cc_start: 0.9359 (t) cc_final: 0.8917 (p) REVERT: 2 11 LYS cc_start: 0.9482 (mtpt) cc_final: 0.8718 (ttmt) REVERT: 2 12 ARG cc_start: 0.9441 (ptm160) cc_final: 0.8955 (ptm160) REVERT: 2 22 MET cc_start: 0.8917 (mmm) cc_final: 0.8671 (mmm) REVERT: 2 26 ASN cc_start: 0.9514 (m-40) cc_final: 0.8932 (m-40) REVERT: 2 29 GLN cc_start: 0.9162 (mt0) cc_final: 0.8469 (mt0) REVERT: 2 30 VAL cc_start: 0.9727 (t) cc_final: 0.9236 (p) REVERT: 2 33 ARG cc_start: 0.9278 (mtm-85) cc_final: 0.8674 (mtm-85) REVERT: 2 41 ARG cc_start: 0.7346 (tmt170) cc_final: 0.6870 (tmt170) REVERT: 3 12 ARG cc_start: 0.8471 (mtm-85) cc_final: 0.7929 (mtt90) REVERT: 3 25 HIS cc_start: 0.8943 (m-70) cc_final: 0.8696 (m-70) REVERT: 3 29 ARG cc_start: 0.8586 (mmt180) cc_final: 0.8349 (mmt90) REVERT: 3 37 THR cc_start: 0.8988 (m) cc_final: 0.8479 (t) REVERT: 3 41 ARG cc_start: 0.8983 (mtm110) cc_final: 0.8717 (mtp-110) REVERT: 4 2 LYS cc_start: 0.8157 (mmmm) cc_final: 0.6553 (mtpp) REVERT: 4 4 ARG cc_start: 0.8721 (mtm-85) cc_final: 0.8041 (mtm180) REVERT: 4 12 ARG cc_start: 0.8097 (ttp80) cc_final: 0.7800 (ttp80) REVERT: 4 15 LYS cc_start: 0.9398 (mmmm) cc_final: 0.9041 (mmtm) REVERT: 4 32 LYS cc_start: 0.9343 (mtpt) cc_final: 0.8455 (ttmt) REVERT: 5 1 MET cc_start: 0.6230 (tmm) cc_final: 0.0307 (mtt) REVERT: b 22 TRP cc_start: 0.8519 (p-90) cc_final: 0.7242 (p-90) REVERT: b 23 ASN cc_start: 0.9091 (t0) cc_final: 0.8654 (t0) REVERT: b 49 PHE cc_start: 0.8720 (p90) cc_final: 0.8421 (p90) REVERT: b 73 ARG cc_start: 0.7894 (mmm160) cc_final: 0.7537 (mmt-90) REVERT: b 95 TRP cc_start: 0.8901 (t60) cc_final: 0.7565 (t60) REVERT: b 99 MET cc_start: 0.8497 (pmm) cc_final: 0.7519 (pmm) REVERT: b 144 GLU cc_start: 0.9167 (tm-30) cc_final: 0.8769 (pp20) REVERT: b 180 ILE cc_start: 0.9530 (OUTLIER) cc_final: 0.9160 (tp) REVERT: c 18 ASN cc_start: 0.8373 (p0) cc_final: 0.7791 (p0) REVERT: c 45 GLU cc_start: 0.8811 (tt0) cc_final: 0.8157 (pt0) REVERT: c 66 THR cc_start: 0.8846 (m) cc_final: 0.8568 (p) REVERT: c 114 LEU cc_start: 0.9441 (mm) cc_final: 0.9191 (mm) REVERT: c 117 ASP cc_start: 0.8792 (m-30) cc_final: 0.8529 (m-30) REVERT: c 118 SER cc_start: 0.9573 (t) cc_final: 0.9241 (p) REVERT: c 133 MET cc_start: 0.8616 (OUTLIER) cc_final: 0.8407 (ppp) REVERT: c 138 GLN cc_start: 0.8683 (pp30) cc_final: 0.8448 (pp30) REVERT: c 141 MET cc_start: 0.8687 (mmp) cc_final: 0.6956 (mmp) REVERT: c 151 GLU cc_start: 0.9012 (tt0) cc_final: 0.8283 (tm-30) REVERT: c 153 SER cc_start: 0.9236 (m) cc_final: 0.8639 (t) REVERT: c 169 GLU cc_start: 0.8362 (tp30) cc_final: 0.8000 (tm-30) REVERT: c 177 LEU cc_start: 0.9596 (mt) cc_final: 0.9362 (mt) REVERT: c 182 ASP cc_start: 0.8629 (t0) cc_final: 0.8191 (t0) REVERT: d 49 ASP cc_start: 0.9114 (p0) cc_final: 0.8759 (p0) REVERT: d 64 TYR cc_start: 0.8050 (m-80) cc_final: 0.7613 (m-80) REVERT: d 68 GLU cc_start: 0.8305 (tp30) cc_final: 0.7744 (tp30) REVERT: d 70 GLN cc_start: 0.8827 (mt0) cc_final: 0.8572 (mm-40) REVERT: d 71 PHE cc_start: 0.9628 (t80) cc_final: 0.9308 (t80) REVERT: d 102 TYR cc_start: 0.8941 (t80) cc_final: 0.8585 (t80) REVERT: d 123 MET cc_start: 0.8233 (tmm) cc_final: 0.7917 (tmm) REVERT: d 169 TRP cc_start: 0.9074 (p90) cc_final: 0.8474 (p90) REVERT: e 44 ARG cc_start: 0.9112 (mtp-110) cc_final: 0.8904 (mtp85) REVERT: e 51 LYS cc_start: 0.9186 (ttpp) cc_final: 0.8985 (ttpp) REVERT: e 54 GLU cc_start: 0.8770 (OUTLIER) cc_final: 0.8501 (mp0) REVERT: e 60 GLN cc_start: 0.8882 (pp30) cc_final: 0.8629 (pp30) REVERT: e 70 MET cc_start: 0.8979 (tpp) cc_final: 0.8549 (tpp) REVERT: e 95 MET cc_start: 0.8734 (ptm) cc_final: 0.8036 (ppp) REVERT: e 96 GLN cc_start: 0.9016 (tt0) cc_final: 0.8624 (mt0) REVERT: e 104 ILE cc_start: 0.9119 (tp) cc_final: 0.8889 (mm) REVERT: f 9 MET cc_start: 0.8573 (mpp) cc_final: 0.8111 (mpp) REVERT: f 21 MET cc_start: 0.9242 (mpp) cc_final: 0.8974 (mpp) REVERT: f 24 ARG cc_start: 0.8780 (mmm-85) cc_final: 0.8249 (mtp180) REVERT: f 56 LYS cc_start: 0.8815 (mmmm) cc_final: 0.8290 (mmmt) REVERT: f 75 GLU cc_start: 0.9512 (mm-30) cc_final: 0.9112 (mm-30) REVERT: f 90 MET cc_start: 0.8011 (mtt) cc_final: 0.7560 (mtt) REVERT: f 92 THR cc_start: 0.7486 (OUTLIER) cc_final: 0.6793 (p) REVERT: g 17 PHE cc_start: 0.8645 (OUTLIER) cc_final: 0.8042 (p90) REVERT: g 30 MET cc_start: 0.7982 (ttp) cc_final: 0.7624 (ttp) REVERT: g 67 ASN cc_start: 0.8691 (OUTLIER) cc_final: 0.8005 (t0) REVERT: g 121 ASN cc_start: 0.9073 (t0) cc_final: 0.8766 (t0) REVERT: g 125 ASP cc_start: 0.9125 (m-30) cc_final: 0.8864 (m-30) REVERT: h 4 ASP cc_start: 0.8575 (t0) cc_final: 0.7598 (t0) REVERT: h 6 ILE cc_start: 0.9632 (mp) cc_final: 0.9412 (tp) REVERT: h 14 ARG cc_start: 0.9104 (ttm110) cc_final: 0.8344 (ttp-170) REVERT: h 26 MET cc_start: 0.8949 (ptp) cc_final: 0.8550 (pmm) REVERT: h 74 ILE cc_start: 0.9148 (pt) cc_final: 0.8675 (pt) REVERT: h 75 GLN cc_start: 0.8892 (tp40) cc_final: 0.8456 (mm-40) REVERT: h 76 ARG cc_start: 0.8633 (tpt170) cc_final: 0.8133 (tpt90) REVERT: h 85 TYR cc_start: 0.9383 (m-80) cc_final: 0.9124 (m-10) REVERT: h 90 GLU cc_start: 0.9136 (mt-10) cc_final: 0.8919 (mt-10) REVERT: h 110 MET cc_start: 0.8547 (ptp) cc_final: 0.8155 (pmm) REVERT: h 125 ILE cc_start: 0.9321 (mt) cc_final: 0.9012 (mp) REVERT: i 51 LEU cc_start: 0.9303 (mp) cc_final: 0.8887 (mp) REVERT: i 56 MET cc_start: 0.8773 (pmm) cc_final: 0.8365 (pmm) REVERT: i 119 LYS cc_start: 0.8917 (pttp) cc_final: 0.8399 (pttm) REVERT: j 63 ASP cc_start: 0.8425 (m-30) cc_final: 0.8107 (t0) REVERT: j 65 TYR cc_start: 0.8751 (m-80) cc_final: 0.7961 (m-80) REVERT: j 66 GLU cc_start: 0.8248 (pm20) cc_final: 0.7932 (pm20) REVERT: j 97 ASP cc_start: 0.9194 (t70) cc_final: 0.8529 (t0) REVERT: k 60 PHE cc_start: 0.9667 (t80) cc_final: 0.9331 (t80) REVERT: k 68 ARG cc_start: 0.9174 (ttp-110) cc_final: 0.8712 (mtm110) REVERT: k 97 ARG cc_start: 0.9218 (mmm-85) cc_final: 0.9010 (mmm-85) REVERT: l 5 GLN cc_start: 0.9472 (mt0) cc_final: 0.9184 (mt0) REVERT: l 43 LYS cc_start: 0.8081 (tppt) cc_final: 0.7761 (tppt) REVERT: l 55 ARG cc_start: 0.8273 (tpp80) cc_final: 0.7847 (tpp80) REVERT: l 85 ARG cc_start: 0.8733 (ttp80) cc_final: 0.8465 (ttp80) REVERT: m 11 HIS cc_start: 0.8056 (t-90) cc_final: 0.7587 (t70) REVERT: m 12 LYS cc_start: 0.8521 (mmtt) cc_final: 0.8008 (mmmt) REVERT: m 16 ILE cc_start: 0.9145 (mp) cc_final: 0.8800 (mm) REVERT: m 74 MET cc_start: 0.9418 (mtm) cc_final: 0.9093 (mtp) REVERT: m 80 MET cc_start: 0.9010 (ttt) cc_final: 0.8256 (tmm) REVERT: m 96 VAL cc_start: 0.9400 (t) cc_final: 0.9096 (m) REVERT: n 54 ASP cc_start: 0.9313 (t0) cc_final: 0.9020 (t70) REVERT: n 92 GLU cc_start: 0.8945 (mm-30) cc_final: 0.8543 (mm-30) REVERT: n 96 LEU cc_start: 0.9095 (tp) cc_final: 0.8491 (mt) REVERT: o 16 ARG cc_start: 0.8534 (mmp80) cc_final: 0.8074 (mmp80) REVERT: o 25 GLU cc_start: 0.8963 (mp0) cc_final: 0.8398 (mp0) REVERT: o 64 LYS cc_start: 0.9616 (mtmm) cc_final: 0.9411 (ttpp) REVERT: o 70 LYS cc_start: 0.9748 (ttpp) cc_final: 0.9412 (ttmm) REVERT: o 76 ARG cc_start: 0.9288 (mtm110) cc_final: 0.9074 (ptm160) REVERT: p 12 LYS cc_start: 0.8861 (OUTLIER) cc_final: 0.8291 (pttt) REVERT: p 26 ASN cc_start: 0.9459 (m-40) cc_final: 0.9092 (m110) REVERT: p 31 ARG cc_start: 0.9116 (tmm-80) cc_final: 0.8861 (tmm-80) REVERT: p 77 GLU cc_start: 0.8995 (mm-30) cc_final: 0.8731 (mm-30) REVERT: q 15 LYS cc_start: 0.9223 (ptmm) cc_final: 0.8710 (ptmm) REVERT: q 29 LYS cc_start: 0.9449 (tttm) cc_final: 0.8880 (tmtt) REVERT: q 52 CYS cc_start: 0.8872 (p) cc_final: 0.8469 (p) REVERT: q 71 SER cc_start: 0.9521 (m) cc_final: 0.9056 (t) REVERT: q 79 GLU cc_start: 0.8634 (tm-30) cc_final: 0.8039 (tm-30) REVERT: r 29 LYS cc_start: 0.9545 (tppt) cc_final: 0.9193 (mmtt) REVERT: r 37 LYS cc_start: 0.9617 (mtpt) cc_final: 0.9227 (mtpp) REVERT: s 55 GLN cc_start: 0.8583 (pp30) cc_final: 0.8333 (pp30) REVERT: t 7 LYS cc_start: 0.9226 (OUTLIER) cc_final: 0.8950 (ptpp) REVERT: t 11 ILE cc_start: 0.9375 (pt) cc_final: 0.9161 (tp) REVERT: t 14 GLU cc_start: 0.9281 (tp30) cc_final: 0.9040 (tp30) REVERT: t 17 ARG cc_start: 0.9362 (ptm-80) cc_final: 0.9092 (tmm-80) REVERT: t 23 ARG cc_start: 0.9579 (mmm-85) cc_final: 0.9076 (mmt90) REVERT: t 39 GLU cc_start: 0.8859 (mm-30) cc_final: 0.8644 (mp0) REVERT: t 42 ASP cc_start: 0.8610 (t0) cc_final: 0.8337 (p0) REVERT: t 53 MET cc_start: 0.9378 (tmm) cc_final: 0.8832 (ttp) REVERT: u 20 ARG cc_start: 0.8206 (ptp90) cc_final: 0.7023 (tpt170) REVERT: u 44 ARG cc_start: 0.8701 (tpp-160) cc_final: 0.8285 (tpp-160) REVERT: u 46 ARG cc_start: 0.8461 (tpp80) cc_final: 0.7925 (tpp80) REVERT: v 134 MET cc_start: 0.9127 (tpp) cc_final: 0.8828 (tpp) REVERT: v 199 SER cc_start: 0.9416 (p) cc_final: 0.9030 (t) REVERT: v 206 MET cc_start: 0.9153 (mmm) cc_final: 0.8402 (mmm) REVERT: v 211 ASP cc_start: 0.8449 (p0) cc_final: 0.7869 (p0) REVERT: v 246 ILE cc_start: 0.9545 (mt) cc_final: 0.9290 (mm) REVERT: v 248 HIS cc_start: 0.8843 (t-90) cc_final: 0.8565 (t-90) REVERT: v 282 GLU cc_start: 0.8348 (pp20) cc_final: 0.7968 (pp20) REVERT: v 290 GLU cc_start: 0.9463 (tp30) cc_final: 0.8681 (tp30) REVERT: v 310 TYR cc_start: 0.9204 (m-80) cc_final: 0.8969 (m-80) REVERT: v 311 ASN cc_start: 0.9232 (t0) cc_final: 0.8789 (t0) REVERT: v 319 ASP cc_start: 0.8932 (m-30) cc_final: 0.8566 (t70) REVERT: v 342 GLU cc_start: 0.9436 (mt-10) cc_final: 0.9058 (mm-30) REVERT: w 100 TYR cc_start: 0.9201 (m-80) cc_final: 0.8672 (m-80) REVERT: w 141 MET cc_start: 0.9047 (tpt) cc_final: 0.8633 (mmm) REVERT: w 163 LYS cc_start: 0.8876 (mttt) cc_final: 0.8517 (mmmt) REVERT: w 232 GLU cc_start: 0.9233 (OUTLIER) cc_final: 0.9017 (mp0) REVERT: w 314 ARG cc_start: 0.7812 (mmt-90) cc_final: 0.7498 (mmt-90) REVERT: w 339 ASP cc_start: 0.8888 (m-30) cc_final: 0.8526 (m-30) REVERT: w 385 MET cc_start: 0.6371 (tpp) cc_final: 0.6093 (tpt) REVERT: w 410 LYS cc_start: 0.9349 (mmmm) cc_final: 0.8840 (mtmt) REVERT: w 452 ARG cc_start: 0.9290 (mmp80) cc_final: 0.9059 (mmp80) REVERT: w 501 LEU cc_start: 0.8099 (mp) cc_final: 0.7876 (mm) REVERT: w 508 MET cc_start: 0.8866 (tpp) cc_final: 0.8618 (tpp) outliers start: 373 outliers final: 275 residues processed: 2276 average time/residue: 1.4506 time to fit residues: 5723.5494 Evaluate side-chains 2318 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 304 poor density : 2014 time to evaluate : 6.504 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 83 ASP Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 264 LYS Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 103 ASP Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 177 VAL Chi-restraints excluded: chain E residue 4 VAL Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 95 LYS Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain E residue 169 VAL Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 95 MET Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 157 THR Chi-restraints excluded: chain F residue 176 PHE Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain G residue 165 ASP Chi-restraints excluded: chain H residue 30 LEU Chi-restraints excluded: chain H residue 127 GLU Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain K residue 4 GLU Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 77 ILE Chi-restraints excluded: chain K residue 84 CYS Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain K residue 104 THR Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 127 VAL Chi-restraints excluded: chain L residue 128 THR Chi-restraints excluded: chain M residue 22 GLN Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain M residue 65 ILE Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 75 GLU Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 135 VAL Chi-restraints excluded: chain N residue 2 ARG Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 52 ILE Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain O residue 17 LYS Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 47 VAL Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 88 LYS Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain O residue 108 ASP Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 28 SER Chi-restraints excluded: chain Q residue 58 GLN Chi-restraints excluded: chain Q residue 61 ILE Chi-restraints excluded: chain Q residue 100 PHE Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 25 LEU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain R residue 66 HIS Chi-restraints excluded: chain R residue 94 THR Chi-restraints excluded: chain S residue 1 MET Chi-restraints excluded: chain S residue 12 SER Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 67 ASP Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 72 THR Chi-restraints excluded: chain S residue 76 VAL Chi-restraints excluded: chain S residue 81 SER Chi-restraints excluded: chain T residue 10 VAL Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 29 THR Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 74 ILE Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 71 ILE Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain V residue 60 VAL Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 13 GLU Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 5 GLN Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain Y residue 4 LYS Chi-restraints excluded: chain Y residue 5 GLU Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 15 ASN Chi-restraints excluded: chain Y residue 31 GLN Chi-restraints excluded: chain Z residue 24 LEU Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 28 SER Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 16 THR Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 1 residue 49 LYS Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 5 residue 24 SER Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 5 residue 118 ILE Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 35 ASN Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 93 HIS Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 140 LEU Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain c residue 2 GLN Chi-restraints excluded: chain c residue 19 SER Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 133 MET Chi-restraints excluded: chain c residue 161 ILE Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 72 ARG Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 172 VAL Chi-restraints excluded: chain d residue 180 THR Chi-restraints excluded: chain d residue 201 GLU Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain g residue 17 PHE Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 67 ASN Chi-restraints excluded: chain g residue 73 GLU Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain h residue 28 SER Chi-restraints excluded: chain h residue 60 LEU Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 91 LEU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 105 THR Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain i residue 26 LYS Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 115 VAL Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 67 ILE Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 98 VAL Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 15 VAL Chi-restraints excluded: chain k residue 28 ASN Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 86 LYS Chi-restraints excluded: chain k residue 94 SER Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 124 LYS Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain m residue 15 VAL Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain m residue 101 THR Chi-restraints excluded: chain n residue 46 LEU Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 57 ARG Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 12 LYS Chi-restraints excluded: chain p residue 18 GLN Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 34 GLU Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 63 CYS Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 74 LEU Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 70 LEU Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 7 LYS Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 38 ILE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 33 ARG Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 107 ASP Chi-restraints excluded: chain v residue 130 ASP Chi-restraints excluded: chain v residue 169 ASP Chi-restraints excluded: chain v residue 196 ILE Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 321 ARG Chi-restraints excluded: chain w residue 19 ILE Chi-restraints excluded: chain w residue 89 THR Chi-restraints excluded: chain w residue 232 GLU Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 272 LEU Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 325 TYR Chi-restraints excluded: chain w residue 340 VAL Chi-restraints excluded: chain w residue 355 HIS Chi-restraints excluded: chain w residue 369 ASN Chi-restraints excluded: chain w residue 393 PHE Chi-restraints excluded: chain w residue 462 VAL Chi-restraints excluded: chain w residue 506 THR Chi-restraints excluded: chain w residue 516 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1104 random chunks: chunk 658 optimal weight: 30.0000 chunk 424 optimal weight: 40.0000 chunk 635 optimal weight: 0.9980 chunk 320 optimal weight: 10.0000 chunk 209 optimal weight: 40.0000 chunk 206 optimal weight: 20.0000 chunk 676 optimal weight: 20.0000 chunk 724 optimal weight: 10.0000 chunk 526 optimal weight: 3.9990 chunk 99 optimal weight: 20.0000 chunk 836 optimal weight: 9.9990 overall best weight: 6.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 173 GLN ** E 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 29 HIS ** P 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 80 ASN R 87 GLN ** S 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 3 GLN 1 45 HIS ** 2 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 42 HIS ** b 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 115 GLN ** f 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 14 GLN ** l 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 193 GLN v 235 GLN v 263 GLN ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8699 moved from start: 0.6406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.082 164156 Z= 0.282 Angle : 0.668 17.784 244631 Z= 0.342 Chirality : 0.037 0.440 31108 Planarity : 0.005 0.069 13809 Dihedral : 23.667 179.204 79795 Min Nonbonded Distance : 1.991 Molprobity Statistics. All-atom Clashscore : 24.34 Ramachandran Plot: Outliers : 0.38 % Allowed : 10.22 % Favored : 89.40 % Rotamer: Outliers : 6.98 % Allowed : 31.88 % Favored : 61.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.30 % 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: -1.77 (0.10), residues: 6564 helix: 0.16 (0.11), residues: 2062 sheet: -1.44 (0.15), residues: 1076 loop : -1.97 (0.10), residues: 3426 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP v 144 HIS 0.017 0.001 HIS s 13 PHE 0.051 0.002 PHE u 36 TYR 0.041 0.002 TYR b 212 ARG 0.020 0.001 ARG g 142 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2386 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 2009 time to evaluate : 6.620 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: C 61 TYR cc_start: 0.8976 (t80) cc_final: 0.8697 (t80) REVERT: C 83 ASP cc_start: 0.9352 (OUTLIER) cc_final: 0.9019 (m-30) REVERT: C 89 ASN cc_start: 0.9114 (m110) cc_final: 0.8788 (m-40) REVERT: C 99 GLU cc_start: 0.6783 (mp0) cc_final: 0.6166 (mp0) REVERT: C 131 MET cc_start: 0.8259 (mtt) cc_final: 0.8039 (mtt) REVERT: C 144 GLU cc_start: 0.8441 (mt-10) cc_final: 0.7837 (mt-10) REVERT: C 159 THR cc_start: 0.9204 (OUTLIER) cc_final: 0.8728 (p) REVERT: C 184 GLU cc_start: 0.9219 (mm-30) cc_final: 0.8796 (mm-30) REVERT: C 224 MET cc_start: 0.8997 (mmm) cc_final: 0.8563 (mmt) REVERT: D 27 ILE cc_start: 0.9706 (mt) cc_final: 0.9390 (tp) REVERT: D 39 ASP cc_start: 0.9000 (t70) cc_final: 0.8727 (t70) REVERT: D 110 THR cc_start: 0.8897 (OUTLIER) cc_final: 0.8593 (t) REVERT: D 126 ASN cc_start: 0.9064 (m-40) cc_final: 0.8595 (m-40) REVERT: E 24 ASN cc_start: 0.8512 (t0) cc_final: 0.8120 (t0) REVERT: E 35 TYR cc_start: 0.9219 (t80) cc_final: 0.8775 (t80) REVERT: E 95 LYS cc_start: 0.9499 (OUTLIER) cc_final: 0.9181 (tmtt) REVERT: E 115 GLN cc_start: 0.9433 (tm-30) cc_final: 0.9178 (tm-30) REVERT: E 136 GLN cc_start: 0.9351 (mm-40) cc_final: 0.9055 (mm-40) REVERT: E 188 MET cc_start: 0.9303 (ttm) cc_final: 0.8970 (ttm) REVERT: F 89 THR cc_start: 0.6566 (m) cc_final: 0.5991 (p) REVERT: F 95 MET cc_start: 0.8931 (ttm) cc_final: 0.8432 (ttm) REVERT: F 96 TRP cc_start: 0.8462 (m100) cc_final: 0.7496 (m100) REVERT: F 98 PHE cc_start: 0.9512 (t80) cc_final: 0.9134 (t80) REVERT: F 154 THR cc_start: 0.9328 (m) cc_final: 0.8944 (p) REVERT: F 163 GLU cc_start: 0.9530 (tm-30) cc_final: 0.9304 (tm-30) REVERT: F 164 GLU cc_start: 0.8260 (mt-10) cc_final: 0.8016 (pt0) REVERT: F 174 PHE cc_start: 0.8445 (t80) cc_final: 0.8095 (t80) REVERT: G 57 TYR cc_start: 0.8281 (m-10) cc_final: 0.8041 (m-10) REVERT: G 123 GLU cc_start: 0.8355 (pm20) cc_final: 0.8077 (pm20) REVERT: G 146 ASP cc_start: 0.8885 (t0) cc_final: 0.8610 (t0) REVERT: H 8 LYS cc_start: 0.9088 (tptp) cc_final: 0.8722 (tppt) REVERT: I 116 MET cc_start: 0.3423 (mmm) cc_final: 0.3142 (mmm) REVERT: J 13 ARG cc_start: 0.6890 (mtt-85) cc_final: 0.6395 (mtt-85) REVERT: J 37 ARG cc_start: 0.9333 (tpt-90) cc_final: 0.8883 (tpp80) REVERT: J 71 ASP cc_start: 0.9053 (m-30) cc_final: 0.8761 (m-30) REVERT: J 90 GLU cc_start: 0.9371 (tp30) cc_final: 0.9109 (tp30) REVERT: J 91 GLU cc_start: 0.9055 (pt0) cc_final: 0.8814 (tm-30) REVERT: J 98 GLU cc_start: 0.8788 (mp0) cc_final: 0.8397 (pm20) REVERT: J 102 GLU cc_start: 0.8831 (OUTLIER) cc_final: 0.7593 (mt-10) REVERT: J 118 MET cc_start: 0.9120 (mtp) cc_final: 0.8833 (mmm) REVERT: J 131 ASN cc_start: 0.9333 (t0) cc_final: 0.8768 (t0) REVERT: J 132 HIS cc_start: 0.8895 (m90) cc_final: 0.8419 (m90) REVERT: K 23 LYS cc_start: 0.8858 (ttmm) cc_final: 0.8365 (ttpp) REVERT: K 40 LYS cc_start: 0.8932 (ttmm) cc_final: 0.8363 (mtmm) REVERT: K 66 LYS cc_start: 0.9477 (tppp) cc_final: 0.8818 (ttmm) REVERT: K 104 THR cc_start: 0.9351 (OUTLIER) cc_final: 0.9035 (m) REVERT: K 105 ARG cc_start: 0.8741 (mmm160) cc_final: 0.8463 (tpt90) REVERT: K 111 LYS cc_start: 0.9606 (ptmm) cc_final: 0.9228 (ptmm) REVERT: K 113 MET cc_start: 0.8039 (ttt) cc_final: 0.7566 (ttm) REVERT: L 50 PHE cc_start: 0.8559 (t80) cc_final: 0.7826 (t80) REVERT: M 2 LEU cc_start: 0.9592 (mm) cc_final: 0.9059 (mm) REVERT: M 17 ASN cc_start: 0.8389 (t0) cc_final: 0.8028 (t0) REVERT: M 34 LYS cc_start: 0.9335 (ttmt) cc_final: 0.9054 (ttpp) REVERT: M 47 GLU cc_start: 0.9311 (mm-30) cc_final: 0.9063 (mm-30) REVERT: M 53 MET cc_start: 0.9079 (OUTLIER) cc_final: 0.8838 (ppp) REVERT: M 82 MET cc_start: 0.9087 (tpp) cc_final: 0.8638 (mmt) REVERT: M 110 GLU cc_start: 0.8721 (tm-30) cc_final: 0.8453 (tm-30) REVERT: M 111 GLU cc_start: 0.9069 (mp0) cc_final: 0.8497 (mp0) REVERT: M 115 GLU cc_start: 0.9211 (mm-30) cc_final: 0.8809 (mm-30) REVERT: M 136 MET cc_start: 0.7405 (tmm) cc_final: 0.7185 (tmm) REVERT: N 6 SER cc_start: 0.9209 (t) cc_final: 0.8823 (p) REVERT: N 18 GLN cc_start: 0.9431 (tt0) cc_final: 0.9042 (tm-30) REVERT: N 20 MET cc_start: 0.9429 (tmm) cc_final: 0.9210 (ppp) REVERT: N 24 MET cc_start: 0.9063 (tpp) cc_final: 0.8432 (tpp) REVERT: N 65 LEU cc_start: 0.9704 (OUTLIER) cc_final: 0.9396 (mm) REVERT: N 73 ASN cc_start: 0.9120 (m-40) cc_final: 0.8760 (t0) REVERT: N 82 GLU cc_start: 0.8900 (mp0) cc_final: 0.8646 (mp0) REVERT: N 94 TYR cc_start: 0.8202 (m-80) cc_final: 0.7955 (m-80) REVERT: N 102 PHE cc_start: 0.9398 (m-80) cc_final: 0.9105 (m-80) REVERT: N 110 MET cc_start: 0.8537 (mmm) cc_final: 0.8152 (mmm) REVERT: O 16 ARG cc_start: 0.9673 (mmt-90) cc_final: 0.9072 (mmp80) REVERT: O 24 THR cc_start: 0.9510 (m) cc_final: 0.9095 (p) REVERT: O 98 GLN cc_start: 0.9161 (tp-100) cc_final: 0.8755 (tp40) REVERT: P 2 ASN cc_start: 0.8843 (p0) cc_final: 0.8584 (p0) REVERT: P 5 LYS cc_start: 0.9505 (tmtt) cc_final: 0.9093 (tptp) REVERT: P 24 THR cc_start: 0.8941 (m) cc_final: 0.8540 (p) REVERT: P 36 LYS cc_start: 0.9727 (mmmt) cc_final: 0.9258 (tptp) REVERT: P 73 PHE cc_start: 0.9085 (m-10) cc_final: 0.8819 (m-10) REVERT: P 93 LYS cc_start: 0.8858 (mtpt) cc_final: 0.8332 (mtmt) REVERT: Q 12 ARG cc_start: 0.8985 (ttp80) cc_final: 0.8560 (ttm170) REVERT: Q 21 LYS cc_start: 0.9349 (tttp) cc_final: 0.9147 (tptm) REVERT: Q 24 TYR cc_start: 0.8929 (t80) cc_final: 0.8564 (t80) REVERT: Q 30 VAL cc_start: 0.9467 (t) cc_final: 0.9263 (p) REVERT: Q 43 GLN cc_start: 0.9678 (mt0) cc_final: 0.9387 (mt0) REVERT: Q 44 TYR cc_start: 0.8845 (m-80) cc_final: 0.8310 (m-80) REVERT: Q 48 ASP cc_start: 0.8140 (m-30) cc_final: 0.7497 (m-30) REVERT: Q 80 ASN cc_start: 0.8623 (OUTLIER) cc_final: 0.8175 (m110) REVERT: R 21 ARG cc_start: 0.9379 (ttm110) cc_final: 0.9114 (ttm170) REVERT: R 22 LEU cc_start: 0.9297 (OUTLIER) cc_final: 0.8969 (pp) REVERT: R 34 GLU cc_start: 0.8564 (mm-30) cc_final: 0.7888 (mm-30) REVERT: R 60 LYS cc_start: 0.9602 (mtmm) cc_final: 0.9257 (mmtm) REVERT: R 83 TYR cc_start: 0.9566 (t80) cc_final: 0.9200 (t80) REVERT: S 15 GLN cc_start: 0.8159 (mt0) cc_final: 0.7705 (mt0) REVERT: S 77 ASP cc_start: 0.9147 (p0) cc_final: 0.8796 (p0) REVERT: S 94 ASP cc_start: 0.8544 (m-30) cc_final: 0.8151 (m-30) REVERT: T 5 GLU cc_start: 0.9467 (tm-30) cc_final: 0.9225 (tm-30) REVERT: T 15 HIS cc_start: 0.8793 (t-90) cc_final: 0.8313 (t-170) REVERT: T 68 LYS cc_start: 0.9285 (mmtm) cc_final: 0.8958 (mmmm) REVERT: T 69 ARG cc_start: 0.8826 (ttp-110) cc_final: 0.8597 (ttp-110) REVERT: T 77 ARG cc_start: 0.9334 (mmm-85) cc_final: 0.9034 (mmm-85) REVERT: T 89 GLU cc_start: 0.9358 (mp0) cc_final: 0.9108 (mp0) REVERT: U 45 GLN cc_start: 0.8251 (tm-30) cc_final: 0.7809 (tm-30) REVERT: U 53 GLN cc_start: 0.8977 (pm20) cc_final: 0.8747 (mp10) REVERT: U 59 GLU cc_start: 0.8830 (tp30) cc_final: 0.8515 (tp30) REVERT: U 87 GLU cc_start: 0.9316 (OUTLIER) cc_final: 0.8613 (tm-30) REVERT: U 88 ASP cc_start: 0.9270 (t70) cc_final: 0.8965 (p0) REVERT: V 29 ILE cc_start: 0.9351 (mm) cc_final: 0.9124 (mm) REVERT: V 76 ASP cc_start: 0.9224 (t0) cc_final: 0.8983 (t0) REVERT: W 64 LYS cc_start: 0.9342 (tptm) cc_final: 0.8892 (ttpp) REVERT: W 71 LYS cc_start: 0.9642 (mptt) cc_final: 0.8884 (ptpt) REVERT: W 73 ARG cc_start: 0.8637 (ptp-170) cc_final: 0.7732 (ptp-170) REVERT: X 5 GLN cc_start: 0.9081 (OUTLIER) cc_final: 0.8380 (mm-40) REVERT: X 69 GLU cc_start: 0.9495 (tp30) cc_final: 0.9094 (tp30) REVERT: Y 5 GLU cc_start: 0.9565 (OUTLIER) cc_final: 0.9310 (mp0) REVERT: Y 20 ASN cc_start: 0.9417 (m-40) cc_final: 0.9137 (m110) REVERT: Z 8 GLN cc_start: 0.8765 (tt0) cc_final: 0.8495 (tt0) REVERT: Z 20 LYS cc_start: 0.9604 (mttp) cc_final: 0.9360 (mttp) REVERT: Z 46 MET cc_start: 0.8994 (OUTLIER) cc_final: 0.8409 (mmt) REVERT: 0 9 ARG cc_start: 0.8788 (mtt90) cc_final: 0.8205 (mtt90) REVERT: 0 16 ARG cc_start: 0.9460 (mtt90) cc_final: 0.8999 (mtm-85) REVERT: 0 19 ASP cc_start: 0.8896 (m-30) cc_final: 0.8370 (m-30) REVERT: 1 26 LYS cc_start: 0.9277 (ttmm) cc_final: 0.8991 (mtmm) REVERT: 1 39 ASP cc_start: 0.9190 (t0) cc_final: 0.8938 (t0) REVERT: 2 6 GLN cc_start: 0.8625 (mt0) cc_final: 0.8136 (mp10) REVERT: 2 8 SER cc_start: 0.9347 (t) cc_final: 0.8921 (p) REVERT: 2 11 LYS cc_start: 0.9490 (mtpt) cc_final: 0.8695 (ttmt) REVERT: 2 14 ARG cc_start: 0.9206 (tpp80) cc_final: 0.8702 (mmm-85) REVERT: 2 26 ASN cc_start: 0.9532 (m-40) cc_final: 0.8976 (m-40) REVERT: 2 29 GLN cc_start: 0.9152 (mt0) cc_final: 0.8518 (mt0) REVERT: 2 30 VAL cc_start: 0.9770 (t) cc_final: 0.9340 (p) REVERT: 2 33 ARG cc_start: 0.9325 (mtm-85) cc_final: 0.8624 (mtm-85) REVERT: 2 41 ARG cc_start: 0.7429 (tmt170) cc_final: 0.6967 (tmt170) REVERT: 3 12 ARG cc_start: 0.8498 (mtm-85) cc_final: 0.8025 (mtt90) REVERT: 3 25 HIS cc_start: 0.8900 (m-70) cc_final: 0.8682 (m-70) REVERT: 3 37 THR cc_start: 0.9047 (m) cc_final: 0.8540 (t) REVERT: 3 41 ARG cc_start: 0.8967 (mtm110) cc_final: 0.8676 (mtp-110) REVERT: 3 42 HIS cc_start: 0.9282 (m-70) cc_final: 0.9029 (m90) REVERT: 4 2 LYS cc_start: 0.8178 (mmmm) cc_final: 0.7576 (mmmm) REVERT: 4 4 ARG cc_start: 0.8696 (mtm-85) cc_final: 0.8222 (mtt90) REVERT: 4 9 LYS cc_start: 0.9462 (mtpp) cc_final: 0.8721 (tttt) REVERT: 4 15 LYS cc_start: 0.9401 (mmmm) cc_final: 0.9012 (mmtm) REVERT: 4 32 LYS cc_start: 0.9368 (mtpt) cc_final: 0.8504 (ttmt) REVERT: 5 1 MET cc_start: 0.6492 (tmm) cc_final: 0.0764 (mtt) REVERT: b 22 TRP cc_start: 0.8629 (p-90) cc_final: 0.7329 (p-90) REVERT: b 23 ASN cc_start: 0.9143 (t0) cc_final: 0.8130 (t0) REVERT: b 49 PHE cc_start: 0.8751 (p90) cc_final: 0.8446 (p90) REVERT: b 95 TRP cc_start: 0.8910 (t60) cc_final: 0.7733 (t60) REVERT: b 99 MET cc_start: 0.8498 (pmm) cc_final: 0.7489 (pmm) REVERT: b 180 ILE cc_start: 0.9516 (OUTLIER) cc_final: 0.9151 (tp) REVERT: c 45 GLU cc_start: 0.8806 (tt0) cc_final: 0.8154 (pt0) REVERT: c 66 THR cc_start: 0.8893 (m) cc_final: 0.8529 (p) REVERT: c 111 ASP cc_start: 0.9059 (t0) cc_final: 0.8452 (p0) REVERT: c 117 ASP cc_start: 0.8933 (m-30) cc_final: 0.8620 (m-30) REVERT: c 138 GLN cc_start: 0.8716 (pp30) cc_final: 0.8467 (pp30) REVERT: c 151 GLU cc_start: 0.9020 (tt0) cc_final: 0.8322 (tm-30) REVERT: c 153 SER cc_start: 0.9259 (m) cc_final: 0.8707 (t) REVERT: c 169 GLU cc_start: 0.8393 (tp30) cc_final: 0.8094 (tm-30) REVERT: c 177 LEU cc_start: 0.9586 (mt) cc_final: 0.9334 (mt) REVERT: c 182 ASP cc_start: 0.8621 (t0) cc_final: 0.8225 (t0) REVERT: c 200 TRP cc_start: 0.8861 (m-90) cc_final: 0.8202 (m-90) REVERT: d 47 LEU cc_start: 0.9027 (OUTLIER) cc_final: 0.8734 (mt) REVERT: d 49 ASP cc_start: 0.9146 (p0) cc_final: 0.8838 (p0) REVERT: d 64 TYR cc_start: 0.8036 (m-80) cc_final: 0.7596 (m-80) REVERT: d 68 GLU cc_start: 0.8312 (tp30) cc_final: 0.7799 (tp30) REVERT: d 70 GLN cc_start: 0.8860 (mt0) cc_final: 0.8642 (mm-40) REVERT: d 71 PHE cc_start: 0.9645 (t80) cc_final: 0.9379 (t80) REVERT: d 102 TYR cc_start: 0.9025 (t80) cc_final: 0.8696 (t80) REVERT: d 123 MET cc_start: 0.8262 (tmm) cc_final: 0.7923 (tmm) REVERT: e 44 ARG cc_start: 0.9233 (mtp-110) cc_final: 0.9004 (mtp85) REVERT: e 51 LYS cc_start: 0.9188 (ttpp) cc_final: 0.8963 (ttpp) REVERT: e 54 GLU cc_start: 0.8788 (OUTLIER) cc_final: 0.8513 (mp0) REVERT: e 70 MET cc_start: 0.8950 (tpp) cc_final: 0.8551 (tpp) REVERT: e 95 MET cc_start: 0.8817 (ptm) cc_final: 0.8059 (ppp) REVERT: e 96 GLN cc_start: 0.8983 (tt0) cc_final: 0.8611 (mt0) REVERT: e 104 ILE cc_start: 0.9139 (tp) cc_final: 0.8850 (mm) REVERT: e 111 ARG cc_start: 0.8557 (ptm-80) cc_final: 0.7973 (ptp-110) REVERT: f 9 MET cc_start: 0.8515 (mpp) cc_final: 0.8152 (mpp) REVERT: f 21 MET cc_start: 0.9210 (mpp) cc_final: 0.8951 (mpp) REVERT: f 56 LYS cc_start: 0.8951 (OUTLIER) cc_final: 0.8292 (mmmt) REVERT: f 75 GLU cc_start: 0.9536 (mm-30) cc_final: 0.9144 (mm-30) REVERT: f 90 MET cc_start: 0.8404 (mtt) cc_final: 0.8178 (mmm) REVERT: g 17 PHE cc_start: 0.8710 (OUTLIER) cc_final: 0.8028 (p90) REVERT: g 30 MET cc_start: 0.8009 (ttp) cc_final: 0.7686 (ttp) REVERT: g 125 ASP cc_start: 0.9156 (m-30) cc_final: 0.8874 (m-30) REVERT: h 4 ASP cc_start: 0.8668 (t0) cc_final: 0.7665 (t0) REVERT: h 6 ILE cc_start: 0.9649 (mp) cc_final: 0.9448 (tp) REVERT: h 14 ARG cc_start: 0.9150 (ttm110) cc_final: 0.8445 (ttp-170) REVERT: h 26 MET cc_start: 0.9041 (ptp) cc_final: 0.8336 (pmm) REVERT: h 58 LEU cc_start: 0.9572 (pp) cc_final: 0.9181 (pt) REVERT: h 74 ILE cc_start: 0.9196 (pt) cc_final: 0.8718 (pt) REVERT: h 75 GLN cc_start: 0.8871 (tp40) cc_final: 0.8468 (mm-40) REVERT: h 76 ARG cc_start: 0.8649 (tpt170) cc_final: 0.8117 (tpt90) REVERT: h 85 TYR cc_start: 0.9401 (m-80) cc_final: 0.9133 (m-10) REVERT: h 110 MET cc_start: 0.8602 (ptp) cc_final: 0.8082 (pmm) REVERT: h 116 ARG cc_start: 0.8521 (mtm-85) cc_final: 0.8243 (mtm110) REVERT: h 125 ILE cc_start: 0.9355 (mt) cc_final: 0.9056 (mp) REVERT: i 27 ILE cc_start: 0.9006 (mt) cc_final: 0.8603 (mm) REVERT: i 51 LEU cc_start: 0.9312 (mp) cc_final: 0.8925 (mp) REVERT: i 56 MET cc_start: 0.8705 (pmm) cc_final: 0.8440 (pmm) REVERT: i 119 LYS cc_start: 0.8926 (pttp) cc_final: 0.8319 (pttm) REVERT: j 62 ARG cc_start: 0.8754 (mtt-85) cc_final: 0.8480 (mmt90) REVERT: j 63 ASP cc_start: 0.8383 (OUTLIER) cc_final: 0.8058 (t0) REVERT: j 65 TYR cc_start: 0.8958 (m-80) cc_final: 0.8563 (m-80) REVERT: j 75 ASP cc_start: 0.8144 (m-30) cc_final: 0.6601 (p0) REVERT: j 97 ASP cc_start: 0.9207 (t70) cc_final: 0.8520 (t70) REVERT: k 60 PHE cc_start: 0.9671 (t80) cc_final: 0.9347 (t80) REVERT: k 68 ARG cc_start: 0.9209 (ttp-110) cc_final: 0.8732 (mtm110) REVERT: k 76 TYR cc_start: 0.9116 (m-10) cc_final: 0.8810 (m-10) REVERT: k 104 PHE cc_start: 0.8722 (m-80) cc_final: 0.8467 (m-80) REVERT: k 115 ILE cc_start: 0.9604 (OUTLIER) cc_final: 0.9364 (pt) REVERT: l 5 GLN cc_start: 0.9464 (mt0) cc_final: 0.9163 (mt0) REVERT: l 35 ARG cc_start: 0.8859 (mmm-85) cc_final: 0.8513 (mmm-85) REVERT: l 43 LYS cc_start: 0.8245 (tppt) cc_final: 0.7899 (tppt) REVERT: l 55 ARG cc_start: 0.8426 (tpp80) cc_final: 0.8036 (tpp80) REVERT: l 69 GLU cc_start: 0.9123 (mt-10) cc_final: 0.7925 (mm-30) REVERT: l 85 ARG cc_start: 0.8698 (ttp80) cc_final: 0.8420 (ttp80) REVERT: m 11 HIS cc_start: 0.8149 (t-90) cc_final: 0.7830 (t70) REVERT: m 12 LYS cc_start: 0.8554 (mmtt) cc_final: 0.8068 (mmmt) REVERT: m 16 ILE cc_start: 0.9196 (mp) cc_final: 0.8868 (mm) REVERT: m 74 MET cc_start: 0.9429 (mtm) cc_final: 0.9098 (mtp) REVERT: m 80 MET cc_start: 0.9010 (ttt) cc_final: 0.8229 (tmm) REVERT: m 102 LYS cc_start: 0.9324 (tttt) cc_final: 0.8729 (tttp) REVERT: n 54 ASP cc_start: 0.9296 (t0) cc_final: 0.9055 (t70) REVERT: n 96 LEU cc_start: 0.9185 (tp) cc_final: 0.8489 (mt) REVERT: o 25 GLU cc_start: 0.9006 (mp0) cc_final: 0.8605 (mp0) REVERT: o 38 LEU cc_start: 0.9728 (OUTLIER) cc_final: 0.9523 (mm) REVERT: o 64 LYS cc_start: 0.9647 (mtmm) cc_final: 0.9421 (mtpp) REVERT: o 70 LYS cc_start: 0.9760 (ttpp) cc_final: 0.9439 (ttmm) REVERT: p 12 LYS cc_start: 0.8904 (OUTLIER) cc_final: 0.8307 (pttt) REVERT: p 26 ASN cc_start: 0.9494 (m-40) cc_final: 0.9151 (m110) REVERT: p 31 ARG cc_start: 0.9127 (tmm-80) cc_final: 0.8744 (tmm-80) REVERT: p 77 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8775 (mm-30) REVERT: q 52 CYS cc_start: 0.8964 (p) cc_final: 0.8493 (p) REVERT: q 59 GLU cc_start: 0.7651 (mp0) cc_final: 0.7357 (mp0) REVERT: q 71 SER cc_start: 0.9573 (m) cc_final: 0.9116 (t) REVERT: q 79 GLU cc_start: 0.8687 (tm-30) cc_final: 0.8067 (tm-30) REVERT: r 29 LYS cc_start: 0.9553 (tppt) cc_final: 0.9244 (mmtt) REVERT: r 37 LYS cc_start: 0.9657 (mtpt) cc_final: 0.9275 (mtpp) REVERT: s 42 ASN cc_start: 0.9277 (p0) cc_final: 0.9076 (p0) REVERT: s 43 MET cc_start: 0.8971 (mtp) cc_final: 0.8686 (mtt) REVERT: s 55 GLN cc_start: 0.8555 (pp30) cc_final: 0.8292 (pp30) REVERT: t 7 LYS cc_start: 0.9260 (OUTLIER) cc_final: 0.8985 (ptpp) REVERT: t 11 ILE cc_start: 0.9415 (pt) cc_final: 0.9168 (tp) REVERT: t 14 GLU cc_start: 0.9295 (tp30) cc_final: 0.8999 (tp30) REVERT: t 17 ARG cc_start: 0.9375 (ptm-80) cc_final: 0.9089 (tmm-80) REVERT: t 23 ARG cc_start: 0.9574 (mmm-85) cc_final: 0.9306 (mmm-85) REVERT: t 42 ASP cc_start: 0.8639 (t0) cc_final: 0.8408 (p0) REVERT: t 53 MET cc_start: 0.9427 (tmm) cc_final: 0.9141 (ppp) REVERT: u 20 ARG cc_start: 0.8249 (ptp90) cc_final: 0.7067 (tpt170) REVERT: u 44 ARG cc_start: 0.8691 (tpp-160) cc_final: 0.8305 (tpp-160) REVERT: u 46 ARG cc_start: 0.8454 (tpp80) cc_final: 0.7765 (tpp80) REVERT: v 161 GLU cc_start: 0.8543 (mt-10) cc_final: 0.8240 (tp30) REVERT: v 199 SER cc_start: 0.9413 (p) cc_final: 0.9085 (t) REVERT: v 206 MET cc_start: 0.9171 (mmm) cc_final: 0.8483 (mmm) REVERT: v 211 ASP cc_start: 0.8506 (p0) cc_final: 0.7986 (p0) REVERT: v 282 GLU cc_start: 0.8385 (pp20) cc_final: 0.8021 (pp20) REVERT: v 290 GLU cc_start: 0.9518 (tp30) cc_final: 0.8900 (tp30) REVERT: v 294 ARG cc_start: 0.9362 (tpp80) cc_final: 0.9040 (tpp80) REVERT: v 311 ASN cc_start: 0.9027 (t0) cc_final: 0.8579 (t0) REVERT: v 319 ASP cc_start: 0.8949 (m-30) cc_final: 0.8619 (t70) REVERT: w 124 ARG cc_start: 0.9347 (ttp-110) cc_final: 0.8909 (mtm110) REVERT: w 152 MET cc_start: 0.8831 (mmt) cc_final: 0.8531 (mmt) REVERT: w 163 LYS cc_start: 0.8892 (mttt) cc_final: 0.8528 (mmmt) REVERT: w 232 GLU cc_start: 0.9243 (OUTLIER) cc_final: 0.9029 (mp0) REVERT: w 314 ARG cc_start: 0.7920 (mmt-90) cc_final: 0.7572 (mmt-90) REVERT: w 339 ASP cc_start: 0.8940 (m-30) cc_final: 0.8597 (m-30) REVERT: w 452 ARG cc_start: 0.9304 (mmp80) cc_final: 0.9079 (mmp80) REVERT: w 501 LEU cc_start: 0.8048 (mp) cc_final: 0.7809 (mm) REVERT: w 510 ASN cc_start: 0.9390 (OUTLIER) cc_final: 0.8773 (p0) REVERT: z 12 ARG cc_start: 0.9292 (ptm-80) cc_final: 0.9050 (ptm-80) outliers start: 377 outliers final: 309 residues processed: 2178 average time/residue: 1.3165 time to fit residues: 4974.7615 Evaluate side-chains 2303 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 1968 time to evaluate : 6.462 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 83 ASP Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 97 ASP Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 264 LYS Chi-restraints excluded: chain D residue 22 ILE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 103 ASP Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 177 VAL Chi-restraints excluded: chain E residue 4 VAL Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 95 LYS Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain E residue 169 VAL Chi-restraints excluded: chain E residue 175 ILE Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 157 THR Chi-restraints excluded: chain F residue 176 PHE Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain G residue 165 ASP Chi-restraints excluded: chain H residue 15 LEU Chi-restraints excluded: chain H residue 30 LEU Chi-restraints excluded: chain H residue 127 GLU Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain K residue 4 GLU Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 14 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 77 ILE Chi-restraints excluded: chain K residue 84 CYS Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain K residue 104 THR Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 127 VAL Chi-restraints excluded: chain L residue 128 THR Chi-restraints excluded: chain M residue 22 GLN Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain M residue 65 ILE Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 75 GLU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain M residue 135 VAL Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 47 VAL Chi-restraints excluded: chain N residue 52 ILE Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 47 VAL Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 88 LYS Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 26 GLU Chi-restraints excluded: chain P residue 35 SER Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 28 SER Chi-restraints excluded: chain Q residue 58 GLN Chi-restraints excluded: chain Q residue 61 ILE Chi-restraints excluded: chain Q residue 80 ASN Chi-restraints excluded: chain Q residue 100 PHE Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 25 LEU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain R residue 66 HIS Chi-restraints excluded: chain R residue 94 THR Chi-restraints excluded: chain S residue 1 MET Chi-restraints excluded: chain S residue 12 SER Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 67 ASP Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 72 THR Chi-restraints excluded: chain S residue 76 VAL Chi-restraints excluded: chain T residue 10 VAL Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 74 ILE Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 71 ILE Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 68 LYS Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 13 GLU Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 5 GLN Chi-restraints excluded: chain X residue 43 LYS Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain Y residue 4 LYS Chi-restraints excluded: chain Y residue 5 GLU Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 15 ASN Chi-restraints excluded: chain Z residue 24 LEU Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 22 THR Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 26 SER Chi-restraints excluded: chain 0 residue 28 SER Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 16 THR Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 1 residue 49 LYS Chi-restraints excluded: chain 2 residue 4 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 50 SER Chi-restraints excluded: chain 5 residue 24 SER Chi-restraints excluded: chain 5 residue 55 VAL Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 5 residue 118 ILE Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 35 ASN Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 93 HIS Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 140 LEU Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 209 VAL Chi-restraints excluded: chain c residue 106 ARG Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 128 MET Chi-restraints excluded: chain c residue 150 VAL Chi-restraints excluded: chain c residue 161 ILE Chi-restraints excluded: chain c residue 180 ASP Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain d residue 8 LEU Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 72 ARG Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 172 VAL Chi-restraints excluded: chain d residue 180 THR Chi-restraints excluded: chain d residue 201 GLU Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 56 LYS Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 17 PHE Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 49 LEU Chi-restraints excluded: chain g residue 73 GLU Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain h residue 28 SER Chi-restraints excluded: chain h residue 60 LEU Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain i residue 26 LYS Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 115 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 63 ASP Chi-restraints excluded: chain j residue 67 ILE Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 98 VAL Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 28 ASN Chi-restraints excluded: chain k residue 41 LEU Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 86 LYS Chi-restraints excluded: chain k residue 94 SER Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 124 LYS Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain m residue 15 VAL Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain m residue 101 THR Chi-restraints excluded: chain n residue 46 LEU Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 38 LEU Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 57 ARG Chi-restraints excluded: chain o residue 65 LEU Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 12 LYS Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 34 GLU Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 48 GLU Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 63 CYS Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 74 LEU Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 12 LEU Chi-restraints excluded: chain s residue 39 ILE Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 70 LEU Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 7 LYS Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 82 ILE Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 33 ARG Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 107 ASP Chi-restraints excluded: chain v residue 130 ASP Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 196 ILE Chi-restraints excluded: chain v residue 203 VAL Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 235 GLN Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 303 ARG Chi-restraints excluded: chain v residue 321 ARG Chi-restraints excluded: chain v residue 329 LEU Chi-restraints excluded: chain w residue 19 ILE Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 232 GLU Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 272 LEU Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 325 TYR Chi-restraints excluded: chain w residue 340 VAL Chi-restraints excluded: chain w residue 355 HIS Chi-restraints excluded: chain w residue 369 ASN Chi-restraints excluded: chain w residue 393 PHE Chi-restraints excluded: chain w residue 462 VAL Chi-restraints excluded: chain w residue 506 THR Chi-restraints excluded: chain w residue 510 ASN Chi-restraints excluded: chain w residue 516 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1104 random chunks: chunk 967 optimal weight: 5.9990 chunk 1019 optimal weight: 7.9990 chunk 930 optimal weight: 10.0000 chunk 991 optimal weight: 10.0000 chunk 596 optimal weight: 7.9990 chunk 431 optimal weight: 5.9990 chunk 778 optimal weight: 10.0000 chunk 304 optimal weight: 4.9990 chunk 896 optimal weight: 8.9990 chunk 937 optimal weight: 7.9990 chunk 988 optimal weight: 5.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 173 GLN ** E 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 73 ASN ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 29 HIS ** P 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 87 GLN ** S 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 31 GLN ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 3 GLN ** 2 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 35 ASN ** b 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 2 GLN c 68 HIS d 115 GLN ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 18 GLN ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 193 GLN v 235 GLN v 263 GLN ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8699 moved from start: 0.6570 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 164156 Z= 0.259 Angle : 0.668 16.481 244631 Z= 0.340 Chirality : 0.037 0.433 31108 Planarity : 0.005 0.082 13809 Dihedral : 23.708 178.489 79795 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 23.47 Ramachandran Plot: Outliers : 0.34 % Allowed : 10.45 % Favored : 89.21 % Rotamer: Outliers : 6.96 % Allowed : 32.70 % Favored : 60.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.27 % 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: -1.78 (0.10), residues: 6564 helix: 0.15 (0.11), residues: 2066 sheet: -1.44 (0.15), residues: 1071 loop : -1.97 (0.10), residues: 3427 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP E 60 HIS 0.019 0.001 HIS s 13 PHE 0.050 0.002 PHE u 36 TYR 0.041 0.003 TYR b 212 ARG 0.015 0.001 ARG g 142 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2391 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 376 poor density : 2015 time to evaluate : 6.728 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: C 61 TYR cc_start: 0.8988 (t80) cc_final: 0.8705 (t80) REVERT: C 81 GLU cc_start: 0.7995 (mm-30) cc_final: 0.7738 (mm-30) REVERT: C 83 ASP cc_start: 0.9323 (OUTLIER) cc_final: 0.8971 (m-30) REVERT: C 89 ASN cc_start: 0.9092 (m110) cc_final: 0.8766 (m-40) REVERT: C 99 GLU cc_start: 0.6690 (mp0) cc_final: 0.6055 (mp0) REVERT: C 102 TYR cc_start: 0.8736 (m-80) cc_final: 0.8515 (m-80) REVERT: C 131 MET cc_start: 0.8066 (mtt) cc_final: 0.7824 (mtt) REVERT: C 144 GLU cc_start: 0.8298 (mt-10) cc_final: 0.7600 (mt-10) REVERT: C 159 THR cc_start: 0.9225 (OUTLIER) cc_final: 0.8685 (p) REVERT: C 184 GLU cc_start: 0.9168 (mm-30) cc_final: 0.8750 (mm-30) REVERT: C 224 MET cc_start: 0.8965 (mmm) cc_final: 0.8566 (mmt) REVERT: D 27 ILE cc_start: 0.9714 (mt) cc_final: 0.9370 (tp) REVERT: D 39 ASP cc_start: 0.8999 (t70) cc_final: 0.8733 (t70) REVERT: D 110 THR cc_start: 0.8892 (OUTLIER) cc_final: 0.8578 (t) REVERT: D 126 ASN cc_start: 0.9067 (m-40) cc_final: 0.8599 (m-40) REVERT: E 1 MET cc_start: 0.8734 (tpt) cc_final: 0.7818 (ttp) REVERT: E 24 ASN cc_start: 0.8530 (t0) cc_final: 0.8123 (t0) REVERT: E 35 TYR cc_start: 0.9192 (t80) cc_final: 0.8779 (t80) REVERT: E 95 LYS cc_start: 0.9499 (OUTLIER) cc_final: 0.9153 (tmtt) REVERT: E 115 GLN cc_start: 0.9422 (tm-30) cc_final: 0.9164 (tm-30) REVERT: E 136 GLN cc_start: 0.9320 (mm-40) cc_final: 0.9020 (mm-40) REVERT: E 188 MET cc_start: 0.9360 (ttm) cc_final: 0.9026 (ttm) REVERT: F 25 MET cc_start: 0.8406 (ptm) cc_final: 0.7457 (ppp) REVERT: F 34 THR cc_start: 0.9138 (m) cc_final: 0.8811 (p) REVERT: F 89 THR cc_start: 0.6546 (m) cc_final: 0.5978 (p) REVERT: F 95 MET cc_start: 0.8902 (ttm) cc_final: 0.8445 (ttm) REVERT: F 96 TRP cc_start: 0.8466 (m100) cc_final: 0.7514 (m100) REVERT: F 98 PHE cc_start: 0.9504 (t80) cc_final: 0.9161 (t80) REVERT: F 174 PHE cc_start: 0.8446 (t80) cc_final: 0.8071 (t80) REVERT: F 176 PHE cc_start: 0.7747 (OUTLIER) cc_final: 0.7369 (t80) REVERT: F 177 ARG cc_start: 0.8532 (ttp80) cc_final: 0.8288 (ttm170) REVERT: G 57 TYR cc_start: 0.8233 (m-10) cc_final: 0.7972 (m-10) REVERT: G 123 GLU cc_start: 0.8414 (pm20) cc_final: 0.8154 (pm20) REVERT: G 146 ASP cc_start: 0.8876 (t0) cc_final: 0.8604 (t0) REVERT: H 8 LYS cc_start: 0.9136 (tptp) cc_final: 0.8762 (tppt) REVERT: H 60 GLU cc_start: 0.8917 (mm-30) cc_final: 0.8687 (mm-30) REVERT: J 13 ARG cc_start: 0.6896 (OUTLIER) cc_final: 0.6209 (mtt-85) REVERT: J 37 ARG cc_start: 0.9334 (tpt-90) cc_final: 0.8890 (tpp80) REVERT: J 67 ASN cc_start: 0.8494 (OUTLIER) cc_final: 0.7753 (p0) REVERT: J 90 GLU cc_start: 0.9367 (tp30) cc_final: 0.9130 (tp30) REVERT: J 91 GLU cc_start: 0.9152 (pt0) cc_final: 0.8848 (tm-30) REVERT: J 98 GLU cc_start: 0.8787 (mp0) cc_final: 0.8418 (pm20) REVERT: J 102 GLU cc_start: 0.8770 (OUTLIER) cc_final: 0.7561 (mt-10) REVERT: J 118 MET cc_start: 0.9140 (mtp) cc_final: 0.8856 (mmm) REVERT: J 131 ASN cc_start: 0.9306 (t0) cc_final: 0.8716 (t0) REVERT: J 132 HIS cc_start: 0.8960 (m90) cc_final: 0.8490 (m90) REVERT: J 140 LEU cc_start: 0.9019 (tt) cc_final: 0.8710 (tt) REVERT: K 17 ARG cc_start: 0.7748 (mtm-85) cc_final: 0.7517 (mtm-85) REVERT: K 23 LYS cc_start: 0.8873 (ttmm) cc_final: 0.8596 (ttpp) REVERT: K 31 ARG cc_start: 0.8309 (mmp-170) cc_final: 0.7885 (mpt-90) REVERT: K 66 LYS cc_start: 0.9432 (tppp) cc_final: 0.8788 (ttmm) REVERT: K 98 ARG cc_start: 0.8992 (ttm110) cc_final: 0.8553 (ttm110) REVERT: K 105 ARG cc_start: 0.8719 (mmm160) cc_final: 0.8421 (tpt90) REVERT: K 111 LYS cc_start: 0.9607 (ptmm) cc_final: 0.9215 (ptmm) REVERT: K 112 PHE cc_start: 0.8906 (m-80) cc_final: 0.8575 (m-80) REVERT: L 41 ARG cc_start: 0.8801 (mmt180) cc_final: 0.8535 (mmt-90) REVERT: L 50 PHE cc_start: 0.8568 (t80) cc_final: 0.7842 (t80) REVERT: M 2 LEU cc_start: 0.9578 (mm) cc_final: 0.9021 (mm) REVERT: M 17 ASN cc_start: 0.8374 (t0) cc_final: 0.8005 (t0) REVERT: M 34 LYS cc_start: 0.9359 (ttmt) cc_final: 0.9075 (ttpp) REVERT: M 47 GLU cc_start: 0.9318 (mm-30) cc_final: 0.9063 (mm-30) REVERT: M 53 MET cc_start: 0.9094 (OUTLIER) cc_final: 0.8842 (ppp) REVERT: M 82 MET cc_start: 0.9111 (tpp) cc_final: 0.8684 (mmt) REVERT: M 110 GLU cc_start: 0.8704 (tm-30) cc_final: 0.8476 (tm-30) REVERT: M 111 GLU cc_start: 0.9073 (mp0) cc_final: 0.8497 (mp0) REVERT: M 115 GLU cc_start: 0.9211 (mm-30) cc_final: 0.8804 (mm-30) REVERT: N 2 ARG cc_start: 0.8779 (OUTLIER) cc_final: 0.8526 (tmt170) REVERT: N 18 GLN cc_start: 0.9435 (tt0) cc_final: 0.9031 (tm-30) REVERT: N 24 MET cc_start: 0.9050 (tpp) cc_final: 0.8419 (tpp) REVERT: N 34 ILE cc_start: 0.8889 (mm) cc_final: 0.8447 (tp) REVERT: N 65 LEU cc_start: 0.9707 (OUTLIER) cc_final: 0.9404 (mm) REVERT: N 73 ASN cc_start: 0.9150 (m-40) cc_final: 0.8789 (t0) REVERT: N 82 GLU cc_start: 0.8914 (mp0) cc_final: 0.8658 (mp0) REVERT: N 94 TYR cc_start: 0.8190 (m-80) cc_final: 0.7917 (m-80) REVERT: N 102 PHE cc_start: 0.9408 (m-80) cc_final: 0.9114 (m-80) REVERT: N 110 MET cc_start: 0.8496 (mmm) cc_final: 0.8150 (mmm) REVERT: O 16 ARG cc_start: 0.9666 (mmt-90) cc_final: 0.9023 (mmp80) REVERT: O 24 THR cc_start: 0.9522 (m) cc_final: 0.9114 (p) REVERT: O 46 GLU cc_start: 0.8194 (pm20) cc_final: 0.7926 (pm20) REVERT: O 98 GLN cc_start: 0.9151 (tp-100) cc_final: 0.8759 (tp40) REVERT: P 2 ASN cc_start: 0.8831 (p0) cc_final: 0.8563 (p0) REVERT: P 5 LYS cc_start: 0.9479 (tmtt) cc_final: 0.8933 (tptp) REVERT: P 9 GLN cc_start: 0.9587 (tt0) cc_final: 0.9346 (tt0) REVERT: P 24 THR cc_start: 0.8954 (m) cc_final: 0.8532 (p) REVERT: P 36 LYS cc_start: 0.9730 (mmmt) cc_final: 0.9272 (tptp) REVERT: P 93 LYS cc_start: 0.8857 (mtpt) cc_final: 0.8372 (mtmt) REVERT: Q 12 ARG cc_start: 0.8969 (ttp80) cc_final: 0.8434 (ttm170) REVERT: Q 23 TYR cc_start: 0.8548 (m-80) cc_final: 0.8089 (m-80) REVERT: Q 24 TYR cc_start: 0.8960 (t80) cc_final: 0.8571 (t80) REVERT: Q 43 GLN cc_start: 0.9685 (mt0) cc_final: 0.9391 (mt0) REVERT: Q 44 TYR cc_start: 0.8880 (m-80) cc_final: 0.8313 (m-80) REVERT: Q 48 ASP cc_start: 0.8106 (m-30) cc_final: 0.7471 (m-30) REVERT: R 22 LEU cc_start: 0.9292 (OUTLIER) cc_final: 0.8958 (pp) REVERT: R 34 GLU cc_start: 0.8532 (mm-30) cc_final: 0.7878 (mm-30) REVERT: R 60 LYS cc_start: 0.9606 (mtmm) cc_final: 0.9260 (mmtm) REVERT: R 78 ARG cc_start: 0.8914 (mmt-90) cc_final: 0.8118 (mmt90) REVERT: R 83 TYR cc_start: 0.9569 (t80) cc_final: 0.9078 (t80) REVERT: S 15 GLN cc_start: 0.8162 (mt0) cc_final: 0.7728 (mt0) REVERT: S 77 ASP cc_start: 0.9137 (p0) cc_final: 0.8718 (p0) REVERT: S 78 GLU cc_start: 0.8926 (pm20) cc_final: 0.8597 (pm20) REVERT: S 94 ASP cc_start: 0.8545 (m-30) cc_final: 0.8181 (m-30) REVERT: T 5 GLU cc_start: 0.9462 (tm-30) cc_final: 0.9125 (tm-30) REVERT: T 15 HIS cc_start: 0.8748 (t-90) cc_final: 0.8271 (t-170) REVERT: T 54 GLU cc_start: 0.8418 (pm20) cc_final: 0.8096 (pm20) REVERT: T 68 LYS cc_start: 0.9281 (mmtm) cc_final: 0.8953 (mmmm) REVERT: T 69 ARG cc_start: 0.8815 (ttp-110) cc_final: 0.8601 (ttp-110) REVERT: T 77 ARG cc_start: 0.9315 (mmm-85) cc_final: 0.9012 (mmm-85) REVERT: U 45 GLN cc_start: 0.8223 (tm-30) cc_final: 0.7736 (tm-30) REVERT: U 53 GLN cc_start: 0.8980 (pm20) cc_final: 0.8716 (mp10) REVERT: U 59 GLU cc_start: 0.8805 (tp30) cc_final: 0.8496 (tp30) REVERT: U 87 GLU cc_start: 0.9316 (OUTLIER) cc_final: 0.8560 (tm-30) REVERT: U 88 ASP cc_start: 0.9314 (t70) cc_final: 0.8974 (p0) REVERT: V 29 ILE cc_start: 0.9371 (mm) cc_final: 0.9077 (mm) REVERT: V 43 ASP cc_start: 0.8879 (t0) cc_final: 0.8655 (t0) REVERT: V 57 TYR cc_start: 0.8338 (m-10) cc_final: 0.8078 (m-10) REVERT: V 71 LYS cc_start: 0.9248 (mmmt) cc_final: 0.8982 (mmmt) REVERT: V 76 ASP cc_start: 0.9138 (t0) cc_final: 0.8881 (t0) REVERT: W 64 LYS cc_start: 0.9377 (tptm) cc_final: 0.8925 (ttpp) REVERT: W 71 LYS cc_start: 0.9638 (mptt) cc_final: 0.8874 (ptpt) REVERT: W 73 ARG cc_start: 0.8603 (ptp-170) cc_final: 0.7769 (ptp-170) REVERT: X 5 GLN cc_start: 0.9110 (OUTLIER) cc_final: 0.8406 (mm-40) REVERT: X 69 GLU cc_start: 0.9489 (tp30) cc_final: 0.9097 (tp30) REVERT: Y 1 MET cc_start: 0.8294 (tpp) cc_final: 0.8061 (tpp) REVERT: Y 5 GLU cc_start: 0.9567 (OUTLIER) cc_final: 0.9280 (mp0) REVERT: Z 15 ARG cc_start: 0.8705 (mmm160) cc_final: 0.8477 (mmm160) REVERT: Z 20 LYS cc_start: 0.9590 (mttp) cc_final: 0.9350 (mttp) REVERT: Z 46 MET cc_start: 0.8976 (OUTLIER) cc_final: 0.8380 (mmt) REVERT: 0 9 ARG cc_start: 0.8775 (mtt90) cc_final: 0.8194 (mtt90) REVERT: 0 16 ARG cc_start: 0.9455 (mtt90) cc_final: 0.8999 (mtm-85) REVERT: 0 19 ASP cc_start: 0.8866 (m-30) cc_final: 0.8334 (m-30) REVERT: 1 26 LYS cc_start: 0.9284 (ttmm) cc_final: 0.8987 (mtmm) REVERT: 2 6 GLN cc_start: 0.8595 (mt0) cc_final: 0.8168 (mp10) REVERT: 2 8 SER cc_start: 0.9386 (t) cc_final: 0.8947 (p) REVERT: 2 11 LYS cc_start: 0.9492 (mtpt) cc_final: 0.8712 (ttmt) REVERT: 2 18 PHE cc_start: 0.9466 (t80) cc_final: 0.9107 (t80) REVERT: 2 26 ASN cc_start: 0.9551 (m-40) cc_final: 0.9114 (m-40) REVERT: 2 28 ARG cc_start: 0.9039 (mtm110) cc_final: 0.8546 (mtm110) REVERT: 2 30 VAL cc_start: 0.9786 (t) cc_final: 0.9313 (p) REVERT: 2 33 ARG cc_start: 0.9322 (mtm-85) cc_final: 0.8608 (mtm-85) REVERT: 2 41 ARG cc_start: 0.7394 (tmt170) cc_final: 0.6970 (tmt170) REVERT: 3 12 ARG cc_start: 0.8401 (mtm-85) cc_final: 0.7897 (mtt90) REVERT: 3 37 THR cc_start: 0.9053 (m) cc_final: 0.8557 (t) REVERT: 3 41 ARG cc_start: 0.8956 (mtm110) cc_final: 0.8665 (mtp-110) REVERT: 3 42 HIS cc_start: 0.9244 (m-70) cc_final: 0.8961 (m90) REVERT: 4 2 LYS cc_start: 0.8189 (mmmm) cc_final: 0.7856 (mmmm) REVERT: 4 9 LYS cc_start: 0.9460 (mtpp) cc_final: 0.8705 (tttt) REVERT: 4 15 LYS cc_start: 0.9394 (mmmm) cc_final: 0.9001 (mmtm) REVERT: 5 1 MET cc_start: 0.6610 (tmm) cc_final: 0.0767 (mtt) REVERT: b 22 TRP cc_start: 0.8619 (p-90) cc_final: 0.7594 (p-90) REVERT: b 23 ASN cc_start: 0.8997 (t0) cc_final: 0.8598 (t0) REVERT: b 48 MET cc_start: 0.9399 (mtm) cc_final: 0.9020 (ptm) REVERT: b 49 PHE cc_start: 0.8757 (p90) cc_final: 0.8488 (p90) REVERT: b 73 ARG cc_start: 0.7858 (mmm160) cc_final: 0.7525 (mmt-90) REVERT: b 99 MET cc_start: 0.8486 (pmm) cc_final: 0.8262 (pmm) REVERT: b 107 ARG cc_start: 0.9452 (tpt-90) cc_final: 0.9033 (mtp-110) REVERT: b 180 ILE cc_start: 0.9519 (OUTLIER) cc_final: 0.9159 (tp) REVERT: c 45 GLU cc_start: 0.8828 (tt0) cc_final: 0.8163 (pt0) REVERT: c 66 THR cc_start: 0.8874 (m) cc_final: 0.8586 (p) REVERT: c 111 ASP cc_start: 0.9090 (t0) cc_final: 0.8428 (p0) REVERT: c 117 ASP cc_start: 0.8938 (m-30) cc_final: 0.8639 (m-30) REVERT: c 138 GLN cc_start: 0.8718 (pp30) cc_final: 0.8481 (pp30) REVERT: c 151 GLU cc_start: 0.9019 (tt0) cc_final: 0.8333 (tm-30) REVERT: c 153 SER cc_start: 0.9242 (m) cc_final: 0.8722 (t) REVERT: c 177 LEU cc_start: 0.9583 (mt) cc_final: 0.9339 (mt) REVERT: c 182 ASP cc_start: 0.8641 (t0) cc_final: 0.8229 (t0) REVERT: c 200 TRP cc_start: 0.8873 (m-90) cc_final: 0.8178 (m-90) REVERT: d 47 LEU cc_start: 0.9125 (OUTLIER) cc_final: 0.8830 (mt) REVERT: d 49 ASP cc_start: 0.9152 (p0) cc_final: 0.8841 (p0) REVERT: d 64 TYR cc_start: 0.8003 (m-80) cc_final: 0.7577 (m-80) REVERT: d 68 GLU cc_start: 0.8309 (tp30) cc_final: 0.7794 (tp30) REVERT: d 71 PHE cc_start: 0.9657 (t80) cc_final: 0.9410 (t80) REVERT: d 102 TYR cc_start: 0.8997 (t80) cc_final: 0.8682 (t80) REVERT: d 123 MET cc_start: 0.8270 (tmm) cc_final: 0.7946 (tmm) REVERT: e 44 ARG cc_start: 0.9244 (mtp-110) cc_final: 0.9035 (mtp85) REVERT: e 51 LYS cc_start: 0.9182 (ttpp) cc_final: 0.8970 (ttpp) REVERT: e 54 GLU cc_start: 0.8795 (OUTLIER) cc_final: 0.8530 (mp0) REVERT: e 70 MET cc_start: 0.8930 (tpp) cc_final: 0.8461 (tpp) REVERT: e 95 MET cc_start: 0.8802 (ptm) cc_final: 0.8045 (ppp) REVERT: e 96 GLN cc_start: 0.8975 (tt0) cc_final: 0.8616 (mt0) REVERT: e 104 ILE cc_start: 0.9156 (tp) cc_final: 0.8831 (mm) REVERT: e 111 ARG cc_start: 0.8528 (ptm-80) cc_final: 0.7966 (ptp-110) REVERT: f 9 MET cc_start: 0.8534 (mpp) cc_final: 0.8188 (mpp) REVERT: f 21 MET cc_start: 0.9174 (mpp) cc_final: 0.8839 (mpp) REVERT: f 56 LYS cc_start: 0.8926 (OUTLIER) cc_final: 0.8243 (mmmt) REVERT: f 75 GLU cc_start: 0.9530 (mm-30) cc_final: 0.9091 (mm-30) REVERT: f 98 GLU cc_start: 0.8701 (mm-30) cc_final: 0.8280 (mp0) REVERT: g 17 PHE cc_start: 0.8764 (OUTLIER) cc_final: 0.8174 (p90) REVERT: g 30 MET cc_start: 0.7849 (ttp) cc_final: 0.7623 (ttp) REVERT: g 67 ASN cc_start: 0.8706 (OUTLIER) cc_final: 0.8016 (t0) REVERT: g 125 ASP cc_start: 0.9163 (m-30) cc_final: 0.8942 (m-30) REVERT: h 4 ASP cc_start: 0.8651 (t0) cc_final: 0.7698 (t0) REVERT: h 14 ARG cc_start: 0.9142 (ttm110) cc_final: 0.8394 (ttp-170) REVERT: h 26 MET cc_start: 0.8894 (ptp) cc_final: 0.8363 (pmm) REVERT: h 58 LEU cc_start: 0.9558 (pp) cc_final: 0.9215 (pt) REVERT: h 74 ILE cc_start: 0.9239 (pt) cc_final: 0.8752 (pt) REVERT: h 75 GLN cc_start: 0.8886 (tp40) cc_final: 0.8483 (mm-40) REVERT: h 76 ARG cc_start: 0.8660 (tpt170) cc_final: 0.8132 (tpt90) REVERT: h 85 TYR cc_start: 0.9389 (m-80) cc_final: 0.9148 (m-10) REVERT: h 110 MET cc_start: 0.8665 (ptp) cc_final: 0.8145 (pmm) REVERT: i 27 ILE cc_start: 0.9001 (mt) cc_final: 0.8603 (mm) REVERT: i 45 MET cc_start: 0.8968 (ppp) cc_final: 0.8218 (ppp) REVERT: i 56 MET cc_start: 0.8613 (pmm) cc_final: 0.8367 (pmm) REVERT: i 119 LYS cc_start: 0.8959 (pttp) cc_final: 0.8328 (pttm) REVERT: j 63 ASP cc_start: 0.8338 (OUTLIER) cc_final: 0.8002 (t0) REVERT: j 65 TYR cc_start: 0.8981 (m-80) cc_final: 0.8498 (m-80) REVERT: j 66 GLU cc_start: 0.8139 (pm20) cc_final: 0.7852 (pm20) REVERT: j 73 LEU cc_start: 0.9100 (mt) cc_final: 0.8724 (mm) REVERT: j 75 ASP cc_start: 0.8221 (m-30) cc_final: 0.6697 (p0) REVERT: j 97 ASP cc_start: 0.9214 (t70) cc_final: 0.8458 (t70) REVERT: k 60 PHE cc_start: 0.9681 (t80) cc_final: 0.9365 (t80) REVERT: k 68 ARG cc_start: 0.9127 (ttp-110) cc_final: 0.8734 (mtm110) REVERT: k 76 TYR cc_start: 0.9158 (m-10) cc_final: 0.8892 (m-10) REVERT: k 104 PHE cc_start: 0.8746 (m-80) cc_final: 0.8497 (m-80) REVERT: k 115 ILE cc_start: 0.9594 (OUTLIER) cc_final: 0.9362 (pt) REVERT: l 35 ARG cc_start: 0.8845 (mmm-85) cc_final: 0.8504 (mmm160) REVERT: l 43 LYS cc_start: 0.8272 (tppt) cc_final: 0.7887 (tppt) REVERT: l 55 ARG cc_start: 0.8475 (tpp80) cc_final: 0.8029 (tpp80) REVERT: l 69 GLU cc_start: 0.9119 (mt-10) cc_final: 0.7935 (mm-30) REVERT: l 85 ARG cc_start: 0.8670 (ttp80) cc_final: 0.8401 (ttp80) REVERT: m 11 HIS cc_start: 0.8100 (t-90) cc_final: 0.7787 (t70) REVERT: m 12 LYS cc_start: 0.8587 (mmtt) cc_final: 0.8098 (mmmt) REVERT: m 16 ILE cc_start: 0.9220 (mp) cc_final: 0.8908 (mm) REVERT: m 74 MET cc_start: 0.9430 (mtm) cc_final: 0.9100 (mtp) REVERT: m 80 MET cc_start: 0.8999 (ttt) cc_final: 0.8213 (tmm) REVERT: m 102 LYS cc_start: 0.9312 (tttt) cc_final: 0.8706 (tttp) REVERT: n 54 ASP cc_start: 0.9298 (t0) cc_final: 0.9016 (t70) REVERT: o 16 ARG cc_start: 0.8571 (mmp80) cc_final: 0.8083 (mmp80) REVERT: o 25 GLU cc_start: 0.9012 (mp0) cc_final: 0.8607 (mp0) REVERT: o 63 ARG cc_start: 0.8928 (tpm170) cc_final: 0.8561 (tpt90) REVERT: o 70 LYS cc_start: 0.9765 (ttpp) cc_final: 0.9418 (ttmm) REVERT: p 12 LYS cc_start: 0.8855 (OUTLIER) cc_final: 0.8314 (pttt) REVERT: p 26 ASN cc_start: 0.9472 (m-40) cc_final: 0.9167 (m110) REVERT: p 31 ARG cc_start: 0.9109 (tmm-80) cc_final: 0.8878 (tmm-80) REVERT: p 77 GLU cc_start: 0.9035 (mm-30) cc_final: 0.8781 (mm-30) REVERT: q 52 CYS cc_start: 0.8967 (p) cc_final: 0.8538 (p) REVERT: q 71 SER cc_start: 0.9583 (OUTLIER) cc_final: 0.9119 (t) REVERT: q 79 GLU cc_start: 0.8724 (tm-30) cc_final: 0.8092 (tm-30) REVERT: r 29 LYS cc_start: 0.9512 (tppt) cc_final: 0.9146 (mmtt) REVERT: r 37 LYS cc_start: 0.9643 (mtpt) cc_final: 0.9254 (mtpp) REVERT: r 71 ASP cc_start: 0.4334 (OUTLIER) cc_final: 0.3443 (p0) REVERT: s 43 MET cc_start: 0.8980 (mtp) cc_final: 0.8683 (mtt) REVERT: s 55 GLN cc_start: 0.8559 (pp30) cc_final: 0.8323 (pp30) REVERT: s 65 MET cc_start: 0.7726 (ptp) cc_final: 0.7279 (ptp) REVERT: t 7 LYS cc_start: 0.9281 (OUTLIER) cc_final: 0.9033 (ptpp) REVERT: t 11 ILE cc_start: 0.9417 (pt) cc_final: 0.9182 (tp) REVERT: t 17 ARG cc_start: 0.9396 (ptm-80) cc_final: 0.8934 (tmm-80) REVERT: t 23 ARG cc_start: 0.9561 (mmm-85) cc_final: 0.9305 (mmm-85) REVERT: t 42 ASP cc_start: 0.8649 (t0) cc_final: 0.8430 (p0) REVERT: t 53 MET cc_start: 0.9431 (tmm) cc_final: 0.9162 (ppp) REVERT: u 20 ARG cc_start: 0.8209 (ptp90) cc_final: 0.6708 (tpt170) REVERT: u 44 ARG cc_start: 0.8707 (tpp-160) cc_final: 0.8334 (tpp-160) REVERT: u 46 ARG cc_start: 0.8451 (tpp80) cc_final: 0.7668 (tpp80) REVERT: v 161 GLU cc_start: 0.8562 (mt-10) cc_final: 0.8294 (tp30) REVERT: v 199 SER cc_start: 0.9430 (p) cc_final: 0.9103 (t) REVERT: v 205 VAL cc_start: 0.9559 (OUTLIER) cc_final: 0.9250 (m) REVERT: v 206 MET cc_start: 0.9187 (mmm) cc_final: 0.8823 (mpp) REVERT: v 211 ASP cc_start: 0.8501 (p0) cc_final: 0.7980 (p0) REVERT: v 282 GLU cc_start: 0.8361 (pp20) cc_final: 0.7993 (pp20) REVERT: v 294 ARG cc_start: 0.9355 (tpp80) cc_final: 0.9036 (tpp80) REVERT: v 311 ASN cc_start: 0.8974 (t0) cc_final: 0.8476 (t0) REVERT: v 319 ASP cc_start: 0.8905 (m-30) cc_final: 0.8600 (t70) REVERT: w 18 ILE cc_start: 0.4435 (OUTLIER) cc_final: 0.4125 (mp) REVERT: w 152 MET cc_start: 0.8830 (mmt) cc_final: 0.8543 (mmt) REVERT: w 163 LYS cc_start: 0.8885 (mttt) cc_final: 0.8533 (mmmt) REVERT: w 232 GLU cc_start: 0.9233 (OUTLIER) cc_final: 0.9015 (mp0) REVERT: w 314 ARG cc_start: 0.7911 (mmt-90) cc_final: 0.7596 (mmt-90) REVERT: w 339 ASP cc_start: 0.8911 (m-30) cc_final: 0.8587 (m-30) REVERT: w 360 TYR cc_start: 0.6099 (OUTLIER) cc_final: 0.5658 (t80) REVERT: w 379 PHE cc_start: 0.9133 (m-80) cc_final: 0.8876 (m-80) REVERT: w 410 LYS cc_start: 0.9410 (mmmm) cc_final: 0.8904 (mtmt) REVERT: w 438 VAL cc_start: 0.8107 (OUTLIER) cc_final: 0.7796 (p) REVERT: w 452 ARG cc_start: 0.9281 (mmp80) cc_final: 0.8872 (mmp80) REVERT: w 510 ASN cc_start: 0.9390 (OUTLIER) cc_final: 0.8755 (p0) REVERT: z 12 ARG cc_start: 0.9314 (ptm-80) cc_final: 0.9084 (ptm-80) outliers start: 376 outliers final: 312 residues processed: 2180 average time/residue: 1.3777 time to fit residues: 5201.1126 Evaluate side-chains 2311 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 346 poor density : 1965 time to evaluate : 6.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 8 THR Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 83 ASP Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 97 ASP Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 264 LYS Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 103 ASP Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 177 VAL Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain E residue 4 VAL Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 95 LYS Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain E residue 169 VAL Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 157 THR Chi-restraints excluded: chain F residue 176 PHE Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain G residue 165 ASP Chi-restraints excluded: chain H residue 15 LEU Chi-restraints excluded: chain H residue 30 LEU Chi-restraints excluded: chain H residue 117 LEU Chi-restraints excluded: chain H residue 127 GLU Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain J residue 13 ARG Chi-restraints excluded: chain J residue 36 LEU Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain K residue 4 GLU Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 14 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 76 VAL Chi-restraints excluded: chain K residue 77 ILE Chi-restraints excluded: chain K residue 84 CYS Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 127 VAL Chi-restraints excluded: chain L residue 128 THR Chi-restraints excluded: chain M residue 22 GLN Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain M residue 65 ILE Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 75 GLU Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain M residue 135 VAL Chi-restraints excluded: chain N residue 2 ARG Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 47 VAL Chi-restraints excluded: chain N residue 52 ILE Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 47 VAL Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 88 LYS Chi-restraints excluded: chain O residue 108 ASP Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 26 GLU Chi-restraints excluded: chain P residue 35 SER Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 82 SER Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 28 SER Chi-restraints excluded: chain Q residue 58 GLN Chi-restraints excluded: chain Q residue 61 ILE Chi-restraints excluded: chain Q residue 100 PHE Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 25 LEU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain R residue 66 HIS Chi-restraints excluded: chain R residue 94 THR Chi-restraints excluded: chain S residue 1 MET Chi-restraints excluded: chain S residue 12 SER Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 67 ASP Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 76 VAL Chi-restraints excluded: chain T residue 10 VAL Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 74 ILE Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 71 ILE Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 13 GLU Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 5 GLN Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 51 SER Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain Y residue 4 LYS Chi-restraints excluded: chain Y residue 5 GLU Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 15 ASN Chi-restraints excluded: chain Y residue 31 GLN Chi-restraints excluded: chain Z residue 24 LEU Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 22 THR Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 26 SER Chi-restraints excluded: chain 0 residue 28 SER Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 16 THR Chi-restraints excluded: chain 1 residue 49 LYS Chi-restraints excluded: chain 2 residue 4 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 3 residue 50 SER Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 5 residue 24 SER Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 5 residue 118 ILE Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 35 ASN Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 93 HIS Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 101 THR Chi-restraints excluded: chain b residue 140 LEU Chi-restraints excluded: chain b residue 166 ASP Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 209 VAL Chi-restraints excluded: chain c residue 63 ILE Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 128 MET Chi-restraints excluded: chain c residue 148 ILE Chi-restraints excluded: chain c residue 150 VAL Chi-restraints excluded: chain c residue 161 ILE Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain d residue 8 LEU Chi-restraints excluded: chain d residue 44 LYS Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 72 ARG Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 172 VAL Chi-restraints excluded: chain d residue 180 THR Chi-restraints excluded: chain d residue 201 GLU Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain f residue 18 VAL Chi-restraints excluded: chain f residue 45 ARG Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 56 LYS Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain f residue 100 SER Chi-restraints excluded: chain g residue 6 ILE Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 17 PHE Chi-restraints excluded: chain g residue 29 LEU Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 49 LEU Chi-restraints excluded: chain g residue 67 ASN Chi-restraints excluded: chain g residue 73 GLU Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain h residue 28 SER Chi-restraints excluded: chain h residue 60 LEU Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 105 THR Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain i residue 26 LYS Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain i residue 115 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 63 ASP Chi-restraints excluded: chain j residue 67 ILE Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 98 VAL Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 28 ASN Chi-restraints excluded: chain k residue 41 LEU Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 86 LYS Chi-restraints excluded: chain k residue 94 SER Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 121 ARG Chi-restraints excluded: chain k residue 124 LYS Chi-restraints excluded: chain l residue 26 CYS Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain m residue 15 VAL Chi-restraints excluded: chain m residue 22 TYR Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain m residue 101 THR Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 57 ARG Chi-restraints excluded: chain o residue 67 ASP Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 12 LYS Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 34 GLU Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 74 LEU Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 63 CYS Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 68 LYS Chi-restraints excluded: chain q residue 71 SER Chi-restraints excluded: chain q residue 74 LEU Chi-restraints excluded: chain r residue 21 ASP Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 71 ASP Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 70 LEU Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 7 LYS Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 58 ASP Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 33 ARG Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 107 ASP Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 196 ILE Chi-restraints excluded: chain v residue 205 VAL Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 287 GLN Chi-restraints excluded: chain v residue 321 ARG Chi-restraints excluded: chain v residue 329 LEU Chi-restraints excluded: chain w residue 18 ILE Chi-restraints excluded: chain w residue 19 ILE Chi-restraints excluded: chain w residue 147 ASP Chi-restraints excluded: chain w residue 232 GLU Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 272 LEU Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 325 TYR Chi-restraints excluded: chain w residue 340 VAL Chi-restraints excluded: chain w residue 355 HIS Chi-restraints excluded: chain w residue 360 TYR Chi-restraints excluded: chain w residue 369 ASN Chi-restraints excluded: chain w residue 393 PHE Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 462 VAL Chi-restraints excluded: chain w residue 506 THR Chi-restraints excluded: chain w residue 510 ASN Chi-restraints excluded: chain w residue 516 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1104 random chunks: chunk 651 optimal weight: 20.0000 chunk 1048 optimal weight: 40.0000 chunk 639 optimal weight: 10.0000 chunk 497 optimal weight: 20.0000 chunk 728 optimal weight: 10.0000 chunk 1099 optimal weight: 10.0000 chunk 1012 optimal weight: 10.0000 chunk 875 optimal weight: 5.9990 chunk 90 optimal weight: 10.0000 chunk 676 optimal weight: 20.0000 chunk 537 optimal weight: 20.0000 overall best weight: 9.1998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 173 GLN ** E 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 29 HIS N 23 ASN ** O 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN ** Q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 87 GLN ** S 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 3 GLN ** 2 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 2 GLN ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 14 GLN ** k 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 104 ASN ** n 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 193 GLN ** v 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 263 GLN ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 525 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8731 moved from start: 0.6946 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.074 164156 Z= 0.357 Angle : 0.738 17.560 244631 Z= 0.377 Chirality : 0.040 0.441 31108 Planarity : 0.006 0.076 13809 Dihedral : 23.810 178.633 79795 Min Nonbonded Distance : 1.953 Molprobity Statistics. All-atom Clashscore : 28.61 Ramachandran Plot: Outliers : 0.38 % Allowed : 11.29 % Favored : 88.33 % Rotamer: Outliers : 7.13 % Allowed : 32.40 % Favored : 60.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.27 % 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: -1.96 (0.10), residues: 6564 helix: -0.03 (0.11), residues: 2069 sheet: -1.58 (0.15), residues: 1087 loop : -2.04 (0.10), residues: 3408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.063 0.003 TRP E 60 HIS 0.020 0.002 HIS s 13 PHE 0.051 0.003 PHE u 36 TYR 0.036 0.003 TYR J 75 ARG 0.019 0.001 ARG H 50 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13128 Ramachandran restraints generated. 6564 Oldfield, 0 Emsley, 6564 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2356 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 385 poor density : 1971 time to evaluate : 6.605 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: C 49 THR cc_start: 0.9299 (OUTLIER) cc_final: 0.8993 (t) REVERT: C 61 TYR cc_start: 0.9033 (t80) cc_final: 0.8658 (t80) REVERT: C 83 ASP cc_start: 0.9280 (OUTLIER) cc_final: 0.8983 (m-30) REVERT: C 99 GLU cc_start: 0.6881 (mp0) cc_final: 0.6149 (mp0) REVERT: C 131 MET cc_start: 0.8209 (mtt) cc_final: 0.7903 (mtt) REVERT: C 144 GLU cc_start: 0.8138 (mt-10) cc_final: 0.7577 (mt-10) REVERT: D 27 ILE cc_start: 0.9713 (mt) cc_final: 0.9363 (tp) REVERT: D 39 ASP cc_start: 0.8984 (t70) cc_final: 0.8763 (t70) REVERT: D 126 ASN cc_start: 0.9112 (m-40) cc_final: 0.8682 (m-40) REVERT: D 149 ASN cc_start: 0.7927 (t0) cc_final: 0.7694 (t0) REVERT: E 24 ASN cc_start: 0.8658 (t0) cc_final: 0.8273 (t0) REVERT: E 35 TYR cc_start: 0.9213 (t80) cc_final: 0.8783 (t80) REVERT: E 88 ARG cc_start: 0.8650 (mmp80) cc_final: 0.8236 (mmp80) REVERT: E 95 LYS cc_start: 0.9552 (OUTLIER) cc_final: 0.9145 (tmtt) REVERT: E 115 GLN cc_start: 0.9438 (tm-30) cc_final: 0.9188 (tm-30) REVERT: E 136 GLN cc_start: 0.9330 (mm-40) cc_final: 0.9034 (mm-40) REVERT: E 188 MET cc_start: 0.9331 (ttm) cc_final: 0.9007 (ttm) REVERT: F 21 TYR cc_start: 0.5112 (m-80) cc_final: 0.4876 (m-80) REVERT: F 25 MET cc_start: 0.8495 (ptm) cc_final: 0.8285 (ppp) REVERT: F 34 THR cc_start: 0.9149 (m) cc_final: 0.8863 (p) REVERT: F 89 THR cc_start: 0.6695 (m) cc_final: 0.6105 (p) REVERT: F 95 MET cc_start: 0.8995 (ttm) cc_final: 0.8490 (ttm) REVERT: F 96 TRP cc_start: 0.8524 (m100) cc_final: 0.7580 (m100) REVERT: F 98 PHE cc_start: 0.9552 (t80) cc_final: 0.9109 (t80) REVERT: F 174 PHE cc_start: 0.8827 (t80) cc_final: 0.8304 (t80) REVERT: G 57 TYR cc_start: 0.8304 (m-10) cc_final: 0.8017 (m-10) REVERT: G 123 GLU cc_start: 0.8459 (pm20) cc_final: 0.8228 (pm20) REVERT: G 146 ASP cc_start: 0.8937 (t0) cc_final: 0.8651 (t0) REVERT: H 8 LYS cc_start: 0.9159 (tptp) cc_final: 0.8933 (tptp) REVERT: H 60 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8699 (mm-30) REVERT: J 37 ARG cc_start: 0.9368 (tpt-90) cc_final: 0.8845 (tpp80) REVERT: J 67 ASN cc_start: 0.8544 (OUTLIER) cc_final: 0.7913 (p0) REVERT: J 90 GLU cc_start: 0.9372 (tp30) cc_final: 0.9146 (tp30) REVERT: J 91 GLU cc_start: 0.9201 (pt0) cc_final: 0.8989 (tm-30) REVERT: J 98 GLU cc_start: 0.8854 (mp0) cc_final: 0.8443 (pm20) REVERT: J 102 GLU cc_start: 0.8802 (OUTLIER) cc_final: 0.7644 (mt-10) REVERT: J 118 MET cc_start: 0.9153 (mtp) cc_final: 0.8850 (mmm) REVERT: J 131 ASN cc_start: 0.9332 (t0) cc_final: 0.8820 (t0) REVERT: J 140 LEU cc_start: 0.9070 (tt) cc_final: 0.8784 (tt) REVERT: K 23 LYS cc_start: 0.8881 (ttmm) cc_final: 0.8402 (ttpp) REVERT: K 31 ARG cc_start: 0.8355 (mmp-170) cc_final: 0.8027 (mpt-90) REVERT: K 66 LYS cc_start: 0.9365 (tppp) cc_final: 0.8736 (ttmm) REVERT: K 67 LYS cc_start: 0.9378 (tptp) cc_final: 0.8535 (tppp) REVERT: K 98 ARG cc_start: 0.8965 (ttm110) cc_final: 0.8531 (ttm110) REVERT: K 105 ARG cc_start: 0.8780 (mmm160) cc_final: 0.8493 (tpt90) REVERT: K 111 LYS cc_start: 0.9574 (ptmm) cc_final: 0.9215 (ptmm) REVERT: K 112 PHE cc_start: 0.9050 (m-80) cc_final: 0.8652 (m-80) REVERT: L 38 GLN cc_start: 0.9112 (tt0) cc_final: 0.8582 (tp40) REVERT: L 41 ARG cc_start: 0.8846 (mmt180) cc_final: 0.8602 (mmt-90) REVERT: M 2 LEU cc_start: 0.9585 (mm) cc_final: 0.9033 (mm) REVERT: M 17 ASN cc_start: 0.8309 (t0) cc_final: 0.7914 (t0) REVERT: M 34 LYS cc_start: 0.9341 (ttmt) cc_final: 0.9083 (ttpp) REVERT: M 45 GLN cc_start: 0.9635 (mt0) cc_final: 0.9054 (mp10) REVERT: M 47 GLU cc_start: 0.9350 (mm-30) cc_final: 0.9090 (mm-30) REVERT: M 53 MET cc_start: 0.9186 (OUTLIER) cc_final: 0.8906 (ppp) REVERT: M 82 MET cc_start: 0.9151 (tpp) cc_final: 0.8724 (mmt) REVERT: M 115 GLU cc_start: 0.9222 (mm-30) cc_final: 0.8825 (mm-30) REVERT: N 2 ARG cc_start: 0.8820 (OUTLIER) cc_final: 0.8299 (ppp-140) REVERT: N 18 GLN cc_start: 0.9432 (tt0) cc_final: 0.9023 (tm-30) REVERT: N 24 MET cc_start: 0.9133 (tpp) cc_final: 0.8412 (tpp) REVERT: N 34 ILE cc_start: 0.8984 (mm) cc_final: 0.8753 (tp) REVERT: N 65 LEU cc_start: 0.9721 (OUTLIER) cc_final: 0.9452 (mm) REVERT: N 73 ASN cc_start: 0.9146 (m-40) cc_final: 0.8794 (t0) REVERT: N 82 GLU cc_start: 0.8907 (mp0) cc_final: 0.8699 (mm-30) REVERT: N 94 TYR cc_start: 0.8200 (m-80) cc_final: 0.7948 (m-80) REVERT: N 102 PHE cc_start: 0.9390 (m-80) cc_final: 0.9042 (m-80) REVERT: N 110 MET cc_start: 0.8543 (mmm) cc_final: 0.8237 (mmm) REVERT: O 16 ARG cc_start: 0.9667 (mmt-90) cc_final: 0.9122 (mmp80) REVERT: O 24 THR cc_start: 0.9517 (m) cc_final: 0.9105 (p) REVERT: O 46 GLU cc_start: 0.8237 (pm20) cc_final: 0.7984 (pm20) REVERT: O 98 GLN cc_start: 0.9137 (tp-100) cc_final: 0.8746 (tp40) REVERT: P 2 ASN cc_start: 0.8908 (p0) cc_final: 0.8535 (p0) REVERT: P 5 LYS cc_start: 0.9477 (tmtt) cc_final: 0.8918 (tptp) REVERT: P 9 GLN cc_start: 0.9579 (tt0) cc_final: 0.9283 (tt0) REVERT: P 24 THR cc_start: 0.8992 (m) cc_final: 0.8564 (p) REVERT: P 36 LYS cc_start: 0.9726 (mmmt) cc_final: 0.9270 (tptp) REVERT: P 73 PHE cc_start: 0.8906 (m-10) cc_final: 0.8698 (m-10) REVERT: P 93 LYS cc_start: 0.8905 (mtpt) cc_final: 0.8450 (mtmt) REVERT: Q 12 ARG cc_start: 0.9030 (ttp80) cc_final: 0.8496 (ttm170) REVERT: Q 18 LYS cc_start: 0.9558 (mmtt) cc_final: 0.9228 (mmtm) REVERT: Q 43 GLN cc_start: 0.9696 (mt0) cc_final: 0.9392 (mt0) REVERT: Q 44 TYR cc_start: 0.8939 (m-80) cc_final: 0.8478 (m-80) REVERT: Q 48 ASP cc_start: 0.8155 (m-30) cc_final: 0.7586 (m-30) REVERT: R 1 MET cc_start: 0.7121 (tpp) cc_final: 0.6751 (tpp) REVERT: R 22 LEU cc_start: 0.9303 (OUTLIER) cc_final: 0.8994 (pp) REVERT: R 34 GLU cc_start: 0.8481 (mm-30) cc_final: 0.7352 (mm-30) REVERT: R 60 LYS cc_start: 0.9593 (mtmm) cc_final: 0.9204 (mmtm) REVERT: R 78 ARG cc_start: 0.8978 (mmt-90) cc_final: 0.8180 (mmt90) REVERT: R 83 TYR cc_start: 0.9561 (t80) cc_final: 0.9052 (t80) REVERT: S 15 GLN cc_start: 0.8186 (mt0) cc_final: 0.7781 (mt0) REVERT: S 77 ASP cc_start: 0.9139 (p0) cc_final: 0.8731 (p0) REVERT: S 78 GLU cc_start: 0.8894 (pm20) cc_final: 0.8586 (pm20) REVERT: S 94 ASP cc_start: 0.8617 (m-30) cc_final: 0.8224 (m-30) REVERT: T 15 HIS cc_start: 0.8798 (t-90) cc_final: 0.8306 (t-170) REVERT: T 54 GLU cc_start: 0.8431 (pm20) cc_final: 0.8029 (pm20) REVERT: T 68 LYS cc_start: 0.9307 (mmtm) cc_final: 0.8999 (mmmm) REVERT: T 69 ARG cc_start: 0.8785 (ttp-110) cc_final: 0.8565 (ttp-110) REVERT: T 77 ARG cc_start: 0.9345 (mmm-85) cc_final: 0.9032 (mmm-85) REVERT: U 53 GLN cc_start: 0.8915 (pm20) cc_final: 0.8614 (mp10) REVERT: U 59 GLU cc_start: 0.8779 (tp30) cc_final: 0.8476 (tp30) REVERT: U 87 GLU cc_start: 0.9330 (OUTLIER) cc_final: 0.8582 (tm-30) REVERT: V 43 ASP cc_start: 0.8908 (t0) cc_final: 0.8667 (t0) REVERT: V 76 ASP cc_start: 0.9208 (t0) cc_final: 0.8911 (t0) REVERT: W 56 PHE cc_start: 0.9286 (p90) cc_final: 0.8955 (p90) REVERT: W 64 LYS cc_start: 0.9417 (tptm) cc_final: 0.8911 (ttpp) REVERT: W 71 LYS cc_start: 0.9655 (mptt) cc_final: 0.8954 (ptpt) REVERT: X 5 GLN cc_start: 0.9144 (OUTLIER) cc_final: 0.8563 (mm-40) REVERT: X 69 GLU cc_start: 0.9488 (tp30) cc_final: 0.9102 (tp30) REVERT: Y 1 MET cc_start: 0.8288 (tpp) cc_final: 0.8028 (tpp) REVERT: Y 5 GLU cc_start: 0.9562 (OUTLIER) cc_final: 0.9250 (mp0) REVERT: Z 46 MET cc_start: 0.8966 (OUTLIER) cc_final: 0.8407 (mmt) REVERT: 0 9 ARG cc_start: 0.8753 (mtt90) cc_final: 0.8196 (mtt90) REVERT: 0 16 ARG cc_start: 0.9463 (mtt90) cc_final: 0.9057 (mtm-85) REVERT: 0 19 ASP cc_start: 0.8942 (m-30) cc_final: 0.8394 (m-30) REVERT: 1 26 LYS cc_start: 0.9283 (ttmm) cc_final: 0.8973 (mtmm) REVERT: 2 6 GLN cc_start: 0.8500 (mt0) cc_final: 0.7971 (mp10) REVERT: 2 8 SER cc_start: 0.9331 (t) cc_final: 0.8900 (p) REVERT: 2 11 LYS cc_start: 0.9518 (mtpt) cc_final: 0.8753 (ttmt) REVERT: 2 14 ARG cc_start: 0.9182 (tpp80) cc_final: 0.8662 (mmm-85) REVERT: 2 22 MET cc_start: 0.9071 (mmm) cc_final: 0.8735 (mmm) REVERT: 2 26 ASN cc_start: 0.9540 (m-40) cc_final: 0.9070 (m-40) REVERT: 2 33 ARG cc_start: 0.9336 (mtm-85) cc_final: 0.8434 (mtm-85) REVERT: 2 41 ARG cc_start: 0.7456 (tmt170) cc_final: 0.7022 (tmt170) REVERT: 3 12 ARG cc_start: 0.8454 (mtm-85) cc_final: 0.7948 (mtt90) REVERT: 3 37 THR cc_start: 0.9080 (m) cc_final: 0.8731 (t) REVERT: 3 41 ARG cc_start: 0.8941 (mtm110) cc_final: 0.8594 (mtp-110) REVERT: 3 42 HIS cc_start: 0.9192 (m-70) cc_final: 0.8925 (m90) REVERT: 4 2 LYS cc_start: 0.8214 (mmmm) cc_final: 0.7631 (mmmm) REVERT: 4 9 LYS cc_start: 0.9445 (mtpp) cc_final: 0.8782 (tttt) REVERT: 5 1 MET cc_start: 0.7051 (tmm) cc_final: 0.1449 (mtt) REVERT: b 22 TRP cc_start: 0.8492 (p-90) cc_final: 0.7458 (p-90) REVERT: b 23 ASN cc_start: 0.8810 (t0) cc_final: 0.8363 (t0) REVERT: b 73 ARG cc_start: 0.7879 (mmm160) cc_final: 0.7562 (mmt-90) REVERT: b 99 MET cc_start: 0.8493 (pmm) cc_final: 0.8269 (pmm) REVERT: b 180 ILE cc_start: 0.9488 (OUTLIER) cc_final: 0.9070 (tp) REVERT: c 66 THR cc_start: 0.8938 (m) cc_final: 0.8622 (p) REVERT: c 114 LEU cc_start: 0.9449 (mm) cc_final: 0.9219 (mm) REVERT: c 117 ASP cc_start: 0.8993 (m-30) cc_final: 0.8700 (m-30) REVERT: c 138 GLN cc_start: 0.8772 (pp30) cc_final: 0.8505 (pp30) REVERT: c 141 MET cc_start: 0.8652 (mmp) cc_final: 0.6721 (mmp) REVERT: c 151 GLU cc_start: 0.9002 (tt0) cc_final: 0.8268 (tm-30) REVERT: c 153 SER cc_start: 0.9221 (m) cc_final: 0.8177 (t) REVERT: c 164 THR cc_start: 0.9415 (p) cc_final: 0.9123 (m) REVERT: c 169 GLU cc_start: 0.8400 (tp30) cc_final: 0.7920 (tm-30) REVERT: c 177 LEU cc_start: 0.9585 (mt) cc_final: 0.9346 (mt) REVERT: c 182 ASP cc_start: 0.8692 (t0) cc_final: 0.8242 (t0) REVERT: c 200 TRP cc_start: 0.8929 (m-90) cc_final: 0.8110 (m-90) REVERT: d 49 ASP cc_start: 0.9160 (p0) cc_final: 0.8904 (p0) REVERT: d 64 TYR cc_start: 0.8117 (m-80) cc_final: 0.7646 (m-80) REVERT: d 68 GLU cc_start: 0.8202 (tp30) cc_final: 0.7738 (tp30) REVERT: d 71 PHE cc_start: 0.9677 (t80) cc_final: 0.9473 (t80) REVERT: d 102 TYR cc_start: 0.8968 (t80) cc_final: 0.8715 (t80) REVERT: d 123 MET cc_start: 0.8262 (tmm) cc_final: 0.8004 (tmm) REVERT: e 44 ARG cc_start: 0.9256 (mtp-110) cc_final: 0.9052 (mtp85) REVERT: e 51 LYS cc_start: 0.9210 (ttpp) cc_final: 0.8975 (ttpp) REVERT: e 54 GLU cc_start: 0.8812 (OUTLIER) cc_final: 0.8537 (mp0) REVERT: e 70 MET cc_start: 0.8947 (tpp) cc_final: 0.8520 (tpp) REVERT: e 95 MET cc_start: 0.8877 (ptm) cc_final: 0.8101 (ppp) REVERT: e 96 GLN cc_start: 0.9000 (tt0) cc_final: 0.8635 (mt0) REVERT: e 104 ILE cc_start: 0.9227 (tp) cc_final: 0.8902 (mm) REVERT: e 156 ARG cc_start: 0.7604 (ttp-110) cc_final: 0.7372 (ttp-110) REVERT: f 9 MET cc_start: 0.8250 (mpp) cc_final: 0.7812 (mpp) REVERT: f 21 MET cc_start: 0.9201 (mpp) cc_final: 0.8896 (mpp) REVERT: f 56 LYS cc_start: 0.9032 (OUTLIER) cc_final: 0.8489 (mmmt) REVERT: f 75 GLU cc_start: 0.9514 (mm-30) cc_final: 0.9072 (mm-30) REVERT: f 91 ARG cc_start: 0.8082 (mtt180) cc_final: 0.7806 (mtt180) REVERT: f 98 GLU cc_start: 0.8648 (mm-30) cc_final: 0.8221 (mp0) REVERT: g 17 PHE cc_start: 0.8904 (OUTLIER) cc_final: 0.8394 (p90) REVERT: g 30 MET cc_start: 0.7750 (ttp) cc_final: 0.7547 (ttp) REVERT: g 67 ASN cc_start: 0.8750 (OUTLIER) cc_final: 0.8068 (t0) REVERT: g 100 MET cc_start: 0.9066 (ptm) cc_final: 0.8773 (ppp) REVERT: g 125 ASP cc_start: 0.9217 (m-30) cc_final: 0.8995 (m-30) REVERT: h 4 ASP cc_start: 0.8678 (t0) cc_final: 0.7844 (t0) REVERT: h 26 MET cc_start: 0.9132 (ptp) cc_final: 0.8314 (pmm) REVERT: h 58 LEU cc_start: 0.9586 (pp) cc_final: 0.9166 (pt) REVERT: h 59 GLU cc_start: 0.8294 (pm20) cc_final: 0.8087 (pm20) REVERT: h 74 ILE cc_start: 0.9312 (pt) cc_final: 0.8753 (pt) REVERT: h 75 GLN cc_start: 0.8842 (tp40) cc_final: 0.8468 (mm-40) REVERT: h 76 ARG cc_start: 0.8666 (tpt170) cc_final: 0.8417 (tpt90) REVERT: h 85 TYR cc_start: 0.9377 (m-80) cc_final: 0.9131 (m-10) REVERT: h 110 MET cc_start: 0.8716 (ptp) cc_final: 0.8251 (pmm) REVERT: h 112 ASP cc_start: 0.9269 (p0) cc_final: 0.9031 (p0) REVERT: h 116 ARG cc_start: 0.8779 (mtm110) cc_final: 0.8520 (mtm-85) REVERT: h 126 CYS cc_start: 0.9141 (p) cc_final: 0.8782 (p) REVERT: i 27 ILE cc_start: 0.8979 (mt) cc_final: 0.8606 (mm) REVERT: i 45 MET cc_start: 0.9021 (ppp) cc_final: 0.8270 (ppp) REVERT: i 56 MET cc_start: 0.8715 (pmm) cc_final: 0.8464 (pmm) REVERT: i 119 LYS cc_start: 0.8966 (pttp) cc_final: 0.8328 (pttm) REVERT: j 63 ASP cc_start: 0.8383 (OUTLIER) cc_final: 0.8037 (t0) REVERT: j 65 TYR cc_start: 0.9001 (m-80) cc_final: 0.8529 (m-80) REVERT: j 66 GLU cc_start: 0.8222 (pm20) cc_final: 0.7932 (pm20) REVERT: j 75 ASP cc_start: 0.8361 (m-30) cc_final: 0.6729 (p0) REVERT: k 60 PHE cc_start: 0.9703 (t80) cc_final: 0.9396 (t80) REVERT: k 68 ARG cc_start: 0.9196 (ttp-110) cc_final: 0.8751 (mtm110) REVERT: k 76 TYR cc_start: 0.9178 (m-10) cc_final: 0.8958 (m-10) REVERT: k 115 ILE cc_start: 0.9597 (OUTLIER) cc_final: 0.9367 (pt) REVERT: l 43 LYS cc_start: 0.8342 (tppt) cc_final: 0.7936 (tppt) REVERT: l 55 ARG cc_start: 0.8558 (tpp80) cc_final: 0.8080 (tpp80) REVERT: l 69 GLU cc_start: 0.9190 (mt-10) cc_final: 0.8795 (mt-10) REVERT: l 85 ARG cc_start: 0.8643 (ttp80) cc_final: 0.8376 (ttp80) REVERT: m 10 ASP cc_start: 0.8424 (t0) cc_final: 0.7908 (p0) REVERT: m 11 HIS cc_start: 0.8190 (t-90) cc_final: 0.7613 (t70) REVERT: m 12 LYS cc_start: 0.8584 (mmtt) cc_final: 0.8034 (mmmt) REVERT: m 16 ILE cc_start: 0.9263 (mp) cc_final: 0.8961 (mm) REVERT: m 74 MET cc_start: 0.9441 (mtm) cc_final: 0.9115 (mtp) REVERT: m 102 LYS cc_start: 0.9324 (tttt) cc_final: 0.8833 (tttm) REVERT: m 104 ASN cc_start: 0.8551 (OUTLIER) cc_final: 0.8245 (t0) REVERT: n 46 LEU cc_start: 0.9155 (mt) cc_final: 0.8766 (mt) REVERT: n 54 ASP cc_start: 0.9259 (t0) cc_final: 0.9004 (t70) REVERT: n 58 SER cc_start: 0.9602 (m) cc_final: 0.9259 (p) REVERT: o 14 PHE cc_start: 0.8834 (OUTLIER) cc_final: 0.8409 (m-80) REVERT: o 25 GLU cc_start: 0.9104 (mp0) cc_final: 0.8722 (mp0) REVERT: o 70 LYS cc_start: 0.9755 (ttpp) cc_final: 0.9395 (ttmm) REVERT: o 71 ARG cc_start: 0.7886 (mtm-85) cc_final: 0.7534 (mtm-85) REVERT: p 12 LYS cc_start: 0.8897 (OUTLIER) cc_final: 0.8351 (pttt) REVERT: p 26 ASN cc_start: 0.9468 (m-40) cc_final: 0.9114 (m110) REVERT: p 31 ARG cc_start: 0.9176 (tmm-80) cc_final: 0.8812 (tmm-80) REVERT: p 77 GLU cc_start: 0.9121 (mm-30) cc_final: 0.8857 (mm-30) REVERT: q 49 ASN cc_start: 0.9124 (m-40) cc_final: 0.8908 (t0) REVERT: q 52 CYS cc_start: 0.8896 (p) cc_final: 0.8550 (p) REVERT: q 71 SER cc_start: 0.9579 (OUTLIER) cc_final: 0.9128 (t) REVERT: q 79 GLU cc_start: 0.8758 (tm-30) cc_final: 0.8059 (tm-30) REVERT: r 29 LYS cc_start: 0.9529 (tppt) cc_final: 0.9198 (mmtt) REVERT: r 37 LYS cc_start: 0.9663 (mtpt) cc_final: 0.9260 (mtpp) REVERT: s 43 MET cc_start: 0.9038 (mtp) cc_final: 0.8717 (mtt) REVERT: t 7 LYS cc_start: 0.9333 (OUTLIER) cc_final: 0.9051 (ptpp) REVERT: t 11 ILE cc_start: 0.9423 (pt) cc_final: 0.9144 (tp) REVERT: t 14 GLU cc_start: 0.9363 (tp30) cc_final: 0.8768 (tm-30) REVERT: t 23 ARG cc_start: 0.9588 (mmm-85) cc_final: 0.9324 (mmm-85) REVERT: t 42 ASP cc_start: 0.8689 (t0) cc_final: 0.8457 (p0) REVERT: t 53 MET cc_start: 0.9456 (tmm) cc_final: 0.9173 (ppp) REVERT: u 20 ARG cc_start: 0.8128 (ptp90) cc_final: 0.6523 (tpt170) REVERT: u 44 ARG cc_start: 0.8726 (tpp-160) cc_final: 0.8422 (tpp-160) REVERT: u 46 ARG cc_start: 0.8397 (tpp80) cc_final: 0.7513 (tpp80) REVERT: v 161 GLU cc_start: 0.8633 (mt-10) cc_final: 0.8354 (tp30) REVERT: v 199 SER cc_start: 0.9499 (p) cc_final: 0.9223 (t) REVERT: v 205 VAL cc_start: 0.9526 (OUTLIER) cc_final: 0.8872 (p) REVERT: v 206 MET cc_start: 0.9081 (mmm) cc_final: 0.8777 (mmm) REVERT: v 211 ASP cc_start: 0.8548 (p0) cc_final: 0.7987 (p0) REVERT: v 282 GLU cc_start: 0.8396 (pp20) cc_final: 0.8046 (pp20) REVERT: v 294 ARG cc_start: 0.9397 (tpp80) cc_final: 0.9078 (tpp80) REVERT: v 303 ARG cc_start: 0.7725 (OUTLIER) cc_final: 0.7463 (ptp-170) REVERT: v 311 ASN cc_start: 0.8928 (t0) cc_final: 0.8415 (t0) REVERT: v 319 ASP cc_start: 0.8891 (m-30) cc_final: 0.8618 (t70) REVERT: w 124 ARG cc_start: 0.9373 (ttp-110) cc_final: 0.8993 (ptt180) REVERT: w 163 LYS cc_start: 0.8940 (mttt) cc_final: 0.8555 (mmmt) REVERT: w 205 ARG cc_start: 0.8919 (mmm160) cc_final: 0.8678 (mmm160) REVERT: w 232 GLU cc_start: 0.9216 (OUTLIER) cc_final: 0.9006 (mp0) REVERT: w 240 GLU cc_start: 0.7985 (mt-10) cc_final: 0.7516 (mm-30) REVERT: w 314 ARG cc_start: 0.7898 (mmt-90) cc_final: 0.7656 (mmt-90) REVERT: w 339 ASP cc_start: 0.8872 (m-30) cc_final: 0.8588 (m-30) REVERT: w 360 TYR cc_start: 0.6475 (OUTLIER) cc_final: 0.5707 (t80) REVERT: w 379 PHE cc_start: 0.9135 (m-80) cc_final: 0.8921 (m-80) REVERT: w 400 ARG cc_start: 0.6703 (tpp80) cc_final: 0.6180 (tpp80) REVERT: w 438 VAL cc_start: 0.8115 (OUTLIER) cc_final: 0.7813 (p) REVERT: w 452 ARG cc_start: 0.9275 (mmp80) cc_final: 0.9044 (mmp80) REVERT: w 454 LYS cc_start: 0.7463 (mtpt) cc_final: 0.6847 (ttmt) REVERT: w 510 ASN cc_start: 0.9400 (OUTLIER) cc_final: 0.8784 (p0) outliers start: 385 outliers final: 317 residues processed: 2149 average time/residue: 1.3441 time to fit residues: 4978.4587 Evaluate side-chains 2289 residues out of total 5456 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 1941 time to evaluate : 5.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 8 THR Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 83 ASP Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 97 ASP Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 264 LYS Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 103 ASP Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 177 VAL Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain E residue 4 VAL Chi-restraints excluded: chain E residue 17 THR Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 73 ILE Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 95 LYS Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain E residue 169 VAL Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 65 LEU Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 157 THR Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain G residue 165 ASP Chi-restraints excluded: chain H residue 15 LEU Chi-restraints excluded: chain H residue 30 LEU Chi-restraints excluded: chain H residue 127 GLU Chi-restraints excluded: chain H residue 134 VAL Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain K residue 4 GLU Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 14 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 76 VAL Chi-restraints excluded: chain K residue 77 ILE Chi-restraints excluded: chain K residue 84 CYS Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 127 VAL Chi-restraints excluded: chain L residue 128 THR Chi-restraints excluded: chain M residue 22 GLN Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain M residue 65 ILE Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 75 GLU Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain M residue 135 VAL Chi-restraints excluded: chain N residue 2 ARG Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 47 VAL Chi-restraints excluded: chain N residue 52 ILE Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 47 VAL Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 88 LYS Chi-restraints excluded: chain O residue 108 ASP Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 26 GLU Chi-restraints excluded: chain P residue 35 SER Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 28 SER Chi-restraints excluded: chain Q residue 58 GLN Chi-restraints excluded: chain Q residue 100 PHE Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 25 LEU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain R residue 66 HIS Chi-restraints excluded: chain R residue 94 THR Chi-restraints excluded: chain S residue 1 MET Chi-restraints excluded: chain S residue 12 SER Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 37 THR Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 67 ASP Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 72 THR Chi-restraints excluded: chain S residue 76 VAL Chi-restraints excluded: chain S residue 81 SER Chi-restraints excluded: chain T residue 10 VAL Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 29 THR Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 74 ILE Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 71 ILE Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain V residue 63 ILE Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 92 VAL Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 5 GLN Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain Y residue 4 LYS Chi-restraints excluded: chain Y residue 5 GLU Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 15 ASN Chi-restraints excluded: chain Z residue 24 LEU Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 46 MET Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 22 THR Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 26 SER Chi-restraints excluded: chain 0 residue 28 SER Chi-restraints excluded: chain 1 residue 4 ILE Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 16 THR Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 1 residue 49 LYS Chi-restraints excluded: chain 2 residue 4 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 5 residue 24 SER Chi-restraints excluded: chain 5 residue 118 ILE Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 71 THR Chi-restraints excluded: chain b residue 93 HIS Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 101 THR Chi-restraints excluded: chain b residue 166 ASP Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 209 VAL Chi-restraints excluded: chain c residue 2 GLN Chi-restraints excluded: chain c residue 51 VAL Chi-restraints excluded: chain c residue 63 ILE Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 128 MET Chi-restraints excluded: chain c residue 150 VAL Chi-restraints excluded: chain c residue 161 ILE Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain d residue 8 LEU Chi-restraints excluded: chain d residue 44 LYS Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 72 ARG Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 172 VAL Chi-restraints excluded: chain d residue 173 ASP Chi-restraints excluded: chain d residue 201 GLU Chi-restraints excluded: chain e residue 14 LEU Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 20 VAL Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain f residue 18 VAL Chi-restraints excluded: chain f residue 45 ARG Chi-restraints excluded: chain f residue 54 LEU Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 56 LYS Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain f residue 100 SER Chi-restraints excluded: chain g residue 6 ILE Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 17 PHE Chi-restraints excluded: chain g residue 29 LEU Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 49 LEU Chi-restraints excluded: chain g residue 67 ASN Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain h residue 28 SER Chi-restraints excluded: chain h residue 60 LEU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain i residue 26 LYS Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain i residue 115 VAL Chi-restraints excluded: chain j residue 50 THR Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 63 ASP Chi-restraints excluded: chain j residue 67 ILE Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 80 THR Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 28 ASN Chi-restraints excluded: chain k residue 41 LEU Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 86 LYS Chi-restraints excluded: chain k residue 94 SER Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 124 LYS Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 26 CYS Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 15 VAL Chi-restraints excluded: chain m residue 22 TYR Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 45 SER Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain m residue 101 THR Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 104 ASN Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain o residue 14 PHE Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 57 ARG Chi-restraints excluded: chain o residue 67 ASP Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 12 LYS Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 34 GLU Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 74 LEU Chi-restraints excluded: chain p residue 79 ASN Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 48 GLU Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 63 CYS Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 68 LYS Chi-restraints excluded: chain q residue 71 SER Chi-restraints excluded: chain q residue 74 LEU Chi-restraints excluded: chain r residue 21 ASP Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 38 ILE Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 39 ILE Chi-restraints excluded: chain s residue 70 LEU Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 7 LYS Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 58 ASP Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 33 ARG Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 107 ASP Chi-restraints excluded: chain v residue 130 ASP Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 196 ILE Chi-restraints excluded: chain v residue 205 VAL Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 287 GLN Chi-restraints excluded: chain v residue 303 ARG Chi-restraints excluded: chain v residue 321 ARG Chi-restraints excluded: chain v residue 329 LEU Chi-restraints excluded: chain w residue 19 ILE Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 232 GLU Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 272 LEU Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 325 TYR Chi-restraints excluded: chain w residue 340 VAL Chi-restraints excluded: chain w residue 355 HIS Chi-restraints excluded: chain w residue 360 TYR Chi-restraints excluded: chain w residue 369 ASN Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 462 VAL Chi-restraints excluded: chain w residue 510 ASN Chi-restraints excluded: chain w residue 516 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1104 random chunks: chunk 695 optimal weight: 10.0000 chunk 932 optimal weight: 6.9990 chunk 268 optimal weight: 10.0000 chunk 807 optimal weight: 10.0000 chunk 129 optimal weight: 10.0000 chunk 243 optimal weight: 10.0000 chunk 877 optimal weight: 20.0000 chunk 367 optimal weight: 10.0000 chunk 900 optimal weight: 0.0970 chunk 111 optimal weight: 20.0000 chunk 161 optimal weight: 10.0000 overall best weight: 7.4192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 173 GLN ** E 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 195 GLN ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 29 HIS ** O 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 87 GLN ** S 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 44 HIS ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 3 GLN ** 2 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 35 ASN ** b 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 110 ASN v 193 GLN ** v 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 418 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3174 r_free = 0.3174 target = 0.062530 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.2837 r_free = 0.2837 target = 0.049790 restraints weight = 730528.158| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.2874 r_free = 0.2874 target = 0.051297 restraints weight = 219235.268| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 65)----------------| | r_work = 0.2895 r_free = 0.2895 target = 0.052162 restraints weight = 106512.908| |-----------------------------------------------------------------------------| r_work (final): 0.2888 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8711 moved from start: 0.7007 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.074 164156 Z= 0.297 Angle : 0.709 16.241 244631 Z= 0.361 Chirality : 0.039 0.415 31108 Planarity : 0.005 0.085 13809 Dihedral : 23.831 177.273 79795 Min Nonbonded Distance : 1.974 Molprobity Statistics. All-atom Clashscore : 25.61 Ramachandran Plot: Outliers : 0.40 % Allowed : 11.03 % Favored : 88.57 % Rotamer: Outliers : 6.80 % Allowed : 32.96 % Favored : 60.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.27 % 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: 6564 helix: -0.05 (0.11), residues: 2070 sheet: -1.59 (0.15), residues: 1072 loop : -2.05 (0.10), residues: 3422 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.078 0.003 TRP E 60 HIS 0.019 0.001 HIS s 13 PHE 0.050 0.002 PHE u 36 TYR 0.044 0.003 TYR b 212 ARG 0.015 0.001 ARG z 10 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 67624.89 seconds wall clock time: 1168 minutes 12.78 seconds (70092.78 seconds total)