Starting phenix.real_space_refine on Wed Mar 27 22:25:50 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxn_0081/03_2024/6gxn_0081_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxn_0081/03_2024/6gxn_0081.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxn_0081/03_2024/6gxn_0081.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxn_0081/03_2024/6gxn_0081.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxn_0081/03_2024/6gxn_0081_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxn_0081/03_2024/6gxn_0081_updated.pdb" } resolution = 3.9 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 4640 5.49 5 S 178 5.16 5 C 77159 2.51 5 N 28252 2.21 5 O 41631 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 "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 PHE 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 122": "OD1" <-> "OD2" Residue "v GLU 123": "OE1" <-> "OE2" Residue "v PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 133": "NH1" <-> "NH2" Residue "v TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 195": "NH1" <-> "NH2" Residue "v PHE 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 245": "NH1" <-> "NH2" Residue "v TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 122": "NH1" <-> "NH2" Residue "w ARG 282": "NH1" <-> "NH2" Residue "w PHE 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 399": "NH1" <-> "NH2" Residue "z ARG 12": "NH1" <-> "NH2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 151860 Number of models: 1 Model: "" Number of chains: 59 Chain: "A" Number of atoms: 62153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2895, 62153 Classifications: {'RNA': 2895} Modifications used: {'rna2p_pur': 207, 'rna2p_pyr': 89, 'rna3p_pur': 1464, 'rna3p_pyr': 1135} Link IDs: {'rna2p': 296, 'rna3p': 2598} Chain breaks: 1 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': 92, 'rna2p_pyr': 45, 'rna3p_pur': 782, 'rna3p_pyr': 620} Link IDs: {'rna2p': 137, 'rna3p': 1401} 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: 2436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2436 Classifications: {'peptide': 348} Incomplete info: {'truncation_to_alanine': 87} Link IDs: {'PTRANS': 11, 'TRANS': 336} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 320 Unresolved non-hydrogen angles: 404 Unresolved non-hydrogen dihedrals: 255 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 13, 'HIS:plan': 2, 'TYR:plan': 1, 'TRP:plan': 1, 'ASP:plan': 8, 'PHE:plan': 2, 'GLU:plan': 15, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 209 Chain: "w" Number of atoms: 3923 Number of conformers: 1 Conformer: "" Number of residues, atoms: 496, 3923 Classifications: {'peptide': 496} Link IDs: {'PTRANS': 20, 'TRANS': 475} Chain breaks: 1 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': 7, 'rna3p_pur': 33, 'rna3p_pyr': 31} Link IDs: {'rna2p': 13, 'rna3p': 63} 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: 58.44, per 1000 atoms: 0.38 Number of scatterers: 151860 At special positions: 0 Unit cell: (266.311, 275.86, 239.786, 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 4640 15.00 O 41631 8.00 N 28252 7.00 C 77159 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: 60.58 Conformation dependent library (CDL) restraints added in 9.2 seconds 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 12412 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: 200 helices and 73 sheets defined 38.7% alpha, 15.9% beta 1447 base pairs and 2559 stacking pairs defined. Time for finding SS restraints: 78.96 Creating SS restraints... Processing helix chain 'C' and resid 11 through 16 removed outlier: 4.490A pdb=" N VAL C 15 " --> pdb=" O GLY C 11 " (cutoff:3.500A) removed outlier: 6.189A 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: 3.921A pdb=" N LEU C 33 " --> pdb=" O PHE C 29 " (cutoff:3.500A) removed outlier: 5.682A 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: 4.014A pdb=" N ALA C 210 " --> pdb=" O LYS C 206 " (cutoff:3.500A) removed outlier: 3.721A 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: 5.195A 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: 3.605A pdb=" N ILE C 266 " --> pdb=" O THR C 262 " (cutoff:3.500A) removed outlier: 5.456A 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: 4.312A pdb=" N MET C 200 " --> pdb=" O ALA C 197 " (cutoff:3.500A) Processing helix chain 'D' and resid 61 through 72 removed outlier: 3.773A pdb=" N ALA D 71 " --> pdb=" O HIS D 67 " (cutoff:3.500A) Processing helix chain 'D' and resid 98 through 105 removed outlier: 4.155A pdb=" N ALA D 102 " --> pdb=" O VAL D 98 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N ASP D 103 " --> pdb=" O GLU D 99 " (cutoff:3.500A) removed outlier: 4.610A 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: 3.655A pdb=" N ARG E 40 " --> pdb=" O ALA E 36 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N GLN E 41 " --> pdb=" O ALA E 37 " (cutoff:3.500A) Processing helix chain 'E' and resid 97 through 116 removed outlier: 3.536A pdb=" N ARG E 114 " --> pdb=" O SER E 110 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ASP E 116 " --> pdb=" O LEU E 112 " (cutoff:3.500A) Processing helix chain 'E' and resid 130 through 142 removed outlier: 3.670A pdb=" N LEU E 134 " --> pdb=" O LYS E 130 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 162 removed outlier: 3.923A pdb=" N ALA E 160 " --> pdb=" O ASN E 156 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ALA E 161 " --> pdb=" O LEU E 157 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N ARG E 162 " --> pdb=" O PHE E 158 " (cutoff:3.500A) Processing helix chain 'E' and resid 176 through 182 removed outlier: 3.568A 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: 3.762A pdb=" N ASP F 5 " --> pdb=" O ALA F 1 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASP F 9 " --> pdb=" O ASP F 5 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N VAL F 12 " --> pdb=" O LYS F 8 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N THR F 17 " --> pdb=" O LYS F 13 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLU F 18 " --> pdb=" O LYS F 14 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N PHE F 19 " --> pdb=" O LEU F 15 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ASN F 20 " --> pdb=" O MET F 16 " (cutoff:3.500A) Processing helix chain 'F' and resid 41 through 46 removed outlier: 3.502A pdb=" N ASP F 45 " --> pdb=" O GLU F 41 " (cutoff:3.500A) removed outlier: 4.121A 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: 4.089A pdb=" N TRP F 96 " --> pdb=" O GLY F 92 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N THR F 104 " --> pdb=" O GLU F 100 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ILE F 105 " --> pdb=" O ARG F 101 " (cutoff:3.500A) removed outlier: 5.380A 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: 4.342A pdb=" N ALA F 167 " --> pdb=" O GLU F 163 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LEU F 168 " --> pdb=" O GLU F 164 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N PHE F 172 " --> pdb=" O LEU F 168 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ASP F 173 " --> pdb=" O LEU F 169 " (cutoff:3.500A) Processing helix chain 'G' and resid 1 through 6 removed outlier: 4.490A 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: 3.540A pdb=" N ILE G 140 " --> pdb=" O ASP G 136 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ARG G 151 " --> pdb=" O LEU G 147 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG G 152 " --> pdb=" O ARG G 148 " (cutoff:3.500A) Processing helix chain 'H' and resid 22 through 29 Processing helix chain 'H' and resid 40 through 50 removed outlier: 6.063A pdb=" N ILE H 44 " --> pdb=" O THR H 40 " (cutoff:3.500A) removed outlier: 5.049A pdb=" N GLU H 45 " --> pdb=" O LYS H 41 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ALA H 49 " --> pdb=" O GLU H 45 " (cutoff:3.500A) Processing helix chain 'H' and resid 53 through 73 removed outlier: 5.516A pdb=" N LYS H 57 " --> pdb=" O GLU H 53 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N ASN H 73 " --> pdb=" O ALA H 69 " (cutoff:3.500A) Processing helix chain 'H' and resid 95 through 107 removed outlier: 3.890A pdb=" N ILE H 99 " --> pdb=" O GLY H 95 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 116 removed outlier: 4.159A pdb=" N VAL H 115 " --> pdb=" O ALA H 111 " (cutoff:3.500A) removed outlier: 5.704A 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: 4.961A pdb=" N LEU I 27 " --> pdb=" O VAL I 23 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLY I 28 " --> pdb=" O GLY I 24 " (cutoff:3.500A) Processing helix chain 'I' and resid 33 through 49 removed outlier: 4.213A pdb=" N PHE I 37 " --> pdb=" O ASN I 33 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N CYS I 38 " --> pdb=" O ILE I 34 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ALA I 40 " --> pdb=" O GLU I 36 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N PHE I 41 " --> pdb=" O PHE I 37 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ASN I 42 " --> pdb=" O CYS I 38 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N ALA I 43 " --> pdb=" O LYS I 39 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N LYS I 44 " --> pdb=" O ALA I 40 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N THR I 45 " --> pdb=" O PHE I 41 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASP I 46 " --> pdb=" O ASN I 42 " (cutoff:3.500A) removed outlier: 5.035A pdb=" N SER I 47 " --> pdb=" O ALA I 43 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ILE I 48 " --> pdb=" O LYS I 44 " (cutoff:3.500A) Processing helix chain 'I' and resid 74 through 82 removed outlier: 4.831A pdb=" N LYS I 80 " --> pdb=" O ALA I 76 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N LYS I 81 " --> pdb=" O VAL I 77 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA I 82 " --> pdb=" O LEU I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 114 removed outlier: 3.701A pdb=" N LEU I 105 " --> pdb=" O SER I 101 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLU I 107 " --> pdb=" O ALA I 103 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLN I 110 " --> pdb=" O GLN I 106 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N THR I 111 " --> pdb=" O GLU I 107 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LYS I 112 " --> pdb=" O ILE I 108 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ALA I 113 " --> pdb=" O ALA I 109 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N ALA I 114 " --> pdb=" O GLN I 110 " (cutoff:3.500A) Processing helix chain 'I' and resid 120 through 136 removed outlier: 3.523A pdb=" N MET I 124 " --> pdb=" O ASP I 120 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N MET I 135 " --> pdb=" O THR I 131 " (cutoff:3.500A) removed outlier: 4.306A 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 removed outlier: 3.517A pdb=" N ARG J 95 " --> pdb=" O GLU J 91 " (cutoff:3.500A) Processing helix chain 'J' and resid 97 through 110 removed outlier: 4.464A pdb=" N ILE J 101 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 4.180A 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: 4.063A pdb=" N LYS J 121 " --> pdb=" O ALA J 117 " (cutoff:3.500A) removed outlier: 4.527A 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: 4.907A pdb=" N SER K 109 " --> pdb=" O GLU K 106 " (cutoff:3.500A) Processing helix chain 'L' and resid 37 through 42 removed outlier: 3.759A pdb=" N ARG L 41 " --> pdb=" O GLY L 37 " (cutoff:3.500A) removed outlier: 5.750A 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 61 removed outlier: 3.542A pdb=" N LEU L 61 " --> pdb=" O LEU L 57 " (cutoff:3.500A) Processing helix chain 'L' and resid 68 through 75 removed outlier: 3.696A pdb=" N ALA L 72 " --> pdb=" O SER L 68 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ILE L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 5.816A pdb=" N ALA L 75 " --> pdb=" O ALA L 71 " (cutoff:3.500A) Processing helix chain 'L' and resid 78 through 83 removed outlier: 4.181A pdb=" N LEU L 82 " --> pdb=" O ARG L 78 " (cutoff:3.500A) removed outlier: 4.809A 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: 6.483A pdb=" N ALA L 97 " --> pdb=" O ASN L 93 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA L 98 " --> pdb=" O THR L 94 " (cutoff:3.500A) Processing helix chain 'L' and resid 128 through 139 removed outlier: 6.404A pdb=" N ARG L 132 " --> pdb=" O THR L 128 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N ALA L 133 " --> pdb=" O LYS L 129 " (cutoff:3.500A) Processing helix chain 'M' and resid 42 through 58 removed outlier: 3.504A pdb=" N MET M 53 " --> pdb=" O ALA M 49 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ARG M 55 " --> pdb=" O ARG M 51 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ALA M 56 " --> pdb=" O ALA M 52 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N VAL M 57 " --> pdb=" O MET M 53 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N LYS M 58 " --> pdb=" O THR M 54 " (cutoff:3.500A) Processing helix chain 'M' and resid 109 through 125 removed outlier: 3.647A 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: 3.989A pdb=" N ARG N 46 " --> pdb=" O LYS N 42 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL N 47 " --> pdb=" O GLU N 43 " (cutoff:3.500A) removed outlier: 3.916A 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: 3.925A pdb=" N ARG N 63 " --> pdb=" O SER N 59 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG N 64 " --> pdb=" O VAL N 60 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ARG N 69 " --> pdb=" O LEU N 65 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N THR N 70 " --> pdb=" O ALA N 66 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ARG N 71 " --> pdb=" O PHE N 67 " (cutoff:3.500A) Processing helix chain 'N' and resid 72 through 88 removed outlier: 3.594A pdb=" N VAL N 76 " --> pdb=" O ASP N 72 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N PHE N 80 " --> pdb=" O VAL N 76 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N ASN N 81 " --> pdb=" O ALA N 77 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N LEU N 83 " --> pdb=" O LEU N 79 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N GLY N 84 " --> pdb=" O PHE N 80 " (cutoff:3.500A) Proline residue: N 85 - end of helix Processing helix chain 'O' and resid 2 through 22 removed outlier: 4.597A pdb=" N ARG O 13 " --> pdb=" O ARG O 9 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N ALA O 14 " --> pdb=" O ARG O 10 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LEU O 21 " --> pdb=" O LYS O 17 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLY O 22 " --> pdb=" O LEU O 18 " (cutoff:3.500A) Processing helix chain 'O' and resid 55 through 63 removed outlier: 4.922A pdb=" N GLN O 61 " --> pdb=" O ALA O 57 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LEU O 62 " --> pdb=" O ILE O 58 " (cutoff:3.500A) removed outlier: 5.847A pdb=" N LYS O 63 " --> pdb=" O ALA O 59 " (cutoff:3.500A) Processing helix chain 'O' and resid 67 through 86 removed outlier: 3.552A pdb=" N LEU O 83 " --> pdb=" O ALA O 79 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 114 removed outlier: 3.787A pdb=" N GLY O 114 " --> pdb=" O ALA O 110 " (cutoff:3.500A) Processing helix chain 'P' and resid 1 through 12 removed outlier: 3.521A pdb=" N GLU P 10 " --> pdb=" O GLN P 6 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N GLN P 11 " --> pdb=" O LEU P 7 " (cutoff:3.500A) Processing helix chain 'P' and resid 96 through 103 removed outlier: 4.560A pdb=" N ARG P 100 " --> pdb=" O LEU P 96 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N GLU P 101 " --> pdb=" O TYR P 97 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N ARG P 102 " --> pdb=" O TYR P 98 " (cutoff:3.500A) removed outlier: 5.013A 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: 3.969A pdb=" N ALA Q 9 " --> pdb=" O ARG Q 5 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLN Q 19 " --> pdb=" O LYS Q 15 " (cutoff:3.500A) Processing helix chain 'Q' and resid 25 through 30 removed outlier: 4.449A pdb=" N ARG Q 29 " --> pdb=" O GLY Q 25 " (cutoff:3.500A) Processing helix chain 'Q' and resid 38 through 71 removed outlier: 4.304A pdb=" N ARG Q 50 " --> pdb=" O TYR Q 46 " (cutoff:3.500A) removed outlier: 4.556A 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: 3.587A pdb=" N VAL S 17 " --> pdb=" O SER S 13 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU S 23 " --> pdb=" O LEU S 19 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N ILE S 24 " --> pdb=" O VAL S 20 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ARG S 25 " --> pdb=" O ALA S 21 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 39 removed outlier: 3.942A pdb=" N TYR S 38 " --> pdb=" O ASP S 34 " (cutoff:3.500A) Processing helix chain 'S' and resid 41 through 61 removed outlier: 3.888A pdb=" N VAL S 50 " --> pdb=" O LEU S 46 " (cutoff:3.500A) Processing helix chain 'S' and resid 65 through 70 removed outlier: 4.378A 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: 3.972A pdb=" N LYS T 9 " --> pdb=" O GLU T 5 " (cutoff:3.500A) removed outlier: 4.528A 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: 4.092A pdb=" N VAL U 69 " --> pdb=" O GLN U 65 " (cutoff:3.500A) removed outlier: 5.163A 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: 3.817A pdb=" N ALA V 23 " --> pdb=" O ARG V 19 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ASN V 24 " --> pdb=" O LEU V 20 " (cutoff:3.500A) Processing helix chain 'V' and resid 43 through 52 removed outlier: 4.258A pdb=" N VAL V 47 " --> pdb=" O ASP V 43 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N ALA V 52 " --> pdb=" O MET V 48 " (cutoff:3.500A) Processing helix chain 'V' and resid 53 through 59 removed outlier: 4.328A pdb=" N TYR V 57 " --> pdb=" O LYS V 53 " (cutoff:3.500A) Processing helix chain 'X' and resid 51 through 62 removed outlier: 4.794A 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: 4.622A pdb=" N LEU Y 6 " --> pdb=" O LYS Y 2 " (cutoff:3.500A) removed outlier: 5.054A 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: 4.050A pdb=" N LYS Y 44 " --> pdb=" O SER Y 40 " (cutoff:3.500A) removed outlier: 4.992A 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: 3.538A pdb=" N VAL Z 50 " --> pdb=" O MET Z 46 " (cutoff:3.500A) Processing helix chain '0' and resid 8 through 20 removed outlier: 4.887A pdb=" N HIS 0 18 " --> pdb=" O MET 0 14 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N ASP 0 19 " --> pdb=" O ARG 0 15 " (cutoff:3.500A) removed outlier: 4.089A 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: 4.489A pdb=" N THR 2 24 " --> pdb=" O ALA 2 20 " (cutoff:3.500A) removed outlier: 5.053A 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: 3.700A pdb=" N LYS 3 11 " --> pdb=" O ARG 3 7 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ARG 3 12 " --> pdb=" O GLY 3 8 " (cutoff:3.500A) Processing helix chain '3' and resid 31 through 36 removed outlier: 4.839A pdb=" N LYS 3 35 " --> pdb=" O ILE 3 31 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N ALA 3 36 " --> pdb=" O LEU 3 32 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 31 through 36' Processing helix chain '3' and resid 37 through 45 removed outlier: 4.031A 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: 3.536A pdb=" N LEU 3 54 " --> pdb=" O SER 3 50 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N GLY 3 55 " --> pdb=" O LYS 3 51 " (cutoff:3.500A) removed outlier: 5.456A 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: 3.651A pdb=" N ASP 5 7 " --> pdb=" O LEU 5 3 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LYS 5 20 " --> pdb=" O SER 5 16 " (cutoff:3.500A) Processing helix chain '5' and resid 33 through 48 removed outlier: 4.602A pdb=" N ARG 5 42 " --> pdb=" O MET 5 38 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ALA 5 48 " --> pdb=" O ALA 5 44 " (cutoff:3.500A) Processing helix chain '5' and resid 62 through 68 removed outlier: 4.087A pdb=" N GLY 5 66 " --> pdb=" O ARG 5 62 " (cutoff:3.500A) removed outlier: 3.714A 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: 4.445A pdb=" N ALA 5 75 " --> pdb=" O CYS 5 71 " (cutoff:3.500A) removed outlier: 4.986A 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: 3.896A pdb=" N GLU 5 98 " --> pdb=" O ARG 5 94 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N PHE 5 99 " --> pdb=" O LEU 5 95 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ALA 5 100 " --> pdb=" O PHE 5 96 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N ALA 5 104 " --> pdb=" O ALA 5 100 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N LYS 5 105 " --> pdb=" O LYS 5 101 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N PHE 5 106 " --> pdb=" O ALA 5 102 " (cutoff:3.500A) Processing helix chain '5' and resid 109 through 114 removed outlier: 6.562A pdb=" N ALA 5 112 " --> pdb=" O LYS 5 109 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU 5 114 " --> pdb=" O ALA 5 111 " (cutoff:3.500A) Processing helix chain 'b' and resid 42 through 63 removed outlier: 3.728A 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: 4.492A pdb=" N SER b 85 " --> pdb=" O ASP b 81 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N CYS b 86 " --> pdb=" O ALA b 82 " (cutoff:3.500A) Processing helix chain 'b' and resid 102 through 123 removed outlier: 3.945A pdb=" N VAL b 106 " --> pdb=" O ASN b 102 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLN b 108 " --> pdb=" O LYS b 104 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLN b 121 " --> pdb=" O GLU b 117 " (cutoff:3.500A) removed outlier: 3.922A 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: 4.159A pdb=" N ILE b 172 " --> pdb=" O GLU b 168 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ASN b 177 " --> pdb=" O LYS b 173 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LEU b 178 " --> pdb=" O GLU b 174 " (cutoff:3.500A) removed outlier: 5.193A pdb=" N GLY b 179 " --> pdb=" O ALA b 175 " (cutoff:3.500A) Processing helix chain 'b' and resid 205 through 225 removed outlier: 3.788A pdb=" N VAL b 209 " --> pdb=" O ALA b 205 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLY b 223 " --> pdb=" O THR b 219 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ARG b 224 " --> pdb=" O VAL b 220 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N SER b 225 " --> pdb=" O ARG b 221 " (cutoff:3.500A) Processing helix chain 'b' and resid 148 through 153 removed outlier: 3.503A pdb=" N LYS b 151 " --> pdb=" O GLY b 148 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N ASP b 152 " --> pdb=" O GLY b 149 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N MET b 153 " --> pdb=" O ILE b 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 148 through 153' Processing helix chain 'c' and resid 5 through 11 removed outlier: 3.786A pdb=" N ARG c 10 " --> pdb=" O PRO c 6 " (cutoff:3.500A) Processing helix chain 'c' and resid 24 through 47 removed outlier: 5.334A pdb=" N ALA c 29 " --> pdb=" O THR c 25 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N ASP c 30 " --> pdb=" O LYS c 26 " (cutoff:3.500A) Processing helix chain 'c' and resid 71 through 77 removed outlier: 3.733A pdb=" N VAL c 75 " --> pdb=" O ARG c 71 " (cutoff:3.500A) Processing helix chain 'c' and resid 80 through 95 removed outlier: 3.713A pdb=" N GLU c 84 " --> pdb=" O GLY c 80 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N ILE c 93 " --> pdb=" O VAL c 89 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLY c 95 " --> pdb=" O ALA c 91 " (cutoff:3.500A) Processing helix chain 'c' and resid 111 through 126 removed outlier: 3.851A 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: 3.649A pdb=" N LEU d 10 " --> pdb=" O PRO d 6 " (cutoff:3.500A) removed outlier: 4.214A 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: 3.800A pdb=" N ARG d 80 " --> pdb=" O LYS d 76 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU d 81 " --> pdb=" O GLU d 77 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N LYS d 82 " --> pdb=" O ALA d 78 " (cutoff:3.500A) Processing helix chain 'd' and resid 84 through 96 removed outlier: 3.535A pdb=" N LEU d 90 " --> pdb=" O GLY d 86 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ARG d 96 " --> pdb=" O LEU d 92 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 105 removed outlier: 3.503A pdb=" N GLY d 105 " --> pdb=" O VAL d 101 " (cutoff:3.500A) Processing helix chain 'd' and resid 109 through 120 removed outlier: 4.388A pdb=" N LYS d 120 " --> pdb=" O LEU d 116 " (cutoff:3.500A) Processing helix chain 'd' and resid 151 through 165 removed outlier: 6.393A pdb=" N LYS d 155 " --> pdb=" O GLN d 151 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N ALA d 157 " --> pdb=" O ARG d 153 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLU d 159 " --> pdb=" O LYS d 155 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU d 160 " --> pdb=" O ALA d 156 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ALA d 161 " --> pdb=" O ALA d 157 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLN d 163 " --> pdb=" O GLU d 159 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N GLU d 165 " --> pdb=" O ALA d 161 " (cutoff:3.500A) Processing helix chain 'd' and resid 195 through 205 removed outlier: 4.233A pdb=" N ILE d 199 " --> pdb=" O ASN d 195 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LYS d 205 " --> pdb=" O GLU d 201 " (cutoff:3.500A) Processing helix chain 'e' and resid 54 through 70 removed outlier: 4.069A pdb=" N GLU e 64 " --> pdb=" O GLN e 60 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LYS e 65 " --> pdb=" O LYS e 61 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N MET e 70 " --> pdb=" O ALA e 66 " (cutoff:3.500A) Processing helix chain 'e' and resid 108 through 118 removed outlier: 6.211A pdb=" N ALA e 112 " --> pdb=" O GLY e 108 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N VAL e 113 " --> pdb=" O ALA e 109 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N VAL e 116 " --> pdb=" O ALA e 112 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA e 117 " --> pdb=" O VAL e 113 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLY e 118 " --> pdb=" O LEU e 114 " (cutoff:3.500A) Processing helix chain 'e' and resid 131 through 147 removed outlier: 5.432A pdb=" N ASN e 147 " --> pdb=" O LEU e 143 " (cutoff:3.500A) Processing helix chain 'e' and resid 148 through 156 removed outlier: 3.536A pdb=" N ALA e 153 " --> pdb=" O PRO e 149 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ALA e 154 " --> pdb=" O GLU e 150 " (cutoff:3.500A) removed outlier: 4.137A 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: 4.318A pdb=" N GLN f 17 " --> pdb=" O ASP f 13 " (cutoff:3.500A) removed outlier: 3.655A 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: 4.035A pdb=" N ASN f 81 " --> pdb=" O THR f 77 " (cutoff:3.500A) Processing helix chain 'g' and resid 19 through 30 removed outlier: 3.505A pdb=" N ALA g 23 " --> pdb=" O SER g 19 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LEU g 29 " --> pdb=" O PHE g 25 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N MET g 30 " --> pdb=" O VAL g 26 " (cutoff:3.500A) Processing helix chain 'g' and resid 34 through 54 removed outlier: 3.873A pdb=" N ALA g 38 " --> pdb=" O LYS g 34 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG g 52 " --> pdb=" O THR g 48 " (cutoff:3.500A) Processing helix chain 'g' and resid 56 through 69 removed outlier: 3.780A pdb=" N PHE g 61 " --> pdb=" O GLU g 57 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU g 65 " --> pdb=" O PHE g 61 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU g 66 " --> pdb=" O GLU g 62 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ASN g 67 " --> pdb=" O VAL g 63 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N VAL g 68 " --> pdb=" O ALA g 64 " (cutoff:3.500A) Processing helix chain 'g' and resid 91 through 111 removed outlier: 3.701A pdb=" N ALA g 97 " --> pdb=" O VAL g 93 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N LYS g 109 " --> pdb=" O GLU g 105 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N ARG g 110 " --> pdb=" O ALA g 106 " (cutoff:3.500A) removed outlier: 6.105A 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: 3.818A pdb=" N LYS g 135 " --> pdb=" O GLY g 131 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N GLU g 145 " --> pdb=" O HIS g 141 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N ALA g 146 " --> pdb=" O ARG g 142 " (cutoff:3.500A) removed outlier: 4.042A 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: 3.804A pdb=" N GLN h 117 " --> pdb=" O ARG h 113 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLY h 119 " --> pdb=" O ALA h 115 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 38 removed outlier: 3.754A 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: 5.563A pdb=" N LEU i 53 " --> pdb=" O GLN i 49 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N VAL i 54 " --> pdb=" O PRO i 50 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ASP i 55 " --> pdb=" O LEU i 51 " (cutoff:3.500A) Processing helix chain 'i' and resid 70 through 87 removed outlier: 5.830A pdb=" N MET i 87 " --> pdb=" O THR i 83 " (cutoff:3.500A) Processing helix chain 'i' and resid 92 through 101 removed outlier: 4.818A pdb=" N GLU i 96 " --> pdb=" O SER i 92 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS i 99 " --> pdb=" O SER i 95 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ALA i 100 " --> pdb=" O GLU i 96 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N GLY i 101 " --> pdb=" O LEU i 97 " (cutoff:3.500A) Processing helix chain 'j' and resid 14 through 31 removed outlier: 5.264A pdb=" N GLN j 20 " --> pdb=" O ARG j 16 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ALA j 29 " --> pdb=" O ILE j 25 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ARG j 31 " --> pdb=" O GLU j 27 " (cutoff:3.500A) Processing helix chain 'j' and resid 80 through 90 removed outlier: 3.803A pdb=" N ASP j 85 " --> pdb=" O GLU j 81 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ALA j 86 " --> pdb=" O LYS j 82 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N MET j 88 " --> pdb=" O VAL j 84 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N ARG j 89 " --> pdb=" O ASP j 85 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N LEU j 90 " --> pdb=" O ALA j 86 " (cutoff:3.500A) Processing helix chain 'k' and resid 45 through 50 removed outlier: 3.908A pdb=" N GLY k 50 " --> pdb=" O ALA k 46 " (cutoff:3.500A) Processing helix chain 'k' and resid 53 through 58 removed outlier: 4.467A pdb=" N SER k 57 " --> pdb=" O GLY k 53 " (cutoff:3.500A) removed outlier: 4.833A 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: 3.543A pdb=" N ASP k 71 " --> pdb=" O GLU k 67 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N ALA k 72 " --> pdb=" O ARG k 68 " (cutoff:3.500A) Processing helix chain 'k' and resid 91 through 103 removed outlier: 5.656A pdb=" N THR k 95 " --> pdb=" O GLY k 91 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N ILE k 96 " --> pdb=" O ARG k 92 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N ARG k 97 " --> pdb=" O GLU k 93 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA k 98 " --> pdb=" O SER k 94 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA k 102 " --> pdb=" O ALA k 98 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N GLY k 103 " --> pdb=" O LEU k 99 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 10 removed outlier: 3.627A 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: 4.909A pdb=" N TYR l 116 " --> pdb=" O ALA l 112 " (cutoff:3.500A) removed outlier: 4.034A 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: 3.638A pdb=" N SER m 20 " --> pdb=" O ILE m 16 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N ILE m 21 " --> pdb=" O ALA m 17 " (cutoff:3.500A) Processing helix chain 'm' and resid 25 through 37 removed outlier: 3.970A pdb=" N SER m 29 " --> pdb=" O GLY m 25 " (cutoff:3.500A) Processing helix chain 'm' and resid 43 through 48 removed outlier: 5.122A pdb=" N SER m 48 " --> pdb=" O ILE m 44 " (cutoff:3.500A) Processing helix chain 'm' and resid 49 through 63 removed outlier: 4.514A pdb=" N THR m 54 " --> pdb=" O GLY m 50 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA m 60 " --> pdb=" O ARG m 56 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N LYS m 61 " --> pdb=" O ASP m 57 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N PHE m 62 " --> pdb=" O GLU m 58 " (cutoff:3.500A) removed outlier: 5.410A 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: 3.676A 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: 3.758A pdb=" N TRP n 42 " --> pdb=" O ASP n 38 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N GLN n 49 " --> pdb=" O VAL n 45 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N THR n 50 " --> pdb=" O LEU n 46 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LEU n 51 " --> pdb=" O LYS n 47 " (cutoff:3.500A) Processing helix chain 'n' and resid 56 through 61 removed outlier: 4.111A pdb=" N GLN n 60 " --> pdb=" O SER n 56 " (cutoff:3.500A) removed outlier: 6.053A 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: 4.527A pdb=" N GLY o 40 " --> pdb=" O ASN o 36 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N HIS o 41 " --> pdb=" O HIS o 37 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N GLU o 44 " --> pdb=" O GLY o 40 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N HIS o 45 " --> pdb=" O HIS o 41 " (cutoff:3.500A) removed outlier: 5.755A 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: 3.744A pdb=" N ILE p 57 " --> pdb=" O ASP p 53 " (cutoff:3.500A) Processing helix chain 'p' and resid 68 through 79 removed outlier: 3.798A pdb=" N ASN p 79 " --> pdb=" O ILE p 75 " (cutoff:3.500A) Processing helix chain 'r' and resid 11 through 16 removed outlier: 5.004A pdb=" N GLU r 15 " --> pdb=" O ARG r 11 " (cutoff:3.500A) removed outlier: 3.613A 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: 4.161A pdb=" N ASN r 30 " --> pdb=" O ALA r 26 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N TYR r 31 " --> pdb=" O THR r 27 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ILE r 32 " --> pdb=" O LEU r 28 " (cutoff:3.500A) removed outlier: 5.590A pdb=" N THR r 33 " --> pdb=" O LYS r 29 " (cutoff:3.500A) Processing helix chain 'r' and resid 40 through 45 removed outlier: 4.091A pdb=" N THR r 44 " --> pdb=" O PRO r 40 " (cutoff:3.500A) removed outlier: 4.035A 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: 3.736A 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: 4.599A pdb=" N PHE s 73 " --> pdb=" O LYS s 69 " (cutoff:3.500A) removed outlier: 3.890A 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: 3.818A pdb=" N ILE t 11 " --> pdb=" O LYS t 7 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LYS t 18 " --> pdb=" O GLU t 14 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N HIS t 19 " --> pdb=" O LYS t 15 " (cutoff:3.500A) removed outlier: 4.468A 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: 4.091A pdb=" N GLY t 64 " --> pdb=" O GLN t 60 " (cutoff:3.500A) Processing helix chain 't' and resid 67 through 86 removed outlier: 6.378A pdb=" N ALA t 71 " --> pdb=" O HIS t 67 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ALA t 72 " --> pdb=" O LYS t 68 " (cutoff:3.500A) Processing helix chain 'u' and resid 16 through 23 removed outlier: 4.219A pdb=" N ARG u 20 " --> pdb=" O ARG u 16 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N SER u 21 " --> pdb=" O ARG u 17 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N CYS u 22 " --> pdb=" O PHE u 18 " (cutoff:3.500A) Processing helix chain 'u' and resid 26 through 34 removed outlier: 5.426A pdb=" N GLU u 30 " --> pdb=" O GLY u 26 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N VAL u 31 " --> pdb=" O VAL u 27 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG u 32 " --> pdb=" O LEU u 28 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N ARG u 33 " --> pdb=" O ALA u 29 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N ARG u 34 " --> pdb=" O GLU u 30 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 26 through 34' Processing helix chain 'u' and resid 38 through 61 removed outlier: 3.646A pdb=" N THR u 42 " --> pdb=" O GLU u 38 " (cutoff:3.500A) Processing helix chain 'v' and resid 4 through 26 removed outlier: 3.798A pdb=" N ALA v 11 " --> pdb=" O ALA v 7 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY v 24 " --> pdb=" O GLN v 20 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N ALA v 26 " --> pdb=" O LEU v 22 " (cutoff:3.500A) Processing helix chain 'v' and resid 31 through 68 removed outlier: 4.368A pdb=" N SER v 46 " --> pdb=" O TYR v 42 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N ASP v 47 " --> pdb=" O ALA v 43 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N THR v 53 " --> pdb=" O SER v 49 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA v 65 " --> pdb=" O ASP v 61 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N MET v 67 " --> pdb=" O GLU v 63 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N MET v 68 " --> pdb=" O THR v 64 " (cutoff:3.500A) Processing helix chain 'v' and resid 71 through 101 removed outlier: 3.615A pdb=" N ARG v 75 " --> pdb=" O ASP v 71 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU v 101 " --> pdb=" O GLN v 97 " (cutoff:3.500A) Processing helix chain 'v' and resid 104 through 109 removed outlier: 4.166A pdb=" N GLU v 108 " --> pdb=" O ASP v 104 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N ARG v 109 " --> pdb=" O PRO v 105 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 104 through 109' Processing helix chain 'v' and resid 120 through 143 removed outlier: 3.852A pdb=" N ARG v 142 " --> pdb=" O TYR v 138 " (cutoff:3.500A) Processing helix chain 'v' and resid 170 through 176 removed outlier: 3.900A pdb=" N ARG v 174 " --> pdb=" O GLY v 170 " (cutoff:3.500A) Processing helix chain 'v' and resid 218 through 223 removed outlier: 5.743A pdb=" N ARG v 223 " --> pdb=" O PRO v 219 " (cutoff:3.500A) Processing helix chain 'v' and resid 234 through 240 removed outlier: 4.182A pdb=" N ASN v 238 " --> pdb=" O GLY v 234 " (cutoff:3.500A) Processing helix chain 'v' and resid 262 through 298 removed outlier: 3.555A pdb=" N ASN v 266 " --> pdb=" O SER v 262 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU v 274 " --> pdb=" O ALA v 270 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N THR v 293 " --> pdb=" O ALA v 289 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASN v 296 " --> pdb=" O SER v 292 " (cutoff:3.500A) Processing helix chain 'v' and resid 328 through 335 removed outlier: 6.340A pdb=" N VAL v 332 " --> pdb=" O ARG v 328 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N MET v 333 " --> pdb=" O LEU v 329 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU v 334 " --> pdb=" O ASP v 330 " (cutoff:3.500A) removed outlier: 5.383A 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: 3.840A pdb=" N ALA v 350 " --> pdb=" O GLN v 346 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N ASP v 351 " --> pdb=" O GLU v 347 " (cutoff:3.500A) Processing helix chain 'w' and resid 4 through 14 removed outlier: 3.744A pdb=" N LYS w 12 " --> pdb=" O GLN w 8 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ARG w 13 " --> pdb=" O GLU w 9 " (cutoff:3.500A) removed outlier: 5.489A pdb=" N ARG w 14 " --> pdb=" O VAL w 10 " (cutoff:3.500A) Processing helix chain 'w' and resid 25 through 38 removed outlier: 3.705A pdb=" N LEU w 35 " --> pdb=" O GLU w 31 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLY w 37 " --> pdb=" O VAL w 33 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N GLN w 38 " --> pdb=" O LEU w 34 " (cutoff:3.500A) Processing helix chain 'w' and resid 96 through 107 removed outlier: 3.915A pdb=" N TYR w 100 " --> pdb=" O SER w 96 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N ARG w 101 " --> pdb=" O GLU w 97 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N THR w 104 " --> pdb=" O TYR w 100 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ALA w 105 " --> pdb=" O ARG w 101 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL w 106 " --> pdb=" O THR w 102 " (cutoff:3.500A) removed outlier: 5.290A pdb=" N ASP w 107 " --> pdb=" O LEU w 103 " (cutoff:3.500A) Processing helix chain 'w' and resid 120 through 134 removed outlier: 4.181A pdb=" N LEU w 132 " --> pdb=" O GLU w 128 " (cutoff:3.500A) removed outlier: 4.357A 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: 4.295A pdb=" N PHE w 246 " --> pdb=" O ASP w 242 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N LEU w 247 " --> pdb=" O LYS w 243 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ALA w 248 " --> pdb=" O GLU w 244 " (cutoff:3.500A) Processing helix chain 'w' and resid 262 through 275 removed outlier: 5.408A pdb=" N ASP w 266 " --> pdb=" O ASN w 262 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N HIS w 267 " --> pdb=" O PHE w 263 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N MET w 268 " --> pdb=" O GLY w 264 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N LEU w 269 " --> pdb=" O VAL w 265 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N ASP w 270 " --> pdb=" O ASP w 266 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLY w 271 " --> pdb=" O HIS w 267 " (cutoff:3.500A) Processing helix chain 'w' and resid 409 through 422 removed outlier: 3.563A pdb=" N LEU w 416 " --> pdb=" O LEU w 412 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N VAL w 417 " --> pdb=" O LEU w 413 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU w 421 " --> pdb=" O VAL w 417 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N GLU w 422 " --> pdb=" O GLN w 418 " (cutoff:3.500A) Processing helix chain 'w' and resid 445 through 454 removed outlier: 4.377A pdb=" N LEU w 453 " --> pdb=" O VAL w 449 " (cutoff:3.500A) removed outlier: 5.123A pdb=" N LYS w 454 " --> pdb=" O VAL w 450 " (cutoff:3.500A) Processing helix chain 'w' and resid 479 through 490 removed outlier: 6.601A pdb=" N GLU w 483 " --> pdb=" O ALA w 479 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N GLU w 484 " --> pdb=" O LYS w 480 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N PHE w 485 " --> pdb=" O LYS w 481 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ASN w 489 " --> pdb=" O PHE w 485 " (cutoff:3.500A) Processing helix chain 'w' and resid 507 through 518 removed outlier: 3.651A pdb=" N LEU w 511 " --> pdb=" O SER w 507 " (cutoff:3.500A) removed outlier: 3.697A 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: 6.857A pdb=" N LEU C 92 " --> pdb=" O GLU C 78 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ILE C 73 " --> pdb=" O SER C 117 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N SER C 117 " --> pdb=" O ILE C 73 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N ASP C 113 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 4.863A 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: 6.664A pdb=" N THR C 172 " --> pdb=" O VAL C 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU C 175 " --> pdb=" O GLU C 179 " (cutoff:3.500A) removed outlier: 4.562A 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: 5.578A pdb=" N ASN C 89 " --> pdb=" O ALA C 105 " (cutoff:3.500A) removed outlier: 4.746A 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: 4.368A 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: 4.593A pdb=" N VAL D 20 " --> pdb=" O THR D 16 " (cutoff:3.500A) removed outlier: 3.768A 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: 6.657A pdb=" N GLN D 36 " --> pdb=" O ILE D 48 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N ILE D 48 " --> pdb=" O GLN D 36 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N LYS D 38 " --> pdb=" O ARG D 46 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N ARG D 46 " --> pdb=" O LYS D 38 " (cutoff:3.500A) removed outlier: 5.691A pdb=" N LEU D 40 " --> pdb=" O GLY D 44 " (cutoff:3.500A) removed outlier: 6.490A 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: 5.697A pdb=" N ARG E 117 " --> pdb=" O ASP E 184 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL E 187 " --> pdb=" O LEU E 147 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE E 149 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ASP E 168 " --> pdb=" O VAL E 146 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG E 170 " --> pdb=" O ILE E 148 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'F' and resid 64 through 68 removed outlier: 3.600A pdb=" N LEU F 90 " --> pdb=" O ILE F 33 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE F 33 " --> pdb=" O LEU F 90 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS F 32 " --> pdb=" O THR F 156 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ASN F 36 " --> pdb=" O ASP F 152 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASP F 152 " --> pdb=" O ASN F 36 " (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: 3.728A 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: 5.606A pdb=" N THR G 128 " --> pdb=" O LEU G 88 " (cutoff:3.500A) removed outlier: 8.192A pdb=" N LYS G 85 " --> pdb=" O ALA G 164 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'H' and resid 2 through 5 removed outlier: 5.245A pdb=" N GLN H 2 " --> pdb=" O ALA H 39 " (cutoff:3.500A) removed outlier: 3.774A 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: 7.091A 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: 3.804A pdb=" N LEU J 57 " --> pdb=" O VAL J 18 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'K' and resid 6 through 9 removed outlier: 3.607A pdb=" N THR K 6 " --> pdb=" O CYS K 21 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'L' and resid 88 through 91 Processing sheet with id= 18, first strand: chain 'M' and resid 62 through 65 removed outlier: 3.913A pdb=" N TYR M 103 " --> pdb=" O LEU M 33 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N MET M 105 " --> pdb=" O PHE M 31 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE M 31 " --> pdb=" O MET M 105 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N LEU M 33 " --> pdb=" O LEU M 102 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'M' and resid 71 through 74 removed outlier: 3.989A pdb=" N LYS M 71 " --> pdb=" O VAL M 93 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'M' and resid 30 through 36 removed outlier: 6.885A pdb=" N SER M 30 " --> pdb=" O LYS M 133 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL M 131 " --> pdb=" O GLY M 32 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LYS M 34 " --> pdb=" O THR M 129 " (cutoff:3.500A) removed outlier: 6.337A 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: 4.579A 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: 3.511A pdb=" N VAL O 49 " --> pdb=" O VAL O 39 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ARG O 25 " --> pdb=" O ILE O 40 " (cutoff:3.500A) removed outlier: 4.013A 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: 6.446A 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: 7.970A pdb=" N SER P 56 " --> pdb=" O THR P 75 " (cutoff:3.500A) removed outlier: 3.635A 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: 3.898A 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: 4.194A pdb=" N LYS R 24 " --> pdb=" O TRP R 92 " (cutoff:3.500A) removed outlier: 8.378A pdb=" N TRP R 92 " --> pdb=" O LYS R 24 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N ASP R 95 " --> pdb=" O VAL R 64 " (cutoff:3.500A) removed outlier: 6.530A 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: 5.132A 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: 3.598A pdb=" N ALA T 13 " --> pdb=" O LYS T 33 " (cutoff:3.500A) removed outlier: 5.397A pdb=" N VAL T 31 " --> pdb=" O HIS T 15 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N LYS T 81 " --> pdb=" O VAL T 34 " (cutoff:3.500A) removed outlier: 3.573A 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: 5.723A 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: 3.669A pdb=" N ARG V 9 " --> pdb=" O ALA V 39 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N ALA V 39 " --> pdb=" O ARG V 9 " (cutoff:3.500A) removed outlier: 3.896A 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: 6.792A 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: 7.100A pdb=" N ASN W 46 " --> pdb=" O LYS W 58 " (cutoff:3.500A) removed outlier: 4.438A 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: 4.106A pdb=" N THR X 24 " --> pdb=" O ASN X 16 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N SER X 18 " --> pdb=" O ASN X 22 " (cutoff:3.500A) removed outlier: 4.662A 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 32 through 39 removed outlier: 4.346A 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: 3.905A pdb=" N LYS Z 5 " --> pdb=" O GLU Z 57 " (cutoff:3.500A) removed outlier: 7.750A 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: 6.436A pdb=" N LEU 1 33 " --> pdb=" O GLU 1 50 " (cutoff:3.500A) removed outlier: 3.676A 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 removed outlier: 6.297A pdb=" N ILE 4 23 " --> pdb=" O GLN 4 37 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLN 4 37 " --> pdb=" O ILE 4 23 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N VAL 4 25 " --> pdb=" O GLN 4 35 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N CYS 4 27 " --> pdb=" O HIS 4 33 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N HIS 4 33 " --> pdb=" O CYS 4 27 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'b' and resid 29 through 33 removed outlier: 7.523A pdb=" N PHE b 29 " --> pdb=" O ASN b 41 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ASN b 41 " --> pdb=" O PHE b 29 " (cutoff:3.500A) removed outlier: 4.443A 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: 3.708A pdb=" N LEU b 160 " --> pdb=" O PRO b 181 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N PHE b 183 " --> pdb=" O LEU b 160 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N VAL b 162 " --> pdb=" O PHE b 183 " (cutoff:3.500A) removed outlier: 5.757A 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: 3.861A pdb=" N GLY c 147 " --> pdb=" O PHE c 202 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLY c 193 " --> pdb=" O THR c 190 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N VAL c 199 " --> pdb=" O ASN c 184 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ASN c 184 " --> pdb=" O VAL c 199 " (cutoff:3.500A) removed outlier: 6.739A 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: 3.989A pdb=" N ASP d 140 " --> pdb=" O PHE d 181 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N GLU d 178 " --> pdb=" O ASP d 173 " (cutoff:3.500A) removed outlier: 7.370A 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: 3.920A pdb=" N ALA e 16 " --> pdb=" O LEU e 35 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N ILE e 29 " --> pdb=" O LYS e 22 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N GLY e 50 " --> pdb=" O ALA e 34 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'e' and resid 93 through 97 Processing sheet with id= 50, first strand: chain 'f' and resid 43 through 46 removed outlier: 6.045A pdb=" N ILE f 6 " --> pdb=" O MET f 62 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N HIS f 3 " --> pdb=" O THR f 92 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLU f 5 " --> pdb=" O MET f 90 " (cutoff:3.500A) removed outlier: 4.989A 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: 6.787A pdb=" N ALA h 22 " --> pdb=" O LEU h 62 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N GLU h 51 " --> pdb=" O GLU h 57 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU h 59 " --> pdb=" O LYS h 49 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LYS h 49 " --> pdb=" O GLU h 59 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'h' and resid 73 through 76 removed outlier: 3.635A 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: 4.626A pdb=" N GLY i 9 " --> pdb=" O ALA i 16 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N LYS i 26 " --> pdb=" O LEU i 60 " (cutoff:3.500A) removed outlier: 3.649A 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: 5.169A pdb=" N LEU j 71 " --> pdb=" O PRO j 43 " (cutoff:3.500A) removed outlier: 6.637A 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: 4.562A pdb=" N ARG l 35 " --> pdb=" O ARG l 53 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N LYS l 50 " --> pdb=" O ILE l 66 " (cutoff:3.500A) removed outlier: 4.560A 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: 4.941A pdb=" N LEU l 80 " --> pdb=" O VAL l 97 " (cutoff:3.500A) removed outlier: 5.126A 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: 5.825A 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: 3.890A pdb=" N GLY q 9 " --> pdb=" O VAL q 58 " (cutoff:3.500A) removed outlier: 6.990A 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: 5.771A pdb=" N LYS q 18 " --> pdb=" O ASP q 47 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP q 47 " --> pdb=" O LYS q 18 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VAL q 28 " --> pdb=" O ILE q 37 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 's' and resid 29 through 33 removed outlier: 4.231A pdb=" N LEU s 30 " --> pdb=" O THR s 47 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N HIS s 51 " --> pdb=" O THR s 32 " (cutoff:3.500A) removed outlier: 3.604A 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: 3.795A pdb=" N ARG v 145 " --> pdb=" O CYS v 167 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N CYS v 167 " --> pdb=" O ARG v 145 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N ILE v 163 " --> pdb=" O MET v 149 " (cutoff:3.500A) removed outlier: 8.098A pdb=" N LYS v 160 " --> pdb=" O ALA v 117 " (cutoff:3.500A) removed outlier: 7.740A pdb=" N ASN v 110 " --> pdb=" O GLU v 208 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLU v 208 " --> pdb=" O ASN v 110 " (cutoff:3.500A) removed outlier: 5.996A pdb=" N ALA v 200 " --> pdb=" O GLY v 118 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'v' and resid 224 through 227 removed outlier: 3.538A pdb=" N ALA v 243 " --> pdb=" O PHE v 227 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ILE v 253 " --> pdb=" O HIS v 248 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'v' and resid 308 through 311 Processing sheet with id= 66, first strand: chain 'v' and resid 150 through 153 removed outlier: 3.504A pdb=" N GLU v 161 " --> pdb=" O SER v 152 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'w' and resid 16 through 20 removed outlier: 5.090A pdb=" N ALA w 17 " --> pdb=" O CYS w 108 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N LEU w 110 " --> pdb=" O ALA w 17 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'w' and resid 72 through 76 removed outlier: 4.260A pdb=" N SER w 73 " --> pdb=" O ASP w 88 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N MET w 75 " --> pdb=" O LEU w 86 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'w' and resid 180 through 185 removed outlier: 6.408A pdb=" N LYS w 180 " --> pdb=" O TYR w 193 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N GLU w 189 " --> pdb=" O HIS w 184 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'w' and resid 281 through 284 removed outlier: 3.697A pdb=" N ARG w 282 " --> pdb=" O VAL w 289 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ARG w 287 " --> pdb=" O THR w 284 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'w' and resid 315 through 318 removed outlier: 5.258A pdb=" N ALA w 316 " --> pdb=" O GLY w 366 " (cutoff:3.500A) removed outlier: 5.872A pdb=" N MET w 318 " --> pdb=" O ILE w 364 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N ILE w 364 " --> pdb=" O MET w 318 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'w' and resid 328 through 334 removed outlier: 4.595A pdb=" N MET w 329 " --> pdb=" O ILE w 342 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ILE w 342 " --> pdb=" O MET w 329 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'w' and resid 425 through 429 removed outlier: 3.585A pdb=" N GLN w 426 " --> pdb=" O GLY w 439 " (cutoff:3.500A) 1910 hydrogen bonds defined for protein. 5670 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3665 hydrogen bonds 5804 hydrogen bond angles 0 basepair planarities 1447 basepair parallelities 2559 stacking parallelities Total time for adding SS restraints: 224.62 Time building geometry restraints manager: 65.95 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 25737 1.33 - 1.46: 67343 1.46 - 1.58: 61859 1.58 - 1.70: 9272 1.70 - 1.82: 319 Bond restraints: 164530 Sorted by residual: 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 7.02e+01 bond pdb=" C3B GCP w 601 " pdb=" PG GCP w 601 " ideal model delta sigma weight residual 1.871 1.709 0.162 2.00e-02 2.50e+03 6.59e+01 bond pdb=" C ILE 5 118 " pdb=" N PRO 5 119 " ideal model delta sigma weight residual 1.333 1.386 -0.053 7.80e-03 1.64e+04 4.55e+01 bond pdb=" C VAL f 18 " pdb=" N PRO f 19 " ideal model delta sigma weight residual 1.335 1.397 -0.063 1.28e-02 6.10e+03 2.40e+01 bond pdb=" O5' GCP w 601 " pdb=" PA GCP w 601 " ideal model delta sigma weight residual 1.654 1.572 0.082 2.00e-02 2.50e+03 1.68e+01 ... (remaining 164525 not shown) Histogram of bond angle deviations from ideal: 98.26 - 105.90: 25816 105.90 - 113.53: 99822 113.53 - 121.17: 75542 121.17 - 128.81: 40019 128.81 - 136.44: 3969 Bond angle restraints: 245168 Sorted by residual: angle pdb=" N ARG w 399 " pdb=" CA ARG w 399 " pdb=" C ARG w 399 " ideal model delta sigma weight residual 111.28 133.99 -22.71 1.09e+00 8.42e-01 4.34e+02 angle pdb=" O2' A x 74 " pdb=" C2' A x 74 " pdb=" C1' A x 74 " ideal model delta sigma weight residual 111.80 127.42 -15.62 1.50e+00 4.44e-01 1.08e+02 angle pdb=" N THR w 470 " pdb=" CA THR w 470 " pdb=" C THR w 470 " ideal model delta sigma weight residual 108.76 122.34 -13.58 1.58e+00 4.01e-01 7.39e+01 angle pdb=" N LYS v 265 " pdb=" CA LYS v 265 " pdb=" C LYS v 265 " ideal model delta sigma weight residual 111.36 102.44 8.92 1.09e+00 8.42e-01 6.70e+01 angle pdb=" N ALA g 64 " pdb=" CA ALA g 64 " pdb=" C ALA g 64 " ideal model delta sigma weight residual 114.75 105.03 9.72 1.26e+00 6.30e-01 5.95e+01 ... (remaining 245163 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.95: 93500 35.95 - 71.90: 10422 71.90 - 107.85: 1217 107.85 - 143.80: 32 143.80 - 179.75: 38 Dihedral angle restraints: 105209 sinusoidal: 85978 harmonic: 19231 Sorted by residual: 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 -118.21 -61.79 0 5.00e+00 4.00e-02 1.53e+02 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 -120.77 -59.23 0 5.00e+00 4.00e-02 1.40e+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 -122.34 -57.66 0 5.00e+00 4.00e-02 1.33e+02 ... (remaining 105206 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.147: 30973 0.147 - 0.295: 210 0.295 - 0.442: 23 0.442 - 0.590: 2 0.590 - 0.737: 1 Chirality restraints: 31209 Sorted by residual: chirality pdb=" CA ARG w 399 " pdb=" N ARG w 399 " pdb=" C ARG w 399 " pdb=" CB ARG w 399 " both_signs ideal model delta sigma weight residual False 2.51 1.77 0.74 2.00e-01 2.50e+01 1.36e+01 chirality pdb=" C2' A x 74 " pdb=" C3' A x 74 " pdb=" O2' A x 74 " pdb=" C1' A x 74 " both_signs ideal model delta sigma weight residual False -2.52 -1.96 -0.56 2.00e-01 2.50e+01 7.77e+00 chirality pdb=" CA VAL c 96 " pdb=" N VAL c 96 " pdb=" C VAL c 96 " pdb=" CB VAL c 96 " both_signs ideal model delta sigma weight residual False 2.44 1.97 0.47 2.00e-01 2.50e+01 5.54e+00 ... (remaining 31206 not shown) Planarity restraints: 13879 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA HIS v 320 " -0.030 2.00e-02 2.50e+03 6.02e-02 3.62e+01 pdb=" C HIS v 320 " 0.104 2.00e-02 2.50e+03 pdb=" O HIS v 320 " -0.039 2.00e-02 2.50e+03 pdb=" N ARG v 321 " -0.035 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR q 69 " 0.027 2.00e-02 2.50e+03 5.29e-02 2.79e+01 pdb=" C THR q 69 " -0.091 2.00e-02 2.50e+03 pdb=" O THR q 69 " 0.034 2.00e-02 2.50e+03 pdb=" N LYS q 70 " 0.031 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU w 501 " 0.024 2.00e-02 2.50e+03 4.77e-02 2.28e+01 pdb=" C LEU w 501 " -0.083 2.00e-02 2.50e+03 pdb=" O LEU w 501 " 0.031 2.00e-02 2.50e+03 pdb=" N ALA w 502 " 0.028 2.00e-02 2.50e+03 ... (remaining 13876 not shown) Histogram of nonbonded interaction distances: 1.10 - 1.86: 13 1.86 - 2.62: 3093 2.62 - 3.38: 174521 3.38 - 4.14: 480467 4.14 - 4.90: 678015 Nonbonded interactions: 1336109 Sorted by model distance: nonbonded pdb=" OE1 GLU v 260 " pdb=" CD LYS v 265 " model vdw 1.098 3.440 nonbonded pdb=" N1 A 7 29 " pdb=" OE2 GLU v 123 " model vdw 1.170 3.120 nonbonded pdb=" OE2 GLU v 260 " pdb=" NZ LYS v 265 " model vdw 1.348 2.520 nonbonded pdb=" OE1 GLN v 193 " pdb=" NH1 ARG v 195 " model vdw 1.453 2.520 nonbonded pdb=" OP1 A A1913 " pdb=" O2' G a1494 " model vdw 1.547 2.440 ... (remaining 1336104 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: 0.010 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.120 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.160 Extract box with map and model: 15.890 Check model and map are aligned: 1.680 Set scattering table: 1.090 Process input model: 532.020 Find NCS groups from input model: 2.730 Set up NCS constraints: 0.330 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: 0.020 Load rotamer database and sin/cos tables:2.760 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 558.810 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8191 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 : 0.003 0.168 164530 Z= 0.198 Angle : 0.800 22.706 245168 Z= 0.424 Chirality : 0.039 0.737 31209 Planarity : 0.006 0.116 13879 Dihedral : 22.408 179.748 92797 Min Nonbonded Distance : 1.098 Molprobity Statistics. All-atom Clashscore : 6.08 Ramachandran Plot: Outliers : 0.51 % Allowed : 8.05 % Favored : 91.44 % Rotamer: Outliers : 0.17 % Allowed : 2.53 % Favored : 97.30 % Cbeta Deviations : 0.06 % 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: 6633 helix: -2.77 (0.08), residues: 2058 sheet: -2.20 (0.14), residues: 1068 loop : -2.82 (0.08), residues: 3507 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP C 212 HIS 0.010 0.001 HIS z 15 PHE 0.041 0.002 PHE u 36 TYR 0.034 0.002 TYR f 49 ARG 0.010 0.001 ARG n 12 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3236 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 3227 time to evaluate : 7.070 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 8 THR cc_start: 0.8921 (p) cc_final: 0.8589 (t) REVERT: C 22 GLU cc_start: 0.8857 (mm-30) cc_final: 0.8640 (mm-30) REVERT: C 32 LEU cc_start: 0.8870 (mt) cc_final: 0.8585 (mt) REVERT: C 63 ILE cc_start: 0.9106 (mt) cc_final: 0.8362 (mp) REVERT: C 78 GLU cc_start: 0.8180 (tt0) cc_final: 0.7750 (mt-10) REVERT: C 83 ASP cc_start: 0.9150 (t0) cc_final: 0.8720 (t0) REVERT: C 94 LEU cc_start: 0.8628 (tp) cc_final: 0.8120 (tp) REVERT: C 97 ASP cc_start: 0.8700 (p0) cc_final: 0.6779 (p0) REVERT: C 109 LEU cc_start: 0.9539 (tp) cc_final: 0.9067 (tt) REVERT: C 114 GLN cc_start: 0.9501 (tt0) cc_final: 0.9286 (tm-30) REVERT: C 120 ASP cc_start: 0.9490 (t0) cc_final: 0.9239 (p0) REVERT: C 144 GLU cc_start: 0.8752 (mt-10) cc_final: 0.7910 (mt-10) REVERT: C 146 LYS cc_start: 0.9067 (mttt) cc_final: 0.8780 (mtmt) REVERT: C 152 GLN cc_start: 0.8983 (mm-40) cc_final: 0.8345 (mm-40) REVERT: C 159 THR cc_start: 0.8819 (m) cc_final: 0.8524 (p) REVERT: C 162 GLN cc_start: 0.9486 (tt0) cc_final: 0.9066 (tm-30) REVERT: C 163 ILE cc_start: 0.9398 (mt) cc_final: 0.8998 (pt) REVERT: C 180 MET cc_start: 0.9258 (mmm) cc_final: 0.8350 (mmp) REVERT: C 202 ARG cc_start: 0.8900 (ttm110) cc_final: 0.8659 (ttp80) REVERT: C 229 HIS cc_start: 0.7302 (t-90) cc_final: 0.6830 (t-90) REVERT: C 238 ASN cc_start: 0.8837 (m-40) cc_final: 0.8427 (m-40) REVERT: D 32 ASN cc_start: 0.8562 (m-40) cc_final: 0.8170 (m-40) REVERT: D 36 GLN cc_start: 0.9203 (tt0) cc_final: 0.8953 (tm-30) REVERT: D 58 ASN cc_start: 0.8611 (p0) cc_final: 0.8037 (p0) REVERT: D 64 GLU cc_start: 0.9209 (mt-10) cc_final: 0.8967 (mm-30) REVERT: D 90 PHE cc_start: 0.9103 (m-80) cc_final: 0.8471 (m-10) REVERT: D 94 GLN cc_start: 0.9454 (tt0) cc_final: 0.9091 (tm-30) REVERT: D 97 SER cc_start: 0.9068 (t) cc_final: 0.8497 (p) REVERT: D 99 GLU cc_start: 0.9395 (mm-30) cc_final: 0.9188 (mm-30) REVERT: D 101 PHE cc_start: 0.8902 (m-80) cc_final: 0.8478 (m-10) REVERT: D 118 PHE cc_start: 0.8973 (t80) cc_final: 0.8408 (t80) REVERT: D 126 ASN cc_start: 0.9237 (m-40) cc_final: 0.8842 (m-40) REVERT: D 155 VAL cc_start: 0.9076 (t) cc_final: 0.8872 (t) REVERT: D 176 ASP cc_start: 0.9172 (m-30) cc_final: 0.8694 (t0) REVERT: E 21 ARG cc_start: 0.9425 (ptm160) cc_final: 0.8981 (ptm160) REVERT: E 23 PHE cc_start: 0.8667 (t80) cc_final: 0.8080 (t80) REVERT: E 74 LYS cc_start: 0.9210 (mtmt) cc_final: 0.8836 (mtpp) REVERT: E 83 VAL cc_start: 0.8958 (t) cc_final: 0.8614 (m) REVERT: E 115 GLN cc_start: 0.9421 (mm-40) cc_final: 0.9066 (mp10) REVERT: E 116 ASP cc_start: 0.9164 (m-30) cc_final: 0.8930 (p0) REVERT: E 145 ASP cc_start: 0.8384 (t70) cc_final: 0.7756 (t70) REVERT: E 179 SER cc_start: 0.8653 (m) cc_final: 0.8303 (p) REVERT: E 183 PHE cc_start: 0.8319 (m-80) cc_final: 0.7977 (m-80) REVERT: E 184 ASP cc_start: 0.8826 (m-30) cc_final: 0.8525 (m-30) REVERT: E 188 MET cc_start: 0.9336 (mtp) cc_final: 0.9079 (mmm) REVERT: F 67 THR cc_start: 0.8805 (p) cc_final: 0.8503 (p) REVERT: F 99 PHE cc_start: 0.9522 (t80) cc_final: 0.8971 (t80) REVERT: F 100 GLU cc_start: 0.9373 (tt0) cc_final: 0.9091 (pt0) REVERT: F 110 ILE cc_start: 0.8682 (mt) cc_final: 0.8419 (mt) REVERT: F 131 VAL cc_start: 0.8816 (m) cc_final: 0.8531 (p) REVERT: F 154 THR cc_start: 0.9433 (m) cc_final: 0.9194 (p) REVERT: F 158 THR cc_start: 0.9424 (p) cc_final: 0.8868 (p) REVERT: F 169 LEU cc_start: 0.9233 (mt) cc_final: 0.8990 (mt) REVERT: G 57 TYR cc_start: 0.8568 (m-80) cc_final: 0.8298 (m-80) REVERT: G 72 ASN cc_start: 0.9356 (t0) cc_final: 0.9095 (t0) REVERT: G 114 HIS cc_start: 0.8990 (t70) cc_final: 0.8039 (t-170) REVERT: G 132 LEU cc_start: 0.9400 (pp) cc_final: 0.8447 (pp) REVERT: G 136 ASP cc_start: 0.7492 (t70) cc_final: 0.7197 (t0) REVERT: G 139 VAL cc_start: 0.9392 (t) cc_final: 0.9187 (m) REVERT: G 148 ARG cc_start: 0.8877 (ttt-90) cc_final: 0.8158 (ptm-80) REVERT: G 150 TYR cc_start: 0.8496 (m-80) cc_final: 0.8242 (m-80) REVERT: G 154 GLU cc_start: 0.9357 (tt0) cc_final: 0.8920 (tt0) REVERT: G 157 LYS cc_start: 0.8597 (mtpp) cc_final: 0.8129 (mtmt) REVERT: G 159 LYS cc_start: 0.9131 (mtpp) cc_final: 0.8874 (mtpt) REVERT: H 12 LEU cc_start: 0.9135 (pp) cc_final: 0.8891 (mt) REVERT: H 35 LYS cc_start: 0.9294 (mmtt) cc_final: 0.8991 (mmmm) REVERT: H 41 LYS cc_start: 0.9291 (mmmt) cc_final: 0.8900 (tptp) REVERT: I 32 VAL cc_start: 0.0135 (t) cc_final: -0.0100 (p) REVERT: I 33 ASN cc_start: 0.7268 (t0) cc_final: 0.6756 (p0) REVERT: I 80 LYS cc_start: 0.7269 (mtmt) cc_final: 0.7036 (mttt) REVERT: I 116 MET cc_start: 0.3496 (mmp) cc_final: 0.3049 (tpp) REVERT: I 117 THR cc_start: 0.8117 (p) cc_final: 0.7242 (p) REVERT: J 7 LYS cc_start: 0.9120 (mttp) cc_final: 0.8490 (mtpp) REVERT: J 13 ARG cc_start: 0.8466 (mtt90) cc_final: 0.8119 (mpt-90) REVERT: J 14 ASP cc_start: 0.8263 (t70) cc_final: 0.7729 (t0) REVERT: J 16 TYR cc_start: 0.8886 (m-80) cc_final: 0.8611 (m-80) REVERT: J 17 VAL cc_start: 0.9289 (t) cc_final: 0.9013 (m) REVERT: J 19 ASP cc_start: 0.8957 (t70) cc_final: 0.8097 (t0) REVERT: J 21 THR cc_start: 0.9362 (m) cc_final: 0.8943 (p) REVERT: J 24 THR cc_start: 0.9572 (m) cc_final: 0.8792 (t) REVERT: J 35 ARG cc_start: 0.9307 (mmt180) cc_final: 0.9089 (mmm-85) REVERT: J 41 LYS cc_start: 0.9117 (mttt) cc_final: 0.8866 (mptt) REVERT: J 50 THR cc_start: 0.9374 (p) cc_final: 0.9129 (p) REVERT: J 52 ASP cc_start: 0.8054 (m-30) cc_final: 0.7261 (p0) REVERT: J 54 ILE cc_start: 0.9551 (mt) cc_final: 0.9302 (mm) REVERT: J 56 VAL cc_start: 0.9565 (t) cc_final: 0.9312 (t) REVERT: J 67 ASN cc_start: 0.8495 (m-40) cc_final: 0.8263 (p0) REVERT: J 69 ARG cc_start: 0.8954 (ttm-80) cc_final: 0.8677 (mtp85) REVERT: J 71 ASP cc_start: 0.8666 (m-30) cc_final: 0.8220 (m-30) REVERT: J 74 TYR cc_start: 0.8956 (m-80) cc_final: 0.8389 (m-80) REVERT: J 91 GLU cc_start: 0.9243 (mt-10) cc_final: 0.8913 (mt-10) REVERT: J 92 MET cc_start: 0.9471 (tpp) cc_final: 0.9107 (tpt) REVERT: J 106 LYS cc_start: 0.9780 (ttmm) cc_final: 0.9488 (ttmm) REVERT: J 113 PRO cc_start: 0.8908 (Cg_exo) cc_final: 0.8286 (Cg_endo) REVERT: J 116 ARG cc_start: 0.9205 (mtm-85) cc_final: 0.8544 (mtm-85) REVERT: J 121 LYS cc_start: 0.9283 (mmtp) cc_final: 0.8500 (mtmm) REVERT: K 6 THR cc_start: 0.8533 (m) cc_final: 0.8188 (t) REVERT: K 13 ASN cc_start: 0.7407 (p0) cc_final: 0.5755 (p0) REVERT: K 20 MET cc_start: 0.9381 (ttp) cc_final: 0.8785 (ttp) REVERT: K 23 LYS cc_start: 0.8146 (ttmm) cc_final: 0.7828 (ttpp) REVERT: K 25 LEU cc_start: 0.8156 (mt) cc_final: 0.7575 (mt) REVERT: K 59 LYS cc_start: 0.9454 (mttt) cc_final: 0.9175 (mtmm) REVERT: K 87 LEU cc_start: 0.9148 (mt) cc_final: 0.8753 (mp) REVERT: K 92 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8655 (pm20) REVERT: K 102 PRO cc_start: 0.9034 (Cg_endo) cc_final: 0.8787 (Cg_exo) REVERT: L 19 LEU cc_start: 0.8880 (mp) cc_final: 0.8228 (mp) REVERT: L 21 ARG cc_start: 0.6878 (mmt-90) cc_final: 0.6558 (mmt-90) REVERT: L 27 LEU cc_start: 0.9140 (pp) cc_final: 0.8756 (pp) REVERT: L 57 LEU cc_start: 0.8739 (tp) cc_final: 0.8398 (tp) REVERT: L 61 LEU cc_start: 0.8181 (mt) cc_final: 0.7702 (mp) REVERT: L 67 THR cc_start: 0.8928 (m) cc_final: 0.8575 (p) REVERT: L 107 PHE cc_start: 0.9076 (m-80) cc_final: 0.8778 (m-80) REVERT: L 111 ILE cc_start: 0.8459 (mp) cc_final: 0.7944 (tp) REVERT: L 142 ILE cc_start: 0.8429 (mt) cc_final: 0.8005 (mt) REVERT: L 143 GLU cc_start: 0.8178 (pm20) cc_final: 0.7975 (pm20) REVERT: M 17 ASN cc_start: 0.8535 (t0) cc_final: 0.7595 (t0) REVERT: M 36 VAL cc_start: 0.9652 (t) cc_final: 0.9423 (m) REVERT: M 38 ARG cc_start: 0.7742 (ttm-80) cc_final: 0.7188 (ttm170) REVERT: M 44 ARG cc_start: 0.9000 (mtt-85) cc_final: 0.8576 (mtt-85) REVERT: M 45 GLN cc_start: 0.9499 (mt0) cc_final: 0.9186 (mt0) REVERT: M 96 ILE cc_start: 0.9457 (mm) cc_final: 0.9249 (mm) REVERT: M 100 LYS cc_start: 0.8930 (tptp) cc_final: 0.8539 (tppt) REVERT: M 129 THR cc_start: 0.9559 (t) cc_final: 0.9358 (p) REVERT: N 18 GLN cc_start: 0.9421 (tt0) cc_final: 0.9173 (tm-30) REVERT: N 20 MET cc_start: 0.9495 (ptm) cc_final: 0.8998 (ptp) REVERT: N 24 MET cc_start: 0.9433 (ttp) cc_final: 0.8529 (tpp) REVERT: N 27 SER cc_start: 0.9559 (m) cc_final: 0.9354 (t) REVERT: N 32 GLU cc_start: 0.9273 (mt-10) cc_final: 0.8605 (tm-30) REVERT: N 43 GLU cc_start: 0.8882 (tp30) cc_final: 0.7530 (tp30) REVERT: N 44 LEU cc_start: 0.9666 (tp) cc_final: 0.9075 (tp) REVERT: N 47 VAL cc_start: 0.9566 (t) cc_final: 0.8861 (p) REVERT: N 48 VAL cc_start: 0.9701 (t) cc_final: 0.9381 (m) REVERT: N 49 GLU cc_start: 0.8809 (mm-30) cc_final: 0.7935 (mm-30) REVERT: N 52 ILE cc_start: 0.9690 (mt) cc_final: 0.9284 (tt) REVERT: N 72 ASP cc_start: 0.8800 (t70) cc_final: 0.8120 (t70) REVERT: N 73 ASN cc_start: 0.9293 (m-40) cc_final: 0.8875 (t0) REVERT: N 75 ILE cc_start: 0.9762 (mm) cc_final: 0.9539 (mm) REVERT: N 107 ASN cc_start: 0.9301 (t0) cc_final: 0.7889 (t0) REVERT: O 62 LEU cc_start: 0.9039 (mt) cc_final: 0.8814 (pp) REVERT: O 85 LYS cc_start: 0.9624 (mmtm) cc_final: 0.9337 (mmtm) REVERT: O 98 GLN cc_start: 0.9202 (tp-100) cc_final: 0.8909 (mm110) REVERT: O 115 LEU cc_start: 0.9413 (tp) cc_final: 0.9044 (tp) REVERT: O 116 GLN cc_start: 0.9259 (mm-40) cc_final: 0.8703 (mm110) REVERT: P 24 THR cc_start: 0.9475 (m) cc_final: 0.9256 (m) REVERT: P 25 VAL cc_start: 0.9375 (t) cc_final: 0.9152 (p) REVERT: P 27 VAL cc_start: 0.9480 (t) cc_final: 0.8953 (t) REVERT: P 30 TRP cc_start: 0.9200 (m100) cc_final: 0.8977 (m100) REVERT: P 31 VAL cc_start: 0.9279 (p) cc_final: 0.9056 (m) REVERT: P 42 PHE cc_start: 0.9019 (t80) cc_final: 0.8414 (t80) REVERT: P 73 PHE cc_start: 0.8296 (m-80) cc_final: 0.7929 (m-80) REVERT: P 96 LEU cc_start: 0.9380 (mt) cc_final: 0.9122 (mt) REVERT: P 99 LEU cc_start: 0.9426 (tt) cc_final: 0.9135 (tt) REVERT: Q 2 ARG cc_start: 0.8946 (ttt-90) cc_final: 0.8184 (ttt180) REVERT: Q 23 TYR cc_start: 0.8730 (m-10) cc_final: 0.8465 (m-10) REVERT: Q 24 TYR cc_start: 0.8643 (t80) cc_final: 0.7721 (t80) REVERT: Q 44 TYR cc_start: 0.8691 (m-10) cc_final: 0.8220 (m-10) REVERT: Q 47 ARG cc_start: 0.8338 (ttp80) cc_final: 0.8089 (tmm-80) REVERT: Q 63 ARG cc_start: 0.9450 (mmt90) cc_final: 0.9203 (mtt-85) REVERT: Q 108 LEU cc_start: 0.9732 (tt) cc_final: 0.9531 (tt) REVERT: Q 116 LEU cc_start: 0.9425 (tp) cc_final: 0.9158 (mt) REVERT: R 10 LYS cc_start: 0.8882 (ptpp) cc_final: 0.8567 (mttt) REVERT: S 18 ARG cc_start: 0.9022 (ttm170) cc_final: 0.8764 (mtm180) REVERT: S 48 LYS cc_start: 0.9123 (tttt) cc_final: 0.8668 (tttp) REVERT: S 49 LYS cc_start: 0.9287 (ttmt) cc_final: 0.8692 (tppt) REVERT: S 96 ILE cc_start: 0.9468 (pt) cc_final: 0.8811 (mm) REVERT: T 1 MET cc_start: 0.2211 (ptm) cc_final: 0.1334 (mtp) REVERT: T 7 LEU cc_start: 0.9443 (mt) cc_final: 0.9070 (mm) REVERT: T 21 SER cc_start: 0.9606 (m) cc_final: 0.9131 (p) REVERT: T 48 GLN cc_start: 0.9320 (mm110) cc_final: 0.9108 (mm-40) REVERT: T 77 ARG cc_start: 0.8544 (mmt90) cc_final: 0.8251 (mmt90) REVERT: U 4 ILE cc_start: 0.9168 (mp) cc_final: 0.8830 (mm) REVERT: U 20 LYS cc_start: 0.9149 (mttm) cc_final: 0.8861 (mtmm) REVERT: U 21 ARG cc_start: 0.9078 (ttp-110) cc_final: 0.8699 (mtp-110) REVERT: U 25 LYS cc_start: 0.9536 (mmmt) cc_final: 0.9105 (mmmm) REVERT: U 40 LEU cc_start: 0.9217 (mt) cc_final: 0.8925 (mm) REVERT: U 46 LYS cc_start: 0.9505 (ttmt) cc_final: 0.9284 (tptp) REVERT: U 59 GLU cc_start: 0.8354 (tp30) cc_final: 0.7861 (tp30) REVERT: U 61 GLU cc_start: 0.8918 (mp0) cc_final: 0.8050 (tp30) REVERT: U 87 GLU cc_start: 0.8475 (mt-10) cc_final: 0.8161 (mp0) REVERT: V 2 PHE cc_start: 0.4628 (m-10) cc_final: 0.3953 (m-80) REVERT: V 5 ASN cc_start: 0.9323 (m-40) cc_final: 0.9114 (t0) REVERT: V 29 ILE cc_start: 0.9133 (tt) cc_final: 0.8749 (pt) REVERT: V 48 MET cc_start: 0.9165 (tpt) cc_final: 0.8795 (mmm) REVERT: V 76 ASP cc_start: 0.9038 (t0) cc_final: 0.8733 (t0) REVERT: V 88 HIS cc_start: 0.8494 (t-90) cc_final: 0.7995 (t-170) REVERT: W 41 PHE cc_start: 0.9575 (m-80) cc_final: 0.9369 (m-10) REVERT: W 46 ASN cc_start: 0.9573 (m-40) cc_final: 0.8904 (t0) REVERT: W 62 LYS cc_start: 0.9301 (mttt) cc_final: 0.8952 (mttp) REVERT: W 75 PHE cc_start: 0.9240 (m-80) cc_final: 0.8930 (m-80) REVERT: X 22 ASN cc_start: 0.7941 (m110) cc_final: 0.7549 (m-40) REVERT: X 48 LEU cc_start: 0.9380 (mt) cc_final: 0.9096 (mp) REVERT: X 50 VAL cc_start: 0.9488 (m) cc_final: 0.8987 (p) REVERT: Y 19 LEU cc_start: 0.9544 (mt) cc_final: 0.9294 (pp) REVERT: Z 18 LYS cc_start: 0.9084 (mtpp) cc_final: 0.8803 (mtpp) REVERT: Z 23 LEU cc_start: 0.9718 (mt) cc_final: 0.9370 (tt) REVERT: Z 30 ARG cc_start: 0.8154 (ptt-90) cc_final: 0.7909 (mtm110) REVERT: Z 40 THR cc_start: 0.9413 (t) cc_final: 0.9188 (p) REVERT: Z 50 VAL cc_start: 0.9663 (m) cc_final: 0.9457 (p) REVERT: 0 18 HIS cc_start: 0.8609 (m-70) cc_final: 0.8006 (m170) REVERT: 0 19 ASP cc_start: 0.9290 (m-30) cc_final: 0.9049 (m-30) REVERT: 1 9 LYS cc_start: 0.5828 (ttpt) cc_final: 0.5315 (mttt) REVERT: 1 33 LEU cc_start: 0.7901 (mt) cc_final: 0.7616 (tp) REVERT: 2 4 THR cc_start: 0.7699 (p) cc_final: 0.7282 (t) REVERT: 2 34 ARG cc_start: 0.7407 (mmm-85) cc_final: 0.7069 (tpm170) REVERT: 2 39 ARG cc_start: 0.6430 (ttm-80) cc_final: 0.5450 (ttm-80) REVERT: 3 4 LYS cc_start: 0.7842 (mttt) cc_final: 0.7233 (mtpt) REVERT: 4 22 VAL cc_start: 0.8974 (t) cc_final: 0.8608 (t) REVERT: 5 1 MET cc_start: 0.3880 (tpt) cc_final: 0.2503 (tpt) REVERT: b 26 MET cc_start: 0.8437 (mtp) cc_final: 0.7710 (mtt) REVERT: b 30 ILE cc_start: 0.8815 (pp) cc_final: 0.8466 (pp) REVERT: b 35 ASN cc_start: 0.8895 (t160) cc_final: 0.8191 (t0) REVERT: b 48 MET cc_start: 0.9596 (mmm) cc_final: 0.9393 (mmm) REVERT: b 53 LEU cc_start: 0.9415 (mt) cc_final: 0.9016 (pp) REVERT: b 58 LYS cc_start: 0.9398 (ttpp) cc_final: 0.8997 (tppt) REVERT: b 66 ILE cc_start: 0.8446 (mm) cc_final: 0.7812 (mp) REVERT: b 88 GLN cc_start: 0.7933 (mm-40) cc_final: 0.7614 (pm20) REVERT: b 92 ASN cc_start: 0.8621 (p0) cc_final: 0.8285 (p0) REVERT: b 93 HIS cc_start: 0.8011 (m90) cc_final: 0.6731 (m-70) REVERT: b 99 MET cc_start: 0.8969 (ptp) cc_final: 0.8621 (ptp) REVERT: b 107 ARG cc_start: 0.9478 (ttp-170) cc_final: 0.9161 (ttp80) REVERT: b 118 THR cc_start: 0.9185 (m) cc_final: 0.8515 (p) REVERT: b 173 LYS cc_start: 0.9069 (tttt) cc_final: 0.8801 (tptm) REVERT: b 174 GLU cc_start: 0.7344 (tt0) cc_final: 0.6693 (tt0) REVERT: b 177 ASN cc_start: 0.8686 (m-40) cc_final: 0.8309 (m110) REVERT: c 5 HIS cc_start: 0.8895 (t-90) cc_final: 0.8380 (t70) REVERT: c 17 TRP cc_start: 0.8186 (m-90) cc_final: 0.7840 (m-90) REVERT: c 18 ASN cc_start: 0.9000 (m-40) cc_final: 0.8399 (m110) REVERT: c 45 GLU cc_start: 0.9133 (tt0) cc_final: 0.8754 (pt0) REVERT: c 71 ARG cc_start: 0.9113 (mtt180) cc_final: 0.8859 (mtm-85) REVERT: c 82 ASP cc_start: 0.8979 (m-30) cc_final: 0.8655 (m-30) REVERT: c 109 GLU cc_start: 0.9245 (mm-30) cc_final: 0.8838 (mt-10) REVERT: c 114 LEU cc_start: 0.9546 (mt) cc_final: 0.9336 (mt) REVERT: c 133 MET cc_start: 0.9158 (ttp) cc_final: 0.8783 (mtm) REVERT: c 148 ILE cc_start: 0.9538 (tt) cc_final: 0.9285 (tt) REVERT: c 151 GLU cc_start: 0.8551 (tt0) cc_final: 0.8160 (tt0) REVERT: c 153 SER cc_start: 0.8565 (m) cc_final: 0.7800 (p) REVERT: c 160 GLU cc_start: 0.8845 (mm-30) cc_final: 0.8637 (mm-30) REVERT: c 177 LEU cc_start: 0.9407 (mt) cc_final: 0.9134 (mt) REVERT: c 180 ASP cc_start: 0.8930 (t70) cc_final: 0.8689 (t70) REVERT: d 56 GLU cc_start: 0.9136 (tp30) cc_final: 0.8858 (tp30) REVERT: d 63 ILE cc_start: 0.9336 (mt) cc_final: 0.9069 (mt) REVERT: d 64 TYR cc_start: 0.8521 (m-80) cc_final: 0.8226 (m-80) REVERT: d 81 LEU cc_start: 0.8883 (mt) cc_final: 0.8431 (mm) REVERT: d 98 ASP cc_start: 0.9454 (p0) cc_final: 0.9244 (p0) REVERT: d 139 ASN cc_start: 0.9294 (t0) cc_final: 0.8875 (p0) REVERT: d 170 LEU cc_start: 0.9291 (pp) cc_final: 0.9087 (pt) REVERT: d 173 ASP cc_start: 0.8681 (t70) cc_final: 0.8417 (p0) REVERT: d 177 MET cc_start: 0.8312 (mpm) cc_final: 0.7570 (mpm) REVERT: d 202 LEU cc_start: 0.9523 (tt) cc_final: 0.9179 (tt) REVERT: e 44 ARG cc_start: 0.7929 (mtp-110) cc_final: 0.7279 (mtp85) REVERT: e 68 ARG cc_start: 0.7785 (ptp90) cc_final: 0.7549 (mtm110) REVERT: e 69 ASN cc_start: 0.8988 (t160) cc_final: 0.8350 (t0) REVERT: e 72 ASN cc_start: 0.9108 (m-40) cc_final: 0.8621 (p0) REVERT: e 91 SER cc_start: 0.8729 (m) cc_final: 0.8464 (t) REVERT: e 104 ILE cc_start: 0.8673 (tp) cc_final: 0.8337 (mp) REVERT: e 127 TYR cc_start: 0.7934 (m-80) cc_final: 0.7716 (m-80) REVERT: e 131 ASN cc_start: 0.6946 (t0) cc_final: 0.6697 (t0) REVERT: e 137 ARG cc_start: 0.9134 (mtp85) cc_final: 0.8923 (ptp-110) REVERT: e 146 MET cc_start: 0.8540 (ttp) cc_final: 0.8024 (tmm) REVERT: f 56 LYS cc_start: 0.9061 (mttt) cc_final: 0.8852 (ttpp) REVERT: f 76 THR cc_start: 0.9422 (p) cc_final: 0.8936 (t) REVERT: f 84 VAL cc_start: 0.8771 (t) cc_final: 0.8536 (t) REVERT: f 97 THR cc_start: 0.6746 (t) cc_final: 0.6441 (p) REVERT: g 30 MET cc_start: 0.8163 (ttp) cc_final: 0.7549 (ttt) REVERT: g 67 ASN cc_start: 0.9237 (m-40) cc_final: 0.9022 (m-40) REVERT: g 73 GLU cc_start: 0.9194 (pt0) cc_final: 0.8956 (pm20) REVERT: g 100 MET cc_start: 0.9464 (mtm) cc_final: 0.9167 (ptm) REVERT: g 115 MET cc_start: 0.8987 (tpt) cc_final: 0.8709 (tpt) REVERT: g 122 GLU cc_start: 0.9367 (mm-30) cc_final: 0.8840 (mm-30) REVERT: g 140 VAL cc_start: 0.8837 (t) cc_final: 0.8369 (p) REVERT: g 143 MET cc_start: 0.9032 (mmp) cc_final: 0.8831 (mmm) REVERT: h 8 ASP cc_start: 0.9176 (t70) cc_final: 0.8964 (t70) REVERT: h 10 LEU cc_start: 0.9478 (mt) cc_final: 0.8695 (mt) REVERT: h 24 VAL cc_start: 0.8871 (t) cc_final: 0.8072 (p) REVERT: h 44 PHE cc_start: 0.9057 (m-80) cc_final: 0.8769 (m-80) REVERT: h 63 LYS cc_start: 0.8808 (mtpm) cc_final: 0.8582 (mtmm) REVERT: h 85 TYR cc_start: 0.8687 (m-80) cc_final: 0.8071 (m-10) REVERT: h 86 LYS cc_start: 0.9443 (mmtp) cc_final: 0.9055 (mmmm) REVERT: h 91 LEU cc_start: 0.9173 (mt) cc_final: 0.8843 (mt) REVERT: h 125 ILE cc_start: 0.9425 (mt) cc_final: 0.9141 (mt) REVERT: i 24 ASN cc_start: 0.9213 (t0) cc_final: 0.8977 (p0) REVERT: i 27 ILE cc_start: 0.8542 (mp) cc_final: 0.8296 (mm) REVERT: i 38 PHE cc_start: 0.8014 (p90) cc_final: 0.7421 (p90) REVERT: i 102 PHE cc_start: 0.8229 (m-80) cc_final: 0.7939 (m-80) REVERT: i 119 LYS cc_start: 0.8105 (ptmm) cc_final: 0.7903 (ptmm) REVERT: j 42 LEU cc_start: 0.8583 (mt) cc_final: 0.8003 (mp) REVERT: j 52 LEU cc_start: 0.9415 (mt) cc_final: 0.9088 (mt) REVERT: j 66 GLU cc_start: 0.8968 (pt0) cc_final: 0.7506 (pt0) REVERT: k 19 VAL cc_start: 0.9087 (t) cc_final: 0.8217 (m) REVERT: k 35 ASP cc_start: 0.9224 (p0) cc_final: 0.8507 (p0) REVERT: k 55 ARG cc_start: 0.8767 (mtm-85) cc_final: 0.8455 (mtm-85) REVERT: k 63 GLN cc_start: 0.9605 (tt0) cc_final: 0.9223 (mt0) REVERT: k 64 VAL cc_start: 0.9132 (p) cc_final: 0.8760 (p) REVERT: l 38 THR cc_start: 0.9147 (p) cc_final: 0.8741 (t) REVERT: l 46 SER cc_start: 0.8371 (t) cc_final: 0.7421 (p) REVERT: l 71 HIS cc_start: 0.8884 (p90) cc_final: 0.8268 (p90) REVERT: l 88 ASP cc_start: 0.7611 (t70) cc_final: 0.7274 (t0) REVERT: l 113 ARG cc_start: 0.8389 (ptt-90) cc_final: 0.8024 (mtm110) REVERT: m 40 GLU cc_start: 0.9076 (pt0) cc_final: 0.8726 (pm20) REVERT: m 68 LEU cc_start: 0.8731 (tp) cc_final: 0.8435 (tp) REVERT: m 73 SER cc_start: 0.9722 (m) cc_final: 0.9432 (t) REVERT: m 74 MET cc_start: 0.9518 (ttp) cc_final: 0.9272 (tmm) REVERT: m 79 LEU cc_start: 0.9565 (mt) cc_final: 0.9194 (tp) REVERT: m 80 MET cc_start: 0.9149 (mtm) cc_final: 0.8867 (mtt) REVERT: m 85 TYR cc_start: 0.8929 (t80) cc_final: 0.8630 (t80) REVERT: m 88 LEU cc_start: 0.9584 (tp) cc_final: 0.9221 (tp) REVERT: m 92 ARG cc_start: 0.9143 (mtp85) cc_final: 0.8723 (ptt180) REVERT: m 111 PRO cc_start: 0.8797 (Cg_exo) cc_final: 0.8446 (Cg_endo) REVERT: n 4 SER cc_start: 0.8900 (p) cc_final: 0.8671 (t) REVERT: n 5 MET cc_start: 0.9308 (mmm) cc_final: 0.9044 (mmp) REVERT: n 34 ASN cc_start: 0.6578 (p0) cc_final: 0.6373 (p0) REVERT: n 58 SER cc_start: 0.8622 (m) cc_final: 0.8381 (t) REVERT: n 76 LYS cc_start: 0.9022 (tptm) cc_final: 0.8510 (tppt) REVERT: n 83 LYS cc_start: 0.9512 (mmmt) cc_final: 0.9103 (mmmm) REVERT: n 86 GLU cc_start: 0.9463 (tp30) cc_final: 0.9089 (tp30) REVERT: o 25 GLU cc_start: 0.9025 (mp0) cc_final: 0.8614 (mp0) REVERT: o 27 GLN cc_start: 0.9289 (mt0) cc_final: 0.9007 (mt0) REVERT: o 31 LEU cc_start: 0.9426 (mt) cc_final: 0.9143 (mt) REVERT: o 55 LEU cc_start: 0.9749 (tp) cc_final: 0.9521 (tt) REVERT: o 57 ARG cc_start: 0.9406 (ttt-90) cc_final: 0.9195 (ttp80) REVERT: p 4 ILE cc_start: 0.9264 (mt) cc_final: 0.8996 (tp) REVERT: p 12 LYS cc_start: 0.8389 (ttpt) cc_final: 0.8100 (tttp) REVERT: p 26 ASN cc_start: 0.8909 (m-40) cc_final: 0.8528 (m110) REVERT: p 35 ARG cc_start: 0.9075 (ptm-80) cc_final: 0.8834 (ptt180) REVERT: p 38 PHE cc_start: 0.8721 (p90) cc_final: 0.7459 (p90) REVERT: p 52 LEU cc_start: 0.9353 (tp) cc_final: 0.9107 (tt) REVERT: p 66 THR cc_start: 0.8520 (p) cc_final: 0.8253 (t) REVERT: q 17 GLU cc_start: 0.7596 (tt0) cc_final: 0.6831 (tm-30) REVERT: q 56 ASP cc_start: 0.8805 (p0) cc_final: 0.7630 (p0) REVERT: r 20 ILE cc_start: 0.8861 (mm) cc_final: 0.8218 (mt) REVERT: r 31 TYR cc_start: 0.8998 (m-80) cc_final: 0.8690 (m-10) REVERT: r 37 LYS cc_start: 0.9378 (mtpt) cc_final: 0.9158 (mtmt) REVERT: r 50 TYR cc_start: 0.8149 (m-80) cc_final: 0.7384 (m-80) REVERT: r 53 GLN cc_start: 0.9382 (mt0) cc_final: 0.9096 (mt0) REVERT: r 54 LEU cc_start: 0.9752 (tp) cc_final: 0.9465 (mt) REVERT: r 62 ARG cc_start: 0.8504 (mtt180) cc_final: 0.8097 (mtp180) REVERT: r 69 TYR cc_start: 0.7391 (m-80) cc_final: 0.7066 (m-10) REVERT: s 17 LYS cc_start: 0.9093 (ttmm) cc_final: 0.8789 (mtpp) REVERT: s 19 GLU cc_start: 0.9585 (mm-30) cc_final: 0.9380 (pp20) REVERT: s 24 SER cc_start: 0.9352 (t) cc_final: 0.9038 (p) REVERT: s 43 MET cc_start: 0.8425 (mtp) cc_final: 0.8109 (mtp) REVERT: s 61 VAL cc_start: 0.8521 (t) cc_final: 0.7021 (t) REVERT: s 62 THR cc_start: 0.9378 (m) cc_final: 0.9038 (p) REVERT: t 7 LYS cc_start: 0.9576 (ptpt) cc_final: 0.9290 (ptpp) REVERT: t 8 LYS cc_start: 0.9263 (ttpt) cc_final: 0.8249 (ttmt) REVERT: t 14 GLU cc_start: 0.9474 (mm-30) cc_final: 0.8720 (tp30) REVERT: t 31 ILE cc_start: 0.9506 (mt) cc_final: 0.9107 (mt) REVERT: t 47 GLN cc_start: 0.9631 (tp-100) cc_final: 0.9186 (tp-100) REVERT: t 67 HIS cc_start: 0.7591 (t-90) cc_final: 0.7213 (t-90) REVERT: t 81 GLN cc_start: 0.9600 (mm110) cc_final: 0.9349 (tm-30) REVERT: u 18 PHE cc_start: 0.7513 (t80) cc_final: 0.7068 (t80) REVERT: u 28 LEU cc_start: 0.9597 (tt) cc_final: 0.9335 (mt) REVERT: v 112 PHE cc_start: 0.8489 (m-80) cc_final: 0.7361 (m-80) REVERT: v 113 LEU cc_start: 0.8178 (mt) cc_final: 0.7774 (mt) REVERT: v 114 GLU cc_start: 0.7965 (mt-10) cc_final: 0.7644 (mp0) REVERT: v 134 MET cc_start: 0.9347 (tpt) cc_final: 0.9110 (tpt) REVERT: v 137 ARG cc_start: 0.8867 (tpp80) cc_final: 0.7518 (tpp80) REVERT: v 145 ARG cc_start: 0.7918 (mtt180) cc_final: 0.7236 (ptm160) REVERT: v 161 GLU cc_start: 0.6039 (mt-10) cc_final: 0.5792 (mt-10) REVERT: v 239 THR cc_start: 0.8630 (p) cc_final: 0.8388 (t) REVERT: v 240 THR cc_start: 0.8385 (p) cc_final: 0.8077 (t) REVERT: v 296 ASN cc_start: 0.9542 (m-40) cc_final: 0.9339 (m110) REVERT: v 319 ASP cc_start: 0.8741 (m-30) cc_final: 0.7141 (p0) REVERT: v 326 LEU cc_start: 0.8916 (mt) cc_final: 0.8697 (mt) REVERT: v 334 GLU cc_start: 0.8611 (mt-10) cc_final: 0.8197 (mt-10) REVERT: w 23 ASP cc_start: 0.9255 (m-30) cc_final: 0.8993 (m-30) REVERT: w 127 MET cc_start: 0.9633 (mmm) cc_final: 0.9162 (tpp) REVERT: w 146 ARG cc_start: 0.8634 (mtt-85) cc_final: 0.8319 (mtt90) REVERT: w 180 LYS cc_start: 0.9308 (mttt) cc_final: 0.8830 (ttpp) REVERT: w 347 THR cc_start: 0.8553 (p) cc_final: 0.6606 (p) REVERT: w 420 SER cc_start: 0.8008 (p) cc_final: 0.7636 (t) REVERT: w 510 ASN cc_start: 0.9028 (m-40) cc_final: 0.8614 (t0) outliers start: 9 outliers final: 4 residues processed: 3230 average time/residue: 1.4513 time to fit residues: 7796.4734 Evaluate side-chains 2143 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2139 time to evaluate : 6.860 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 236 HIS Chi-restraints excluded: chain v residue 238 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1111 random chunks: chunk 938 optimal weight: 0.7980 chunk 842 optimal weight: 5.9990 chunk 467 optimal weight: 20.0000 chunk 287 optimal weight: 20.0000 chunk 568 optimal weight: 40.0000 chunk 449 optimal weight: 20.0000 chunk 870 optimal weight: 20.0000 chunk 336 optimal weight: 7.9990 chunk 529 optimal weight: 20.0000 chunk 648 optimal weight: 20.0000 chunk 1008 optimal weight: 20.0000 overall best weight: 10.9592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 114 GLN C 225 ASN C 242 HIS ** D 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 134 HIS D 150 GLN D 173 GLN E 30 GLN E 41 GLN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 97 ASN E 156 ASN E 165 HIS ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 37 ASN I 104 GLN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 47 HIS J 58 ASN ** J 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 82 ASN ** L 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 3 GLN O 38 GLN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 71 ASN R 18 GLN S 7 HIS ** S 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 15 HIS U 68 ASN ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 75 GLN W 42 HIS X 15 ASN Y 20 ASN ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 8 GLN ** Z 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 18 HIS ** 1 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 13 ASN ** 5 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 35 ASN ** b 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 7 ASN c 189 HIS ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 115 GLN ** d 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 69 ASN e 88 HIS e 134 ASN f 11 HIS ** f 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 55 HIS ** f 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 141 HIS h 3 GLN h 20 ASN ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 109 GLN ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 58 ASN ** j 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 14 GLN l 5 GLN l 72 ASN ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 60 GLN n 62 ASN o 36 ASN ** o 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 45 HIS o 61 GLN ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 63 GLN r 51 GLN s 68 HIS ** t 2 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 12 GLN t 51 ASN v 156 HIS ** v 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 236 HIS ** v 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 266 ASN ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 184 HIS w 199 HIS ** w 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 525 GLN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8576 moved from start: 0.4391 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.123 164530 Z= 0.417 Angle : 0.838 15.115 245168 Z= 0.429 Chirality : 0.041 0.300 31209 Planarity : 0.007 0.117 13879 Dihedral : 23.773 178.457 79856 Min Nonbonded Distance : 1.933 Molprobity Statistics. All-atom Clashscore : 27.38 Ramachandran Plot: Outliers : 0.41 % Allowed : 8.85 % Favored : 90.74 % Rotamer: Outliers : 7.86 % Allowed : 18.59 % Favored : 73.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.33 % 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: -2.63 (0.09), residues: 6633 helix: -0.80 (0.10), residues: 2086 sheet: -1.82 (0.14), residues: 1146 loop : -2.35 (0.10), residues: 3401 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.003 TRP w 171 HIS 0.014 0.002 HIS s 13 PHE 0.048 0.003 PHE u 36 TYR 0.036 0.003 TYR w 503 ARG 0.019 0.001 ARG L 59 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2768 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 425 poor density : 2343 time to evaluate : 6.929 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: C 32 LEU cc_start: 0.9448 (mt) cc_final: 0.9022 (mt) REVERT: C 33 LEU cc_start: 0.9313 (mt) cc_final: 0.9024 (mt) REVERT: C 47 ARG cc_start: 0.9037 (mtt90) cc_final: 0.8268 (mmt90) REVERT: C 52 HIS cc_start: 0.7998 (m-70) cc_final: 0.7708 (m90) REVERT: C 59 GLN cc_start: 0.8525 (mt0) cc_final: 0.8082 (mt0) REVERT: C 67 LYS cc_start: 0.9012 (OUTLIER) cc_final: 0.8734 (mmmm) REVERT: C 69 ASN cc_start: 0.9433 (OUTLIER) cc_final: 0.9215 (p0) REVERT: C 81 GLU cc_start: 0.7486 (mm-30) cc_final: 0.7258 (mm-30) REVERT: C 95 TYR cc_start: 0.9551 (m-80) cc_final: 0.9308 (m-10) REVERT: C 99 GLU cc_start: 0.8625 (mt-10) cc_final: 0.8289 (mt-10) REVERT: C 103 ILE cc_start: 0.9173 (pt) cc_final: 0.8838 (mm) REVERT: C 114 GLN cc_start: 0.9536 (tt0) cc_final: 0.9315 (tm-30) REVERT: C 116 GLN cc_start: 0.9278 (tt0) cc_final: 0.8585 (tp-100) REVERT: C 131 MET cc_start: 0.7555 (mpp) cc_final: 0.7153 (mpp) REVERT: C 144 GLU cc_start: 0.8642 (mt-10) cc_final: 0.7710 (mt-10) REVERT: C 146 LYS cc_start: 0.8516 (mttt) cc_final: 0.8302 (mttp) REVERT: C 152 GLN cc_start: 0.8719 (mm-40) cc_final: 0.7935 (mm110) REVERT: C 162 GLN cc_start: 0.9432 (tt0) cc_final: 0.9201 (tp-100) REVERT: C 173 LEU cc_start: 0.9741 (mt) cc_final: 0.9535 (mm) REVERT: C 179 GLU cc_start: 0.8772 (mt-10) cc_final: 0.8535 (mm-30) REVERT: C 182 LYS cc_start: 0.9060 (OUTLIER) cc_final: 0.8177 (ptpp) REVERT: C 199 HIS cc_start: 0.9518 (t70) cc_final: 0.9168 (t-90) REVERT: C 202 ARG cc_start: 0.9125 (ttm110) cc_final: 0.8833 (ttp80) REVERT: C 229 HIS cc_start: 0.8404 (t-90) cc_final: 0.7285 (t-90) REVERT: C 238 ASN cc_start: 0.9139 (m-40) cc_final: 0.8689 (m-40) REVERT: C 247 TRP cc_start: 0.9378 (m-90) cc_final: 0.9153 (m-90) REVERT: D 22 ILE cc_start: 0.9684 (mp) cc_final: 0.9242 (tp) REVERT: D 64 GLU cc_start: 0.9400 (mt-10) cc_final: 0.9012 (mm-30) REVERT: D 84 LEU cc_start: 0.9483 (OUTLIER) cc_final: 0.9227 (mp) REVERT: D 90 PHE cc_start: 0.9267 (m-80) cc_final: 0.8858 (m-10) REVERT: D 94 GLN cc_start: 0.9430 (tt0) cc_final: 0.9018 (tm-30) REVERT: D 96 ILE cc_start: 0.9579 (tp) cc_final: 0.8964 (tp) REVERT: D 97 SER cc_start: 0.9362 (t) cc_final: 0.8802 (p) REVERT: D 118 PHE cc_start: 0.8934 (t80) cc_final: 0.8352 (t80) REVERT: D 125 TRP cc_start: 0.9535 (m100) cc_final: 0.9279 (m100) REVERT: D 126 ASN cc_start: 0.9449 (m-40) cc_final: 0.9071 (m-40) REVERT: D 130 GLN cc_start: 0.8307 (mt0) cc_final: 0.7925 (mm-40) REVERT: D 157 LYS cc_start: 0.9465 (ttmm) cc_final: 0.8971 (ptmt) REVERT: D 165 MET cc_start: 0.8961 (ttm) cc_final: 0.8614 (ttm) REVERT: E 35 TYR cc_start: 0.8995 (t80) cc_final: 0.8101 (t80) REVERT: E 59 PRO cc_start: 0.9755 (Cg_exo) cc_final: 0.9502 (Cg_endo) REVERT: E 61 ARG cc_start: 0.9033 (ttp-110) cc_final: 0.8502 (ttp80) REVERT: E 73 ILE cc_start: 0.9405 (tt) cc_final: 0.8992 (tp) REVERT: E 74 LYS cc_start: 0.9377 (mtmt) cc_final: 0.9116 (mtpp) REVERT: E 94 GLN cc_start: 0.9409 (pt0) cc_final: 0.8699 (pt0) REVERT: E 115 GLN cc_start: 0.9619 (mm-40) cc_final: 0.9142 (mt0) REVERT: E 116 ASP cc_start: 0.9196 (m-30) cc_final: 0.8881 (t0) REVERT: E 164 LEU cc_start: 0.9325 (tt) cc_final: 0.9000 (tt) REVERT: E 175 ILE cc_start: 0.8818 (pt) cc_final: 0.8437 (tt) REVERT: E 184 ASP cc_start: 0.8923 (m-30) cc_final: 0.8489 (m-30) REVERT: E 188 MET cc_start: 0.9568 (mtp) cc_final: 0.9268 (mmm) REVERT: F 95 MET cc_start: 0.9356 (ttm) cc_final: 0.9074 (mmm) REVERT: F 98 PHE cc_start: 0.9550 (t80) cc_final: 0.9268 (t80) REVERT: F 137 PHE cc_start: 0.9391 (m-80) cc_final: 0.9085 (m-80) REVERT: F 152 ASP cc_start: 0.7465 (OUTLIER) cc_final: 0.6487 (t0) REVERT: F 176 PHE cc_start: 0.7229 (OUTLIER) cc_final: 0.6548 (m-10) REVERT: G 136 ASP cc_start: 0.7814 (t70) cc_final: 0.7439 (t70) REVERT: G 148 ARG cc_start: 0.8735 (ttt-90) cc_final: 0.8530 (ttp80) REVERT: G 154 GLU cc_start: 0.9258 (tt0) cc_final: 0.8930 (tt0) REVERT: H 1 MET cc_start: 0.8723 (mmm) cc_final: 0.7816 (mmm) REVERT: H 41 LYS cc_start: 0.9418 (mmmt) cc_final: 0.9102 (tptp) REVERT: I 33 ASN cc_start: 0.7219 (t0) cc_final: 0.6583 (p0) REVERT: J 2 LYS cc_start: 0.9535 (tmmt) cc_final: 0.9228 (ttmm) REVERT: J 13 ARG cc_start: 0.8259 (mtt90) cc_final: 0.7405 (mtt-85) REVERT: J 16 TYR cc_start: 0.9072 (m-80) cc_final: 0.8189 (m-80) REVERT: J 45 THR cc_start: 0.9357 (OUTLIER) cc_final: 0.8768 (p) REVERT: J 54 ILE cc_start: 0.9645 (mt) cc_final: 0.9396 (mm) REVERT: J 55 ILE cc_start: 0.9325 (OUTLIER) cc_final: 0.9056 (tp) REVERT: J 74 TYR cc_start: 0.9371 (m-80) cc_final: 0.9001 (m-80) REVERT: J 85 LYS cc_start: 0.9594 (mtpp) cc_final: 0.9113 (mtmm) REVERT: J 91 GLU cc_start: 0.9218 (mt-10) cc_final: 0.8770 (mt-10) REVERT: J 92 MET cc_start: 0.9520 (tpp) cc_final: 0.8836 (tpt) REVERT: J 120 ARG cc_start: 0.9505 (mtt-85) cc_final: 0.9276 (mtt90) REVERT: J 122 LEU cc_start: 0.9548 (tp) cc_final: 0.9344 (tp) REVERT: K 1 MET cc_start: 0.9053 (mmm) cc_final: 0.8710 (tpp) REVERT: K 3 GLN cc_start: 0.7364 (mp10) cc_final: 0.6903 (mp10) REVERT: K 7 MET cc_start: 0.8524 (mmm) cc_final: 0.6879 (mmm) REVERT: K 18 ARG cc_start: 0.9086 (mtm110) cc_final: 0.8830 (mmm160) REVERT: K 19 VAL cc_start: 0.9358 (OUTLIER) cc_final: 0.8911 (p) REVERT: K 20 MET cc_start: 0.9429 (ttp) cc_final: 0.8924 (mmm) REVERT: K 23 LYS cc_start: 0.8742 (ttmm) cc_final: 0.8309 (ttmm) REVERT: K 25 LEU cc_start: 0.8889 (mt) cc_final: 0.8496 (mt) REVERT: K 44 LYS cc_start: 0.9502 (mmtm) cc_final: 0.9192 (mmtt) REVERT: K 107 LEU cc_start: 0.9485 (tp) cc_final: 0.9281 (tp) REVERT: K 108 ARG cc_start: 0.8650 (tpt90) cc_final: 0.8434 (tpt90) REVERT: L 27 LEU cc_start: 0.9587 (pp) cc_final: 0.9223 (pp) REVERT: L 39 LYS cc_start: 0.9347 (mtpt) cc_final: 0.8860 (pttm) REVERT: L 58 TYR cc_start: 0.8977 (p90) cc_final: 0.8470 (p90) REVERT: L 104 GLN cc_start: 0.9140 (mm110) cc_final: 0.8933 (mm-40) REVERT: L 105 ILE cc_start: 0.9526 (mp) cc_final: 0.9309 (mp) REVERT: M 17 ASN cc_start: 0.7986 (t0) cc_final: 0.7183 (t0) REVERT: M 90 GLU cc_start: 0.8820 (mm-30) cc_final: 0.8229 (mt-10) REVERT: M 97 GLN cc_start: 0.7111 (mm-40) cc_final: 0.6398 (mm110) REVERT: M 100 LYS cc_start: 0.9050 (tptp) cc_final: 0.8764 (tppt) REVERT: M 103 TYR cc_start: 0.9103 (m-80) cc_final: 0.8883 (m-10) REVERT: M 105 MET cc_start: 0.6924 (tpt) cc_final: 0.6375 (tpt) REVERT: M 110 GLU cc_start: 0.9314 (pm20) cc_final: 0.9003 (pm20) REVERT: M 111 GLU cc_start: 0.9040 (pm20) cc_final: 0.8780 (pm20) REVERT: N 18 GLN cc_start: 0.9476 (tt0) cc_final: 0.9248 (tm-30) REVERT: N 24 MET cc_start: 0.9642 (ttp) cc_final: 0.9236 (ttm) REVERT: N 27 SER cc_start: 0.9598 (m) cc_final: 0.9338 (t) REVERT: N 32 GLU cc_start: 0.9218 (mt-10) cc_final: 0.8554 (tm-30) REVERT: N 34 ILE cc_start: 0.9678 (OUTLIER) cc_final: 0.9452 (mt) REVERT: N 43 GLU cc_start: 0.9003 (tp30) cc_final: 0.8109 (tp30) REVERT: N 44 LEU cc_start: 0.9650 (tp) cc_final: 0.9412 (tp) REVERT: N 49 GLU cc_start: 0.8507 (mm-30) cc_final: 0.7716 (mm-30) REVERT: N 72 ASP cc_start: 0.9128 (t70) cc_final: 0.8520 (t70) REVERT: N 73 ASN cc_start: 0.9455 (m-40) cc_final: 0.9000 (t0) REVERT: N 75 ILE cc_start: 0.9792 (mm) cc_final: 0.9529 (mm) REVERT: N 78 LYS cc_start: 0.9429 (ttpt) cc_final: 0.8935 (ttpt) REVERT: N 94 TYR cc_start: 0.9174 (m-80) cc_final: 0.7733 (m-80) REVERT: N 110 MET cc_start: 0.8879 (mmm) cc_final: 0.8676 (mmm) REVERT: O 12 THR cc_start: 0.9634 (m) cc_final: 0.9392 (p) REVERT: O 76 LYS cc_start: 0.9797 (tttt) cc_final: 0.9422 (ptpp) REVERT: O 85 LYS cc_start: 0.9608 (mmtm) cc_final: 0.9359 (mmtm) REVERT: O 98 GLN cc_start: 0.9130 (tp-100) cc_final: 0.8700 (tm-30) REVERT: O 103 VAL cc_start: 0.9316 (OUTLIER) cc_final: 0.9028 (p) REVERT: O 115 LEU cc_start: 0.9484 (tp) cc_final: 0.9068 (tp) REVERT: P 10 GLU cc_start: 0.9082 (pp20) cc_final: 0.8688 (pm20) REVERT: P 26 GLU cc_start: 0.7781 (tp30) cc_final: 0.7562 (tp30) REVERT: P 40 GLN cc_start: 0.9245 (tt0) cc_final: 0.8944 (tm-30) REVERT: P 42 PHE cc_start: 0.8865 (t80) cc_final: 0.8408 (t80) REVERT: P 55 HIS cc_start: 0.9111 (m-70) cc_final: 0.8429 (m170) REVERT: P 60 VAL cc_start: 0.9655 (t) cc_final: 0.9236 (p) REVERT: P 73 PHE cc_start: 0.9160 (m-80) cc_final: 0.8251 (m-10) REVERT: P 99 LEU cc_start: 0.9468 (tt) cc_final: 0.9252 (tt) REVERT: Q 18 LYS cc_start: 0.9566 (mmtt) cc_final: 0.9350 (mmtt) REVERT: Q 23 TYR cc_start: 0.8717 (m-10) cc_final: 0.7847 (m-80) REVERT: Q 51 GLN cc_start: 0.8876 (mt0) cc_final: 0.8149 (mt0) REVERT: Q 55 GLN cc_start: 0.9346 (mt0) cc_final: 0.9097 (mt0) REVERT: Q 58 GLN cc_start: 0.8940 (pp30) cc_final: 0.8649 (tm-30) REVERT: Q 60 TRP cc_start: 0.9572 (m-10) cc_final: 0.8724 (m-90) REVERT: Q 88 GLU cc_start: 0.8546 (mp0) cc_final: 0.8286 (mp0) REVERT: R 13 ARG cc_start: 0.9068 (ttt-90) cc_final: 0.8801 (ttt-90) REVERT: R 18 GLN cc_start: 0.9320 (pt0) cc_final: 0.8976 (pt0) REVERT: R 39 LEU cc_start: 0.9612 (tp) cc_final: 0.9335 (tt) REVERT: R 46 GLU cc_start: 0.7627 (tm-30) cc_final: 0.6973 (tm-30) REVERT: R 79 ARG cc_start: 0.8785 (ptp90) cc_final: 0.8446 (ptp90) REVERT: R 83 TYR cc_start: 0.9564 (t80) cc_final: 0.9127 (t80) REVERT: R 84 ARG cc_start: 0.8752 (ptt-90) cc_final: 0.8508 (ptt-90) REVERT: S 52 GLU cc_start: 0.9005 (pt0) cc_final: 0.8700 (pp20) REVERT: S 67 ASP cc_start: 0.9091 (m-30) cc_final: 0.8611 (p0) REVERT: S 77 ASP cc_start: 0.9067 (m-30) cc_final: 0.8808 (m-30) REVERT: S 84 ARG cc_start: 0.9040 (mmt-90) cc_final: 0.8599 (mmt90) REVERT: S 86 MET cc_start: 0.9338 (tpt) cc_final: 0.9116 (tpp) REVERT: S 90 LYS cc_start: 0.9637 (mmtp) cc_final: 0.9156 (mttt) REVERT: T 1 MET cc_start: 0.4336 (ptm) cc_final: 0.2824 (mmt) REVERT: T 25 GLU cc_start: 0.8892 (pt0) cc_final: 0.8522 (pp20) REVERT: T 54 GLU cc_start: 0.8539 (pt0) cc_final: 0.7745 (pm20) REVERT: T 68 LYS cc_start: 0.9137 (mmtm) cc_final: 0.8770 (mmmm) REVERT: T 76 ARG cc_start: 0.9126 (mtp85) cc_final: 0.8755 (mtp85) REVERT: T 77 ARG cc_start: 0.9050 (mmt90) cc_final: 0.8740 (mmm-85) REVERT: T 78 SER cc_start: 0.8701 (m) cc_final: 0.8453 (m) REVERT: U 40 LEU cc_start: 0.9290 (mt) cc_final: 0.8569 (mm) REVERT: U 61 GLU cc_start: 0.9147 (mp0) cc_final: 0.8152 (mm-30) REVERT: U 72 PHE cc_start: 0.9184 (t80) cc_final: 0.8980 (t80) REVERT: V 5 ASN cc_start: 0.9361 (m-40) cc_final: 0.8994 (t0) REVERT: V 46 LYS cc_start: 0.9669 (mtpp) cc_final: 0.9360 (mtmm) REVERT: V 51 GLN cc_start: 0.9199 (pt0) cc_final: 0.8653 (pt0) REVERT: V 53 LYS cc_start: 0.8259 (OUTLIER) cc_final: 0.7644 (ptmm) REVERT: V 59 GLU cc_start: 0.9376 (tm-30) cc_final: 0.9131 (tm-30) REVERT: V 71 LYS cc_start: 0.9584 (mmmm) cc_final: 0.9340 (mmmt) REVERT: V 78 GLN cc_start: 0.9287 (mt0) cc_final: 0.8833 (pt0) REVERT: V 88 HIS cc_start: 0.8095 (t-90) cc_final: 0.7597 (t-90) REVERT: W 11 ASP cc_start: 0.9261 (t70) cc_final: 0.8892 (t0) REVERT: W 13 GLU cc_start: 0.9085 (tt0) cc_final: 0.8809 (tt0) REVERT: W 16 ARG cc_start: 0.9449 (mmt-90) cc_final: 0.8846 (mtt90) REVERT: W 20 LYS cc_start: 0.9734 (mmtp) cc_final: 0.9371 (mtpp) REVERT: W 37 ARG cc_start: 0.8542 (tpp-160) cc_final: 0.8050 (tpp-160) REVERT: W 40 LYS cc_start: 0.9699 (mttt) cc_final: 0.9308 (mmtm) REVERT: W 46 ASN cc_start: 0.9641 (m-40) cc_final: 0.9412 (m-40) REVERT: W 75 PHE cc_start: 0.9272 (m-80) cc_final: 0.9026 (m-10) REVERT: X 17 ARG cc_start: 0.9012 (mmt90) cc_final: 0.8792 (tpp80) REVERT: X 24 THR cc_start: 0.9456 (m) cc_final: 0.9232 (p) REVERT: X 36 ARG cc_start: 0.9455 (mtp85) cc_final: 0.9219 (mtp85) REVERT: X 44 ARG cc_start: 0.8939 (ptm160) cc_final: 0.8359 (ptm160) REVERT: X 45 PHE cc_start: 0.8794 (m-10) cc_final: 0.8407 (m-10) REVERT: X 49 ARG cc_start: 0.8901 (ttt180) cc_final: 0.8594 (ttt180) REVERT: X 64 ASP cc_start: 0.9707 (p0) cc_final: 0.9474 (p0) REVERT: X 69 GLU cc_start: 0.9657 (mm-30) cc_final: 0.9389 (mm-30) REVERT: Y 25 GLN cc_start: 0.9382 (tp40) cc_final: 0.9152 (tp40) REVERT: Z 5 LYS cc_start: 0.9092 (mmmm) cc_final: 0.8753 (mmmm) REVERT: Z 18 LYS cc_start: 0.9337 (mtpp) cc_final: 0.9116 (mtpp) REVERT: Z 30 ARG cc_start: 0.8998 (ptt-90) cc_final: 0.8672 (mtm110) REVERT: 0 4 GLN cc_start: 0.9171 (tp40) cc_final: 0.8959 (tp40) REVERT: 0 11 LYS cc_start: 0.9439 (mmmm) cc_final: 0.9144 (mmtm) REVERT: 0 19 ASP cc_start: 0.9371 (m-30) cc_final: 0.9153 (m-30) REVERT: 0 31 LYS cc_start: 0.9237 (tttt) cc_final: 0.8990 (mmtm) REVERT: 1 9 LYS cc_start: 0.7447 (ttpt) cc_final: 0.6795 (mttp) REVERT: 1 32 LYS cc_start: 0.8903 (ptmt) cc_final: 0.8681 (ttmm) REVERT: 1 33 LEU cc_start: 0.8011 (mt) cc_final: 0.7641 (tp) REVERT: 1 35 LEU cc_start: 0.8767 (tt) cc_final: 0.8307 (tt) REVERT: 2 3 ARG cc_start: 0.7543 (tpp-160) cc_final: 0.6036 (tpp-160) REVERT: 2 4 THR cc_start: 0.8447 (p) cc_final: 0.7938 (p) REVERT: 2 6 GLN cc_start: 0.9257 (mm-40) cc_final: 0.8718 (mm-40) REVERT: 2 8 SER cc_start: 0.9086 (t) cc_final: 0.8683 (p) REVERT: 2 13 ASN cc_start: 0.8743 (m-40) cc_final: 0.8054 (t0) REVERT: 2 28 ARG cc_start: 0.8275 (ttm110) cc_final: 0.7963 (ttm110) REVERT: 3 2 LYS cc_start: 0.8120 (ptpt) cc_final: 0.7742 (ptmt) REVERT: 3 5 THR cc_start: 0.9289 (m) cc_final: 0.8858 (t) REVERT: 3 15 LYS cc_start: 0.8981 (tppp) cc_final: 0.8488 (tppt) REVERT: 3 46 LYS cc_start: 0.8437 (mmmt) cc_final: 0.8216 (mmmt) REVERT: 4 9 LYS cc_start: 0.9120 (mtmt) cc_final: 0.8867 (tttm) REVERT: 4 35 GLN cc_start: 0.8570 (pm20) cc_final: 0.8361 (pm20) REVERT: 5 1 MET cc_start: 0.3682 (tpt) cc_final: 0.2380 (tmm) REVERT: 5 40 GLU cc_start: 0.4973 (OUTLIER) cc_final: 0.4538 (mp0) REVERT: 5 123 ILE cc_start: 0.7704 (OUTLIER) cc_final: 0.7424 (tt) REVERT: b 35 ASN cc_start: 0.8959 (t0) cc_final: 0.8655 (t0) REVERT: b 44 LYS cc_start: 0.9180 (OUTLIER) cc_final: 0.8800 (mmtm) REVERT: b 62 ARG cc_start: 0.9264 (ttm110) cc_final: 0.8931 (ttm110) REVERT: b 66 ILE cc_start: 0.8755 (mm) cc_final: 0.8028 (mm) REVERT: b 88 GLN cc_start: 0.8242 (mm-40) cc_final: 0.7886 (mp10) REVERT: b 93 HIS cc_start: 0.7876 (m90) cc_final: 0.7588 (m-70) REVERT: b 95 TRP cc_start: 0.8138 (t60) cc_final: 0.6527 (t60) REVERT: b 107 ARG cc_start: 0.9448 (ttp-170) cc_final: 0.9150 (mtm110) REVERT: b 117 GLU cc_start: 0.8727 (pp20) cc_final: 0.8388 (pp20) REVERT: b 136 ARG cc_start: 0.9160 (mmm-85) cc_final: 0.8777 (mmm-85) REVERT: b 163 ILE cc_start: 0.8563 (tp) cc_final: 0.8333 (tp) REVERT: b 167 HIS cc_start: 0.8693 (t-170) cc_final: 0.8455 (t-170) REVERT: b 173 LYS cc_start: 0.9166 (tttt) cc_final: 0.8875 (tptp) REVERT: b 174 GLU cc_start: 0.8191 (tt0) cc_final: 0.7609 (tt0) REVERT: b 177 ASN cc_start: 0.8956 (m-40) cc_final: 0.8263 (m110) REVERT: b 198 VAL cc_start: 0.9485 (p) cc_final: 0.9249 (t) REVERT: b 202 ASN cc_start: 0.8359 (t160) cc_final: 0.7713 (t0) REVERT: b 206 ILE cc_start: 0.8947 (pt) cc_final: 0.8563 (mm) REVERT: c 11 LEU cc_start: 0.9289 (mt) cc_final: 0.9065 (mt) REVERT: c 18 ASN cc_start: 0.8661 (m-40) cc_final: 0.8250 (m110) REVERT: c 26 LYS cc_start: 0.9240 (mttp) cc_final: 0.8845 (mmtp) REVERT: c 28 PHE cc_start: 0.9174 (t80) cc_final: 0.8878 (t80) REVERT: c 33 ASP cc_start: 0.9103 (m-30) cc_final: 0.8847 (t0) REVERT: c 66 THR cc_start: 0.8866 (m) cc_final: 0.8588 (p) REVERT: c 71 ARG cc_start: 0.9182 (mtt180) cc_final: 0.8884 (mtp180) REVERT: c 104 GLU cc_start: 0.7381 (tt0) cc_final: 0.6703 (tm-30) REVERT: c 109 GLU cc_start: 0.9370 (mm-30) cc_final: 0.8834 (mt-10) REVERT: c 111 ASP cc_start: 0.8871 (t0) cc_final: 0.8324 (t0) REVERT: c 114 LEU cc_start: 0.9704 (mt) cc_final: 0.9499 (mm) REVERT: c 129 PHE cc_start: 0.9353 (p90) cc_final: 0.8792 (p90) REVERT: c 139 ASN cc_start: 0.9252 (m-40) cc_final: 0.8912 (m110) REVERT: c 151 GLU cc_start: 0.8802 (tt0) cc_final: 0.8452 (tp30) REVERT: c 153 SER cc_start: 0.8821 (m) cc_final: 0.8205 (p) REVERT: c 160 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8524 (mm-30) REVERT: c 176 THR cc_start: 0.9555 (m) cc_final: 0.9342 (p) REVERT: c 177 LEU cc_start: 0.9548 (mt) cc_final: 0.9348 (mt) REVERT: d 54 LEU cc_start: 0.9689 (OUTLIER) cc_final: 0.9476 (tt) REVERT: d 81 LEU cc_start: 0.9079 (mt) cc_final: 0.8785 (mm) REVERT: d 139 ASN cc_start: 0.9501 (t0) cc_final: 0.8944 (p0) REVERT: d 140 ASP cc_start: 0.8827 (p0) cc_final: 0.8544 (p0) REVERT: e 10 LEU cc_start: 0.9194 (mt) cc_final: 0.8797 (mt) REVERT: e 13 LYS cc_start: 0.8895 (OUTLIER) cc_final: 0.8510 (ptmm) REVERT: e 42 ASN cc_start: 0.9190 (t0) cc_final: 0.8969 (p0) REVERT: e 47 PHE cc_start: 0.9100 (p90) cc_final: 0.8695 (p90) REVERT: e 51 LYS cc_start: 0.8934 (ttpt) cc_final: 0.8566 (ttpt) REVERT: e 60 GLN cc_start: 0.9312 (mm-40) cc_final: 0.9069 (mm-40) REVERT: e 63 MET cc_start: 0.9213 (mmt) cc_final: 0.8866 (mmm) REVERT: e 69 ASN cc_start: 0.9253 (t0) cc_final: 0.8646 (t0) REVERT: e 70 MET cc_start: 0.7791 (mtm) cc_final: 0.7295 (mtp) REVERT: e 96 GLN cc_start: 0.9312 (tt0) cc_final: 0.9075 (tm-30) REVERT: e 105 ILE cc_start: 0.9246 (OUTLIER) cc_final: 0.8973 (mp) REVERT: e 111 ARG cc_start: 0.8920 (ttp80) cc_final: 0.8711 (ttp80) REVERT: e 115 GLU cc_start: 0.9325 (pp20) cc_final: 0.9049 (pp20) REVERT: e 123 LEU cc_start: 0.9174 (mt) cc_final: 0.8602 (mt) REVERT: e 131 ASN cc_start: 0.8043 (t0) cc_final: 0.7538 (t0) REVERT: e 134 ASN cc_start: 0.9074 (m-40) cc_final: 0.8713 (m-40) REVERT: e 144 GLU cc_start: 0.9459 (tm-30) cc_final: 0.8904 (tm-30) REVERT: e 156 ARG cc_start: 0.7162 (OUTLIER) cc_final: 0.6531 (ttp80) REVERT: f 13 ASP cc_start: 0.9418 (p0) cc_final: 0.9051 (p0) REVERT: f 56 LYS cc_start: 0.9152 (mttt) cc_final: 0.8770 (tptp) REVERT: f 59 TYR cc_start: 0.8927 (m-10) cc_final: 0.8641 (m-80) REVERT: f 62 MET cc_start: 0.8657 (mmm) cc_final: 0.8226 (mmm) REVERT: f 76 THR cc_start: 0.9099 (p) cc_final: 0.8550 (p) REVERT: f 79 ARG cc_start: 0.8708 (ttp80) cc_final: 0.7901 (ptt90) REVERT: f 80 PHE cc_start: 0.9023 (m-10) cc_final: 0.8781 (m-80) REVERT: f 81 ASN cc_start: 0.8571 (t0) cc_final: 0.8239 (t0) REVERT: g 30 MET cc_start: 0.8164 (ttp) cc_final: 0.7857 (ttp) REVERT: g 51 GLN cc_start: 0.9200 (tm-30) cc_final: 0.8905 (pp30) REVERT: g 73 GLU cc_start: 0.9320 (pt0) cc_final: 0.9050 (pm20) REVERT: g 115 MET cc_start: 0.9004 (tpt) cc_final: 0.8757 (tpt) REVERT: g 122 GLU cc_start: 0.9189 (mm-30) cc_final: 0.8623 (mm-30) REVERT: g 150 PHE cc_start: 0.8737 (m-80) cc_final: 0.6371 (m-80) REVERT: h 40 LYS cc_start: 0.9434 (tmtm) cc_final: 0.9197 (tptt) REVERT: h 59 GLU cc_start: 0.8264 (mp0) cc_final: 0.7339 (mp0) REVERT: h 63 LYS cc_start: 0.8607 (mtpm) cc_final: 0.7714 (mtpt) REVERT: h 84 ILE cc_start: 0.9471 (mm) cc_final: 0.9122 (tp) REVERT: h 91 LEU cc_start: 0.9202 (mt) cc_final: 0.8998 (mt) REVERT: i 27 ILE cc_start: 0.8488 (mp) cc_final: 0.7277 (mp) REVERT: i 45 MET cc_start: 0.9304 (tmm) cc_final: 0.9018 (tmm) REVERT: i 49 GLN cc_start: 0.9551 (tt0) cc_final: 0.8967 (tm-30) REVERT: i 52 GLU cc_start: 0.9180 (mm-30) cc_final: 0.8693 (mp0) REVERT: i 62 LEU cc_start: 0.9367 (OUTLIER) cc_final: 0.9083 (pp) REVERT: i 102 PHE cc_start: 0.8525 (m-80) cc_final: 0.7425 (m-80) REVERT: i 128 LYS cc_start: 0.9358 (ttmm) cc_final: 0.8658 (ttpp) REVERT: j 10 LEU cc_start: 0.8722 (OUTLIER) cc_final: 0.8419 (mp) REVERT: j 42 LEU cc_start: 0.8325 (mt) cc_final: 0.7999 (mt) REVERT: j 45 ARG cc_start: 0.8439 (tpt-90) cc_final: 0.8078 (tpt-90) REVERT: k 37 GLN cc_start: 0.9212 (mp10) cc_final: 0.8931 (tm-30) REVERT: k 55 ARG cc_start: 0.9033 (mtm-85) cc_final: 0.8644 (mmm-85) REVERT: k 63 GLN cc_start: 0.9575 (tt0) cc_final: 0.8994 (tm-30) REVERT: k 67 GLU cc_start: 0.8871 (mm-30) cc_final: 0.7976 (mm-30) REVERT: k 69 CYS cc_start: 0.9219 (t) cc_final: 0.8748 (t) REVERT: k 74 LYS cc_start: 0.8836 (mmmt) cc_final: 0.8591 (mmmt) REVERT: k 75 GLU cc_start: 0.9172 (pm20) cc_final: 0.8952 (pm20) REVERT: k 79 LYS cc_start: 0.9694 (mmmt) cc_final: 0.9401 (mmmm) REVERT: k 82 GLU cc_start: 0.9279 (mm-30) cc_final: 0.8978 (mm-30) REVERT: k 93 GLU cc_start: 0.8652 (tm-30) cc_final: 0.8215 (tm-30) REVERT: l 38 THR cc_start: 0.9266 (p) cc_final: 0.8999 (t) REVERT: l 50 LYS cc_start: 0.8684 (mttp) cc_final: 0.8465 (mttp) REVERT: l 53 ARG cc_start: 0.9321 (tpp80) cc_final: 0.8921 (mmm-85) REVERT: l 63 THR cc_start: 0.9352 (t) cc_final: 0.8942 (t) REVERT: l 66 ILE cc_start: 0.9381 (mt) cc_final: 0.9142 (mp) REVERT: l 109 ARG cc_start: 0.9330 (mmm-85) cc_final: 0.9100 (mmm-85) REVERT: m 10 ASP cc_start: 0.8387 (t0) cc_final: 0.8097 (t0) REVERT: m 40 GLU cc_start: 0.9035 (pt0) cc_final: 0.8465 (mp0) REVERT: m 68 LEU cc_start: 0.8829 (tp) cc_final: 0.8092 (tp) REVERT: m 72 ILE cc_start: 0.9783 (pt) cc_final: 0.9338 (pt) REVERT: m 79 LEU cc_start: 0.9783 (mt) cc_final: 0.9492 (tp) REVERT: m 85 TYR cc_start: 0.9128 (t80) cc_final: 0.8863 (t80) REVERT: m 88 LEU cc_start: 0.9656 (tp) cc_final: 0.8762 (tp) REVERT: m 92 ARG cc_start: 0.9441 (mtp85) cc_final: 0.8977 (ptp-170) REVERT: m 111 PRO cc_start: 0.8749 (Cg_exo) cc_final: 0.8535 (Cg_endo) REVERT: n 3 GLN cc_start: 0.8224 (mp10) cc_final: 0.8001 (mp10) REVERT: n 4 SER cc_start: 0.9362 (p) cc_final: 0.9105 (t) REVERT: n 5 MET cc_start: 0.9006 (mmm) cc_final: 0.8581 (mtt) REVERT: n 76 LYS cc_start: 0.9110 (tptm) cc_final: 0.8612 (tppt) REVERT: n 77 PHE cc_start: 0.9566 (m-80) cc_final: 0.9319 (m-10) REVERT: n 86 GLU cc_start: 0.9548 (tp30) cc_final: 0.9331 (tp30) REVERT: n 89 MET cc_start: 0.8106 (mmm) cc_final: 0.7369 (mmm) REVERT: o 27 GLN cc_start: 0.9133 (mt0) cc_final: 0.8890 (mp10) REVERT: o 31 LEU cc_start: 0.9534 (mt) cc_final: 0.9180 (mm) REVERT: p 3 THR cc_start: 0.8680 (t) cc_final: 0.8308 (m) REVERT: p 26 ASN cc_start: 0.9334 (m-40) cc_final: 0.8645 (m110) REVERT: p 38 PHE cc_start: 0.8704 (p90) cc_final: 0.8488 (p90) REVERT: p 52 LEU cc_start: 0.9506 (tp) cc_final: 0.9258 (tt) REVERT: q 7 LEU cc_start: 0.8849 (mp) cc_final: 0.8643 (tp) REVERT: q 8 GLN cc_start: 0.8241 (mm-40) cc_final: 0.7799 (mm-40) REVERT: r 20 ILE cc_start: 0.8833 (mm) cc_final: 0.8539 (mt) REVERT: r 21 ASP cc_start: 0.7959 (t70) cc_final: 0.6992 (p0) REVERT: r 23 LYS cc_start: 0.9216 (mtmm) cc_final: 0.8747 (mtmm) REVERT: r 31 TYR cc_start: 0.9346 (m-80) cc_final: 0.9100 (m-80) REVERT: r 37 LYS cc_start: 0.9473 (mtpt) cc_final: 0.9054 (mtpp) REVERT: r 38 ILE cc_start: 0.9249 (mt) cc_final: 0.8964 (mp) REVERT: r 41 SER cc_start: 0.9073 (OUTLIER) cc_final: 0.8831 (m) REVERT: r 54 LEU cc_start: 0.9798 (tp) cc_final: 0.9520 (mt) REVERT: r 56 ARG cc_start: 0.8915 (mmm-85) cc_final: 0.8681 (mmm160) REVERT: r 59 LYS cc_start: 0.9677 (mtmm) cc_final: 0.9228 (ptmt) REVERT: r 62 ARG cc_start: 0.8977 (mtt180) cc_final: 0.8554 (mtp180) REVERT: r 69 TYR cc_start: 0.8083 (m-80) cc_final: 0.7729 (m-10) REVERT: s 9 PHE cc_start: 0.8550 (t80) cc_final: 0.8339 (t80) REVERT: s 19 GLU cc_start: 0.9610 (mm-30) cc_final: 0.9375 (pt0) REVERT: s 40 PHE cc_start: 0.7646 (OUTLIER) cc_final: 0.7039 (m-10) REVERT: s 43 MET cc_start: 0.8762 (mtp) cc_final: 0.8310 (mtp) REVERT: s 60 PHE cc_start: 0.9037 (t80) cc_final: 0.8831 (t80) REVERT: s 62 THR cc_start: 0.9188 (OUTLIER) cc_final: 0.8925 (m) REVERT: t 14 GLU cc_start: 0.9298 (mm-30) cc_final: 0.9022 (mm-30) REVERT: t 28 ARG cc_start: 0.9351 (ptp-170) cc_final: 0.9015 (ptm160) REVERT: t 47 GLN cc_start: 0.9617 (tp-100) cc_final: 0.9289 (tp-100) REVERT: t 67 HIS cc_start: 0.7627 (t-90) cc_final: 0.7198 (t-90) REVERT: t 83 ASN cc_start: 0.9471 (t0) cc_final: 0.9179 (m110) REVERT: u 9 GLU cc_start: 0.8381 (mp0) cc_final: 0.8090 (tm-30) REVERT: u 18 PHE cc_start: 0.8043 (t80) cc_final: 0.7129 (t80) REVERT: u 35 GLU cc_start: 0.8105 (tp30) cc_final: 0.7894 (tp30) REVERT: v 108 GLU cc_start: 0.9027 (tp30) cc_final: 0.8783 (tp30) REVERT: v 110 ASN cc_start: 0.6770 (m-40) cc_final: 0.6442 (p0) REVERT: v 112 PHE cc_start: 0.8405 (m-80) cc_final: 0.8018 (m-80) REVERT: v 113 LEU cc_start: 0.9097 (mt) cc_final: 0.8749 (mt) REVERT: v 114 GLU cc_start: 0.8576 (mt-10) cc_final: 0.8208 (mp0) REVERT: v 161 GLU cc_start: 0.7362 (mt-10) cc_final: 0.6958 (mt-10) REVERT: v 197 HIS cc_start: 0.7315 (m-70) cc_final: 0.6957 (m-70) REVERT: v 269 LYS cc_start: 0.6346 (tttt) cc_final: 0.5794 (tttt) REVERT: v 282 GLU cc_start: 0.7073 (pp20) cc_final: 0.6719 (pp20) REVERT: v 286 ARG cc_start: 0.8896 (mtt180) cc_final: 0.8695 (mtm180) REVERT: v 295 ARG cc_start: 0.9146 (mtt180) cc_final: 0.8457 (mmt-90) REVERT: v 311 ASN cc_start: 0.9053 (t0) cc_final: 0.8453 (t0) REVERT: v 318 THR cc_start: 0.8160 (p) cc_final: 0.7693 (p) REVERT: v 319 ASP cc_start: 0.8827 (m-30) cc_final: 0.8435 (t70) REVERT: w 16 PHE cc_start: 0.7721 (m-80) cc_final: 0.7200 (m-80) REVERT: w 95 PHE cc_start: 0.8852 (OUTLIER) cc_final: 0.8601 (m-10) REVERT: w 127 MET cc_start: 0.9568 (mmm) cc_final: 0.9285 (mmm) REVERT: w 156 ASP cc_start: 0.8064 (OUTLIER) cc_final: 0.7660 (p0) REVERT: w 193 TYR cc_start: 0.8680 (t80) cc_final: 0.8403 (t80) REVERT: w 452 ARG cc_start: 0.8985 (mmm-85) cc_final: 0.8683 (mmm-85) REVERT: w 510 ASN cc_start: 0.9086 (m-40) cc_final: 0.8779 (t0) outliers start: 425 outliers final: 253 residues processed: 2548 average time/residue: 1.4927 time to fit residues: 6505.6815 Evaluate side-chains 2241 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 279 poor density : 1962 time to evaluate : 6.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 13 ARG Chi-restraints excluded: chain C residue 15 VAL Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 48 ILE Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 67 LYS Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 76 VAL Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 124 LYS Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 175 LEU Chi-restraints excluded: chain C residue 182 LYS Chi-restraints excluded: chain C residue 186 ASP Chi-restraints excluded: chain C residue 203 VAL Chi-restraints excluded: chain C residue 224 MET Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 266 ILE Chi-restraints excluded: chain C residue 269 ARG Chi-restraints excluded: chain D residue 5 VAL Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 59 ARG Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 74 GLU Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 112 THR Chi-restraints excluded: chain D residue 150 GLN Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 174 SER Chi-restraints excluded: chain D residue 185 ASN Chi-restraints excluded: chain D residue 197 THR Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 136 GLN Chi-restraints excluded: chain E residue 152 GLU Chi-restraints excluded: chain F residue 17 THR Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 84 ILE Chi-restraints excluded: chain F residue 90 LEU Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain F residue 136 ILE Chi-restraints excluded: chain F residue 140 ILE Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain F residue 176 PHE Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain G residue 133 LYS Chi-restraints excluded: chain G residue 146 ASP Chi-restraints excluded: chain G residue 161 VAL Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 54 LEU Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 65 SER Chi-restraints excluded: chain I residue 104 GLN Chi-restraints excluded: chain I residue 121 ILE Chi-restraints excluded: chain J residue 9 GLU Chi-restraints excluded: chain J residue 11 VAL Chi-restraints excluded: chain J residue 44 TYR Chi-restraints excluded: chain J residue 45 THR Chi-restraints excluded: chain J residue 55 ILE Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain J residue 130 HIS Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain K residue 19 VAL Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 63 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain K residue 121 GLU Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 118 THR 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 7 THR Chi-restraints excluded: chain M residue 89 VAL Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 95 THR Chi-restraints excluded: chain N residue 106 ASP Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 46 GLU Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 49 ILE Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 84 SER Chi-restraints excluded: chain P residue 87 ARG Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 66 HIS Chi-restraints excluded: chain R residue 98 ILE Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 55 ILE Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 85 ILE Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain T residue 92 ASN Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain V residue 44 HIS Chi-restraints excluded: chain V residue 53 LYS Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 49 ASP Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain 0 residue 21 LEU Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 26 SER Chi-restraints excluded: chain 2 residue 9 VAL Chi-restraints excluded: chain 3 residue 30 HIS Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 4 residue 13 ASN Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain 5 residue 8 LYS Chi-restraints excluded: chain 5 residue 40 GLU Chi-restraints excluded: chain 5 residue 57 ASN Chi-restraints excluded: chain 5 residue 60 LEU Chi-restraints excluded: chain 5 residue 123 ILE Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 44 LYS Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 105 THR Chi-restraints excluded: chain b residue 106 VAL Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 137 THR Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 175 HIS Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 93 LEU Chi-restraints excluded: chain d residue 143 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain e residue 13 LYS Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 80 LEU Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain e residue 156 ARG Chi-restraints excluded: chain f residue 18 VAL Chi-restraints excluded: chain f residue 35 LYS Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain f residue 82 ASP Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 49 LEU Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain g residue 138 GLU Chi-restraints excluded: chain h residue 54 THR 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 33 SER Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain i residue 62 LEU Chi-restraints excluded: chain j residue 10 LEU Chi-restraints excluded: chain j residue 36 VAL Chi-restraints excluded: chain j residue 53 ILE Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 78 ILE Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain l residue 2 THR Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 52 CYS Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 62 VAL Chi-restraints excluded: chain l residue 86 VAL Chi-restraints excluded: chain l residue 103 CYS Chi-restraints excluded: chain l residue 111 GLN Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 19 THR Chi-restraints excluded: chain m residue 101 THR Chi-restraints excluded: chain n residue 13 VAL Chi-restraints excluded: chain n residue 54 ASP Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain n residue 62 ASN Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 65 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 67 ILE Chi-restraints excluded: chain q residue 60 ILE Chi-restraints excluded: chain q residue 69 THR Chi-restraints excluded: chain r residue 28 LEU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain s residue 40 PHE Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain t residue 13 SER Chi-restraints excluded: chain t residue 24 ARG Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 12 ASP Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 201 CYS Chi-restraints excluded: chain v residue 211 ASP Chi-restraints excluded: chain v residue 224 ILE Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 235 GLN Chi-restraints excluded: chain v residue 236 HIS Chi-restraints excluded: chain v residue 238 ASN Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 266 ASN Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 278 ILE Chi-restraints excluded: chain v residue 331 GLU Chi-restraints excluded: chain v residue 339 MET Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 94 ASP Chi-restraints excluded: chain w residue 95 PHE Chi-restraints excluded: chain w residue 156 ASP Chi-restraints excluded: chain w residue 185 LEU Chi-restraints excluded: chain w residue 254 VAL Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 357 GLU Chi-restraints excluded: chain w residue 436 LEU Chi-restraints excluded: chain w residue 444 LEU Chi-restraints excluded: chain w residue 448 VAL Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1111 random chunks: chunk 560 optimal weight: 6.9990 chunk 313 optimal weight: 2.9990 chunk 839 optimal weight: 7.9990 chunk 687 optimal weight: 10.0000 chunk 278 optimal weight: 30.0000 chunk 1010 optimal weight: 5.9990 chunk 1091 optimal weight: 0.9980 chunk 900 optimal weight: 6.9990 chunk 1002 optimal weight: 6.9990 chunk 344 optimal weight: 9.9990 chunk 810 optimal weight: 10.0000 overall best weight: 4.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 242 HIS D 173 GLN E 41 GLN E 46 GLN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 104 GLN J 40 HIS ** J 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 82 ASN L 38 GLN L 54 GLN L 93 ASN ** M 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 38 GLN ** P 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 65 ASN S 15 GLN S 57 ASN T 48 GLN ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 75 GLN X 15 ASN ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 19 HIS ** 1 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 68 HIS c 138 GLN ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 60 GLN e 81 GLN f 52 ASN h 75 GLN ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 14 GLN l 95 HIS m 7 ASN m 104 ASN ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 18 GLN ** p 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 2 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 197 HIS v 235 GLN v 266 ASN v 296 ASN v 348 HIS ** w 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 411 GLN ** w 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8565 moved from start: 0.4707 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 164530 Z= 0.201 Angle : 0.617 15.817 245168 Z= 0.317 Chirality : 0.035 0.361 31209 Planarity : 0.005 0.066 13879 Dihedral : 23.730 177.967 79854 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 19.36 Ramachandran Plot: Outliers : 0.33 % Allowed : 8.16 % Favored : 91.51 % Rotamer: Outliers : 6.97 % Allowed : 23.77 % Favored : 69.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.29 % 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: -2.06 (0.10), residues: 6633 helix: -0.14 (0.11), residues: 2099 sheet: -1.48 (0.15), residues: 1134 loop : -2.15 (0.10), residues: 3400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP w 171 HIS 0.019 0.001 HIS c 189 PHE 0.047 0.002 PHE u 36 TYR 0.040 0.002 TYR w 100 ARG 0.011 0.001 ARG T 6 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2549 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 2172 time to evaluate : 7.140 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: C 33 LEU cc_start: 0.9275 (mt) cc_final: 0.9048 (mt) REVERT: C 59 GLN cc_start: 0.8516 (mt0) cc_final: 0.7974 (mt0) REVERT: C 63 ILE cc_start: 0.8839 (mt) cc_final: 0.8396 (mt) REVERT: C 67 LYS cc_start: 0.8851 (OUTLIER) cc_final: 0.8478 (mmmm) REVERT: C 78 GLU cc_start: 0.8788 (tm-30) cc_final: 0.8508 (tm-30) REVERT: C 81 GLU cc_start: 0.7737 (mm-30) cc_final: 0.7293 (mm-30) REVERT: C 83 ASP cc_start: 0.9336 (t0) cc_final: 0.8899 (t0) REVERT: C 94 LEU cc_start: 0.8798 (tp) cc_final: 0.8585 (mp) REVERT: C 109 LEU cc_start: 0.9339 (tp) cc_final: 0.9104 (tt) REVERT: C 114 GLN cc_start: 0.9529 (tt0) cc_final: 0.9158 (tm-30) REVERT: C 116 GLN cc_start: 0.8942 (tt0) cc_final: 0.8419 (tp-100) REVERT: C 131 MET cc_start: 0.7667 (mpp) cc_final: 0.7166 (mpp) REVERT: C 144 GLU cc_start: 0.8599 (mt-10) cc_final: 0.7688 (mt-10) REVERT: C 152 GLN cc_start: 0.8681 (mm-40) cc_final: 0.8341 (mm-40) REVERT: C 159 THR cc_start: 0.9344 (m) cc_final: 0.8955 (p) REVERT: C 162 GLN cc_start: 0.9361 (tt0) cc_final: 0.8861 (tm-30) REVERT: C 163 ILE cc_start: 0.9624 (mt) cc_final: 0.9221 (mm) REVERT: C 173 LEU cc_start: 0.9791 (mt) cc_final: 0.9486 (mm) REVERT: C 179 GLU cc_start: 0.8773 (mt-10) cc_final: 0.8409 (mm-30) REVERT: C 229 HIS cc_start: 0.8395 (t-90) cc_final: 0.7293 (t-90) REVERT: C 238 ASN cc_start: 0.9075 (m-40) cc_final: 0.8652 (m-40) REVERT: D 7 LYS cc_start: 0.9247 (ttmt) cc_final: 0.8972 (mppt) REVERT: D 28 GLU cc_start: 0.8825 (tm-30) cc_final: 0.7594 (tm-30) REVERT: D 36 GLN cc_start: 0.8488 (tm-30) cc_final: 0.8062 (tm-30) REVERT: D 64 GLU cc_start: 0.9456 (mt-10) cc_final: 0.9005 (mm-30) REVERT: D 84 LEU cc_start: 0.9512 (OUTLIER) cc_final: 0.9232 (mp) REVERT: D 90 PHE cc_start: 0.9187 (m-80) cc_final: 0.8928 (m-10) REVERT: D 96 ILE cc_start: 0.9623 (tp) cc_final: 0.9108 (tp) REVERT: D 118 PHE cc_start: 0.8974 (t80) cc_final: 0.8351 (t80) REVERT: D 126 ASN cc_start: 0.9405 (m-40) cc_final: 0.9062 (m-40) REVERT: D 165 MET cc_start: 0.9138 (ttm) cc_final: 0.8609 (ttm) REVERT: D 172 VAL cc_start: 0.9312 (t) cc_final: 0.9014 (p) REVERT: D 181 ASP cc_start: 0.8915 (t0) cc_final: 0.8507 (t0) REVERT: E 35 TYR cc_start: 0.8704 (t80) cc_final: 0.8490 (t80) REVERT: E 61 ARG cc_start: 0.8950 (ttp-110) cc_final: 0.8284 (ttp80) REVERT: E 74 LYS cc_start: 0.9385 (mtmt) cc_final: 0.8960 (mtpp) REVERT: E 94 GLN cc_start: 0.9374 (pt0) cc_final: 0.8713 (pt0) REVERT: E 111 GLU cc_start: 0.9361 (OUTLIER) cc_final: 0.8912 (tm-30) REVERT: E 115 GLN cc_start: 0.9626 (mm-40) cc_final: 0.9149 (mm110) REVERT: E 116 ASP cc_start: 0.9270 (m-30) cc_final: 0.8961 (t0) REVERT: E 164 LEU cc_start: 0.9324 (OUTLIER) cc_final: 0.8987 (tt) REVERT: E 179 SER cc_start: 0.9038 (OUTLIER) cc_final: 0.8818 (p) REVERT: E 184 ASP cc_start: 0.9015 (m-30) cc_final: 0.8634 (m-30) REVERT: F 16 MET cc_start: 0.9071 (mmp) cc_final: 0.8562 (mmm) REVERT: F 95 MET cc_start: 0.9262 (ttm) cc_final: 0.9007 (mtp) REVERT: F 129 MET cc_start: 0.9109 (tmm) cc_final: 0.8840 (tmm) REVERT: F 153 ILE cc_start: 0.9596 (mm) cc_final: 0.9299 (tp) REVERT: F 176 PHE cc_start: 0.7122 (OUTLIER) cc_final: 0.6635 (m-10) REVERT: G 34 ARG cc_start: 0.7856 (mmm-85) cc_final: 0.7394 (mmm-85) REVERT: G 74 MET cc_start: 0.8817 (ttm) cc_final: 0.8524 (ptm) REVERT: G 93 TYR cc_start: 0.8836 (m-80) cc_final: 0.8542 (m-80) REVERT: G 114 HIS cc_start: 0.8387 (t70) cc_final: 0.8163 (t-170) REVERT: G 154 GLU cc_start: 0.9268 (tt0) cc_final: 0.8914 (pt0) REVERT: G 166 GLU cc_start: 0.8832 (tt0) cc_final: 0.8080 (tm-30) REVERT: G 169 ARG cc_start: 0.8928 (mmp80) cc_final: 0.8464 (mmp80) REVERT: H 1 MET cc_start: 0.8757 (mmm) cc_final: 0.7865 (mmm) REVERT: H 25 TYR cc_start: 0.9333 (t80) cc_final: 0.9017 (t80) REVERT: H 53 GLU cc_start: 0.9107 (mp0) cc_final: 0.8596 (pm20) REVERT: H 60 GLU cc_start: 0.9547 (tp30) cc_final: 0.9065 (mm-30) REVERT: I 33 ASN cc_start: 0.7019 (t0) cc_final: 0.6374 (p0) REVERT: J 4 PHE cc_start: 0.9357 (t80) cc_final: 0.9141 (t80) REVERT: J 39 LYS cc_start: 0.8536 (mttt) cc_final: 0.8291 (mttt) REVERT: J 91 GLU cc_start: 0.9216 (mt-10) cc_final: 0.8717 (mt-10) REVERT: J 92 MET cc_start: 0.9549 (tpp) cc_final: 0.8685 (tpt) REVERT: J 95 ARG cc_start: 0.8948 (ttp80) cc_final: 0.8171 (tmm-80) REVERT: K 1 MET cc_start: 0.8992 (mmm) cc_final: 0.8664 (mmm) REVERT: K 7 MET cc_start: 0.8461 (mmm) cc_final: 0.7409 (mmm) REVERT: K 8 LEU cc_start: 0.9438 (mp) cc_final: 0.8861 (tp) REVERT: K 18 ARG cc_start: 0.9072 (mtm110) cc_final: 0.8398 (mtm110) REVERT: K 23 LYS cc_start: 0.8708 (ttmm) cc_final: 0.8220 (ttmm) REVERT: K 25 LEU cc_start: 0.8747 (mt) cc_final: 0.8212 (mt) REVERT: K 29 HIS cc_start: 0.8884 (OUTLIER) cc_final: 0.8675 (m-70) REVERT: K 44 LYS cc_start: 0.9458 (mmtm) cc_final: 0.9114 (mmtt) REVERT: K 58 LEU cc_start: 0.9583 (OUTLIER) cc_final: 0.9265 (pp) REVERT: K 59 LYS cc_start: 0.9477 (OUTLIER) cc_final: 0.9116 (mtmm) REVERT: K 87 LEU cc_start: 0.9366 (mt) cc_final: 0.9046 (mp) REVERT: K 112 PHE cc_start: 0.9566 (m-10) cc_final: 0.9364 (m-10) REVERT: L 17 LYS cc_start: 0.9537 (mtpt) cc_final: 0.9146 (ptmt) REVERT: L 27 LEU cc_start: 0.9565 (OUTLIER) cc_final: 0.9175 (pp) REVERT: L 55 MET cc_start: 0.9123 (tpt) cc_final: 0.8863 (tpp) REVERT: L 58 TYR cc_start: 0.8807 (p90) cc_final: 0.8268 (p90) REVERT: L 73 ILE cc_start: 0.9529 (pp) cc_final: 0.9278 (pp) REVERT: L 104 GLN cc_start: 0.8960 (mm110) cc_final: 0.8292 (mm-40) REVERT: L 136 GLU cc_start: 0.9194 (mm-30) cc_final: 0.8931 (mm-30) REVERT: M 11 LYS cc_start: 0.8479 (OUTLIER) cc_final: 0.8276 (mtpt) REVERT: M 17 ASN cc_start: 0.8140 (t0) cc_final: 0.7319 (t0) REVERT: M 26 VAL cc_start: 0.9063 (t) cc_final: 0.8831 (t) REVERT: M 33 LEU cc_start: 0.9125 (tp) cc_final: 0.8854 (tp) REVERT: M 45 GLN cc_start: 0.9619 (mt0) cc_final: 0.9368 (mt0) REVERT: M 75 GLU cc_start: 0.8481 (tp30) cc_final: 0.7571 (tp30) REVERT: M 90 GLU cc_start: 0.8776 (mm-30) cc_final: 0.8147 (mt-10) REVERT: M 92 TRP cc_start: 0.9414 (m100) cc_final: 0.8864 (m100) REVERT: M 97 GLN cc_start: 0.7301 (mm-40) cc_final: 0.7006 (mm110) REVERT: M 100 LYS cc_start: 0.9110 (tptp) cc_final: 0.8760 (tppt) REVERT: M 103 TYR cc_start: 0.9060 (m-80) cc_final: 0.8722 (m-10) REVERT: M 115 GLU cc_start: 0.9139 (mm-30) cc_final: 0.8477 (mm-30) REVERT: N 18 GLN cc_start: 0.9466 (tt0) cc_final: 0.9110 (tm-30) REVERT: N 24 MET cc_start: 0.9603 (ttp) cc_final: 0.9248 (ttm) REVERT: N 27 SER cc_start: 0.9662 (m) cc_final: 0.9378 (t) REVERT: N 32 GLU cc_start: 0.9066 (mt-10) cc_final: 0.7746 (tm-30) REVERT: N 34 ILE cc_start: 0.9684 (OUTLIER) cc_final: 0.9286 (mt) REVERT: N 43 GLU cc_start: 0.8971 (tp30) cc_final: 0.8006 (tp30) REVERT: N 49 GLU cc_start: 0.8550 (mm-30) cc_final: 0.7602 (mm-30) REVERT: N 72 ASP cc_start: 0.9095 (t70) cc_final: 0.8469 (t70) REVERT: N 73 ASN cc_start: 0.9433 (m-40) cc_final: 0.9070 (t0) REVERT: N 75 ILE cc_start: 0.9802 (mm) cc_final: 0.9532 (mm) REVERT: N 94 TYR cc_start: 0.9105 (m-80) cc_final: 0.7804 (m-80) REVERT: N 110 MET cc_start: 0.8827 (mmm) cc_final: 0.8603 (mmm) REVERT: N 114 GLU cc_start: 0.8452 (pm20) cc_final: 0.7709 (tt0) REVERT: O 98 GLN cc_start: 0.9103 (tp-100) cc_final: 0.8714 (tm-30) REVERT: O 103 VAL cc_start: 0.9280 (m) cc_final: 0.8979 (p) REVERT: O 115 LEU cc_start: 0.9538 (tp) cc_final: 0.9225 (tp) REVERT: P 6 GLN cc_start: 0.9222 (tt0) cc_final: 0.8941 (pt0) REVERT: P 42 PHE cc_start: 0.8687 (t80) cc_final: 0.8313 (t80) REVERT: P 55 HIS cc_start: 0.8696 (m-70) cc_final: 0.8016 (m170) REVERT: P 58 PHE cc_start: 0.9290 (p90) cc_final: 0.8975 (p90) REVERT: P 60 VAL cc_start: 0.9647 (t) cc_final: 0.9130 (p) REVERT: P 73 PHE cc_start: 0.9188 (m-80) cc_final: 0.8151 (m-80) REVERT: P 95 LYS cc_start: 0.9378 (mmtm) cc_final: 0.9073 (mmtp) REVERT: Q 2 ARG cc_start: 0.9154 (ttt-90) cc_final: 0.8264 (ttt180) REVERT: Q 18 LYS cc_start: 0.9590 (mmtt) cc_final: 0.9154 (mmtt) REVERT: Q 23 TYR cc_start: 0.8603 (m-10) cc_final: 0.7804 (m-80) REVERT: Q 44 TYR cc_start: 0.8427 (m-80) cc_final: 0.8142 (m-80) REVERT: Q 58 GLN cc_start: 0.8685 (pp30) cc_final: 0.8355 (tm-30) REVERT: Q 100 PHE cc_start: 0.8686 (m-80) cc_final: 0.8404 (m-80) REVERT: R 18 GLN cc_start: 0.9259 (pt0) cc_final: 0.8948 (pt0) REVERT: R 27 ILE cc_start: 0.8896 (mm) cc_final: 0.8654 (mm) REVERT: R 39 LEU cc_start: 0.9576 (tp) cc_final: 0.9247 (tp) REVERT: R 73 LYS cc_start: 0.9240 (mtpp) cc_final: 0.8924 (mmmt) REVERT: R 74 ILE cc_start: 0.9391 (mt) cc_final: 0.9071 (mt) REVERT: R 78 ARG cc_start: 0.8793 (tpp80) cc_final: 0.8433 (tpp80) REVERT: R 83 TYR cc_start: 0.9505 (t80) cc_final: 0.9056 (t80) REVERT: R 84 ARG cc_start: 0.8662 (ptt-90) cc_final: 0.8428 (ptt-90) REVERT: R 87 GLN cc_start: 0.8836 (tp40) cc_final: 0.8548 (tp-100) REVERT: S 52 GLU cc_start: 0.8918 (pt0) cc_final: 0.8658 (pp20) REVERT: S 67 ASP cc_start: 0.9044 (m-30) cc_final: 0.8561 (p0) REVERT: S 77 ASP cc_start: 0.9220 (m-30) cc_final: 0.8868 (m-30) REVERT: S 84 ARG cc_start: 0.9089 (mmt-90) cc_final: 0.8571 (mmt90) REVERT: S 90 LYS cc_start: 0.9579 (mmtp) cc_final: 0.9155 (mttt) REVERT: T 1 MET cc_start: 0.4628 (ptm) cc_final: 0.3369 (mmt) REVERT: T 25 GLU cc_start: 0.8902 (pt0) cc_final: 0.8584 (pp20) REVERT: T 54 GLU cc_start: 0.8454 (pt0) cc_final: 0.7830 (pm20) REVERT: T 76 ARG cc_start: 0.9155 (mtp85) cc_final: 0.8795 (mtp85) REVERT: T 77 ARG cc_start: 0.8941 (mmt90) cc_final: 0.8519 (mmt90) REVERT: U 20 LYS cc_start: 0.8983 (OUTLIER) cc_final: 0.8503 (mtmm) REVERT: U 61 GLU cc_start: 0.9244 (mp0) cc_final: 0.8301 (tp30) REVERT: U 87 GLU cc_start: 0.8738 (mt-10) cc_final: 0.8180 (mp0) REVERT: V 7 GLU cc_start: 0.8161 (tm-30) cc_final: 0.7615 (tm-30) REVERT: V 14 LYS cc_start: 0.8599 (mtpt) cc_final: 0.8076 (mtpt) REVERT: V 45 ASP cc_start: 0.9050 (t0) cc_final: 0.8821 (t0) REVERT: V 59 GLU cc_start: 0.9193 (tm-30) cc_final: 0.8820 (tm-30) REVERT: V 71 LYS cc_start: 0.9500 (mmmm) cc_final: 0.9265 (mmmt) REVERT: V 78 GLN cc_start: 0.9138 (mt0) cc_final: 0.8446 (pt0) REVERT: W 10 ARG cc_start: 0.8604 (ptt-90) cc_final: 0.8304 (ptt-90) REVERT: W 11 ASP cc_start: 0.9292 (t70) cc_final: 0.8929 (t0) REVERT: W 13 GLU cc_start: 0.9011 (tt0) cc_final: 0.8711 (tt0) REVERT: W 37 ARG cc_start: 0.8532 (tpp-160) cc_final: 0.8008 (tpp-160) REVERT: W 46 ASN cc_start: 0.9636 (m-40) cc_final: 0.9376 (m-40) REVERT: W 62 LYS cc_start: 0.9318 (mttp) cc_final: 0.9069 (mttm) REVERT: X 2 ARG cc_start: 0.8771 (mtt90) cc_final: 0.8170 (mtm180) REVERT: X 17 ARG cc_start: 0.8943 (mmt90) cc_final: 0.8712 (tpp80) REVERT: X 24 THR cc_start: 0.9369 (m) cc_final: 0.9132 (p) REVERT: X 27 ARG cc_start: 0.8444 (ttm110) cc_final: 0.8119 (mtm-85) REVERT: X 53 LYS cc_start: 0.9398 (tppt) cc_final: 0.8943 (tptt) REVERT: X 64 ASP cc_start: 0.9659 (p0) cc_final: 0.9404 (p0) REVERT: X 69 GLU cc_start: 0.9677 (mm-30) cc_final: 0.9324 (mm-30) REVERT: X 75 GLU cc_start: 0.9043 (tp30) cc_final: 0.8309 (mp0) REVERT: Z 38 GLU cc_start: 0.9369 (pm20) cc_final: 0.9100 (pm20) REVERT: 0 4 GLN cc_start: 0.9146 (tp40) cc_final: 0.8931 (tp40) REVERT: 0 11 LYS cc_start: 0.9493 (mmmm) cc_final: 0.9221 (mmtm) REVERT: 0 12 ARG cc_start: 0.9437 (ttm110) cc_final: 0.9181 (ttp80) REVERT: 0 31 LYS cc_start: 0.9389 (tttt) cc_final: 0.9060 (mmtm) REVERT: 0 36 LYS cc_start: 0.9286 (mmmt) cc_final: 0.9020 (mmmt) REVERT: 1 9 LYS cc_start: 0.7435 (ttpt) cc_final: 0.6876 (mttp) REVERT: 1 32 LYS cc_start: 0.9104 (ptmt) cc_final: 0.8758 (ttmm) REVERT: 1 33 LEU cc_start: 0.8163 (mt) cc_final: 0.7868 (tt) REVERT: 1 35 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8435 (tt) REVERT: 1 36 LYS cc_start: 0.8248 (tttt) cc_final: 0.7957 (tttm) REVERT: 1 46 VAL cc_start: 0.9112 (t) cc_final: 0.8906 (p) REVERT: 2 4 THR cc_start: 0.8349 (p) cc_final: 0.7137 (t) REVERT: 2 6 GLN cc_start: 0.9203 (mm-40) cc_final: 0.8500 (mm-40) REVERT: 2 8 SER cc_start: 0.8952 (t) cc_final: 0.8717 (p) REVERT: 2 11 LYS cc_start: 0.8811 (tttt) cc_final: 0.8440 (tttt) REVERT: 2 13 ASN cc_start: 0.8807 (m-40) cc_final: 0.7890 (t0) REVERT: 2 21 ARG cc_start: 0.8106 (ttm-80) cc_final: 0.7867 (ttm-80) REVERT: 2 28 ARG cc_start: 0.8610 (ttm110) cc_final: 0.8349 (ttm110) REVERT: 3 2 LYS cc_start: 0.8564 (ptpt) cc_final: 0.8245 (pttp) REVERT: 3 4 LYS cc_start: 0.8445 (mttt) cc_final: 0.8041 (mtmt) REVERT: 3 5 THR cc_start: 0.9272 (m) cc_final: 0.8932 (t) REVERT: 3 14 LYS cc_start: 0.8811 (tttt) cc_final: 0.8520 (pttt) REVERT: 3 18 LYS cc_start: 0.8603 (mtpt) cc_final: 0.8359 (mtpp) REVERT: 3 31 ILE cc_start: 0.6765 (OUTLIER) cc_final: 0.6380 (mt) REVERT: 4 2 LYS cc_start: 0.8626 (mmmm) cc_final: 0.8275 (mmtp) REVERT: 4 9 LYS cc_start: 0.9068 (mtmt) cc_final: 0.8834 (tttm) REVERT: 4 16 ILE cc_start: 0.8676 (mm) cc_final: 0.8122 (mm) REVERT: 4 35 GLN cc_start: 0.8667 (pm20) cc_final: 0.8253 (pm20) REVERT: 5 1 MET cc_start: 0.3979 (tpt) cc_final: 0.3755 (tmm) REVERT: 5 3 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8751 (mp) REVERT: 5 40 GLU cc_start: 0.5181 (OUTLIER) cc_final: 0.4684 (mp0) REVERT: 5 52 MET cc_start: -0.3200 (tmm) cc_final: -0.3651 (tpp) REVERT: b 20 ARG cc_start: 0.7870 (OUTLIER) cc_final: 0.7517 (ttp-170) REVERT: b 44 LYS cc_start: 0.9261 (OUTLIER) cc_final: 0.8891 (mmtm) REVERT: b 68 PHE cc_start: 0.9170 (m-10) cc_final: 0.8764 (m-10) REVERT: b 88 GLN cc_start: 0.8301 (mm-40) cc_final: 0.7626 (pm20) REVERT: b 93 HIS cc_start: 0.7862 (m90) cc_final: 0.7657 (m-70) REVERT: b 99 MET cc_start: 0.9194 (ptp) cc_final: 0.8727 (ptp) REVERT: b 104 LYS cc_start: 0.9286 (mmmt) cc_final: 0.9014 (mmmt) REVERT: b 107 ARG cc_start: 0.9399 (ttp-170) cc_final: 0.9138 (ttp80) REVERT: b 117 GLU cc_start: 0.8638 (pp20) cc_final: 0.8005 (pp20) REVERT: b 144 GLU cc_start: 0.9392 (pp20) cc_final: 0.9096 (pp20) REVERT: b 147 LEU cc_start: 0.9460 (mt) cc_final: 0.8734 (tt) REVERT: b 163 ILE cc_start: 0.8706 (OUTLIER) cc_final: 0.8476 (tp) REVERT: b 167 HIS cc_start: 0.8633 (t-170) cc_final: 0.8386 (t-170) REVERT: b 174 GLU cc_start: 0.8290 (tt0) cc_final: 0.7852 (tt0) REVERT: b 177 ASN cc_start: 0.8843 (m-40) cc_final: 0.8599 (m110) REVERT: b 198 VAL cc_start: 0.9398 (p) cc_final: 0.9188 (p) REVERT: b 202 ASN cc_start: 0.8289 (t160) cc_final: 0.7465 (t0) REVERT: c 18 ASN cc_start: 0.8518 (m-40) cc_final: 0.8136 (m110) REVERT: c 41 TYR cc_start: 0.9328 (t80) cc_final: 0.9124 (t80) REVERT: c 71 ARG cc_start: 0.9240 (mtt180) cc_final: 0.8942 (mtm-85) REVERT: c 111 ASP cc_start: 0.8959 (t0) cc_final: 0.8362 (t0) REVERT: c 114 LEU cc_start: 0.9711 (mt) cc_final: 0.9437 (mm) REVERT: c 128 MET cc_start: 0.8393 (ttp) cc_final: 0.8142 (ttp) REVERT: c 129 PHE cc_start: 0.9280 (p90) cc_final: 0.8797 (p90) REVERT: c 153 SER cc_start: 0.8793 (m) cc_final: 0.8128 (p) REVERT: c 160 GLU cc_start: 0.8945 (mm-30) cc_final: 0.8650 (mm-30) REVERT: c 177 LEU cc_start: 0.9446 (mt) cc_final: 0.9238 (mt) REVERT: d 53 GLN cc_start: 0.9495 (mt0) cc_final: 0.9129 (mt0) REVERT: d 58 GLN cc_start: 0.8695 (tm-30) cc_final: 0.7598 (tm-30) REVERT: d 102 TYR cc_start: 0.8851 (t80) cc_final: 0.8568 (t80) REVERT: d 139 ASN cc_start: 0.9464 (t0) cc_final: 0.8960 (p0) REVERT: d 140 ASP cc_start: 0.8658 (p0) cc_final: 0.8448 (p0) REVERT: d 202 LEU cc_start: 0.9391 (tp) cc_final: 0.8957 (tp) REVERT: e 44 ARG cc_start: 0.8992 (mtp-110) cc_final: 0.8409 (mtp85) REVERT: e 47 PHE cc_start: 0.9124 (p90) cc_final: 0.8872 (p90) REVERT: e 69 ASN cc_start: 0.9252 (t0) cc_final: 0.8642 (t0) REVERT: e 72 ASN cc_start: 0.9206 (p0) cc_final: 0.9000 (p0) REVERT: e 95 MET cc_start: 0.9193 (pmm) cc_final: 0.8459 (pmm) REVERT: e 104 ILE cc_start: 0.8828 (tp) cc_final: 0.8615 (mm) REVERT: e 105 ILE cc_start: 0.9097 (OUTLIER) cc_final: 0.8851 (mp) REVERT: e 137 ARG cc_start: 0.9277 (tpp80) cc_final: 0.8245 (ttm170) REVERT: e 145 ASN cc_start: 0.9066 (m-40) cc_final: 0.8738 (m-40) REVERT: e 156 ARG cc_start: 0.6971 (OUTLIER) cc_final: 0.6150 (ttp80) REVERT: f 13 ASP cc_start: 0.9292 (p0) cc_final: 0.9049 (p0) REVERT: f 56 LYS cc_start: 0.8963 (mttt) cc_final: 0.8573 (tptp) REVERT: f 79 ARG cc_start: 0.8494 (ttp80) cc_final: 0.8094 (mtm110) REVERT: f 81 ASN cc_start: 0.8774 (t0) cc_final: 0.8513 (t0) REVERT: g 10 LYS cc_start: 0.8829 (tptt) cc_final: 0.8351 (tptp) REVERT: g 30 MET cc_start: 0.8164 (ttp) cc_final: 0.7869 (ttp) REVERT: g 73 GLU cc_start: 0.9227 (pt0) cc_final: 0.8926 (pm20) REVERT: g 115 MET cc_start: 0.9075 (tpt) cc_final: 0.8834 (tpt) REVERT: g 122 GLU cc_start: 0.9078 (mm-30) cc_final: 0.8771 (mm-30) REVERT: g 150 PHE cc_start: 0.8751 (m-80) cc_final: 0.8256 (m-80) REVERT: h 75 GLN cc_start: 0.8609 (mm110) cc_final: 0.8399 (mm-40) REVERT: h 83 ARG cc_start: 0.9197 (mmt-90) cc_final: 0.8738 (tpp80) REVERT: i 19 PHE cc_start: 0.7789 (m-80) cc_final: 0.7559 (m-10) REVERT: i 45 MET cc_start: 0.9279 (tmm) cc_final: 0.9043 (tmm) REVERT: i 49 GLN cc_start: 0.9515 (tt0) cc_final: 0.8963 (tm-30) REVERT: i 52 GLU cc_start: 0.9154 (mm-30) cc_final: 0.8705 (mp0) REVERT: i 55 ASP cc_start: 0.8153 (p0) cc_final: 0.7921 (p0) REVERT: i 102 PHE cc_start: 0.8380 (m-80) cc_final: 0.7330 (m-80) REVERT: i 128 LYS cc_start: 0.9345 (ttmm) cc_final: 0.8620 (ttpp) REVERT: j 10 LEU cc_start: 0.8667 (OUTLIER) cc_final: 0.8244 (mp) REVERT: j 42 LEU cc_start: 0.8433 (mt) cc_final: 0.7835 (mp) REVERT: j 45 ARG cc_start: 0.8444 (tpt-90) cc_final: 0.8129 (tpt-90) REVERT: j 46 LYS cc_start: 0.7912 (tppt) cc_final: 0.7685 (tppt) REVERT: j 57 VAL cc_start: 0.9046 (p) cc_final: 0.8836 (p) REVERT: j 65 TYR cc_start: 0.8726 (m-80) cc_final: 0.8402 (m-80) REVERT: k 15 VAL cc_start: 0.9615 (OUTLIER) cc_final: 0.9363 (p) REVERT: k 37 GLN cc_start: 0.9240 (mp10) cc_final: 0.8817 (pp30) REVERT: k 55 ARG cc_start: 0.9102 (mtm-85) cc_final: 0.8507 (mtp85) REVERT: k 63 GLN cc_start: 0.9546 (tt0) cc_final: 0.9245 (tm-30) REVERT: k 69 CYS cc_start: 0.9163 (t) cc_final: 0.8795 (t) REVERT: k 74 LYS cc_start: 0.8886 (mmmt) cc_final: 0.8586 (mmmt) REVERT: k 82 GLU cc_start: 0.9102 (mm-30) cc_final: 0.8876 (tp30) REVERT: k 84 MET cc_start: 0.9051 (ptp) cc_final: 0.8112 (pmm) REVERT: k 93 GLU cc_start: 0.8718 (tm-30) cc_final: 0.8290 (tm-30) REVERT: k 108 ASN cc_start: 0.9460 (t0) cc_final: 0.8897 (t0) REVERT: l 38 THR cc_start: 0.9330 (p) cc_final: 0.9124 (t) REVERT: l 61 GLU cc_start: 0.8737 (tp30) cc_final: 0.8461 (mm-30) REVERT: m 10 ASP cc_start: 0.8446 (t0) cc_final: 0.8204 (t0) REVERT: m 40 GLU cc_start: 0.9011 (pt0) cc_final: 0.8512 (mp0) REVERT: m 68 LEU cc_start: 0.8565 (tp) cc_final: 0.8112 (tp) REVERT: m 76 ILE cc_start: 0.9521 (OUTLIER) cc_final: 0.9117 (pt) REVERT: m 79 LEU cc_start: 0.9758 (mt) cc_final: 0.9399 (tp) REVERT: m 80 MET cc_start: 0.9317 (mtp) cc_final: 0.9023 (mmm) REVERT: m 111 PRO cc_start: 0.8779 (Cg_exo) cc_final: 0.8563 (Cg_endo) REVERT: n 3 GLN cc_start: 0.8049 (mp10) cc_final: 0.7848 (mp10) REVERT: n 4 SER cc_start: 0.9274 (p) cc_final: 0.8711 (t) REVERT: n 5 MET cc_start: 0.8797 (mmm) cc_final: 0.8334 (ttm) REVERT: n 25 GLU cc_start: 0.9432 (pm20) cc_final: 0.9209 (pm20) REVERT: n 76 LYS cc_start: 0.8985 (tptm) cc_final: 0.8508 (tppt) REVERT: n 83 LYS cc_start: 0.9727 (mmmt) cc_final: 0.9102 (mttt) REVERT: n 86 GLU cc_start: 0.9621 (tp30) cc_final: 0.9296 (tm-30) REVERT: o 28 VAL cc_start: 0.9884 (p) cc_final: 0.9372 (m) REVERT: p 1 MET cc_start: 0.8693 (ppp) cc_final: 0.8080 (ppp) REVERT: p 8 ARG cc_start: 0.8700 (tpt-90) cc_final: 0.8258 (tpt170) REVERT: p 13 LYS cc_start: 0.8542 (mtmm) cc_final: 0.8299 (mtmm) REVERT: p 52 LEU cc_start: 0.9550 (tp) cc_final: 0.9280 (tt) REVERT: p 76 LYS cc_start: 0.9526 (mtmm) cc_final: 0.9050 (pttt) REVERT: q 7 LEU cc_start: 0.8831 (mp) cc_final: 0.8619 (tp) REVERT: q 8 GLN cc_start: 0.8250 (mm-40) cc_final: 0.7692 (mm-40) REVERT: q 16 MET cc_start: 0.8263 (ttp) cc_final: 0.7987 (mpp) REVERT: q 17 GLU cc_start: 0.8236 (tt0) cc_final: 0.7581 (tm-30) REVERT: q 38 LYS cc_start: 0.9528 (mtmm) cc_final: 0.9292 (mtmm) REVERT: q 71 SER cc_start: 0.9261 (m) cc_final: 0.8785 (t) REVERT: r 20 ILE cc_start: 0.8824 (mm) cc_final: 0.8319 (mt) REVERT: r 21 ASP cc_start: 0.7733 (t70) cc_final: 0.6829 (p0) REVERT: r 23 LYS cc_start: 0.9092 (mtmm) cc_final: 0.8809 (mtmm) REVERT: r 31 TYR cc_start: 0.9211 (m-80) cc_final: 0.8916 (m-80) REVERT: r 37 LYS cc_start: 0.9499 (mtpt) cc_final: 0.9077 (mtpp) REVERT: r 38 ILE cc_start: 0.9299 (mt) cc_final: 0.9003 (mp) REVERT: r 54 LEU cc_start: 0.9802 (tp) cc_final: 0.9511 (mm) REVERT: r 59 LYS cc_start: 0.9578 (mtmm) cc_final: 0.9244 (mtmt) REVERT: r 62 ARG cc_start: 0.9031 (mtt180) cc_final: 0.8750 (mtp180) REVERT: s 31 ARG cc_start: 0.8922 (ptm160) cc_final: 0.8704 (ptm160) REVERT: s 40 PHE cc_start: 0.7645 (m-10) cc_final: 0.7012 (m-10) REVERT: s 43 MET cc_start: 0.8732 (mtp) cc_final: 0.8329 (mtp) REVERT: t 12 GLN cc_start: 0.9243 (mt0) cc_final: 0.8785 (mp10) REVERT: t 14 GLU cc_start: 0.9221 (mm-30) cc_final: 0.8685 (tp30) REVERT: t 28 ARG cc_start: 0.9281 (ptp-170) cc_final: 0.8991 (ptm160) REVERT: t 47 GLN cc_start: 0.9583 (tp-100) cc_final: 0.9180 (tp-100) REVERT: t 67 HIS cc_start: 0.7009 (t-90) cc_final: 0.6669 (t-90) REVERT: u 6 ARG cc_start: 0.5931 (OUTLIER) cc_final: 0.5268 (mmm160) REVERT: u 9 GLU cc_start: 0.8423 (mp0) cc_final: 0.8137 (tm-30) REVERT: u 18 PHE cc_start: 0.7627 (t80) cc_final: 0.7278 (t80) REVERT: u 22 CYS cc_start: 0.8677 (OUTLIER) cc_final: 0.8395 (p) REVERT: v 108 GLU cc_start: 0.9011 (tp30) cc_final: 0.8702 (tp30) REVERT: v 112 PHE cc_start: 0.8354 (m-80) cc_final: 0.8109 (m-80) REVERT: v 113 LEU cc_start: 0.9143 (mt) cc_final: 0.8899 (mt) REVERT: v 114 GLU cc_start: 0.8464 (mt-10) cc_final: 0.8193 (mp0) REVERT: v 127 PHE cc_start: 0.8512 (t80) cc_final: 0.8308 (t80) REVERT: v 135 TYR cc_start: 0.9565 (m-80) cc_final: 0.9255 (m-10) REVERT: v 159 TYR cc_start: 0.9177 (m-80) cc_final: 0.8874 (m-80) REVERT: v 161 GLU cc_start: 0.7570 (mt-10) cc_final: 0.7174 (mt-10) REVERT: v 176 LYS cc_start: 0.8778 (mttt) cc_final: 0.8287 (mmmm) REVERT: v 178 GLU cc_start: 0.9338 (pm20) cc_final: 0.8410 (pm20) REVERT: v 205 VAL cc_start: 0.9356 (t) cc_final: 0.8823 (p) REVERT: v 208 GLU cc_start: 0.8642 (tm-30) cc_final: 0.8243 (tm-30) REVERT: v 223 ARG cc_start: 0.7737 (ttp-170) cc_final: 0.7481 (ttp-170) REVERT: v 248 HIS cc_start: 0.9143 (t-90) cc_final: 0.8850 (t-90) REVERT: v 249 LEU cc_start: 0.9265 (mm) cc_final: 0.8980 (mm) REVERT: v 259 ASP cc_start: 0.8805 (OUTLIER) cc_final: 0.8431 (p0) REVERT: v 260 GLU cc_start: 0.8509 (mp0) cc_final: 0.7306 (mp0) REVERT: v 269 LYS cc_start: 0.6349 (tttt) cc_final: 0.5515 (tttt) REVERT: v 282 GLU cc_start: 0.7706 (pp20) cc_final: 0.6627 (pp20) REVERT: v 283 MET cc_start: 0.9203 (tmm) cc_final: 0.8743 (ptm) REVERT: v 286 ARG cc_start: 0.8932 (mtt180) cc_final: 0.8635 (mtm180) REVERT: v 295 ARG cc_start: 0.9156 (mtt180) cc_final: 0.8741 (mmt90) REVERT: v 311 ASN cc_start: 0.9210 (t0) cc_final: 0.8620 (t0) REVERT: v 314 GLN cc_start: 0.9091 (tm-30) cc_final: 0.8767 (tm-30) REVERT: v 318 THR cc_start: 0.8123 (p) cc_final: 0.7814 (p) REVERT: v 338 ASP cc_start: 0.8750 (OUTLIER) cc_final: 0.8146 (p0) REVERT: v 342 GLU cc_start: 0.9501 (mt-10) cc_final: 0.9100 (mt-10) REVERT: w 16 PHE cc_start: 0.7433 (m-80) cc_final: 0.7149 (m-80) REVERT: w 75 MET cc_start: 0.8570 (mpp) cc_final: 0.8280 (mpp) REVERT: w 95 PHE cc_start: 0.8744 (OUTLIER) cc_final: 0.8502 (m-10) REVERT: w 127 MET cc_start: 0.9544 (mmm) cc_final: 0.9098 (tpp) REVERT: w 161 GLU cc_start: 0.8953 (mt-10) cc_final: 0.8514 (tm-30) REVERT: w 364 ILE cc_start: 0.8819 (mt) cc_final: 0.8559 (tt) REVERT: w 400 ARG cc_start: 0.8652 (ptp-110) cc_final: 0.8042 (ptp-110) REVERT: w 418 GLN cc_start: 0.9351 (mt0) cc_final: 0.8954 (tp-100) REVERT: w 457 TYR cc_start: 0.9150 (m-80) cc_final: 0.8402 (m-80) REVERT: w 510 ASN cc_start: 0.9028 (m-40) cc_final: 0.8784 (t0) outliers start: 377 outliers final: 232 residues processed: 2345 average time/residue: 1.3434 time to fit residues: 5392.9651 Evaluate side-chains 2227 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 1965 time to evaluate : 6.920 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 8 THR Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 67 LYS Chi-restraints excluded: chain C residue 76 VAL Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 124 LYS Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 203 VAL Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 269 ARG Chi-restraints excluded: chain D residue 5 VAL Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 59 ARG Chi-restraints excluded: chain D residue 74 GLU Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 112 THR Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 174 SER Chi-restraints excluded: chain D residue 185 ASN Chi-restraints excluded: chain D residue 197 THR Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 111 GLU Chi-restraints excluded: chain E residue 152 GLU Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain E residue 179 SER Chi-restraints excluded: chain F residue 6 TYR Chi-restraints excluded: chain F residue 30 VAL Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 133 GLU Chi-restraints excluded: chain F residue 140 ILE Chi-restraints excluded: chain F residue 176 PHE Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 75 LEU Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 117 THR Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 59 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 85 VAL Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain K residue 121 GLU Chi-restraints excluded: chain L residue 6 LEU Chi-restraints excluded: chain L residue 27 LEU Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 127 VAL Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 11 LYS Chi-restraints excluded: chain M residue 89 VAL Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain N residue 1 MET Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain O residue 38 GLN Chi-restraints excluded: chain O residue 46 GLU Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 7 LEU Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain Q residue 73 ILE Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain R residue 66 HIS Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain S residue 27 LYS Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 55 ILE Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 78 GLU Chi-restraints excluded: chain S residue 96 ILE Chi-restraints excluded: chain S residue 108 SER Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 20 LYS Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain V residue 44 HIS Chi-restraints excluded: chain V residue 89 ILE Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 56 ARG Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 49 ASP Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 8 GLN Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 21 LEU Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 26 SER Chi-restraints excluded: chain 1 residue 35 LEU Chi-restraints excluded: chain 2 residue 10 LEU Chi-restraints excluded: chain 3 residue 11 LYS Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 5 residue 3 LEU Chi-restraints excluded: chain 5 residue 40 GLU Chi-restraints excluded: chain b residue 20 ARG Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 44 LYS Chi-restraints excluded: chain b residue 69 VAL Chi-restraints excluded: chain b residue 77 GLU Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain c residue 46 LEU Chi-restraints excluded: chain c residue 86 LEU Chi-restraints excluded: chain c residue 88 LYS Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 113 LYS Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 175 HIS Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 100 VAL Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 156 ARG Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 82 ASP Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain g residue 49 LEU Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 65 LEU Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain h residue 13 ILE 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 h residue 125 ILE Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain j residue 10 LEU Chi-restraints excluded: chain j residue 53 ILE Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 100 ILE Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 15 VAL Chi-restraints excluded: chain k residue 17 ASP Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 78 ILE Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 58 ASN Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain m residue 76 ILE Chi-restraints excluded: chain m residue 101 THR Chi-restraints excluded: chain n residue 56 SER Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 66 LEU Chi-restraints excluded: chain p residue 18 GLN Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 31 ARG Chi-restraints excluded: chain p residue 66 THR Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 60 ILE Chi-restraints excluded: chain r residue 28 LEU Chi-restraints excluded: chain r residue 30 ASN Chi-restraints excluded: chain s residue 24 SER Chi-restraints excluded: chain s residue 30 LEU Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 6 ARG Chi-restraints excluded: chain u residue 22 CYS Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain u residue 42 THR Chi-restraints excluded: chain v residue 103 LYS Chi-restraints excluded: chain v residue 136 SER Chi-restraints excluded: chain v residue 155 GLU Chi-restraints excluded: chain v residue 191 GLU Chi-restraints excluded: chain v residue 201 CYS Chi-restraints excluded: chain v residue 211 ASP Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 224 ILE Chi-restraints excluded: chain v residue 235 GLN Chi-restraints excluded: chain v residue 238 ASN Chi-restraints excluded: chain v residue 251 THR Chi-restraints excluded: chain v residue 255 VAL Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 272 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 278 ILE Chi-restraints excluded: chain v residue 298 LEU Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 331 GLU Chi-restraints excluded: chain v residue 338 ASP Chi-restraints excluded: chain v residue 339 MET Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 95 PHE Chi-restraints excluded: chain w residue 102 THR Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain w residue 156 ASP Chi-restraints excluded: chain w residue 185 LEU Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 357 GLU Chi-restraints excluded: chain w residue 444 LEU Chi-restraints excluded: chain w residue 448 VAL Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1111 random chunks: chunk 998 optimal weight: 20.0000 chunk 759 optimal weight: 30.0000 chunk 524 optimal weight: 20.0000 chunk 111 optimal weight: 20.0000 chunk 482 optimal weight: 0.9990 chunk 678 optimal weight: 20.0000 chunk 1014 optimal weight: 3.9990 chunk 1073 optimal weight: 20.0000 chunk 529 optimal weight: 6.9990 chunk 961 optimal weight: 40.0000 chunk 289 optimal weight: 30.0000 overall best weight: 10.3994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 242 HIS D 167 ASN E 90 GLN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 145 ASN K 82 ASN ** M 22 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 3 GLN ** 1 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 16 HIS ** 2 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 30 HIS ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 60 GLN f 52 ASN f 55 HIS ** f 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 74 GLN ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 62 ASN ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 79 GLN ** p 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 445 GLN w 510 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8665 moved from start: 0.5979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.129 164530 Z= 0.373 Angle : 0.741 15.684 245168 Z= 0.381 Chirality : 0.039 0.438 31209 Planarity : 0.006 0.083 13879 Dihedral : 23.864 179.871 79852 Min Nonbonded Distance : 1.992 Molprobity Statistics. All-atom Clashscore : 31.57 Ramachandran Plot: Outliers : 0.32 % Allowed : 9.94 % Favored : 89.75 % Rotamer: Outliers : 9.03 % Allowed : 24.51 % Favored : 66.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.29 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.04 (0.10), residues: 6633 helix: -0.16 (0.11), residues: 2135 sheet: -1.54 (0.15), residues: 1109 loop : -2.10 (0.10), residues: 3389 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.003 TRP w 171 HIS 0.015 0.002 HIS V 88 PHE 0.047 0.003 PHE u 36 TYR 0.034 0.003 TYR b 212 ARG 0.019 0.001 ARG f 45 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2513 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 488 poor density : 2025 time to evaluate : 6.180 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 59 GLN cc_start: 0.8474 (mt0) cc_final: 0.8146 (mt0) REVERT: C 63 ILE cc_start: 0.9457 (mt) cc_final: 0.9140 (mp) REVERT: C 69 ASN cc_start: 0.9477 (OUTLIER) cc_final: 0.9198 (p0) REVERT: C 78 GLU cc_start: 0.8937 (tm-30) cc_final: 0.8641 (tm-30) REVERT: C 81 GLU cc_start: 0.7767 (mm-30) cc_final: 0.7245 (mp0) REVERT: C 99 GLU cc_start: 0.8753 (mt-10) cc_final: 0.8346 (mt-10) REVERT: C 116 GLN cc_start: 0.8829 (tt0) cc_final: 0.8497 (tp-100) REVERT: C 131 MET cc_start: 0.7664 (mpp) cc_final: 0.7290 (mpp) REVERT: C 144 GLU cc_start: 0.8638 (mt-10) cc_final: 0.7784 (mt-10) REVERT: C 152 GLN cc_start: 0.8340 (mm-40) cc_final: 0.7901 (mm110) REVERT: C 162 GLN cc_start: 0.9279 (tt0) cc_final: 0.8728 (tm-30) REVERT: C 174 ARG cc_start: 0.8870 (ttp80) cc_final: 0.8487 (ttp80) REVERT: C 179 GLU cc_start: 0.8612 (mt-10) cc_final: 0.8271 (mm-30) REVERT: C 224 MET cc_start: 0.8655 (mtp) cc_final: 0.8232 (mtt) REVERT: C 238 ASN cc_start: 0.9100 (m-40) cc_final: 0.8763 (m-40) REVERT: C 247 TRP cc_start: 0.9528 (m-90) cc_final: 0.9170 (m-90) REVERT: C 256 THR cc_start: 0.9586 (OUTLIER) cc_final: 0.9353 (t) REVERT: C 268 ARG cc_start: 0.8843 (tmm-80) cc_final: 0.8148 (tmm-80) REVERT: C 269 ARG cc_start: 0.8543 (OUTLIER) cc_final: 0.8298 (mmm-85) REVERT: D 1 MET cc_start: 0.8254 (tmm) cc_final: 0.8004 (tmm) REVERT: D 28 GLU cc_start: 0.8927 (tm-30) cc_final: 0.8697 (tm-30) REVERT: D 36 GLN cc_start: 0.8344 (tm-30) cc_final: 0.7849 (tm-30) REVERT: D 64 GLU cc_start: 0.9514 (mt-10) cc_final: 0.9100 (mm-30) REVERT: D 84 LEU cc_start: 0.9484 (OUTLIER) cc_final: 0.9157 (mp) REVERT: D 118 PHE cc_start: 0.9044 (t80) cc_final: 0.8413 (t80) REVERT: D 126 ASN cc_start: 0.9507 (m-40) cc_final: 0.9267 (m-40) REVERT: D 165 MET cc_start: 0.9216 (ttm) cc_final: 0.8603 (ttt) REVERT: D 172 VAL cc_start: 0.9220 (t) cc_final: 0.8778 (p) REVERT: E 60 TRP cc_start: 0.9361 (p90) cc_final: 0.9134 (p90) REVERT: E 61 ARG cc_start: 0.8935 (ttp-110) cc_final: 0.8394 (ttp80) REVERT: E 74 LYS cc_start: 0.9431 (mtmt) cc_final: 0.9049 (mtpp) REVERT: E 90 GLN cc_start: 0.9707 (OUTLIER) cc_final: 0.9202 (pm20) REVERT: E 94 GLN cc_start: 0.9455 (pt0) cc_final: 0.8912 (pt0) REVERT: E 115 GLN cc_start: 0.9616 (mm-40) cc_final: 0.9253 (mm110) REVERT: E 116 ASP cc_start: 0.9283 (m-30) cc_final: 0.8989 (t0) REVERT: E 152 GLU cc_start: 0.9424 (OUTLIER) cc_final: 0.8367 (tm-30) REVERT: E 164 LEU cc_start: 0.9339 (OUTLIER) cc_final: 0.9002 (tt) REVERT: E 184 ASP cc_start: 0.9041 (m-30) cc_final: 0.8613 (m-30) REVERT: F 16 MET cc_start: 0.9336 (mmp) cc_final: 0.8841 (mmm) REVERT: F 95 MET cc_start: 0.9162 (ttm) cc_final: 0.8751 (mtp) REVERT: F 98 PHE cc_start: 0.9651 (t80) cc_final: 0.9322 (t80) REVERT: F 153 ILE cc_start: 0.9626 (mm) cc_final: 0.9336 (tp) REVERT: F 174 PHE cc_start: 0.8295 (m-10) cc_final: 0.8066 (m-10) REVERT: F 176 PHE cc_start: 0.7712 (OUTLIER) cc_final: 0.7509 (m-80) REVERT: G 93 TYR cc_start: 0.8963 (m-80) cc_final: 0.7431 (m-80) REVERT: G 106 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8709 (mm) REVERT: G 154 GLU cc_start: 0.9182 (tt0) cc_final: 0.8876 (pt0) REVERT: G 166 GLU cc_start: 0.9103 (tt0) cc_final: 0.8018 (tm-30) REVERT: G 169 ARG cc_start: 0.8973 (mmp80) cc_final: 0.8714 (mmp80) REVERT: H 1 MET cc_start: 0.9128 (mmm) cc_final: 0.8399 (mmm) REVERT: H 25 TYR cc_start: 0.9392 (t80) cc_final: 0.9054 (t80) REVERT: H 55 GLU cc_start: 0.8786 (mp0) cc_final: 0.8463 (mp0) REVERT: H 60 GLU cc_start: 0.9564 (tp30) cc_final: 0.9071 (mm-30) REVERT: I 9 LYS cc_start: 0.5322 (mmmt) cc_final: 0.5092 (mmmt) REVERT: I 33 ASN cc_start: 0.7192 (t0) cc_final: 0.6496 (p0) REVERT: I 124 MET cc_start: 0.8240 (mtm) cc_final: 0.7408 (ttp) REVERT: J 1 MET cc_start: 0.8696 (mmm) cc_final: 0.8478 (tmm) REVERT: J 28 LEU cc_start: 0.9399 (mm) cc_final: 0.9165 (mm) REVERT: J 31 GLU cc_start: 0.9498 (tp30) cc_final: 0.8990 (mm-30) REVERT: J 52 ASP cc_start: 0.8757 (p0) cc_final: 0.8010 (p0) REVERT: J 75 TYR cc_start: 0.9391 (m-80) cc_final: 0.8924 (m-10) REVERT: J 91 GLU cc_start: 0.9161 (mt-10) cc_final: 0.8714 (mt-10) REVERT: J 92 MET cc_start: 0.9490 (tpp) cc_final: 0.9153 (tpt) REVERT: J 119 PHE cc_start: 0.9402 (t80) cc_final: 0.9059 (t80) REVERT: K 1 MET cc_start: 0.9007 (mmm) cc_final: 0.8182 (tpp) REVERT: K 3 GLN cc_start: 0.7328 (mp10) cc_final: 0.6544 (mp10) REVERT: K 7 MET cc_start: 0.8501 (mmm) cc_final: 0.7786 (mmm) REVERT: K 8 LEU cc_start: 0.9517 (OUTLIER) cc_final: 0.8851 (tp) REVERT: K 18 ARG cc_start: 0.9019 (mtm110) cc_final: 0.8582 (mtm110) REVERT: K 20 MET cc_start: 0.9417 (ttp) cc_final: 0.9177 (ttp) REVERT: K 22 ILE cc_start: 0.9342 (pt) cc_final: 0.9119 (mt) REVERT: K 23 LYS cc_start: 0.8941 (ttmm) cc_final: 0.8264 (ttmm) REVERT: K 25 LEU cc_start: 0.8959 (mt) cc_final: 0.8482 (mt) REVERT: K 29 HIS cc_start: 0.8747 (OUTLIER) cc_final: 0.8298 (m-70) REVERT: K 44 LYS cc_start: 0.9582 (mmtm) cc_final: 0.9188 (mmtt) REVERT: K 58 LEU cc_start: 0.9602 (OUTLIER) cc_final: 0.9287 (pp) REVERT: K 67 LYS cc_start: 0.9229 (tptt) cc_final: 0.8717 (tppp) REVERT: K 82 ASN cc_start: 0.9268 (m-40) cc_final: 0.8976 (m110) REVERT: L 17 LYS cc_start: 0.9386 (mtpt) cc_final: 0.8812 (ptpt) REVERT: L 27 LEU cc_start: 0.9686 (OUTLIER) cc_final: 0.9425 (pp) REVERT: L 38 GLN cc_start: 0.9552 (tp-100) cc_final: 0.9213 (tp40) REVERT: L 39 LYS cc_start: 0.9318 (mtpt) cc_final: 0.8785 (pttm) REVERT: L 55 MET cc_start: 0.9266 (tpt) cc_final: 0.8899 (tpp) REVERT: L 58 TYR cc_start: 0.8689 (p90) cc_final: 0.8179 (p90) REVERT: L 73 ILE cc_start: 0.9390 (pp) cc_final: 0.8751 (pp) REVERT: L 96 LYS cc_start: 0.8774 (OUTLIER) cc_final: 0.8449 (mmtt) REVERT: M 17 ASN cc_start: 0.7801 (t0) cc_final: 0.7138 (t0) REVERT: M 68 PHE cc_start: 0.8349 (t80) cc_final: 0.7919 (t80) REVERT: M 75 GLU cc_start: 0.8860 (tp30) cc_final: 0.8106 (tp30) REVERT: M 76 LYS cc_start: 0.9491 (mmmm) cc_final: 0.8922 (mmtm) REVERT: M 82 MET cc_start: 0.9258 (tpp) cc_final: 0.8900 (mmt) REVERT: M 90 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8362 (mt-10) REVERT: M 92 TRP cc_start: 0.9543 (m100) cc_final: 0.8807 (m100) REVERT: M 97 GLN cc_start: 0.7633 (mm-40) cc_final: 0.6746 (mm-40) REVERT: M 104 GLU cc_start: 0.8295 (tt0) cc_final: 0.8026 (tt0) REVERT: N 18 GLN cc_start: 0.9495 (tt0) cc_final: 0.9148 (tm-30) REVERT: N 32 GLU cc_start: 0.8965 (mt-10) cc_final: 0.8240 (tm-30) REVERT: N 34 ILE cc_start: 0.9691 (OUTLIER) cc_final: 0.9473 (mt) REVERT: N 43 GLU cc_start: 0.9024 (tp30) cc_final: 0.8242 (tp30) REVERT: N 72 ASP cc_start: 0.9122 (t70) cc_final: 0.8579 (t70) REVERT: N 73 ASN cc_start: 0.9510 (m-40) cc_final: 0.9065 (t0) REVERT: N 75 ILE cc_start: 0.9806 (mm) cc_final: 0.9542 (mm) REVERT: N 78 LYS cc_start: 0.9482 (OUTLIER) cc_final: 0.9068 (ttpt) REVERT: N 94 TYR cc_start: 0.9082 (m-80) cc_final: 0.8716 (m-80) REVERT: O 76 LYS cc_start: 0.9764 (tttt) cc_final: 0.9415 (ptpp) REVERT: O 85 LYS cc_start: 0.9566 (mmtm) cc_final: 0.9273 (mmtm) REVERT: O 98 GLN cc_start: 0.9071 (tp-100) cc_final: 0.8687 (tp40) REVERT: O 103 VAL cc_start: 0.9337 (m) cc_final: 0.9048 (p) REVERT: O 115 LEU cc_start: 0.9562 (tp) cc_final: 0.9224 (tp) REVERT: P 23 ASP cc_start: 0.8280 (m-30) cc_final: 0.8018 (m-30) REVERT: P 55 HIS cc_start: 0.8848 (m-70) cc_final: 0.8238 (m170) REVERT: P 87 ARG cc_start: 0.8184 (mtp85) cc_final: 0.7940 (mtp180) REVERT: P 95 LYS cc_start: 0.9427 (mmtm) cc_final: 0.9145 (mmtm) REVERT: Q 2 ARG cc_start: 0.9241 (ttt-90) cc_final: 0.8359 (ttt180) REVERT: Q 24 TYR cc_start: 0.8802 (t80) cc_final: 0.8184 (t80) REVERT: Q 44 TYR cc_start: 0.8532 (m-80) cc_final: 0.8268 (m-80) REVERT: Q 55 GLN cc_start: 0.9423 (mt0) cc_final: 0.9054 (mt0) REVERT: Q 58 GLN cc_start: 0.8702 (pp30) cc_final: 0.8142 (tm-30) REVERT: Q 100 PHE cc_start: 0.8747 (m-80) cc_final: 0.8357 (m-80) REVERT: R 27 ILE cc_start: 0.8923 (mm) cc_final: 0.8668 (mm) REVERT: R 39 LEU cc_start: 0.9725 (tp) cc_final: 0.9350 (tp) REVERT: R 73 LYS cc_start: 0.9262 (mtpp) cc_final: 0.8874 (mmmt) REVERT: R 74 ILE cc_start: 0.9380 (mt) cc_final: 0.8910 (mt) REVERT: R 83 TYR cc_start: 0.9533 (t80) cc_final: 0.9037 (t80) REVERT: R 84 ARG cc_start: 0.8897 (ptt-90) cc_final: 0.8674 (ptt-90) REVERT: R 87 GLN cc_start: 0.8823 (tp40) cc_final: 0.8607 (tp40) REVERT: S 27 LYS cc_start: 0.8941 (OUTLIER) cc_final: 0.8739 (mmmm) REVERT: S 67 ASP cc_start: 0.9117 (m-30) cc_final: 0.8599 (p0) REVERT: S 77 ASP cc_start: 0.9269 (m-30) cc_final: 0.8847 (m-30) REVERT: S 84 ARG cc_start: 0.9010 (mmt-90) cc_final: 0.8542 (mmt90) REVERT: S 90 LYS cc_start: 0.9586 (mmtp) cc_final: 0.9247 (mmtt) REVERT: T 1 MET cc_start: 0.5092 (ptm) cc_final: 0.3365 (mmm) REVERT: T 25 GLU cc_start: 0.8899 (pt0) cc_final: 0.8594 (pp20) REVERT: T 37 ASP cc_start: 0.8892 (p0) cc_final: 0.8534 (p0) REVERT: T 54 GLU cc_start: 0.8812 (pt0) cc_final: 0.8233 (pm20) REVERT: T 76 ARG cc_start: 0.9221 (mtp85) cc_final: 0.8746 (mtp85) REVERT: T 77 ARG cc_start: 0.9019 (mmt90) cc_final: 0.8594 (mmt90) REVERT: U 61 GLU cc_start: 0.9444 (mp0) cc_final: 0.8368 (tp30) REVERT: U 87 GLU cc_start: 0.8667 (mt-10) cc_final: 0.8308 (mt-10) REVERT: V 5 ASN cc_start: 0.9384 (m-40) cc_final: 0.9043 (t0) REVERT: V 7 GLU cc_start: 0.8412 (tm-30) cc_final: 0.7803 (tm-30) REVERT: V 50 MET cc_start: 0.9180 (tpp) cc_final: 0.8915 (tpp) REVERT: V 78 GLN cc_start: 0.9034 (mt0) cc_final: 0.8738 (mt0) REVERT: W 10 ARG cc_start: 0.8392 (ptt-90) cc_final: 0.8175 (ptt-90) REVERT: W 13 GLU cc_start: 0.9026 (tt0) cc_final: 0.8748 (tt0) REVERT: W 35 ARG cc_start: 0.8819 (tpp80) cc_final: 0.8591 (tpp80) REVERT: W 37 ARG cc_start: 0.8546 (tpp-160) cc_final: 0.7778 (tpp-160) REVERT: W 51 ARG cc_start: 0.8958 (ptm160) cc_final: 0.8732 (ptm160) REVERT: W 62 LYS cc_start: 0.9427 (mttp) cc_final: 0.9052 (mttm) REVERT: W 64 LYS cc_start: 0.8852 (OUTLIER) cc_final: 0.8615 (mptt) REVERT: W 74 LYS cc_start: 0.9592 (mttt) cc_final: 0.9281 (mtmt) REVERT: X 2 ARG cc_start: 0.8637 (mtt90) cc_final: 0.7877 (mtt-85) REVERT: X 24 THR cc_start: 0.9462 (m) cc_final: 0.9195 (p) REVERT: X 25 LYS cc_start: 0.9121 (mmmm) cc_final: 0.8526 (mmmm) REVERT: X 27 ARG cc_start: 0.8541 (ttm110) cc_final: 0.8183 (mtm-85) REVERT: X 64 ASP cc_start: 0.9691 (p0) cc_final: 0.9470 (p0) REVERT: X 69 GLU cc_start: 0.9699 (mm-30) cc_final: 0.9490 (mm-30) REVERT: Y 9 LYS cc_start: 0.9370 (pttm) cc_final: 0.9160 (mmmt) REVERT: 0 11 LYS cc_start: 0.9522 (mmmm) cc_final: 0.9228 (mmtm) REVERT: 0 12 ARG cc_start: 0.9502 (ttm110) cc_final: 0.9159 (ttp80) REVERT: 0 51 ARG cc_start: 0.8934 (ptm-80) cc_final: 0.8574 (ptm-80) REVERT: 1 9 LYS cc_start: 0.8210 (ttpt) cc_final: 0.7720 (mttt) REVERT: 1 32 LYS cc_start: 0.9064 (ptmt) cc_final: 0.8833 (ttmt) REVERT: 1 35 LEU cc_start: 0.8726 (tt) cc_final: 0.8500 (tt) REVERT: 1 46 VAL cc_start: 0.9052 (t) cc_final: 0.8775 (p) REVERT: 1 49 LYS cc_start: 0.8699 (mmtp) cc_final: 0.8335 (mmmt) REVERT: 2 6 GLN cc_start: 0.9200 (mm-40) cc_final: 0.8745 (mm110) REVERT: 2 8 SER cc_start: 0.9059 (t) cc_final: 0.8740 (p) REVERT: 2 11 LYS cc_start: 0.9026 (tttt) cc_final: 0.8658 (tttt) REVERT: 2 13 ASN cc_start: 0.9143 (m-40) cc_final: 0.8299 (t0) REVERT: 2 14 ARG cc_start: 0.8528 (ttm110) cc_final: 0.7542 (ttm110) REVERT: 2 28 ARG cc_start: 0.8944 (ttm110) cc_final: 0.8384 (ttm110) REVERT: 3 5 THR cc_start: 0.9425 (m) cc_final: 0.9026 (t) REVERT: 4 2 LYS cc_start: 0.8582 (mmmm) cc_final: 0.8162 (mmtt) REVERT: 4 16 ILE cc_start: 0.9128 (mm) cc_final: 0.8458 (mm) REVERT: 4 35 GLN cc_start: 0.8758 (pm20) cc_final: 0.8182 (pm20) REVERT: 5 1 MET cc_start: 0.5332 (tpt) cc_final: 0.3941 (tmm) REVERT: 5 3 LEU cc_start: 0.9230 (OUTLIER) cc_final: 0.8759 (mp) REVERT: 5 40 GLU cc_start: 0.5270 (OUTLIER) cc_final: 0.4807 (mp0) REVERT: 5 123 ILE cc_start: 0.7864 (OUTLIER) cc_final: 0.7558 (tt) REVERT: b 20 ARG cc_start: 0.7850 (OUTLIER) cc_final: 0.7384 (tmm-80) REVERT: b 26 MET cc_start: 0.8117 (mtp) cc_final: 0.7910 (mtt) REVERT: b 44 LYS cc_start: 0.9259 (OUTLIER) cc_final: 0.8936 (mmtm) REVERT: b 68 PHE cc_start: 0.9111 (m-10) cc_final: 0.8811 (m-10) REVERT: b 88 GLN cc_start: 0.8285 (mm-40) cc_final: 0.7685 (pm20) REVERT: b 99 MET cc_start: 0.9109 (ptp) cc_final: 0.8624 (ptp) REVERT: b 103 TRP cc_start: 0.9346 (t-100) cc_final: 0.9075 (t-100) REVERT: b 107 ARG cc_start: 0.9465 (ttp-170) cc_final: 0.9207 (ttp80) REVERT: b 117 GLU cc_start: 0.8711 (pp20) cc_final: 0.8312 (pp20) REVERT: b 141 GLU cc_start: 0.9516 (mt-10) cc_final: 0.9208 (mt-10) REVERT: b 144 GLU cc_start: 0.9400 (pp20) cc_final: 0.9185 (pp20) REVERT: b 163 ILE cc_start: 0.8881 (OUTLIER) cc_final: 0.8658 (tp) REVERT: b 166 ASP cc_start: 0.9261 (t0) cc_final: 0.8849 (t0) REVERT: b 202 ASN cc_start: 0.8736 (OUTLIER) cc_final: 0.7673 (t0) REVERT: c 18 ASN cc_start: 0.8362 (m-40) cc_final: 0.7879 (m110) REVERT: c 28 PHE cc_start: 0.9269 (t80) cc_final: 0.9008 (t80) REVERT: c 71 ARG cc_start: 0.9277 (mtt180) cc_final: 0.8942 (mtp180) REVERT: c 111 ASP cc_start: 0.8953 (t0) cc_final: 0.8285 (t0) REVERT: c 114 LEU cc_start: 0.9723 (mt) cc_final: 0.9407 (mm) REVERT: c 128 MET cc_start: 0.8251 (ttp) cc_final: 0.8020 (ttp) REVERT: c 129 PHE cc_start: 0.9313 (p90) cc_final: 0.8913 (p90) REVERT: c 160 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8638 (mm-30) REVERT: d 53 GLN cc_start: 0.9528 (mt0) cc_final: 0.9148 (mt0) REVERT: d 54 LEU cc_start: 0.9672 (OUTLIER) cc_final: 0.9458 (tt) REVERT: d 58 GLN cc_start: 0.8394 (tm-30) cc_final: 0.7173 (tm-30) REVERT: d 62 ARG cc_start: 0.8462 (mmt90) cc_final: 0.8222 (mtt-85) REVERT: d 102 TYR cc_start: 0.8858 (t80) cc_final: 0.8655 (t80) REVERT: d 123 MET cc_start: 0.8743 (tpp) cc_final: 0.8422 (tpp) REVERT: d 139 ASN cc_start: 0.9401 (t0) cc_final: 0.8976 (p0) REVERT: d 140 ASP cc_start: 0.8544 (p0) cc_final: 0.8284 (p0) REVERT: d 202 LEU cc_start: 0.9367 (tp) cc_final: 0.8933 (tp) REVERT: e 13 LYS cc_start: 0.8910 (OUTLIER) cc_final: 0.8420 (ptmm) REVERT: e 47 PHE cc_start: 0.9218 (p90) cc_final: 0.8842 (p90) REVERT: e 51 LYS cc_start: 0.8820 (ttpt) cc_final: 0.8558 (ttpt) REVERT: e 64 GLU cc_start: 0.8820 (OUTLIER) cc_final: 0.8153 (tm-30) REVERT: e 68 ARG cc_start: 0.8214 (mtm110) cc_final: 0.6812 (mtm110) REVERT: e 69 ASN cc_start: 0.9256 (t0) cc_final: 0.8764 (t0) REVERT: e 122 VAL cc_start: 0.8279 (OUTLIER) cc_final: 0.7897 (m) REVERT: e 127 TYR cc_start: 0.8498 (m-80) cc_final: 0.8265 (m-80) REVERT: e 137 ARG cc_start: 0.9322 (tpp80) cc_final: 0.8125 (ttm170) REVERT: e 145 ASN cc_start: 0.8917 (m-40) cc_final: 0.8654 (m-40) REVERT: e 156 ARG cc_start: 0.7335 (OUTLIER) cc_final: 0.6435 (ttp80) REVERT: f 56 LYS cc_start: 0.9053 (mttt) cc_final: 0.8679 (tptp) REVERT: f 62 MET cc_start: 0.8480 (mmm) cc_final: 0.8268 (mmm) REVERT: f 79 ARG cc_start: 0.8668 (ttp80) cc_final: 0.8380 (ttp-110) REVERT: f 80 PHE cc_start: 0.9071 (m-80) cc_final: 0.8649 (m-80) REVERT: f 81 ASN cc_start: 0.8821 (t0) cc_final: 0.8554 (t0) REVERT: f 90 MET cc_start: 0.6787 (mmm) cc_final: 0.5820 (mmt) REVERT: g 30 MET cc_start: 0.8310 (ttp) cc_final: 0.7885 (ttp) REVERT: g 73 GLU cc_start: 0.9362 (pt0) cc_final: 0.9097 (pm20) REVERT: g 122 GLU cc_start: 0.9182 (mm-30) cc_final: 0.8687 (mm-30) REVERT: h 41 GLU cc_start: 0.9549 (tm-30) cc_final: 0.9265 (tm-30) REVERT: h 117 GLN cc_start: 0.9476 (mm-40) cc_final: 0.8993 (mp10) REVERT: h 123 GLU cc_start: 0.8486 (tm-30) cc_final: 0.8024 (tm-30) REVERT: i 45 MET cc_start: 0.9292 (tmm) cc_final: 0.9053 (tmm) REVERT: i 52 GLU cc_start: 0.9199 (mm-30) cc_final: 0.8729 (mp0) REVERT: i 55 ASP cc_start: 0.8048 (p0) cc_final: 0.7847 (p0) REVERT: i 122 ARG cc_start: 0.7364 (tpp80) cc_final: 0.6794 (tpp80) REVERT: i 128 LYS cc_start: 0.9367 (ttmm) cc_final: 0.8699 (ttpp) REVERT: j 42 LEU cc_start: 0.8477 (mt) cc_final: 0.7992 (mt) REVERT: j 46 LYS cc_start: 0.7947 (tppt) cc_final: 0.7745 (tppt) REVERT: j 67 ILE cc_start: 0.8381 (mm) cc_final: 0.8103 (mm) REVERT: k 37 GLN cc_start: 0.9339 (mp10) cc_final: 0.8862 (tm-30) REVERT: k 55 ARG cc_start: 0.9105 (mtm-85) cc_final: 0.8876 (mtm-85) REVERT: k 60 PHE cc_start: 0.9160 (t80) cc_final: 0.8883 (t80) REVERT: k 63 GLN cc_start: 0.9618 (tt0) cc_final: 0.9289 (tm-30) REVERT: k 69 CYS cc_start: 0.9339 (t) cc_final: 0.9045 (t) REVERT: k 93 GLU cc_start: 0.8741 (tm-30) cc_final: 0.8279 (tm-30) REVERT: k 108 ASN cc_start: 0.9296 (t0) cc_final: 0.9002 (t0) REVERT: l 19 ASN cc_start: 0.9306 (t0) cc_final: 0.8424 (t0) REVERT: l 61 GLU cc_start: 0.8891 (tp30) cc_final: 0.8617 (mm-30) REVERT: m 11 HIS cc_start: 0.9449 (t70) cc_final: 0.9181 (t-90) REVERT: m 40 GLU cc_start: 0.8889 (pt0) cc_final: 0.8554 (mp0) REVERT: m 55 LEU cc_start: 0.9438 (mm) cc_final: 0.9231 (pp) REVERT: m 68 LEU cc_start: 0.8441 (tp) cc_final: 0.8201 (tp) REVERT: m 79 LEU cc_start: 0.9708 (mt) cc_final: 0.9358 (tp) REVERT: n 3 GLN cc_start: 0.8221 (mp10) cc_final: 0.7968 (mp10) REVERT: n 4 SER cc_start: 0.9342 (p) cc_final: 0.9088 (t) REVERT: n 76 LYS cc_start: 0.9171 (tptm) cc_final: 0.8686 (tppt) REVERT: n 86 GLU cc_start: 0.9656 (tp30) cc_final: 0.9203 (tm-30) REVERT: n 90 ARG cc_start: 0.9328 (ttm-80) cc_final: 0.8876 (ttm-80) REVERT: o 31 LEU cc_start: 0.9674 (mt) cc_final: 0.9362 (mt) REVERT: p 1 MET cc_start: 0.8619 (ppp) cc_final: 0.8219 (ppp) REVERT: p 8 ARG cc_start: 0.8806 (tpt-90) cc_final: 0.8401 (tpt90) REVERT: p 52 LEU cc_start: 0.9576 (tp) cc_final: 0.9352 (tt) REVERT: p 76 LYS cc_start: 0.9520 (mtmm) cc_final: 0.8978 (pttt) REVERT: q 5 ARG cc_start: 0.6657 (ttt180) cc_final: 0.6316 (ttt180) REVERT: q 7 LEU cc_start: 0.8773 (mp) cc_final: 0.8516 (tp) REVERT: q 8 GLN cc_start: 0.8252 (mm-40) cc_final: 0.7745 (mm-40) REVERT: q 38 LYS cc_start: 0.9610 (mtmm) cc_final: 0.9331 (mmmt) REVERT: q 66 LEU cc_start: 0.8601 (OUTLIER) cc_final: 0.8386 (pp) REVERT: q 71 SER cc_start: 0.9207 (m) cc_final: 0.8731 (t) REVERT: r 21 ASP cc_start: 0.7936 (t70) cc_final: 0.7332 (t70) REVERT: r 23 LYS cc_start: 0.9060 (mtmm) cc_final: 0.8650 (mtmm) REVERT: r 31 TYR cc_start: 0.9194 (m-80) cc_final: 0.8928 (m-80) REVERT: r 37 LYS cc_start: 0.9536 (mtpt) cc_final: 0.9128 (mtpp) REVERT: r 60 ARG cc_start: 0.9177 (mtp180) cc_final: 0.8558 (mtp180) REVERT: t 12 GLN cc_start: 0.9306 (mt0) cc_final: 0.8814 (mp10) REVERT: t 28 ARG cc_start: 0.9277 (ptp-170) cc_final: 0.8989 (ptp-170) REVERT: t 47 GLN cc_start: 0.9530 (tp-100) cc_final: 0.9136 (tp-100) REVERT: u 6 ARG cc_start: 0.6242 (OUTLIER) cc_final: 0.5514 (mmm160) REVERT: u 9 GLU cc_start: 0.8599 (mp0) cc_final: 0.8351 (tm-30) REVERT: u 18 PHE cc_start: 0.7683 (t80) cc_final: 0.7454 (t80) REVERT: v 108 GLU cc_start: 0.9184 (tp30) cc_final: 0.8906 (tp30) REVERT: v 112 PHE cc_start: 0.8147 (m-80) cc_final: 0.7805 (m-80) REVERT: v 113 LEU cc_start: 0.9274 (mt) cc_final: 0.9040 (mt) REVERT: v 127 PHE cc_start: 0.8718 (t80) cc_final: 0.8508 (t80) REVERT: v 134 MET cc_start: 0.9131 (tpt) cc_final: 0.8585 (tpt) REVERT: v 135 TYR cc_start: 0.9682 (m-80) cc_final: 0.9376 (m-10) REVERT: v 159 TYR cc_start: 0.9221 (m-80) cc_final: 0.8883 (m-80) REVERT: v 161 GLU cc_start: 0.7804 (mt-10) cc_final: 0.7438 (mt-10) REVERT: v 205 VAL cc_start: 0.9263 (t) cc_final: 0.8768 (p) REVERT: v 249 LEU cc_start: 0.9452 (mm) cc_final: 0.9234 (mm) REVERT: v 269 LYS cc_start: 0.6613 (tttt) cc_final: 0.6023 (tttt) REVERT: v 283 MET cc_start: 0.9171 (tmm) cc_final: 0.8755 (mmt) REVERT: v 295 ARG cc_start: 0.9317 (mtt180) cc_final: 0.8738 (mmt-90) REVERT: v 311 ASN cc_start: 0.9204 (t0) cc_final: 0.8634 (t0) REVERT: v 314 GLN cc_start: 0.8962 (tm-30) cc_final: 0.8589 (tm-30) REVERT: v 334 GLU cc_start: 0.8931 (OUTLIER) cc_final: 0.8625 (mp0) REVERT: v 342 GLU cc_start: 0.9579 (mt-10) cc_final: 0.9277 (mt-10) REVERT: w 16 PHE cc_start: 0.7018 (m-80) cc_final: 0.6809 (m-80) REVERT: w 75 MET cc_start: 0.8894 (mpp) cc_final: 0.8538 (mpp) REVERT: w 77 PHE cc_start: 0.7983 (OUTLIER) cc_final: 0.7730 (t80) REVERT: w 95 PHE cc_start: 0.8918 (OUTLIER) cc_final: 0.8677 (m-10) REVERT: w 127 MET cc_start: 0.9528 (mmm) cc_final: 0.9240 (mmm) REVERT: w 156 ASP cc_start: 0.8215 (OUTLIER) cc_final: 0.7808 (p0) REVERT: w 191 TYR cc_start: 0.8984 (OUTLIER) cc_final: 0.8625 (m-80) REVERT: w 365 LEU cc_start: 0.8204 (OUTLIER) cc_final: 0.7891 (mm) REVERT: w 510 ASN cc_start: 0.9018 (m110) cc_final: 0.8783 (t0) outliers start: 488 outliers final: 333 residues processed: 2274 average time/residue: 1.2598 time to fit residues: 4904.3596 Evaluate side-chains 2227 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 371 poor density : 1856 time to evaluate : 6.410 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 15 VAL Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 76 VAL Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 113 ASP Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 182 LYS Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 203 VAL Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 269 ARG Chi-restraints excluded: chain D residue 5 VAL Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 74 GLU Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 100 LEU Chi-restraints excluded: chain D residue 112 THR Chi-restraints excluded: chain D residue 121 THR Chi-restraints excluded: chain D residue 133 THR Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 174 SER Chi-restraints excluded: chain D residue 185 ASN Chi-restraints excluded: chain D residue 197 THR Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 90 GLN Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 152 GLU Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain F residue 6 TYR Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain F residue 128 SER Chi-restraints excluded: chain F residue 133 GLU 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 19 ASN Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain H residue 11 ASN Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain H residue 145 ASN Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 35 MET Chi-restraints excluded: chain I residue 117 THR Chi-restraints excluded: chain J residue 44 TYR Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 93 ILE Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 58 LEU 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 85 VAL Chi-restraints excluded: chain K residue 89 ASN Chi-restraints excluded: chain K residue 97 THR Chi-restraints excluded: chain K residue 104 THR Chi-restraints excluded: chain K residue 121 GLU Chi-restraints excluded: chain L residue 27 LEU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 118 THR 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 7 THR Chi-restraints excluded: chain M residue 58 LYS Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 89 VAL Chi-restraints excluded: chain M residue 95 LEU Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 78 LYS Chi-restraints excluded: chain N residue 95 THR Chi-restraints excluded: chain N residue 106 ASP Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 46 GLU Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 49 ILE Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 64 SER Chi-restraints excluded: chain P residue 84 SER Chi-restraints excluded: chain Q residue 38 VAL Chi-restraints excluded: chain Q residue 73 ILE Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain S residue 27 LYS Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 55 ILE Chi-restraints excluded: chain S residue 62 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 108 SER Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain T residue 92 ASN Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 41 VAL Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain V residue 44 HIS Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 89 ILE Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 64 LYS Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 56 ARG Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 49 ASP Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 23 LEU Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 26 SER Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 42 VAL Chi-restraints excluded: chain 2 residue 3 ARG Chi-restraints excluded: chain 2 residue 9 VAL Chi-restraints excluded: chain 2 residue 10 LEU Chi-restraints excluded: chain 3 residue 11 LYS Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 4 residue 17 VAL Chi-restraints excluded: chain 5 residue 3 LEU Chi-restraints excluded: chain 5 residue 5 LEU Chi-restraints excluded: chain 5 residue 40 GLU Chi-restraints excluded: chain 5 residue 50 VAL Chi-restraints excluded: chain 5 residue 60 LEU Chi-restraints excluded: chain 5 residue 123 ILE Chi-restraints excluded: chain b residue 20 ARG Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 44 LYS Chi-restraints excluded: chain b residue 69 VAL Chi-restraints excluded: chain b residue 77 GLU Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain b residue 209 VAL Chi-restraints excluded: chain c residue 32 LEU Chi-restraints excluded: chain c residue 46 LEU Chi-restraints excluded: chain c residue 66 THR Chi-restraints excluded: chain c residue 88 LYS Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 113 LYS Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 175 HIS Chi-restraints excluded: chain c residue 197 VAL Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 92 LEU Chi-restraints excluded: chain d residue 100 VAL Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 144 ILE Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain d residue 186 GLU Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain e residue 13 LYS Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 64 GLU Chi-restraints excluded: chain e residue 70 MET Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 79 THR Chi-restraints excluded: chain e residue 122 VAL Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain e residue 156 ARG Chi-restraints excluded: chain f residue 35 LYS Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain f residue 82 ASP Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 65 LEU Chi-restraints excluded: chain g residue 68 VAL Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain g residue 138 GLU Chi-restraints excluded: chain h residue 13 ILE Chi-restraints excluded: chain h residue 17 GLN Chi-restraints excluded: chain h residue 49 LYS Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 116 ARG Chi-restraints excluded: chain h residue 125 ILE Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 56 MET Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain j residue 52 LEU Chi-restraints excluded: chain j residue 53 ILE Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 82 LYS Chi-restraints excluded: chain j residue 100 ILE Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 17 ASP Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 58 THR Chi-restraints excluded: chain k residue 64 VAL Chi-restraints excluded: chain k residue 78 ILE Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 105 ARG Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 29 LYS Chi-restraints excluded: chain l residue 52 CYS Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 58 ASN Chi-restraints excluded: chain l residue 62 VAL Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 103 CYS Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain m residue 101 THR Chi-restraints excluded: chain n residue 32 ASP Chi-restraints excluded: chain n residue 58 SER Chi-restraints excluded: chain n residue 62 ASN Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 26 VAL Chi-restraints excluded: chain o residue 74 VAL Chi-restraints excluded: chain o residue 86 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 31 ARG Chi-restraints excluded: chain p residue 35 ARG Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain r residue 28 LEU Chi-restraints excluded: chain r residue 30 ASN Chi-restraints excluded: chain r residue 32 ILE Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain s residue 24 SER Chi-restraints excluded: chain s residue 30 LEU Chi-restraints excluded: chain s residue 48 ILE Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 63 ASP Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 15 LYS Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 20 ASN Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 30 PHE Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 65 LEU Chi-restraints excluded: chain u residue 6 ARG Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain u residue 42 THR Chi-restraints excluded: chain v residue 130 ASP Chi-restraints excluded: chain v residue 136 SER Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 191 GLU Chi-restraints excluded: chain v residue 198 THR Chi-restraints excluded: chain v residue 201 CYS Chi-restraints excluded: chain v residue 211 ASP Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 224 ILE Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 244 ILE Chi-restraints excluded: chain v residue 251 THR Chi-restraints excluded: chain v residue 255 VAL Chi-restraints excluded: chain v residue 256 GLU 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 278 ILE Chi-restraints excluded: chain v residue 309 THR Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 334 GLU Chi-restraints excluded: chain v residue 339 MET Chi-restraints excluded: chain v residue 340 LEU Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 6 TYR Chi-restraints excluded: chain w residue 18 ILE Chi-restraints excluded: chain w residue 77 PHE Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 95 PHE Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain w residue 156 ASP Chi-restraints excluded: chain w residue 185 LEU Chi-restraints excluded: chain w residue 191 TYR Chi-restraints excluded: chain w residue 254 VAL Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 313 ASP Chi-restraints excluded: chain w residue 338 LYS Chi-restraints excluded: chain w residue 365 LEU Chi-restraints excluded: chain w residue 401 ILE Chi-restraints excluded: chain w residue 448 VAL Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1111 random chunks: chunk 894 optimal weight: 9.9990 chunk 609 optimal weight: 7.9990 chunk 15 optimal weight: 20.0000 chunk 799 optimal weight: 7.9990 chunk 443 optimal weight: 10.0000 chunk 916 optimal weight: 5.9990 chunk 742 optimal weight: 20.0000 chunk 1 optimal weight: 20.0000 chunk 548 optimal weight: 9.9990 chunk 963 optimal weight: 0.9980 chunk 270 optimal weight: 10.0000 overall best weight: 6.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 130 GLN D 173 GLN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 5 GLN M 3 GLN ** M 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 GLN ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 8 GLN 0 3 GLN 2 16 HIS ** 2 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 177 ASN ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 60 GLN ** e 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 129 ASN ** h 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 248 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 411 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8652 moved from start: 0.6181 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 164530 Z= 0.245 Angle : 0.645 16.511 245168 Z= 0.331 Chirality : 0.036 0.278 31209 Planarity : 0.005 0.070 13879 Dihedral : 23.854 179.522 79850 Min Nonbonded Distance : 1.988 Molprobity Statistics. All-atom Clashscore : 24.30 Ramachandran Plot: Outliers : 0.27 % Allowed : 9.20 % Favored : 90.53 % Rotamer: Outliers : 7.45 % Allowed : 28.35 % Favored : 64.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.29 % 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: -1.84 (0.10), residues: 6633 helix: -0.02 (0.11), residues: 2146 sheet: -1.27 (0.15), residues: 1065 loop : -2.03 (0.10), residues: 3422 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP Q 60 HIS 0.030 0.002 HIS f 55 PHE 0.049 0.002 PHE u 36 TYR 0.044 0.002 TYR b 212 ARG 0.012 0.001 ARG w 314 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2395 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 403 poor density : 1992 time to evaluate : 6.212 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: C 59 GLN cc_start: 0.8470 (mt0) cc_final: 0.7999 (mt0) REVERT: C 65 ASP cc_start: 0.8943 (t70) cc_final: 0.8475 (t0) REVERT: C 69 ASN cc_start: 0.9478 (OUTLIER) cc_final: 0.9166 (p0) REVERT: C 78 GLU cc_start: 0.8903 (tm-30) cc_final: 0.8427 (tm-30) REVERT: C 81 GLU cc_start: 0.7764 (mm-30) cc_final: 0.7514 (mm-30) REVERT: C 116 GLN cc_start: 0.8643 (tt0) cc_final: 0.8342 (mm-40) REVERT: C 131 MET cc_start: 0.7656 (mpp) cc_final: 0.7204 (mpp) REVERT: C 144 GLU cc_start: 0.8625 (mt-10) cc_final: 0.7773 (mt-10) REVERT: C 152 GLN cc_start: 0.8357 (mm-40) cc_final: 0.8138 (mm-40) REVERT: C 173 LEU cc_start: 0.9778 (mt) cc_final: 0.9409 (mm) REVERT: C 224 MET cc_start: 0.8627 (OUTLIER) cc_final: 0.7937 (mtt) REVERT: C 247 TRP cc_start: 0.9515 (m-90) cc_final: 0.9093 (m-90) REVERT: C 268 ARG cc_start: 0.8899 (tmm-80) cc_final: 0.8116 (tmm-80) REVERT: D 1 MET cc_start: 0.8210 (tmm) cc_final: 0.7560 (tmm) REVERT: D 4 LEU cc_start: 0.8411 (mm) cc_final: 0.8042 (mm) REVERT: D 28 GLU cc_start: 0.8961 (tm-30) cc_final: 0.8702 (tm-30) REVERT: D 36 GLN cc_start: 0.8540 (tm-30) cc_final: 0.8028 (tm-30) REVERT: D 64 GLU cc_start: 0.9528 (mt-10) cc_final: 0.9059 (mm-30) REVERT: D 84 LEU cc_start: 0.9434 (OUTLIER) cc_final: 0.9127 (mp) REVERT: D 118 PHE cc_start: 0.9076 (t80) cc_final: 0.8491 (t80) REVERT: D 126 ASN cc_start: 0.9491 (m-40) cc_final: 0.9229 (m-40) REVERT: D 165 MET cc_start: 0.9206 (ttm) cc_final: 0.8673 (ttt) REVERT: D 172 VAL cc_start: 0.9485 (OUTLIER) cc_final: 0.9276 (p) REVERT: E 60 TRP cc_start: 0.9461 (p90) cc_final: 0.9113 (p90) REVERT: E 61 ARG cc_start: 0.8826 (ttp-110) cc_final: 0.8275 (ttp80) REVERT: E 67 ARG cc_start: 0.8898 (mtt180) cc_final: 0.8481 (mtt180) REVERT: E 74 LYS cc_start: 0.9328 (mtmt) cc_final: 0.9009 (mtpp) REVERT: E 90 GLN cc_start: 0.9668 (pm20) cc_final: 0.9203 (pm20) REVERT: E 94 GLN cc_start: 0.9456 (pt0) cc_final: 0.8945 (pt0) REVERT: E 115 GLN cc_start: 0.9622 (mm-40) cc_final: 0.9288 (mm110) REVERT: E 116 ASP cc_start: 0.9279 (m-30) cc_final: 0.9040 (t70) REVERT: E 152 GLU cc_start: 0.9429 (OUTLIER) cc_final: 0.8475 (tm-30) REVERT: E 164 LEU cc_start: 0.9340 (OUTLIER) cc_final: 0.8972 (tt) REVERT: E 184 ASP cc_start: 0.9009 (m-30) cc_final: 0.8584 (m-30) REVERT: F 16 MET cc_start: 0.9322 (mmp) cc_final: 0.9027 (tpp) REVERT: F 95 MET cc_start: 0.9042 (OUTLIER) cc_final: 0.8628 (mtp) REVERT: F 98 PHE cc_start: 0.9667 (t80) cc_final: 0.9225 (t80) REVERT: F 153 ILE cc_start: 0.9684 (mm) cc_final: 0.9440 (tp) REVERT: F 176 PHE cc_start: 0.7576 (OUTLIER) cc_final: 0.7338 (m-80) REVERT: G 34 ARG cc_start: 0.7634 (mmm-85) cc_final: 0.7269 (mmm-85) REVERT: G 54 ARG cc_start: 0.8171 (mtp180) cc_final: 0.7237 (mtp180) REVERT: G 148 ARG cc_start: 0.8718 (ttp80) cc_final: 0.8228 (ttp80) REVERT: G 154 GLU cc_start: 0.9214 (tt0) cc_final: 0.9000 (tt0) REVERT: G 166 GLU cc_start: 0.9011 (tt0) cc_final: 0.7947 (tm-30) REVERT: G 169 ARG cc_start: 0.9021 (mmp80) cc_final: 0.8783 (mmp80) REVERT: H 1 MET cc_start: 0.9058 (mmm) cc_final: 0.8350 (mmm) REVERT: H 25 TYR cc_start: 0.9478 (t80) cc_final: 0.9166 (t80) REVERT: H 114 GLU cc_start: 0.8756 (tt0) cc_final: 0.8548 (pp20) REVERT: I 16 MET cc_start: 0.5520 (tpt) cc_final: 0.4627 (ttt) REVERT: I 33 ASN cc_start: 0.7342 (t0) cc_final: 0.6666 (p0) REVERT: I 71 LYS cc_start: 0.5217 (OUTLIER) cc_final: 0.4869 (ttpp) REVERT: I 105 LEU cc_start: 0.8176 (mm) cc_final: 0.7923 (mm) REVERT: I 116 MET cc_start: 0.5909 (ttm) cc_final: 0.5421 (ttm) REVERT: I 124 MET cc_start: 0.8259 (mtm) cc_final: 0.7475 (ptm) REVERT: J 1 MET cc_start: 0.8744 (mmm) cc_final: 0.8470 (tmm) REVERT: J 28 LEU cc_start: 0.9380 (mm) cc_final: 0.9120 (mm) REVERT: J 31 GLU cc_start: 0.9493 (tp30) cc_final: 0.8966 (mm-30) REVERT: J 52 ASP cc_start: 0.8747 (p0) cc_final: 0.8012 (p0) REVERT: J 91 GLU cc_start: 0.9161 (mt-10) cc_final: 0.8705 (mt-10) REVERT: J 92 MET cc_start: 0.9505 (tpp) cc_final: 0.9298 (tpt) REVERT: J 108 MET cc_start: 0.8975 (tpp) cc_final: 0.8322 (tpp) REVERT: J 109 LEU cc_start: 0.9092 (mt) cc_final: 0.8787 (tt) REVERT: J 119 PHE cc_start: 0.9471 (t80) cc_final: 0.9078 (t80) REVERT: K 7 MET cc_start: 0.8511 (mmm) cc_final: 0.7452 (mmm) REVERT: K 8 LEU cc_start: 0.9505 (OUTLIER) cc_final: 0.8854 (tp) REVERT: K 18 ARG cc_start: 0.8994 (mtm110) cc_final: 0.8521 (mtm110) REVERT: K 20 MET cc_start: 0.9626 (ttp) cc_final: 0.9157 (tmm) REVERT: K 23 LYS cc_start: 0.8978 (ttmm) cc_final: 0.8465 (ttmm) REVERT: K 28 SER cc_start: 0.9423 (p) cc_final: 0.8865 (m) REVERT: K 29 HIS cc_start: 0.8772 (OUTLIER) cc_final: 0.8515 (m-70) REVERT: K 44 LYS cc_start: 0.9587 (mmtm) cc_final: 0.9246 (mmtt) REVERT: K 58 LEU cc_start: 0.9585 (OUTLIER) cc_final: 0.9267 (pp) REVERT: K 64 ARG cc_start: 0.8835 (mtm-85) cc_final: 0.8482 (mtm-85) REVERT: K 87 LEU cc_start: 0.9420 (mt) cc_final: 0.9108 (mp) REVERT: L 17 LYS cc_start: 0.9312 (mtpt) cc_final: 0.8751 (ptpt) REVERT: L 38 GLN cc_start: 0.9568 (tp-100) cc_final: 0.9118 (tp40) REVERT: L 55 MET cc_start: 0.9066 (tpt) cc_final: 0.8759 (tpp) REVERT: L 58 TYR cc_start: 0.8674 (p90) cc_final: 0.8081 (p90) REVERT: M 17 ASN cc_start: 0.7926 (t0) cc_final: 0.7200 (t0) REVERT: M 45 GLN cc_start: 0.9609 (mt0) cc_final: 0.9391 (mt0) REVERT: M 75 GLU cc_start: 0.8937 (tp30) cc_final: 0.8722 (tp30) REVERT: M 76 LYS cc_start: 0.9482 (mmmm) cc_final: 0.9057 (tppt) REVERT: M 92 TRP cc_start: 0.9497 (m100) cc_final: 0.8947 (m100) REVERT: M 97 GLN cc_start: 0.7609 (mm-40) cc_final: 0.6574 (mm110) REVERT: M 104 GLU cc_start: 0.8304 (tt0) cc_final: 0.7845 (tt0) REVERT: M 111 GLU cc_start: 0.8904 (pm20) cc_final: 0.8660 (pm20) REVERT: N 18 GLN cc_start: 0.9433 (tt0) cc_final: 0.9068 (tm-30) REVERT: N 32 GLU cc_start: 0.9043 (mt-10) cc_final: 0.8177 (tm-30) REVERT: N 34 ILE cc_start: 0.9592 (OUTLIER) cc_final: 0.9354 (mt) REVERT: N 43 GLU cc_start: 0.8974 (tp30) cc_final: 0.8050 (tp30) REVERT: N 49 GLU cc_start: 0.8609 (mm-30) cc_final: 0.8061 (mm-30) REVERT: N 72 ASP cc_start: 0.9108 (t70) cc_final: 0.8595 (t70) REVERT: N 75 ILE cc_start: 0.9805 (mm) cc_final: 0.9560 (mm) REVERT: N 78 LYS cc_start: 0.9369 (ttpt) cc_final: 0.9086 (ttpt) REVERT: N 94 TYR cc_start: 0.9032 (m-80) cc_final: 0.7998 (m-10) REVERT: N 110 MET cc_start: 0.8884 (mmm) cc_final: 0.8280 (mmm) REVERT: O 12 THR cc_start: 0.9734 (m) cc_final: 0.9491 (p) REVERT: O 36 TYR cc_start: 0.8780 (m-80) cc_final: 0.8410 (m-80) REVERT: O 76 LYS cc_start: 0.9776 (tttt) cc_final: 0.9442 (ptpp) REVERT: O 85 LYS cc_start: 0.9581 (mmtm) cc_final: 0.9348 (mmtm) REVERT: O 88 LYS cc_start: 0.9478 (ttmm) cc_final: 0.8975 (mmtm) REVERT: O 98 GLN cc_start: 0.9084 (tp-100) cc_final: 0.8588 (tm-30) REVERT: O 103 VAL cc_start: 0.9273 (OUTLIER) cc_final: 0.8991 (p) REVERT: O 115 LEU cc_start: 0.9586 (tp) cc_final: 0.9348 (tp) REVERT: P 8 GLU cc_start: 0.9335 (mm-30) cc_final: 0.9133 (mm-30) REVERT: P 55 HIS cc_start: 0.8763 (m-70) cc_final: 0.8016 (m170) REVERT: P 81 ASP cc_start: 0.9288 (t0) cc_final: 0.9067 (m-30) REVERT: P 87 ARG cc_start: 0.8219 (mtp85) cc_final: 0.7893 (mtp85) REVERT: Q 2 ARG cc_start: 0.9167 (ttt-90) cc_final: 0.8235 (ttt180) REVERT: Q 18 LYS cc_start: 0.9582 (mmtt) cc_final: 0.9087 (mmtt) REVERT: Q 55 GLN cc_start: 0.9390 (mt0) cc_final: 0.9022 (mt0) REVERT: Q 100 PHE cc_start: 0.8780 (m-80) cc_final: 0.8362 (m-80) REVERT: R 10 LYS cc_start: 0.8429 (OUTLIER) cc_final: 0.8093 (ptpp) REVERT: R 46 GLU cc_start: 0.8589 (mp0) cc_final: 0.8242 (mm-30) REVERT: R 73 LYS cc_start: 0.9263 (mtpp) cc_final: 0.8853 (mmmt) REVERT: R 74 ILE cc_start: 0.9348 (mt) cc_final: 0.8859 (mt) REVERT: R 79 ARG cc_start: 0.8749 (ptp90) cc_final: 0.8448 (ptp90) REVERT: R 83 TYR cc_start: 0.9444 (t80) cc_final: 0.8897 (t80) REVERT: R 87 GLN cc_start: 0.8695 (tp40) cc_final: 0.8351 (tp40) REVERT: S 67 ASP cc_start: 0.9124 (m-30) cc_final: 0.8616 (p0) REVERT: S 77 ASP cc_start: 0.9297 (m-30) cc_final: 0.8855 (m-30) REVERT: S 84 ARG cc_start: 0.9245 (mmt-90) cc_final: 0.8799 (mmt90) REVERT: S 90 LYS cc_start: 0.9565 (mmtp) cc_final: 0.9191 (mptt) REVERT: T 1 MET cc_start: 0.4914 (ptm) cc_final: 0.3178 (mmm) REVERT: T 24 MET cc_start: 0.9368 (tpp) cc_final: 0.9084 (tpp) REVERT: T 25 GLU cc_start: 0.8883 (pt0) cc_final: 0.8570 (pp20) REVERT: T 37 ASP cc_start: 0.8876 (p0) cc_final: 0.8573 (p0) REVERT: T 42 GLU cc_start: 0.8801 (pt0) cc_final: 0.8566 (pt0) REVERT: T 54 GLU cc_start: 0.8729 (pt0) cc_final: 0.8184 (pm20) REVERT: T 76 ARG cc_start: 0.9234 (mtp85) cc_final: 0.8764 (mtp85) REVERT: T 77 ARG cc_start: 0.8964 (mmt90) cc_final: 0.8429 (mmt90) REVERT: U 61 GLU cc_start: 0.9467 (mp0) cc_final: 0.8349 (tp30) REVERT: U 87 GLU cc_start: 0.8763 (mt-10) cc_final: 0.8442 (mt-10) REVERT: V 7 GLU cc_start: 0.8381 (tm-30) cc_final: 0.8121 (tm-30) REVERT: V 50 MET cc_start: 0.9142 (tpp) cc_final: 0.8790 (tpp) REVERT: V 78 GLN cc_start: 0.8924 (OUTLIER) cc_final: 0.8553 (mt0) REVERT: W 10 ARG cc_start: 0.8430 (ptt-90) cc_final: 0.8041 (ptt-90) REVERT: W 13 GLU cc_start: 0.9017 (tt0) cc_final: 0.8716 (tt0) REVERT: W 35 ARG cc_start: 0.8795 (tpp80) cc_final: 0.8546 (tpp80) REVERT: W 36 GLN cc_start: 0.9034 (pt0) cc_final: 0.8728 (pt0) REVERT: W 51 ARG cc_start: 0.8994 (ptm160) cc_final: 0.8720 (ptm160) REVERT: W 68 LYS cc_start: 0.8465 (tptt) cc_final: 0.8173 (tptt) REVERT: W 74 LYS cc_start: 0.9536 (mttt) cc_final: 0.9217 (mtmt) REVERT: X 2 ARG cc_start: 0.8724 (mtt90) cc_final: 0.8406 (mtm180) REVERT: X 9 LYS cc_start: 0.9083 (mttm) cc_final: 0.8828 (mttm) REVERT: X 16 ASN cc_start: 0.8963 (m110) cc_final: 0.8666 (m-40) REVERT: X 24 THR cc_start: 0.9411 (m) cc_final: 0.9152 (p) REVERT: X 25 LYS cc_start: 0.9068 (mmmm) cc_final: 0.8548 (mmmm) REVERT: X 27 ARG cc_start: 0.8549 (ttm110) cc_final: 0.8140 (mtm-85) REVERT: X 37 PHE cc_start: 0.9288 (m-80) cc_final: 0.9044 (m-80) REVERT: X 64 ASP cc_start: 0.9681 (p0) cc_final: 0.9451 (p0) REVERT: X 69 GLU cc_start: 0.9658 (mm-30) cc_final: 0.9365 (mm-30) REVERT: X 75 GLU cc_start: 0.9258 (tp30) cc_final: 0.8520 (mp0) REVERT: Z 46 MET cc_start: 0.9126 (mmm) cc_final: 0.8574 (mmm) REVERT: 0 6 LYS cc_start: 0.9307 (pttt) cc_final: 0.8862 (ttpt) REVERT: 0 11 LYS cc_start: 0.9519 (mmmm) cc_final: 0.9253 (mmtm) REVERT: 0 36 LYS cc_start: 0.9356 (mmmt) cc_final: 0.9097 (mmmt) REVERT: 0 51 ARG cc_start: 0.8940 (ptm-80) cc_final: 0.8652 (ptm-80) REVERT: 1 9 LYS cc_start: 0.8443 (ttpt) cc_final: 0.8101 (mttt) REVERT: 1 32 LYS cc_start: 0.9028 (ptmt) cc_final: 0.8816 (ttpp) REVERT: 1 49 LYS cc_start: 0.8821 (mmtp) cc_final: 0.8475 (mmmt) REVERT: 2 3 ARG cc_start: 0.8316 (OUTLIER) cc_final: 0.7260 (mmp-170) REVERT: 2 4 THR cc_start: 0.8453 (p) cc_final: 0.7787 (t) REVERT: 2 6 GLN cc_start: 0.9136 (mm-40) cc_final: 0.8661 (mm110) REVERT: 2 8 SER cc_start: 0.9236 (t) cc_final: 0.8892 (p) REVERT: 2 11 LYS cc_start: 0.9044 (tttt) cc_final: 0.8741 (tttt) REVERT: 2 13 ASN cc_start: 0.9209 (m-40) cc_final: 0.8244 (t0) REVERT: 2 26 ASN cc_start: 0.9217 (m-40) cc_final: 0.8935 (t0) REVERT: 2 28 ARG cc_start: 0.9089 (ttm110) cc_final: 0.8599 (ttm110) REVERT: 3 5 THR cc_start: 0.9409 (m) cc_final: 0.9129 (t) REVERT: 3 22 LYS cc_start: 0.8851 (mtpt) cc_final: 0.8578 (mtpt) REVERT: 4 2 LYS cc_start: 0.8639 (mmmm) cc_final: 0.8258 (mmtt) REVERT: 4 16 ILE cc_start: 0.8984 (mm) cc_final: 0.8489 (mm) REVERT: 5 1 MET cc_start: 0.5604 (tpt) cc_final: 0.5310 (tmm) REVERT: 5 3 LEU cc_start: 0.9254 (OUTLIER) cc_final: 0.8930 (mp) REVERT: 5 40 GLU cc_start: 0.5286 (OUTLIER) cc_final: 0.4883 (mp0) REVERT: b 26 MET cc_start: 0.7948 (mtp) cc_final: 0.7730 (mtt) REVERT: b 44 LYS cc_start: 0.9145 (OUTLIER) cc_final: 0.8859 (mmtm) REVERT: b 68 PHE cc_start: 0.9135 (m-10) cc_final: 0.8790 (m-10) REVERT: b 88 GLN cc_start: 0.8365 (mm-40) cc_final: 0.7740 (pm20) REVERT: b 99 MET cc_start: 0.9069 (ptp) cc_final: 0.8521 (ptp) REVERT: b 104 LYS cc_start: 0.9001 (mmmt) cc_final: 0.8379 (tppt) REVERT: b 107 ARG cc_start: 0.9547 (ttp-170) cc_final: 0.9159 (ttp80) REVERT: b 117 GLU cc_start: 0.8687 (pp20) cc_final: 0.8383 (pp20) REVERT: b 141 GLU cc_start: 0.9492 (mt-10) cc_final: 0.9196 (mt-10) REVERT: b 144 GLU cc_start: 0.9449 (pp20) cc_final: 0.9230 (pp20) REVERT: b 151 LYS cc_start: 0.9037 (OUTLIER) cc_final: 0.8683 (tttp) REVERT: b 166 ASP cc_start: 0.9290 (t0) cc_final: 0.8919 (t0) REVERT: b 202 ASN cc_start: 0.8862 (OUTLIER) cc_final: 0.7971 (t0) REVERT: c 18 ASN cc_start: 0.8333 (m-40) cc_final: 0.7892 (m110) REVERT: c 28 PHE cc_start: 0.9317 (t80) cc_final: 0.9057 (t80) REVERT: c 71 ARG cc_start: 0.9281 (mtt180) cc_final: 0.8996 (mtp180) REVERT: c 111 ASP cc_start: 0.8989 (t0) cc_final: 0.8297 (t0) REVERT: c 114 LEU cc_start: 0.9709 (mt) cc_final: 0.9402 (mm) REVERT: c 128 MET cc_start: 0.8184 (ttp) cc_final: 0.7846 (ttp) REVERT: c 129 PHE cc_start: 0.9267 (p90) cc_final: 0.8774 (p90) REVERT: c 151 GLU cc_start: 0.8075 (tp30) cc_final: 0.7847 (tp30) REVERT: c 160 GLU cc_start: 0.8994 (mm-30) cc_final: 0.8656 (mm-30) REVERT: d 53 GLN cc_start: 0.9546 (mt0) cc_final: 0.9174 (mt0) REVERT: d 54 LEU cc_start: 0.9671 (OUTLIER) cc_final: 0.9462 (tt) REVERT: d 58 GLN cc_start: 0.8303 (tm-30) cc_final: 0.7198 (tm-30) REVERT: d 93 LEU cc_start: 0.9622 (tp) cc_final: 0.9058 (pp) REVERT: d 104 MET cc_start: 0.9061 (tpp) cc_final: 0.8850 (tpp) REVERT: d 139 ASN cc_start: 0.9341 (t0) cc_final: 0.8949 (p0) REVERT: d 140 ASP cc_start: 0.8571 (p0) cc_final: 0.8361 (p0) REVERT: d 202 LEU cc_start: 0.9344 (tp) cc_final: 0.8898 (tp) REVERT: e 9 GLU cc_start: 0.7304 (mm-30) cc_final: 0.6908 (tp30) REVERT: e 44 ARG cc_start: 0.9184 (mtp-110) cc_final: 0.8099 (mtp85) REVERT: e 47 PHE cc_start: 0.9289 (p90) cc_final: 0.8867 (p90) REVERT: e 51 LYS cc_start: 0.8995 (ttpt) cc_final: 0.8790 (ttpt) REVERT: e 64 GLU cc_start: 0.8842 (OUTLIER) cc_final: 0.8121 (tm-30) REVERT: e 68 ARG cc_start: 0.8125 (mtm110) cc_final: 0.6839 (mtm110) REVERT: e 69 ASN cc_start: 0.9219 (t0) cc_final: 0.8720 (t0) REVERT: e 137 ARG cc_start: 0.9291 (tpp80) cc_final: 0.9056 (ttm-80) REVERT: e 146 MET cc_start: 0.8545 (ttm) cc_final: 0.7610 (tmm) REVERT: e 156 ARG cc_start: 0.7255 (OUTLIER) cc_final: 0.6385 (ttp80) REVERT: f 56 LYS cc_start: 0.8852 (mttt) cc_final: 0.8405 (tptp) REVERT: f 62 MET cc_start: 0.8597 (mmm) cc_final: 0.8263 (mmm) REVERT: f 79 ARG cc_start: 0.8669 (ttp80) cc_final: 0.8074 (ttp-110) REVERT: f 80 PHE cc_start: 0.9119 (m-80) cc_final: 0.8423 (m-80) REVERT: f 81 ASN cc_start: 0.8904 (t0) cc_final: 0.8651 (t0) REVERT: f 93 LYS cc_start: 0.7943 (tppt) cc_final: 0.7505 (tppt) REVERT: g 122 GLU cc_start: 0.9051 (mm-30) cc_final: 0.8737 (mm-30) REVERT: g 143 MET cc_start: 0.9339 (mmm) cc_final: 0.8709 (tpt) REVERT: h 41 GLU cc_start: 0.9525 (tm-30) cc_final: 0.9251 (tm-30) REVERT: h 76 ARG cc_start: 0.9161 (tpt90) cc_final: 0.8002 (mmm160) REVERT: i 45 MET cc_start: 0.9259 (tmm) cc_final: 0.9058 (tmm) REVERT: i 49 GLN cc_start: 0.9533 (tt0) cc_final: 0.8921 (tm-30) REVERT: i 52 GLU cc_start: 0.9209 (mm-30) cc_final: 0.8711 (mp0) REVERT: i 55 ASP cc_start: 0.8130 (p0) cc_final: 0.7890 (p0) REVERT: i 99 LYS cc_start: 0.9394 (mmtt) cc_final: 0.9160 (mmtt) REVERT: j 31 ARG cc_start: 0.8547 (ptp90) cc_final: 0.8280 (ptp90) REVERT: j 42 LEU cc_start: 0.8686 (mt) cc_final: 0.8214 (mp) REVERT: j 63 ASP cc_start: 0.8440 (m-30) cc_final: 0.8209 (m-30) REVERT: j 67 ILE cc_start: 0.8039 (mm) cc_final: 0.6870 (mm) REVERT: j 89 ARG cc_start: 0.8304 (ptp90) cc_final: 0.7986 (tmm160) REVERT: k 30 ILE cc_start: 0.8024 (OUTLIER) cc_final: 0.7800 (pt) REVERT: k 37 GLN cc_start: 0.9339 (mp10) cc_final: 0.8770 (tm-30) REVERT: k 60 PHE cc_start: 0.9243 (t80) cc_final: 0.8908 (t80) REVERT: k 63 GLN cc_start: 0.9633 (tt0) cc_final: 0.9282 (tm-30) REVERT: k 78 ILE cc_start: 0.9237 (pt) cc_final: 0.8803 (mm) REVERT: k 84 MET cc_start: 0.9323 (pmm) cc_final: 0.9110 (pmm) REVERT: k 93 GLU cc_start: 0.8778 (tm-30) cc_final: 0.8221 (tm-30) REVERT: l 19 ASN cc_start: 0.9355 (t0) cc_final: 0.8502 (t0) REVERT: l 61 GLU cc_start: 0.8863 (tp30) cc_final: 0.8560 (mm-30) REVERT: m 11 HIS cc_start: 0.9388 (t70) cc_final: 0.9046 (t-90) REVERT: m 40 GLU cc_start: 0.8884 (pt0) cc_final: 0.8542 (mp0) REVERT: m 68 LEU cc_start: 0.8577 (tp) cc_final: 0.8306 (tp) REVERT: m 80 MET cc_start: 0.9388 (mtp) cc_final: 0.8979 (mmm) REVERT: n 4 SER cc_start: 0.9235 (p) cc_final: 0.8767 (t) REVERT: n 5 MET cc_start: 0.8724 (mmm) cc_final: 0.8522 (ttm) REVERT: n 6 LYS cc_start: 0.9507 (ptmm) cc_final: 0.9230 (pttm) REVERT: n 76 LYS cc_start: 0.9122 (tptm) cc_final: 0.8600 (tppt) REVERT: n 85 ARG cc_start: 0.8857 (tpt90) cc_final: 0.8597 (tpt90) REVERT: n 86 GLU cc_start: 0.9576 (tp30) cc_final: 0.9282 (tm-30) REVERT: p 1 MET cc_start: 0.8409 (ppp) cc_final: 0.7995 (ppp) REVERT: p 8 ARG cc_start: 0.8878 (tpt-90) cc_final: 0.8542 (tpt170) REVERT: p 13 LYS cc_start: 0.8700 (mtmm) cc_final: 0.8464 (mtmm) REVERT: p 26 ASN cc_start: 0.9343 (m-40) cc_final: 0.8781 (m110) REVERT: p 76 LYS cc_start: 0.9518 (mtmm) cc_final: 0.8890 (pttt) REVERT: p 77 GLU cc_start: 0.9601 (mm-30) cc_final: 0.9311 (mm-30) REVERT: q 7 LEU cc_start: 0.8872 (mp) cc_final: 0.8609 (tp) REVERT: q 8 GLN cc_start: 0.8135 (mm-40) cc_final: 0.7604 (mm-40) REVERT: q 17 GLU cc_start: 0.8221 (tt0) cc_final: 0.7782 (tt0) REVERT: q 59 GLU cc_start: 0.8115 (mm-30) cc_final: 0.6992 (mm-30) REVERT: q 66 LEU cc_start: 0.8555 (OUTLIER) cc_final: 0.8231 (pp) REVERT: q 71 SER cc_start: 0.9209 (m) cc_final: 0.8764 (t) REVERT: q 76 ARG cc_start: 0.9347 (ttp-170) cc_final: 0.9051 (tmm-80) REVERT: q 79 GLU cc_start: 0.9192 (mp0) cc_final: 0.8981 (mp0) REVERT: r 21 ASP cc_start: 0.7887 (t70) cc_final: 0.7576 (t0) REVERT: r 31 TYR cc_start: 0.9177 (m-80) cc_final: 0.8837 (m-80) REVERT: r 37 LYS cc_start: 0.9516 (mtpt) cc_final: 0.8978 (mtpp) REVERT: r 54 LEU cc_start: 0.9801 (tp) cc_final: 0.9460 (mt) REVERT: r 56 ARG cc_start: 0.8755 (mmm160) cc_final: 0.8247 (mmm160) REVERT: r 60 ARG cc_start: 0.9130 (mtp180) cc_final: 0.8831 (mtm-85) REVERT: r 62 ARG cc_start: 0.8969 (mtt180) cc_final: 0.8634 (mtp180) REVERT: s 40 PHE cc_start: 0.8022 (m-10) cc_final: 0.7720 (m-10) REVERT: t 12 GLN cc_start: 0.9345 (mt0) cc_final: 0.8777 (mp10) REVERT: t 28 ARG cc_start: 0.9243 (ptp-170) cc_final: 0.8900 (ptm160) REVERT: t 47 GLN cc_start: 0.9535 (tp-100) cc_final: 0.9062 (tp-100) REVERT: u 9 GLU cc_start: 0.8700 (mp0) cc_final: 0.8419 (tm-30) REVERT: u 16 ARG cc_start: 0.8596 (mtm110) cc_final: 0.8375 (mmp80) REVERT: v 108 GLU cc_start: 0.9082 (tp30) cc_final: 0.8795 (tp30) REVERT: v 134 MET cc_start: 0.8846 (tpt) cc_final: 0.8525 (tpt) REVERT: v 161 GLU cc_start: 0.7820 (mt-10) cc_final: 0.7355 (mt-10) REVERT: v 176 LYS cc_start: 0.8754 (mmmm) cc_final: 0.8482 (mmmm) REVERT: v 223 ARG cc_start: 0.7802 (ttp-170) cc_final: 0.7540 (ttp-170) REVERT: v 249 LEU cc_start: 0.9326 (mm) cc_final: 0.9119 (mm) REVERT: v 260 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8558 (mm-30) REVERT: v 269 LYS cc_start: 0.6899 (tttt) cc_final: 0.6211 (pttt) REVERT: v 283 MET cc_start: 0.9174 (tmm) cc_final: 0.8805 (mmt) REVERT: v 295 ARG cc_start: 0.9290 (mtt180) cc_final: 0.8699 (mmt90) REVERT: v 311 ASN cc_start: 0.9071 (t0) cc_final: 0.8552 (t0) REVERT: v 314 GLN cc_start: 0.9149 (tm-30) cc_final: 0.8737 (tm-30) REVERT: v 338 ASP cc_start: 0.8757 (OUTLIER) cc_final: 0.8165 (p0) REVERT: v 342 GLU cc_start: 0.9522 (mt-10) cc_final: 0.9110 (mt-10) REVERT: w 75 MET cc_start: 0.8842 (mpp) cc_final: 0.8535 (mpp) REVERT: w 77 PHE cc_start: 0.8128 (OUTLIER) cc_final: 0.7912 (t80) REVERT: w 95 PHE cc_start: 0.8889 (OUTLIER) cc_final: 0.8597 (m-10) REVERT: w 156 ASP cc_start: 0.8270 (OUTLIER) cc_final: 0.7875 (p0) REVERT: w 205 ARG cc_start: 0.8652 (mmt-90) cc_final: 0.8229 (mmm160) REVERT: w 364 ILE cc_start: 0.8905 (mt) cc_final: 0.8702 (tt) REVERT: w 365 LEU cc_start: 0.8304 (OUTLIER) cc_final: 0.8010 (mm) REVERT: w 435 ASP cc_start: 0.9040 (m-30) cc_final: 0.8816 (t0) REVERT: w 444 LEU cc_start: 0.8149 (OUTLIER) cc_final: 0.7490 (pp) REVERT: w 452 ARG cc_start: 0.8912 (mmp80) cc_final: 0.7949 (mmp80) REVERT: w 510 ASN cc_start: 0.8967 (m110) cc_final: 0.8760 (t0) outliers start: 403 outliers final: 260 residues processed: 2199 average time/residue: 1.2283 time to fit residues: 4636.7648 Evaluate side-chains 2170 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 293 poor density : 1877 time to evaluate : 6.106 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 224 MET Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 269 ARG Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 100 LEU Chi-restraints excluded: chain D residue 112 THR Chi-restraints excluded: chain D residue 121 THR Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 172 VAL Chi-restraints excluded: chain D residue 174 SER Chi-restraints excluded: chain D residue 185 ASN Chi-restraints excluded: chain D residue 197 THR Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 152 GLU Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain F residue 6 TYR Chi-restraints excluded: chain F residue 30 VAL Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 87 LYS Chi-restraints excluded: chain F residue 95 MET Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain F residue 128 SER 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 23 ILE Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain H residue 11 ASN Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain H residue 145 ASN Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 71 LYS Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain J residue 130 HIS Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain K residue 5 GLN Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 58 LEU 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 85 VAL Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 63 ILE Chi-restraints excluded: chain M residue 89 VAL Chi-restraints excluded: chain M residue 95 LEU Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 1 MET 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 65 LEU Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 46 GLU Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 49 ILE Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain Q residue 73 ILE Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain R residue 60 LYS Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain S residue 27 LYS Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 74 ILE Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 42 LYS Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain V residue 44 HIS Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 78 GLN Chi-restraints excluded: chain V residue 89 ILE Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 58 ILE Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 8 GLN Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 26 SER Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 42 VAL Chi-restraints excluded: chain 2 residue 3 ARG Chi-restraints excluded: chain 2 residue 10 LEU Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 5 residue 3 LEU Chi-restraints excluded: chain 5 residue 40 GLU Chi-restraints excluded: chain 5 residue 50 VAL Chi-restraints excluded: chain 5 residue 60 LEU Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 44 LYS Chi-restraints excluded: chain b residue 69 VAL Chi-restraints excluded: chain b residue 77 GLU Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 151 LYS Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain c residue 33 ASP Chi-restraints excluded: chain c residue 46 LEU Chi-restraints excluded: chain c residue 66 THR Chi-restraints excluded: chain c residue 88 LYS Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 113 LYS Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 92 LEU Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 137 SER Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 64 GLU Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 156 ARG Chi-restraints excluded: chain f residue 35 LYS Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 82 ASP Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 28 ILE Chi-restraints excluded: chain g residue 41 ILE Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 65 LEU Chi-restraints excluded: chain g residue 68 VAL Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain g residue 145 GLU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 56 MET Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain i residue 62 LEU Chi-restraints excluded: chain j residue 52 LEU Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 98 VAL Chi-restraints excluded: chain j residue 100 ILE Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 17 ASP Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain l residue 2 THR Chi-restraints excluded: chain l residue 58 ASN Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain l residue 103 CYS Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 61 LYS 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 54 ASP Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 42 PHE Chi-restraints excluded: chain o residue 86 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 42 ILE 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 r residue 24 ASP Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain s residue 30 LEU Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 63 ASP Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 20 ASN Chi-restraints excluded: chain t residue 30 PHE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 65 LEU Chi-restraints excluded: chain u residue 6 ARG Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain v residue 136 SER Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 155 GLU Chi-restraints excluded: chain v residue 179 SER Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 201 CYS Chi-restraints excluded: chain v residue 211 ASP Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 244 ILE Chi-restraints excluded: chain v residue 255 VAL Chi-restraints excluded: chain v residue 256 GLU Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 278 ILE Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 338 ASP Chi-restraints excluded: chain v residue 339 MET Chi-restraints excluded: chain v residue 340 LEU Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 6 TYR Chi-restraints excluded: chain w residue 77 PHE Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 95 PHE Chi-restraints excluded: chain w residue 156 ASP Chi-restraints excluded: chain w residue 200 THR Chi-restraints excluded: chain w residue 254 VAL Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 338 LYS Chi-restraints excluded: chain w residue 365 LEU Chi-restraints excluded: chain w residue 436 LEU Chi-restraints excluded: chain w residue 444 LEU Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1111 random chunks: chunk 361 optimal weight: 6.9990 chunk 967 optimal weight: 9.9990 chunk 212 optimal weight: 50.0000 chunk 630 optimal weight: 40.0000 chunk 265 optimal weight: 20.0000 chunk 1074 optimal weight: 20.0000 chunk 892 optimal weight: 5.9990 chunk 497 optimal weight: 20.0000 chunk 89 optimal weight: 20.0000 chunk 355 optimal weight: 9.9990 chunk 564 optimal weight: 10.0000 overall best weight: 8.5992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 133 ASN C 238 ASN D 150 GLN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 115 GLN ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 42 ASN I 93 ASN ** M 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 36 GLN ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 24 ASN V 75 GLN ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 3 GLN ** 1 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 30 HIS ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 138 GLN ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 60 GLN ** f 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 46 HIS ** r 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 235 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** w 433 ASN ** w 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8685 moved from start: 0.6789 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.098 164530 Z= 0.314 Angle : 0.696 14.785 245168 Z= 0.358 Chirality : 0.038 0.297 31209 Planarity : 0.006 0.158 13879 Dihedral : 23.916 179.636 79850 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 30.01 Ramachandran Plot: Outliers : 0.24 % Allowed : 10.72 % Favored : 89.04 % Rotamer: Outliers : 8.14 % Allowed : 28.33 % Favored : 63.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.26 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.95 (0.10), residues: 6633 helix: -0.08 (0.11), residues: 2151 sheet: -1.40 (0.15), residues: 1097 loop : -2.09 (0.10), residues: 3385 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP Q 60 HIS 0.014 0.002 HIS v 248 PHE 0.050 0.003 PHE u 36 TYR 0.041 0.002 TYR b 212 ARG 0.012 0.001 ARG e 44 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2358 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 440 poor density : 1918 time to evaluate : 5.918 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: C 4 LYS cc_start: 0.9570 (tppp) cc_final: 0.9354 (tppp) REVERT: C 59 GLN cc_start: 0.8433 (mt0) cc_final: 0.8083 (mt0) REVERT: C 65 ASP cc_start: 0.8959 (t70) cc_final: 0.8516 (t0) REVERT: C 69 ASN cc_start: 0.9472 (OUTLIER) cc_final: 0.9130 (p0) REVERT: C 78 GLU cc_start: 0.8906 (tm-30) cc_final: 0.8399 (tm-30) REVERT: C 81 GLU cc_start: 0.7820 (mm-30) cc_final: 0.7563 (mm-30) REVERT: C 99 GLU cc_start: 0.8681 (mt-10) cc_final: 0.8441 (mt-10) REVERT: C 116 GLN cc_start: 0.8687 (tt0) cc_final: 0.8453 (tp-100) REVERT: C 131 MET cc_start: 0.7775 (mpp) cc_final: 0.7323 (mpp) REVERT: C 144 GLU cc_start: 0.8805 (mt-10) cc_final: 0.7900 (mt-10) REVERT: C 145 MET cc_start: 0.8661 (mmm) cc_final: 0.8400 (mmm) REVERT: C 152 GLN cc_start: 0.8343 (mm-40) cc_final: 0.8017 (mm110) REVERT: C 159 THR cc_start: 0.9241 (OUTLIER) cc_final: 0.8719 (p) REVERT: C 162 GLN cc_start: 0.9443 (tt0) cc_final: 0.8871 (tp40) REVERT: C 173 LEU cc_start: 0.9706 (mt) cc_final: 0.9377 (mm) REVERT: C 179 GLU cc_start: 0.8820 (OUTLIER) cc_final: 0.8325 (mm-30) REVERT: C 224 MET cc_start: 0.8673 (OUTLIER) cc_final: 0.7956 (mtt) REVERT: C 238 ASN cc_start: 0.9045 (m110) cc_final: 0.8817 (m-40) REVERT: C 247 TRP cc_start: 0.9538 (m-90) cc_final: 0.9248 (m-90) REVERT: C 269 ARG cc_start: 0.8500 (OUTLIER) cc_final: 0.8264 (mmm-85) REVERT: D 28 GLU cc_start: 0.8976 (tm-30) cc_final: 0.8701 (tm-30) REVERT: D 36 GLN cc_start: 0.8600 (tm-30) cc_final: 0.8046 (tm-30) REVERT: D 64 GLU cc_start: 0.9548 (mt-10) cc_final: 0.9133 (mm-30) REVERT: D 84 LEU cc_start: 0.9407 (OUTLIER) cc_final: 0.9101 (mp) REVERT: D 103 ASP cc_start: 0.9014 (t70) cc_final: 0.8781 (t0) REVERT: D 118 PHE cc_start: 0.9072 (t80) cc_final: 0.8478 (t80) REVERT: D 130 GLN cc_start: 0.8566 (mm110) cc_final: 0.8351 (mm-40) REVERT: D 165 MET cc_start: 0.9289 (ttm) cc_final: 0.8681 (ttt) REVERT: D 172 VAL cc_start: 0.9290 (t) cc_final: 0.9027 (p) REVERT: E 1 MET cc_start: 0.8535 (pmm) cc_final: 0.8139 (ppp) REVERT: E 19 PHE cc_start: 0.9237 (m-80) cc_final: 0.8895 (m-80) REVERT: E 60 TRP cc_start: 0.9475 (p90) cc_final: 0.9045 (p90) REVERT: E 61 ARG cc_start: 0.8774 (ttp-110) cc_final: 0.8236 (ttp80) REVERT: E 67 ARG cc_start: 0.9055 (mtt180) cc_final: 0.8575 (mtt180) REVERT: E 74 LYS cc_start: 0.9423 (mtmt) cc_final: 0.9092 (mtpp) REVERT: E 90 GLN cc_start: 0.9596 (pm20) cc_final: 0.9229 (pm20) REVERT: E 94 GLN cc_start: 0.9479 (pt0) cc_final: 0.9000 (pt0) REVERT: E 115 GLN cc_start: 0.9594 (mm-40) cc_final: 0.9253 (mm110) REVERT: E 152 GLU cc_start: 0.9452 (OUTLIER) cc_final: 0.8497 (tm-30) REVERT: E 164 LEU cc_start: 0.9324 (OUTLIER) cc_final: 0.8966 (tt) REVERT: F 16 MET cc_start: 0.9427 (mmp) cc_final: 0.8533 (mmm) REVERT: F 95 MET cc_start: 0.8904 (OUTLIER) cc_final: 0.8476 (mtp) REVERT: F 98 PHE cc_start: 0.9720 (t80) cc_final: 0.9475 (t80) REVERT: F 153 ILE cc_start: 0.9692 (mm) cc_final: 0.9475 (tp) REVERT: G 34 ARG cc_start: 0.7650 (mmm-85) cc_final: 0.7209 (mmm-85) REVERT: G 51 PHE cc_start: 0.7689 (m-80) cc_final: 0.7255 (m-10) REVERT: G 54 ARG cc_start: 0.8182 (mtp180) cc_final: 0.7268 (mtp180) REVERT: G 63 GLN cc_start: 0.8977 (mp10) cc_final: 0.8766 (mp10) REVERT: G 93 TYR cc_start: 0.9164 (m-80) cc_final: 0.7748 (m-80) REVERT: G 106 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.7620 (mm) REVERT: G 123 GLU cc_start: 0.9350 (tp30) cc_final: 0.8915 (tm-30) REVERT: G 148 ARG cc_start: 0.8667 (ttp80) cc_final: 0.8117 (ttp80) REVERT: G 154 GLU cc_start: 0.9180 (tt0) cc_final: 0.8965 (tt0) REVERT: G 166 GLU cc_start: 0.8968 (tt0) cc_final: 0.7991 (tm-30) REVERT: G 168 VAL cc_start: 0.9317 (t) cc_final: 0.8938 (m) REVERT: G 169 ARG cc_start: 0.9035 (mmp80) cc_final: 0.8822 (mmp80) REVERT: H 25 TYR cc_start: 0.9541 (t80) cc_final: 0.9315 (t80) REVERT: H 60 GLU cc_start: 0.9563 (tp30) cc_final: 0.9076 (mm-30) REVERT: H 134 VAL cc_start: 0.7226 (m) cc_final: 0.6947 (p) REVERT: H 135 HIS cc_start: 0.7702 (t-90) cc_final: 0.7476 (t70) REVERT: I 16 MET cc_start: 0.5758 (tpt) cc_final: 0.4772 (ttt) REVERT: I 33 ASN cc_start: 0.7558 (t0) cc_final: 0.6909 (p0) REVERT: I 35 MET cc_start: 0.7504 (mmp) cc_final: 0.7220 (mmp) REVERT: I 38 CYS cc_start: 0.7938 (p) cc_final: 0.7652 (m) REVERT: I 71 LYS cc_start: 0.5226 (OUTLIER) cc_final: 0.4943 (ttpp) REVERT: I 105 LEU cc_start: 0.8157 (OUTLIER) cc_final: 0.7913 (mm) REVERT: I 116 MET cc_start: 0.5687 (ttm) cc_final: 0.5371 (ttm) REVERT: I 124 MET cc_start: 0.8258 (mtm) cc_final: 0.7579 (ptm) REVERT: J 28 LEU cc_start: 0.9419 (mm) cc_final: 0.9189 (mm) REVERT: J 31 GLU cc_start: 0.9485 (tp30) cc_final: 0.8996 (mm-30) REVERT: J 75 TYR cc_start: 0.9378 (m-80) cc_final: 0.8863 (m-10) REVERT: J 91 GLU cc_start: 0.9124 (mt-10) cc_final: 0.8687 (mt-10) REVERT: J 92 MET cc_start: 0.9465 (tpp) cc_final: 0.9132 (tpt) REVERT: J 108 MET cc_start: 0.8874 (tpp) cc_final: 0.8402 (tpp) REVERT: K 1 MET cc_start: 0.9178 (mmm) cc_final: 0.8525 (mmt) REVERT: K 7 MET cc_start: 0.8365 (mmm) cc_final: 0.7363 (mmm) REVERT: K 18 ARG cc_start: 0.9024 (mtm110) cc_final: 0.8598 (mtm110) REVERT: K 20 MET cc_start: 0.9597 (ttp) cc_final: 0.9089 (tpp) REVERT: K 23 LYS cc_start: 0.9023 (ttmm) cc_final: 0.8444 (ttmm) REVERT: K 29 HIS cc_start: 0.8711 (OUTLIER) cc_final: 0.8357 (m-70) REVERT: K 30 ARG cc_start: 0.9381 (ttt180) cc_final: 0.9155 (tpp80) REVERT: K 44 LYS cc_start: 0.9592 (mmtm) cc_final: 0.9271 (mmtt) REVERT: K 58 LEU cc_start: 0.9591 (OUTLIER) cc_final: 0.9278 (pp) REVERT: L 38 GLN cc_start: 0.9592 (tp-100) cc_final: 0.9105 (tp40) REVERT: L 55 MET cc_start: 0.9268 (tpt) cc_final: 0.8818 (tpp) REVERT: L 58 TYR cc_start: 0.8584 (p90) cc_final: 0.8015 (p90) REVERT: M 3 GLN cc_start: 0.9390 (tt0) cc_final: 0.8836 (tp40) REVERT: M 17 ASN cc_start: 0.7690 (t0) cc_final: 0.6968 (t0) REVERT: M 68 PHE cc_start: 0.8199 (t80) cc_final: 0.7870 (t80) REVERT: M 75 GLU cc_start: 0.9102 (tp30) cc_final: 0.8469 (tp30) REVERT: M 76 LYS cc_start: 0.9533 (mmmm) cc_final: 0.9097 (tptt) REVERT: M 90 GLU cc_start: 0.9002 (mm-30) cc_final: 0.8378 (mt-10) REVERT: M 92 TRP cc_start: 0.9426 (m100) cc_final: 0.9000 (m100) REVERT: M 97 GLN cc_start: 0.7665 (mm-40) cc_final: 0.6662 (mm110) REVERT: M 105 MET cc_start: 0.9239 (mmm) cc_final: 0.9038 (mmm) REVERT: N 18 GLN cc_start: 0.9453 (tt0) cc_final: 0.8881 (tp40) REVERT: N 32 GLU cc_start: 0.9106 (mt-10) cc_final: 0.8276 (tm-30) REVERT: N 34 ILE cc_start: 0.9584 (OUTLIER) cc_final: 0.9376 (mt) REVERT: N 43 GLU cc_start: 0.9050 (tp30) cc_final: 0.8211 (tp30) REVERT: N 49 GLU cc_start: 0.8538 (mm-30) cc_final: 0.8009 (mm-30) REVERT: N 72 ASP cc_start: 0.9104 (t70) cc_final: 0.8648 (t70) REVERT: N 75 ILE cc_start: 0.9802 (mm) cc_final: 0.9584 (mm) REVERT: N 94 TYR cc_start: 0.9039 (m-80) cc_final: 0.7901 (m-10) REVERT: N 110 MET cc_start: 0.8882 (mmm) cc_final: 0.8448 (mmm) REVERT: O 36 TYR cc_start: 0.8682 (m-80) cc_final: 0.8323 (m-80) REVERT: O 76 LYS cc_start: 0.9780 (tttt) cc_final: 0.9444 (ptpp) REVERT: O 85 LYS cc_start: 0.9604 (mmtm) cc_final: 0.9354 (mmtm) REVERT: O 98 GLN cc_start: 0.9078 (tp-100) cc_final: 0.8677 (tp40) REVERT: O 103 VAL cc_start: 0.9348 (OUTLIER) cc_final: 0.9063 (p) REVERT: O 115 LEU cc_start: 0.9619 (tp) cc_final: 0.9305 (tp) REVERT: P 10 GLU cc_start: 0.9200 (pp20) cc_final: 0.8767 (pm20) REVERT: P 55 HIS cc_start: 0.8952 (m-70) cc_final: 0.8147 (m170) REVERT: P 62 LYS cc_start: 0.9062 (tmmt) cc_final: 0.8817 (ttpp) REVERT: P 87 ARG cc_start: 0.8126 (mtp85) cc_final: 0.7731 (mtp85) REVERT: Q 2 ARG cc_start: 0.9163 (ttt-90) cc_final: 0.8236 (ttt180) REVERT: Q 18 LYS cc_start: 0.9597 (mmtt) cc_final: 0.9096 (mmtt) REVERT: Q 55 GLN cc_start: 0.9356 (mt0) cc_final: 0.9021 (mt0) REVERT: R 10 LYS cc_start: 0.8323 (OUTLIER) cc_final: 0.7960 (ptpp) REVERT: R 73 LYS cc_start: 0.9226 (mtpp) cc_final: 0.8786 (mmmt) REVERT: R 74 ILE cc_start: 0.9358 (mt) cc_final: 0.8885 (mt) REVERT: R 83 TYR cc_start: 0.9458 (t80) cc_final: 0.8883 (t80) REVERT: R 87 GLN cc_start: 0.8607 (tp40) cc_final: 0.8081 (tp40) REVERT: S 27 LYS cc_start: 0.8886 (OUTLIER) cc_final: 0.8608 (mmmm) REVERT: S 67 ASP cc_start: 0.9169 (m-30) cc_final: 0.8646 (p0) REVERT: S 77 ASP cc_start: 0.9292 (m-30) cc_final: 0.8791 (m-30) REVERT: S 84 ARG cc_start: 0.9216 (mmt-90) cc_final: 0.8959 (mmt90) REVERT: T 1 MET cc_start: 0.5318 (ptm) cc_final: 0.3565 (mmm) REVERT: T 25 GLU cc_start: 0.8884 (pt0) cc_final: 0.8582 (pp20) REVERT: T 37 ASP cc_start: 0.8882 (p0) cc_final: 0.8558 (p0) REVERT: T 42 GLU cc_start: 0.8843 (pt0) cc_final: 0.8524 (pt0) REVERT: T 54 GLU cc_start: 0.8791 (pt0) cc_final: 0.8214 (pm20) REVERT: T 76 ARG cc_start: 0.9266 (mtp85) cc_final: 0.8755 (mtp85) REVERT: T 77 ARG cc_start: 0.8891 (mmt90) cc_final: 0.7914 (mmt90) REVERT: V 5 ASN cc_start: 0.9432 (m-40) cc_final: 0.9055 (t0) REVERT: V 48 MET cc_start: 0.9325 (tpp) cc_final: 0.8870 (tpt) REVERT: V 50 MET cc_start: 0.9170 (tpp) cc_final: 0.8804 (tpp) REVERT: V 51 GLN cc_start: 0.9133 (pt0) cc_final: 0.8603 (pt0) REVERT: V 78 GLN cc_start: 0.8794 (mt0) cc_final: 0.8450 (mt0) REVERT: W 13 GLU cc_start: 0.9064 (tt0) cc_final: 0.8767 (tt0) REVERT: W 15 LYS cc_start: 0.8790 (mmtp) cc_final: 0.8542 (mmtt) REVERT: W 16 ARG cc_start: 0.9612 (mmt90) cc_final: 0.9336 (mmt90) REVERT: W 35 ARG cc_start: 0.8934 (tpp80) cc_final: 0.8657 (tpp80) REVERT: W 51 ARG cc_start: 0.8991 (ptm160) cc_final: 0.8688 (ptm160) REVERT: W 64 LYS cc_start: 0.8115 (mptt) cc_final: 0.7828 (mptt) REVERT: W 68 LYS cc_start: 0.8205 (tptt) cc_final: 0.8001 (tptt) REVERT: X 9 LYS cc_start: 0.9050 (mttm) cc_final: 0.8768 (mttm) REVERT: X 16 ASN cc_start: 0.8969 (m110) cc_final: 0.8654 (m-40) REVERT: X 24 THR cc_start: 0.9430 (m) cc_final: 0.9173 (p) REVERT: X 25 LYS cc_start: 0.9120 (mmmm) cc_final: 0.8631 (mmmm) REVERT: X 37 PHE cc_start: 0.9347 (m-80) cc_final: 0.9138 (m-80) REVERT: X 64 ASP cc_start: 0.9673 (p0) cc_final: 0.9471 (p0) REVERT: Y 45 GLN cc_start: 0.9249 (pt0) cc_final: 0.8976 (pt0) REVERT: Z 18 LYS cc_start: 0.9163 (mmmt) cc_final: 0.8744 (tptt) REVERT: Z 46 MET cc_start: 0.9044 (mmm) cc_final: 0.8649 (mmm) REVERT: 0 6 LYS cc_start: 0.9285 (pttt) cc_final: 0.8835 (ttpt) REVERT: 0 11 LYS cc_start: 0.9533 (mmmm) cc_final: 0.9056 (mptt) REVERT: 0 12 ARG cc_start: 0.9468 (ttm110) cc_final: 0.9248 (ttp80) REVERT: 0 36 LYS cc_start: 0.9348 (mmmt) cc_final: 0.9065 (mmmt) REVERT: 0 51 ARG cc_start: 0.8975 (ptm-80) cc_final: 0.8715 (ptm-80) REVERT: 1 9 LYS cc_start: 0.8686 (ttpt) cc_final: 0.8354 (mttp) REVERT: 1 32 LYS cc_start: 0.8958 (ptmt) cc_final: 0.8702 (ttpp) REVERT: 1 49 LYS cc_start: 0.8894 (mmtp) cc_final: 0.8538 (mmmt) REVERT: 2 3 ARG cc_start: 0.8448 (OUTLIER) cc_final: 0.7271 (mmp-170) REVERT: 2 4 THR cc_start: 0.8631 (p) cc_final: 0.7960 (t) REVERT: 2 6 GLN cc_start: 0.9105 (mm-40) cc_final: 0.8583 (mm110) REVERT: 2 8 SER cc_start: 0.9225 (t) cc_final: 0.8856 (p) REVERT: 2 11 LYS cc_start: 0.9092 (tttt) cc_final: 0.8816 (tttt) REVERT: 2 13 ASN cc_start: 0.9265 (m-40) cc_final: 0.8264 (t0) REVERT: 2 22 MET cc_start: 0.9558 (mmm) cc_final: 0.9319 (tpp) REVERT: 2 26 ASN cc_start: 0.9213 (m-40) cc_final: 0.8978 (t0) REVERT: 3 22 LYS cc_start: 0.9100 (mtpt) cc_final: 0.8873 (mtpt) REVERT: 3 24 LYS cc_start: 0.9087 (tppt) cc_final: 0.8795 (mmtt) REVERT: 3 27 ASN cc_start: 0.8971 (m-40) cc_final: 0.8391 (t0) REVERT: 3 43 LEU cc_start: 0.9402 (mt) cc_final: 0.9059 (mt) REVERT: 4 2 LYS cc_start: 0.8851 (mmmm) cc_final: 0.8483 (mmtt) REVERT: 4 9 LYS cc_start: 0.8733 (tttp) cc_final: 0.8434 (tmtt) REVERT: 4 17 VAL cc_start: 0.8853 (t) cc_final: 0.8305 (t) REVERT: 4 18 LYS cc_start: 0.8862 (tttt) cc_final: 0.8639 (tppt) REVERT: 5 1 MET cc_start: 0.6387 (tpt) cc_final: 0.6091 (tmm) REVERT: 5 29 ASP cc_start: 0.5297 (OUTLIER) cc_final: 0.4771 (t0) REVERT: 5 38 MET cc_start: 0.7665 (mmm) cc_final: 0.7199 (ptm) REVERT: 5 40 GLU cc_start: 0.5559 (OUTLIER) cc_final: 0.5227 (mp0) REVERT: 5 99 PHE cc_start: 0.6591 (m-80) cc_final: 0.6072 (m-10) REVERT: b 20 ARG cc_start: 0.7868 (OUTLIER) cc_final: 0.7018 (ttp-170) REVERT: b 25 LYS cc_start: 0.9313 (mmmm) cc_final: 0.8706 (mmtt) REVERT: b 44 LYS cc_start: 0.9178 (OUTLIER) cc_final: 0.8933 (mmtm) REVERT: b 68 PHE cc_start: 0.9078 (m-10) cc_final: 0.8767 (m-10) REVERT: b 88 GLN cc_start: 0.8529 (mm-40) cc_final: 0.7925 (pm20) REVERT: b 99 MET cc_start: 0.9105 (ptp) cc_final: 0.8731 (ptp) REVERT: b 104 LYS cc_start: 0.8937 (mmmt) cc_final: 0.8722 (mmmm) REVERT: b 107 ARG cc_start: 0.9533 (ttp-170) cc_final: 0.9223 (ttp80) REVERT: b 141 GLU cc_start: 0.9496 (mt-10) cc_final: 0.9239 (mt-10) REVERT: b 166 ASP cc_start: 0.9321 (t0) cc_final: 0.8946 (t0) REVERT: b 202 ASN cc_start: 0.9010 (OUTLIER) cc_final: 0.8611 (t0) REVERT: c 18 ASN cc_start: 0.8335 (m-40) cc_final: 0.7886 (m110) REVERT: c 28 PHE cc_start: 0.9330 (t80) cc_final: 0.9080 (t80) REVERT: c 111 ASP cc_start: 0.9091 (t0) cc_final: 0.8422 (t0) REVERT: c 114 LEU cc_start: 0.9714 (mt) cc_final: 0.9390 (mm) REVERT: c 128 MET cc_start: 0.8167 (ttp) cc_final: 0.7787 (ttp) REVERT: c 129 PHE cc_start: 0.9288 (p90) cc_final: 0.8900 (p90) REVERT: c 151 GLU cc_start: 0.7938 (tp30) cc_final: 0.7732 (tp30) REVERT: c 160 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8649 (mm-30) REVERT: d 53 GLN cc_start: 0.9541 (mt0) cc_final: 0.9206 (mt0) REVERT: d 54 LEU cc_start: 0.9665 (OUTLIER) cc_final: 0.9449 (tt) REVERT: d 104 MET cc_start: 0.9037 (tpp) cc_final: 0.8829 (tpp) REVERT: d 139 ASN cc_start: 0.9318 (t0) cc_final: 0.8993 (p0) REVERT: d 202 LEU cc_start: 0.9386 (tp) cc_final: 0.8934 (tp) REVERT: e 9 GLU cc_start: 0.7390 (mm-30) cc_final: 0.7015 (tp30) REVERT: e 47 PHE cc_start: 0.9363 (p90) cc_final: 0.9035 (p90) REVERT: e 51 LYS cc_start: 0.9020 (ttpt) cc_final: 0.8790 (ttpt) REVERT: e 64 GLU cc_start: 0.8865 (OUTLIER) cc_final: 0.8148 (tm-30) REVERT: e 68 ARG cc_start: 0.8138 (mtm110) cc_final: 0.6881 (mtm110) REVERT: e 69 ASN cc_start: 0.9277 (t0) cc_final: 0.8821 (t0) REVERT: e 137 ARG cc_start: 0.9304 (tpp80) cc_final: 0.8965 (mtt180) REVERT: e 146 MET cc_start: 0.8699 (ttm) cc_final: 0.7825 (tmm) REVERT: e 156 ARG cc_start: 0.7441 (OUTLIER) cc_final: 0.6521 (ttp80) REVERT: f 56 LYS cc_start: 0.8978 (mttt) cc_final: 0.8510 (tptp) REVERT: f 62 MET cc_start: 0.8702 (mmm) cc_final: 0.8416 (mmm) REVERT: f 79 ARG cc_start: 0.8761 (ttp80) cc_final: 0.8300 (ttp-110) REVERT: f 80 PHE cc_start: 0.9216 (m-80) cc_final: 0.8518 (m-80) REVERT: f 81 ASN cc_start: 0.8921 (t0) cc_final: 0.8705 (t0) REVERT: f 90 MET cc_start: 0.8548 (mmt) cc_final: 0.8104 (mmt) REVERT: f 93 LYS cc_start: 0.8146 (tppt) cc_final: 0.7644 (tppt) REVERT: g 122 GLU cc_start: 0.9081 (mm-30) cc_final: 0.8652 (mm-30) REVERT: g 143 MET cc_start: 0.9327 (mmm) cc_final: 0.8743 (tpt) REVERT: h 41 GLU cc_start: 0.9534 (tm-30) cc_final: 0.9266 (tm-30) REVERT: h 76 ARG cc_start: 0.9190 (tpt90) cc_final: 0.8261 (mmm160) REVERT: h 90 GLU cc_start: 0.9057 (tt0) cc_final: 0.8803 (tt0) REVERT: h 123 GLU cc_start: 0.8531 (tm-30) cc_final: 0.8088 (tm-30) REVERT: i 49 GLN cc_start: 0.9519 (tt0) cc_final: 0.8878 (tm-30) REVERT: i 52 GLU cc_start: 0.9235 (mm-30) cc_final: 0.8739 (mp0) REVERT: i 55 ASP cc_start: 0.8257 (p0) cc_final: 0.7998 (p0) REVERT: i 128 LYS cc_start: 0.9409 (ttmm) cc_final: 0.8735 (ttpp) REVERT: j 42 LEU cc_start: 0.8868 (mt) cc_final: 0.8441 (mp) REVERT: k 37 GLN cc_start: 0.9434 (mp10) cc_final: 0.8865 (tm-30) REVERT: k 60 PHE cc_start: 0.9255 (t80) cc_final: 0.8873 (t80) REVERT: k 63 GLN cc_start: 0.9623 (tt0) cc_final: 0.9346 (tm-30) REVERT: k 84 MET cc_start: 0.9352 (pmm) cc_final: 0.9094 (pmm) REVERT: k 93 GLU cc_start: 0.8780 (tm-30) cc_final: 0.8478 (tm-30) REVERT: l 19 ASN cc_start: 0.9399 (t0) cc_final: 0.8614 (t0) REVERT: l 30 ARG cc_start: 0.9089 (ttp80) cc_final: 0.8163 (ttp80) REVERT: l 61 GLU cc_start: 0.8842 (tp30) cc_final: 0.8578 (mm-30) REVERT: l 72 ASN cc_start: 0.9247 (OUTLIER) cc_final: 0.9041 (m110) REVERT: l 73 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.7933 (tt) REVERT: l 122 LYS cc_start: 0.8211 (tptp) cc_final: 0.7950 (tmtt) REVERT: m 11 HIS cc_start: 0.9477 (t70) cc_final: 0.9162 (t-90) REVERT: m 40 GLU cc_start: 0.8976 (pt0) cc_final: 0.8586 (mp0) REVERT: m 55 LEU cc_start: 0.9406 (mm) cc_final: 0.9131 (pp) REVERT: m 74 MET cc_start: 0.9494 (tmm) cc_final: 0.9251 (ppp) REVERT: m 80 MET cc_start: 0.9335 (mtp) cc_final: 0.9052 (mmm) REVERT: n 2 LYS cc_start: 0.9123 (tppp) cc_final: 0.8462 (tppt) REVERT: n 76 LYS cc_start: 0.9233 (tptm) cc_final: 0.8638 (tppt) REVERT: n 83 LYS cc_start: 0.9715 (mmmt) cc_final: 0.9235 (mmmm) REVERT: n 85 ARG cc_start: 0.8947 (tpt90) cc_final: 0.8719 (tpt90) REVERT: n 86 GLU cc_start: 0.9557 (tp30) cc_final: 0.9280 (tm-30) REVERT: p 1 MET cc_start: 0.8460 (ppp) cc_final: 0.8055 (ppp) REVERT: p 12 LYS cc_start: 0.8717 (ttpt) cc_final: 0.8410 (ptmt) REVERT: p 26 ASN cc_start: 0.9346 (m-40) cc_final: 0.8785 (m110) REVERT: p 70 ARG cc_start: 0.9622 (OUTLIER) cc_final: 0.9408 (mtp85) REVERT: p 76 LYS cc_start: 0.9488 (mtmm) cc_final: 0.8820 (pttt) REVERT: p 77 GLU cc_start: 0.9626 (mm-30) cc_final: 0.9313 (mm-30) REVERT: q 8 GLN cc_start: 0.8124 (mm-40) cc_final: 0.7723 (mm-40) REVERT: q 17 GLU cc_start: 0.8391 (tt0) cc_final: 0.7933 (tt0) REVERT: q 38 LYS cc_start: 0.9559 (mtmm) cc_final: 0.9160 (mmmt) REVERT: q 39 ARG cc_start: 0.9365 (tpp80) cc_final: 0.8951 (tpp80) REVERT: q 48 GLU cc_start: 0.9002 (tt0) cc_final: 0.8570 (tt0) REVERT: q 59 GLU cc_start: 0.8079 (mm-30) cc_final: 0.7080 (mm-30) REVERT: q 66 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8355 (pp) REVERT: q 71 SER cc_start: 0.9359 (m) cc_final: 0.8954 (t) REVERT: q 76 ARG cc_start: 0.9239 (ttp-170) cc_final: 0.9001 (ttp80) REVERT: r 21 ASP cc_start: 0.8059 (t70) cc_final: 0.7615 (t0) REVERT: r 31 TYR cc_start: 0.9182 (m-80) cc_final: 0.8826 (m-80) REVERT: r 37 LYS cc_start: 0.9518 (mtpt) cc_final: 0.9021 (mtpp) REVERT: r 54 LEU cc_start: 0.9763 (tp) cc_final: 0.9418 (mt) REVERT: r 56 ARG cc_start: 0.8808 (mmm160) cc_final: 0.8469 (mmm160) REVERT: r 60 ARG cc_start: 0.9077 (mtp180) cc_final: 0.8621 (mmm-85) REVERT: r 62 ARG cc_start: 0.9153 (mtt180) cc_final: 0.8865 (mtp180) REVERT: t 12 GLN cc_start: 0.9389 (mt0) cc_final: 0.8789 (mp10) REVERT: t 28 ARG cc_start: 0.9216 (ptp-170) cc_final: 0.8793 (ptm160) REVERT: u 9 GLU cc_start: 0.8720 (mp0) cc_final: 0.8329 (tm-30) REVERT: v 108 GLU cc_start: 0.9114 (tp30) cc_final: 0.8829 (tp30) REVERT: v 127 PHE cc_start: 0.8976 (t80) cc_final: 0.8767 (t80) REVERT: v 161 GLU cc_start: 0.8092 (mt-10) cc_final: 0.7830 (mt-10) REVERT: v 172 TYR cc_start: 0.8633 (t80) cc_final: 0.8421 (t80) REVERT: v 176 LYS cc_start: 0.8660 (mmmm) cc_final: 0.8431 (mmmm) REVERT: v 260 GLU cc_start: 0.9122 (mm-30) cc_final: 0.8817 (mm-30) REVERT: v 263 GLN cc_start: 0.9353 (pt0) cc_final: 0.9074 (pt0) REVERT: v 269 LYS cc_start: 0.7040 (tttt) cc_final: 0.6451 (pttt) REVERT: v 283 MET cc_start: 0.9187 (tmm) cc_final: 0.8791 (mmt) REVERT: v 295 ARG cc_start: 0.9298 (mtt180) cc_final: 0.8794 (mtt90) REVERT: v 311 ASN cc_start: 0.9071 (t0) cc_final: 0.8644 (t0) REVERT: v 314 GLN cc_start: 0.9130 (tm-30) cc_final: 0.8753 (tm-30) REVERT: v 342 GLU cc_start: 0.9565 (mt-10) cc_final: 0.9259 (mt-10) REVERT: w 16 PHE cc_start: 0.7907 (m-80) cc_final: 0.7217 (m-80) REVERT: w 75 MET cc_start: 0.8842 (mpp) cc_final: 0.8563 (mpp) REVERT: w 77 PHE cc_start: 0.8198 (OUTLIER) cc_final: 0.7957 (t80) REVERT: w 156 ASP cc_start: 0.8332 (OUTLIER) cc_final: 0.7885 (p0) REVERT: w 205 ARG cc_start: 0.8607 (mmt-90) cc_final: 0.8073 (mmm160) outliers start: 440 outliers final: 318 residues processed: 2143 average time/residue: 1.1994 time to fit residues: 4411.3165 Evaluate side-chains 2201 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 351 poor density : 1850 time to evaluate : 5.871 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 113 ASP Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 179 GLU Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 224 MET Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain C residue 269 ARG Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 100 LEU Chi-restraints excluded: chain D residue 108 ASP Chi-restraints excluded: chain D residue 112 THR Chi-restraints excluded: chain D residue 121 THR Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 174 SER Chi-restraints excluded: chain D residue 185 ASN Chi-restraints excluded: chain D residue 197 THR Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain E residue 15 SER Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 152 GLU Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain F residue 6 TYR Chi-restraints excluded: chain F residue 30 VAL Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 87 LYS Chi-restraints excluded: chain F residue 95 MET Chi-restraints excluded: chain F residue 99 PHE Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain F residue 129 MET Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 41 GLU Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain G residue 146 ASP Chi-restraints excluded: chain H residue 11 ASN Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain H residue 53 GLU Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 71 LYS Chi-restraints excluded: chain I residue 105 LEU Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain J residue 130 HIS Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain K residue 5 GLN Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 58 LEU 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 85 VAL Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 127 VAL Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 58 LYS Chi-restraints excluded: chain M residue 89 VAL Chi-restraints excluded: chain M residue 95 LEU Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 127 LYS Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain N residue 1 MET Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 106 ASP Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 46 GLU Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 49 ILE Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 82 SER Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 73 ILE Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain Q residue 108 LEU Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 60 LYS Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain R residue 81 LYS Chi-restraints excluded: chain R residue 84 ARG Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 27 LYS Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 72 THR Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 74 ILE Chi-restraints excluded: chain T residue 78 SER Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 42 LYS Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 89 ILE Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 28 LEU 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 W residue 77 SER Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain X residue 13 THR Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 63 ILE Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 49 ASP Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 23 LEU Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 26 SER Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 24 LYS Chi-restraints excluded: chain 1 residue 44 GLN Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 2 residue 3 ARG Chi-restraints excluded: chain 2 residue 10 LEU Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 5 residue 5 LEU Chi-restraints excluded: chain 5 residue 29 ASP Chi-restraints excluded: chain 5 residue 40 GLU Chi-restraints excluded: chain 5 residue 50 VAL Chi-restraints excluded: chain 5 residue 60 LEU Chi-restraints excluded: chain b residue 20 ARG Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 44 LYS Chi-restraints excluded: chain b residue 69 VAL Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 113 LEU Chi-restraints excluded: chain b residue 139 GLU Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain b residue 225 SER Chi-restraints excluded: chain c residue 32 LEU Chi-restraints excluded: chain c residue 46 LEU Chi-restraints excluded: chain c residue 66 THR Chi-restraints excluded: chain c residue 87 ARG Chi-restraints excluded: chain c residue 88 LYS Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 113 LYS Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 153 SER Chi-restraints excluded: chain c residue 175 HIS Chi-restraints excluded: chain c residue 177 LEU Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 92 LEU Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 137 SER Chi-restraints excluded: chain d residue 144 ILE Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain d residue 186 GLU Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 64 GLU Chi-restraints excluded: chain e residue 79 THR Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain e residue 156 ARG Chi-restraints excluded: chain f residue 13 ASP Chi-restraints excluded: chain f residue 35 LYS Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain f residue 82 ASP Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 28 ILE Chi-restraints excluded: chain g residue 37 THR Chi-restraints excluded: chain g residue 41 ILE Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 65 LEU Chi-restraints excluded: chain g residue 68 VAL Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain h residue 100 ILE Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain i residue 62 LEU Chi-restraints excluded: chain j residue 52 LEU Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain j residue 78 GLU Chi-restraints excluded: chain j residue 82 LYS Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 17 ASP Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain l residue 2 THR Chi-restraints excluded: chain l residue 58 ASN Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain l residue 73 LEU Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 103 CYS Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 61 LYS 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 54 ASP Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain o residue 4 THR Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 69 LEU Chi-restraints excluded: chain o residue 86 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 42 ILE Chi-restraints excluded: chain p residue 70 ARG Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 60 ILE Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 28 LEU Chi-restraints excluded: chain r residue 32 ILE Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 30 LEU Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 63 ASP Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 20 ASN Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 30 PHE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 65 LEU Chi-restraints excluded: chain u residue 12 ASP Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain u residue 42 THR Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 155 GLU Chi-restraints excluded: chain v residue 171 VAL Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 201 CYS Chi-restraints excluded: chain v residue 203 VAL Chi-restraints excluded: chain v residue 211 ASP Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 224 ILE Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 244 ILE Chi-restraints excluded: chain v residue 255 VAL Chi-restraints excluded: chain v residue 256 GLU Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 272 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 309 THR Chi-restraints excluded: chain v residue 318 THR Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 6 TYR Chi-restraints excluded: chain w residue 18 ILE Chi-restraints excluded: chain w residue 77 PHE Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain w residue 145 ASP Chi-restraints excluded: chain w residue 156 ASP Chi-restraints excluded: chain w residue 200 THR Chi-restraints excluded: chain w residue 254 VAL Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 338 LYS Chi-restraints excluded: chain w residue 401 ILE Chi-restraints excluded: chain w residue 436 LEU Chi-restraints excluded: chain w residue 448 VAL Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1111 random chunks: chunk 1036 optimal weight: 8.9990 chunk 121 optimal weight: 20.0000 chunk 612 optimal weight: 7.9990 chunk 784 optimal weight: 20.0000 chunk 608 optimal weight: 30.0000 chunk 904 optimal weight: 8.9990 chunk 600 optimal weight: 4.9990 chunk 1070 optimal weight: 6.9990 chunk 670 optimal weight: 10.0000 chunk 652 optimal weight: 20.0000 chunk 494 optimal weight: 8.9990 overall best weight: 7.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 145 ASN ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 45 GLN ** M 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 89 HIS S 7 HIS ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 36 GLN ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 3 GLN ** 2 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 202 ASN ** c 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 60 GLN ** f 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 27 ASN ** l 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 104 ASN ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 235 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 296 ASN ** w 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8683 moved from start: 0.7027 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.091 164530 Z= 0.275 Angle : 0.675 16.943 245168 Z= 0.345 Chirality : 0.037 0.310 31209 Planarity : 0.005 0.080 13879 Dihedral : 23.923 179.668 79850 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 26.98 Ramachandran Plot: Outliers : 0.29 % Allowed : 9.92 % Favored : 89.79 % Rotamer: Outliers : 7.93 % Allowed : 30.33 % Favored : 61.73 % 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: -1.87 (0.10), residues: 6633 helix: -0.03 (0.11), residues: 2152 sheet: -1.30 (0.15), residues: 1123 loop : -2.06 (0.10), residues: 3358 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP Q 60 HIS 0.008 0.001 HIS k 117 PHE 0.050 0.002 PHE u 36 TYR 0.042 0.002 TYR b 212 ARG 0.019 0.001 ARG 1 43 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2344 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 429 poor density : 1915 time to evaluate : 6.204 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: C 13 ARG cc_start: 0.9198 (OUTLIER) cc_final: 0.8865 (ttm110) REVERT: C 22 GLU cc_start: 0.9398 (OUTLIER) cc_final: 0.9187 (tp30) REVERT: C 59 GLN cc_start: 0.8451 (mt0) cc_final: 0.8077 (mt0) REVERT: C 65 ASP cc_start: 0.9023 (t70) cc_final: 0.8607 (t0) REVERT: C 69 ASN cc_start: 0.9450 (OUTLIER) cc_final: 0.9152 (p0) REVERT: C 78 GLU cc_start: 0.8960 (tm-30) cc_final: 0.8435 (tm-30) REVERT: C 81 GLU cc_start: 0.7835 (mm-30) cc_final: 0.7563 (mm-30) REVERT: C 99 GLU cc_start: 0.8680 (mt-10) cc_final: 0.8445 (mt-10) REVERT: C 116 GLN cc_start: 0.8787 (tt0) cc_final: 0.8535 (mm-40) REVERT: C 131 MET cc_start: 0.7604 (mpp) cc_final: 0.7208 (mpp) REVERT: C 144 GLU cc_start: 0.8802 (mt-10) cc_final: 0.7890 (mt-10) REVERT: C 145 MET cc_start: 0.8766 (mmm) cc_final: 0.8459 (mmm) REVERT: C 152 GLN cc_start: 0.8339 (mm-40) cc_final: 0.8088 (mm-40) REVERT: C 159 THR cc_start: 0.9190 (OUTLIER) cc_final: 0.8622 (p) REVERT: C 162 GLN cc_start: 0.9536 (tt0) cc_final: 0.8928 (tp40) REVERT: C 179 GLU cc_start: 0.8857 (mm-30) cc_final: 0.8150 (mm-30) REVERT: C 224 MET cc_start: 0.8610 (OUTLIER) cc_final: 0.7904 (mtt) REVERT: C 238 ASN cc_start: 0.9047 (m110) cc_final: 0.8821 (m-40) REVERT: C 247 TRP cc_start: 0.9532 (m-90) cc_final: 0.9200 (m-90) REVERT: D 1 MET cc_start: 0.8506 (tmm) cc_final: 0.8233 (tmm) REVERT: D 28 GLU cc_start: 0.8975 (tm-30) cc_final: 0.8682 (tm-30) REVERT: D 36 GLN cc_start: 0.8682 (tm-30) cc_final: 0.8241 (tm-30) REVERT: D 64 GLU cc_start: 0.9557 (mt-10) cc_final: 0.9057 (pt0) REVERT: D 84 LEU cc_start: 0.9397 (OUTLIER) cc_final: 0.9096 (mp) REVERT: D 118 PHE cc_start: 0.9093 (t80) cc_final: 0.8470 (t80) REVERT: D 130 GLN cc_start: 0.8528 (mm110) cc_final: 0.8290 (mm-40) REVERT: D 161 MET cc_start: 0.8637 (ptt) cc_final: 0.8432 (pmm) REVERT: D 165 MET cc_start: 0.9356 (ttm) cc_final: 0.8771 (ttt) REVERT: D 172 VAL cc_start: 0.9316 (t) cc_final: 0.9042 (p) REVERT: E 1 MET cc_start: 0.8715 (pmm) cc_final: 0.8291 (ppp) REVERT: E 14 VAL cc_start: 0.9495 (OUTLIER) cc_final: 0.9154 (m) REVERT: E 60 TRP cc_start: 0.9532 (p90) cc_final: 0.9107 (p90) REVERT: E 61 ARG cc_start: 0.8724 (ttp-110) cc_final: 0.8339 (ttp80) REVERT: E 67 ARG cc_start: 0.8988 (mtt180) cc_final: 0.8490 (mtt180) REVERT: E 74 LYS cc_start: 0.9401 (mtmt) cc_final: 0.9053 (mtpp) REVERT: E 90 GLN cc_start: 0.9612 (pm20) cc_final: 0.9231 (pm20) REVERT: E 94 GLN cc_start: 0.9441 (pt0) cc_final: 0.8945 (pt0) REVERT: E 115 GLN cc_start: 0.9487 (mm-40) cc_final: 0.9253 (mm110) REVERT: E 152 GLU cc_start: 0.9449 (OUTLIER) cc_final: 0.8591 (tm-30) REVERT: E 164 LEU cc_start: 0.9344 (OUTLIER) cc_final: 0.9020 (tt) REVERT: E 197 GLU cc_start: 0.9218 (tp30) cc_final: 0.8931 (tp30) REVERT: E 198 GLU cc_start: 0.9490 (mm-30) cc_final: 0.9068 (mm-30) REVERT: F 16 MET cc_start: 0.9413 (mmp) cc_final: 0.8492 (mmm) REVERT: F 95 MET cc_start: 0.8850 (OUTLIER) cc_final: 0.8485 (mtp) REVERT: F 153 ILE cc_start: 0.9705 (mm) cc_final: 0.9485 (tp) REVERT: F 174 PHE cc_start: 0.8229 (m-10) cc_final: 0.7942 (m-10) REVERT: G 51 PHE cc_start: 0.7760 (m-80) cc_final: 0.7322 (m-10) REVERT: G 54 ARG cc_start: 0.8192 (mtp180) cc_final: 0.7967 (mtp180) REVERT: G 93 TYR cc_start: 0.9166 (m-10) cc_final: 0.7707 (m-80) REVERT: G 106 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.7676 (mm) REVERT: G 154 GLU cc_start: 0.9197 (tt0) cc_final: 0.8965 (tt0) REVERT: G 166 GLU cc_start: 0.8928 (tt0) cc_final: 0.7906 (tm-30) REVERT: G 168 VAL cc_start: 0.9318 (t) cc_final: 0.8966 (m) REVERT: G 169 ARG cc_start: 0.9064 (mmp80) cc_final: 0.8832 (mmp80) REVERT: H 25 TYR cc_start: 0.9593 (t80) cc_final: 0.9311 (t80) REVERT: H 135 HIS cc_start: 0.7870 (t-90) cc_final: 0.7502 (t-90) REVERT: I 16 MET cc_start: 0.5745 (tpt) cc_final: 0.4766 (ttt) REVERT: I 71 LYS cc_start: 0.5286 (OUTLIER) cc_final: 0.4986 (ttpp) REVERT: I 105 LEU cc_start: 0.8135 (OUTLIER) cc_final: 0.7863 (mm) REVERT: I 116 MET cc_start: 0.5422 (ttm) cc_final: 0.5060 (ttm) REVERT: I 124 MET cc_start: 0.8284 (mtm) cc_final: 0.7664 (ptm) REVERT: J 28 LEU cc_start: 0.9436 (mm) cc_final: 0.9185 (mm) REVERT: J 31 GLU cc_start: 0.9483 (tp30) cc_final: 0.8987 (mm-30) REVERT: J 49 ASP cc_start: 0.7997 (t0) cc_final: 0.7626 (t0) REVERT: J 75 TYR cc_start: 0.9367 (m-80) cc_final: 0.8848 (m-10) REVERT: J 91 GLU cc_start: 0.9119 (mt-10) cc_final: 0.8676 (mt-10) REVERT: J 92 MET cc_start: 0.9420 (tpp) cc_final: 0.9043 (tpt) REVERT: J 108 MET cc_start: 0.9021 (tpp) cc_final: 0.8522 (tpp) REVERT: K 1 MET cc_start: 0.9277 (mmm) cc_final: 0.8482 (mmt) REVERT: K 7 MET cc_start: 0.8549 (mmm) cc_final: 0.8058 (mmm) REVERT: K 18 ARG cc_start: 0.8994 (mtm110) cc_final: 0.8483 (mtm110) REVERT: K 23 LYS cc_start: 0.8935 (ttmm) cc_final: 0.8529 (ttmm) REVERT: K 29 HIS cc_start: 0.8797 (OUTLIER) cc_final: 0.8426 (m-70) REVERT: K 44 LYS cc_start: 0.9594 (mmtm) cc_final: 0.9253 (mmtt) REVERT: K 58 LEU cc_start: 0.9599 (OUTLIER) cc_final: 0.9263 (pp) REVERT: K 64 ARG cc_start: 0.8801 (mtm-85) cc_final: 0.8199 (mtm-85) REVERT: K 66 LYS cc_start: 0.9309 (tppt) cc_final: 0.9042 (tppt) REVERT: L 19 LEU cc_start: 0.9171 (tp) cc_final: 0.8940 (tp) REVERT: L 38 GLN cc_start: 0.9543 (tp-100) cc_final: 0.9052 (tp40) REVERT: L 55 MET cc_start: 0.9288 (tpt) cc_final: 0.8812 (tpp) REVERT: L 58 TYR cc_start: 0.8451 (p90) cc_final: 0.8083 (p90) REVERT: M 3 GLN cc_start: 0.9364 (tt0) cc_final: 0.8832 (tp-100) REVERT: M 17 ASN cc_start: 0.7696 (t0) cc_final: 0.7017 (t0) REVERT: M 45 GLN cc_start: 0.9267 (OUTLIER) cc_final: 0.8895 (pt0) REVERT: M 75 GLU cc_start: 0.9161 (tp30) cc_final: 0.8651 (tp30) REVERT: M 76 LYS cc_start: 0.9500 (mmmm) cc_final: 0.9216 (tptt) REVERT: M 82 MET cc_start: 0.9127 (tpp) cc_final: 0.8811 (mmm) REVERT: M 90 GLU cc_start: 0.9038 (mm-30) cc_final: 0.8473 (mt-10) REVERT: M 92 TRP cc_start: 0.9355 (m100) cc_final: 0.8983 (m100) REVERT: M 97 GLN cc_start: 0.7662 (mm-40) cc_final: 0.6953 (mm-40) REVERT: N 5 LYS cc_start: 0.9434 (OUTLIER) cc_final: 0.9030 (ttmm) REVERT: N 18 GLN cc_start: 0.9436 (tt0) cc_final: 0.8815 (tp40) REVERT: N 21 PHE cc_start: 0.9676 (m-80) cc_final: 0.9429 (m-80) REVERT: N 32 GLU cc_start: 0.9133 (mt-10) cc_final: 0.8167 (tm-30) REVERT: N 34 ILE cc_start: 0.9575 (OUTLIER) cc_final: 0.9356 (mt) REVERT: N 43 GLU cc_start: 0.9054 (tp30) cc_final: 0.8062 (tp30) REVERT: N 72 ASP cc_start: 0.9111 (t70) cc_final: 0.8659 (t70) REVERT: N 75 ILE cc_start: 0.9803 (mm) cc_final: 0.9588 (mm) REVERT: N 78 LYS cc_start: 0.9272 (ttpt) cc_final: 0.9032 (ttpt) REVERT: N 110 MET cc_start: 0.8829 (mmm) cc_final: 0.8416 (mmm) REVERT: O 12 THR cc_start: 0.9761 (m) cc_final: 0.9506 (p) REVERT: O 13 ARG cc_start: 0.9332 (tpt170) cc_final: 0.9111 (tpm170) REVERT: O 36 TYR cc_start: 0.8624 (m-80) cc_final: 0.8287 (m-80) REVERT: O 60 GLU cc_start: 0.9529 (pm20) cc_final: 0.9265 (pm20) REVERT: O 76 LYS cc_start: 0.9777 (tttt) cc_final: 0.9437 (ptpp) REVERT: O 85 LYS cc_start: 0.9597 (mmtm) cc_final: 0.9358 (mmtm) REVERT: O 88 LYS cc_start: 0.9547 (ttmm) cc_final: 0.9181 (mmtm) REVERT: O 98 GLN cc_start: 0.9039 (tp-100) cc_final: 0.8685 (tp40) REVERT: O 103 VAL cc_start: 0.9346 (OUTLIER) cc_final: 0.9059 (p) REVERT: O 115 LEU cc_start: 0.9620 (tp) cc_final: 0.9344 (tp) REVERT: O 116 GLN cc_start: 0.9621 (mm-40) cc_final: 0.9325 (tp-100) REVERT: P 12 MET cc_start: 0.9197 (ptp) cc_final: 0.8773 (ptp) REVERT: P 55 HIS cc_start: 0.9018 (m-70) cc_final: 0.8228 (m170) REVERT: P 87 ARG cc_start: 0.8192 (mtp85) cc_final: 0.7467 (mtp180) REVERT: Q 2 ARG cc_start: 0.9079 (ttt-90) cc_final: 0.8141 (ttt180) REVERT: Q 10 ARG cc_start: 0.9262 (mmm160) cc_final: 0.9010 (tpp80) REVERT: Q 21 LYS cc_start: 0.9352 (OUTLIER) cc_final: 0.9069 (tptp) REVERT: Q 55 GLN cc_start: 0.9325 (mt0) cc_final: 0.9030 (mt0) REVERT: Q 58 GLN cc_start: 0.8549 (tm-30) cc_final: 0.8173 (tm-30) REVERT: R 10 LYS cc_start: 0.8134 (OUTLIER) cc_final: 0.7659 (ptpp) REVERT: R 39 LEU cc_start: 0.9671 (OUTLIER) cc_final: 0.9444 (tp) REVERT: R 48 LYS cc_start: 0.8123 (mmtm) cc_final: 0.7599 (mmtt) REVERT: R 73 LYS cc_start: 0.9166 (mtpp) cc_final: 0.8666 (mmmt) REVERT: R 74 ILE cc_start: 0.9349 (mt) cc_final: 0.8887 (mt) REVERT: R 87 GLN cc_start: 0.8535 (tp40) cc_final: 0.8027 (tp40) REVERT: S 27 LYS cc_start: 0.8898 (OUTLIER) cc_final: 0.8590 (mmmm) REVERT: S 67 ASP cc_start: 0.9082 (m-30) cc_final: 0.8551 (p0) REVERT: S 77 ASP cc_start: 0.9256 (m-30) cc_final: 0.8809 (m-30) REVERT: S 84 ARG cc_start: 0.9244 (mmt-90) cc_final: 0.8981 (mmt90) REVERT: S 90 LYS cc_start: 0.9590 (mmtp) cc_final: 0.9223 (mptt) REVERT: T 1 MET cc_start: 0.5495 (ptm) cc_final: 0.3736 (mtp) REVERT: T 25 GLU cc_start: 0.8928 (pt0) cc_final: 0.8650 (pp20) REVERT: T 37 ASP cc_start: 0.8876 (p0) cc_final: 0.8510 (p0) REVERT: T 42 GLU cc_start: 0.8827 (pt0) cc_final: 0.8508 (pt0) REVERT: T 54 GLU cc_start: 0.8718 (pt0) cc_final: 0.8131 (pm20) REVERT: T 76 ARG cc_start: 0.9343 (mtp85) cc_final: 0.8857 (mtp85) REVERT: U 42 LYS cc_start: 0.9432 (OUTLIER) cc_final: 0.8695 (ptmm) REVERT: V 5 ASN cc_start: 0.9421 (m-40) cc_final: 0.9065 (t0) REVERT: V 50 MET cc_start: 0.9162 (tpp) cc_final: 0.8783 (tpp) REVERT: V 78 GLN cc_start: 0.8737 (mt0) cc_final: 0.8443 (mt0) REVERT: W 13 GLU cc_start: 0.9055 (tt0) cc_final: 0.8755 (tt0) REVERT: W 16 ARG cc_start: 0.9585 (mmt90) cc_final: 0.9242 (mmt90) REVERT: W 37 ARG cc_start: 0.8586 (tpp-160) cc_final: 0.7729 (tpp-160) REVERT: W 40 LYS cc_start: 0.9567 (mttt) cc_final: 0.9185 (mmtm) REVERT: W 51 ARG cc_start: 0.8967 (ptm160) cc_final: 0.8661 (ptm160) REVERT: W 74 LYS cc_start: 0.9580 (mttt) cc_final: 0.9284 (mtmt) REVERT: X 9 LYS cc_start: 0.9005 (mttm) cc_final: 0.8649 (mttm) REVERT: X 16 ASN cc_start: 0.8928 (m110) cc_final: 0.8598 (m-40) REVERT: X 24 THR cc_start: 0.9420 (m) cc_final: 0.9157 (p) REVERT: X 25 LYS cc_start: 0.9058 (mmmm) cc_final: 0.8563 (mmmm) REVERT: Y 31 GLN cc_start: 0.9153 (tp40) cc_final: 0.8565 (tp40) REVERT: Y 45 GLN cc_start: 0.9231 (pt0) cc_final: 0.8924 (pt0) REVERT: Z 18 LYS cc_start: 0.9134 (mmmt) cc_final: 0.8724 (tptt) REVERT: Z 39 ASP cc_start: 0.9123 (t0) cc_final: 0.7761 (m-30) REVERT: Z 46 MET cc_start: 0.9111 (mmm) cc_final: 0.8722 (mmm) REVERT: 0 11 LYS cc_start: 0.9516 (mmmm) cc_final: 0.8958 (mptt) REVERT: 0 12 ARG cc_start: 0.9429 (ttm110) cc_final: 0.9197 (ttp80) REVERT: 0 36 LYS cc_start: 0.9383 (mmmt) cc_final: 0.9027 (mmmt) REVERT: 0 51 ARG cc_start: 0.8971 (ptm-80) cc_final: 0.8739 (ptm-80) REVERT: 1 9 LYS cc_start: 0.8855 (ttpt) cc_final: 0.8650 (mttp) REVERT: 1 32 LYS cc_start: 0.8904 (ptmt) cc_final: 0.8577 (ttpp) REVERT: 2 4 THR cc_start: 0.8637 (p) cc_final: 0.7960 (t) REVERT: 2 6 GLN cc_start: 0.9061 (mm-40) cc_final: 0.8546 (mm110) REVERT: 2 8 SER cc_start: 0.9342 (t) cc_final: 0.8986 (p) REVERT: 2 11 LYS cc_start: 0.9081 (tttt) cc_final: 0.8765 (tttt) REVERT: 2 13 ASN cc_start: 0.9299 (m-40) cc_final: 0.8384 (t0) REVERT: 2 22 MET cc_start: 0.9579 (mmm) cc_final: 0.9239 (tpp) REVERT: 3 21 PHE cc_start: 0.9617 (m-80) cc_final: 0.9293 (m-80) REVERT: 3 22 LYS cc_start: 0.9093 (mtpt) cc_final: 0.8891 (mtpt) REVERT: 3 43 LEU cc_start: 0.9505 (mt) cc_final: 0.9283 (mt) REVERT: 4 2 LYS cc_start: 0.8837 (mmmm) cc_final: 0.8461 (mmtt) REVERT: 4 17 VAL cc_start: 0.8884 (t) cc_final: 0.8241 (t) REVERT: 4 18 LYS cc_start: 0.8859 (tttt) cc_final: 0.8604 (tppt) REVERT: 5 40 GLU cc_start: 0.5673 (OUTLIER) cc_final: 0.5258 (mp0) REVERT: b 20 ARG cc_start: 0.7840 (OUTLIER) cc_final: 0.7556 (ttp-170) REVERT: b 26 MET cc_start: 0.7558 (mtt) cc_final: 0.7260 (mtt) REVERT: b 44 LYS cc_start: 0.9174 (OUTLIER) cc_final: 0.8923 (mmtm) REVERT: b 88 GLN cc_start: 0.8609 (mm-40) cc_final: 0.8142 (mp10) REVERT: b 99 MET cc_start: 0.9072 (ptp) cc_final: 0.8727 (ptp) REVERT: b 104 LYS cc_start: 0.9007 (mmmt) cc_final: 0.8678 (mmmm) REVERT: b 141 GLU cc_start: 0.9495 (mt-10) cc_final: 0.9240 (mt-10) REVERT: b 166 ASP cc_start: 0.9297 (t0) cc_final: 0.8943 (t70) REVERT: c 18 ASN cc_start: 0.8428 (m-40) cc_final: 0.7986 (m110) REVERT: c 28 PHE cc_start: 0.9326 (t80) cc_final: 0.9108 (t80) REVERT: c 111 ASP cc_start: 0.8968 (t0) cc_final: 0.8231 (t0) REVERT: c 114 LEU cc_start: 0.9718 (mt) cc_final: 0.9400 (mm) REVERT: c 128 MET cc_start: 0.8156 (ttp) cc_final: 0.7865 (ttp) REVERT: c 129 PHE cc_start: 0.9269 (p90) cc_final: 0.8847 (p90) REVERT: c 151 GLU cc_start: 0.7958 (tp30) cc_final: 0.7166 (tp30) REVERT: c 160 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8649 (mm-30) REVERT: d 53 GLN cc_start: 0.9527 (mt0) cc_final: 0.9193 (mt0) REVERT: d 54 LEU cc_start: 0.9664 (OUTLIER) cc_final: 0.9436 (tt) REVERT: d 93 LEU cc_start: 0.9602 (tp) cc_final: 0.9022 (pp) REVERT: d 123 MET cc_start: 0.8477 (tpp) cc_final: 0.7694 (tpp) REVERT: d 139 ASN cc_start: 0.9353 (t0) cc_final: 0.9083 (p0) REVERT: d 202 LEU cc_start: 0.9374 (tp) cc_final: 0.8906 (tp) REVERT: e 9 GLU cc_start: 0.7414 (mm-30) cc_final: 0.7101 (tp30) REVERT: e 47 PHE cc_start: 0.9400 (p90) cc_final: 0.9088 (p90) REVERT: e 51 LYS cc_start: 0.9211 (ttpt) cc_final: 0.8987 (ttpt) REVERT: e 64 GLU cc_start: 0.8866 (OUTLIER) cc_final: 0.8206 (tm-30) REVERT: e 69 ASN cc_start: 0.9291 (t0) cc_final: 0.8827 (t0) REVERT: e 96 GLN cc_start: 0.9057 (tm-30) cc_final: 0.8667 (tm-30) REVERT: e 137 ARG cc_start: 0.9302 (tpp80) cc_final: 0.8534 (ttp80) REVERT: e 146 MET cc_start: 0.8701 (ttm) cc_final: 0.7815 (tmm) REVERT: e 156 ARG cc_start: 0.7470 (OUTLIER) cc_final: 0.6490 (ttp80) REVERT: f 56 LYS cc_start: 0.8971 (mttt) cc_final: 0.8484 (tptp) REVERT: f 62 MET cc_start: 0.8699 (mmm) cc_final: 0.8415 (mmm) REVERT: f 79 ARG cc_start: 0.8789 (ttp80) cc_final: 0.8342 (ttp-110) REVERT: f 80 PHE cc_start: 0.9248 (m-80) cc_final: 0.8543 (m-80) REVERT: f 90 MET cc_start: 0.8405 (mmt) cc_final: 0.8130 (mmt) REVERT: f 93 LYS cc_start: 0.8206 (tppt) cc_final: 0.7659 (tppt) REVERT: g 122 GLU cc_start: 0.9052 (mm-30) cc_final: 0.8694 (mm-30) REVERT: g 143 MET cc_start: 0.9344 (mmm) cc_final: 0.8678 (tpt) REVERT: h 41 GLU cc_start: 0.9540 (tm-30) cc_final: 0.9270 (tm-30) REVERT: h 76 ARG cc_start: 0.9167 (tpt90) cc_final: 0.8260 (mmm160) REVERT: h 90 GLU cc_start: 0.9052 (tt0) cc_final: 0.8797 (tt0) REVERT: i 49 GLN cc_start: 0.9464 (tt0) cc_final: 0.8815 (tm-30) REVERT: i 52 GLU cc_start: 0.9244 (mm-30) cc_final: 0.8790 (mp0) REVERT: i 128 LYS cc_start: 0.9423 (ttmm) cc_final: 0.8694 (ttpp) REVERT: j 42 LEU cc_start: 0.8945 (mt) cc_final: 0.8501 (mp) REVERT: j 68 ARG cc_start: 0.7304 (OUTLIER) cc_final: 0.7085 (mtm-85) REVERT: k 37 GLN cc_start: 0.9466 (mp10) cc_final: 0.8842 (tm-30) REVERT: k 60 PHE cc_start: 0.9314 (t80) cc_final: 0.8901 (t80) REVERT: k 63 GLN cc_start: 0.9617 (tt0) cc_final: 0.9344 (tm-30) REVERT: k 78 ILE cc_start: 0.9268 (pt) cc_final: 0.8857 (mm) REVERT: k 82 GLU cc_start: 0.8922 (tp30) cc_final: 0.8548 (tp30) REVERT: k 84 MET cc_start: 0.9351 (pmm) cc_final: 0.9089 (pmm) REVERT: k 93 GLU cc_start: 0.8852 (tm-30) cc_final: 0.8482 (tm-30) REVERT: l 17 LYS cc_start: 0.9096 (pttt) cc_final: 0.8787 (ptpt) REVERT: l 19 ASN cc_start: 0.9356 (t0) cc_final: 0.8636 (t0) REVERT: l 30 ARG cc_start: 0.9008 (ttp80) cc_final: 0.8065 (ttp80) REVERT: l 61 GLU cc_start: 0.8837 (tp30) cc_final: 0.8574 (mm-30) REVERT: l 71 HIS cc_start: 0.9089 (p90) cc_final: 0.8694 (p90) REVERT: l 73 LEU cc_start: 0.8914 (mp) cc_final: 0.8181 (tt) REVERT: l 122 LYS cc_start: 0.8222 (tptp) cc_final: 0.7946 (tptp) REVERT: m 40 GLU cc_start: 0.8987 (pt0) cc_final: 0.8589 (mp0) REVERT: m 55 LEU cc_start: 0.9447 (mm) cc_final: 0.9163 (pp) REVERT: m 74 MET cc_start: 0.9441 (tmm) cc_final: 0.9206 (ppp) REVERT: m 80 MET cc_start: 0.9370 (mtp) cc_final: 0.8959 (mmm) REVERT: n 76 LYS cc_start: 0.9212 (tptm) cc_final: 0.8612 (tppt) REVERT: n 83 LYS cc_start: 0.9692 (mmmt) cc_final: 0.9193 (mmmm) REVERT: n 86 GLU cc_start: 0.9533 (tp30) cc_final: 0.9261 (tm-30) REVERT: p 1 MET cc_start: 0.8461 (ppp) cc_final: 0.8076 (ppp) REVERT: p 12 LYS cc_start: 0.8658 (ttpt) cc_final: 0.8288 (ptmt) REVERT: q 8 GLN cc_start: 0.8082 (mm-40) cc_final: 0.7608 (mm-40) REVERT: q 17 GLU cc_start: 0.8371 (tt0) cc_final: 0.7999 (tt0) REVERT: q 39 ARG cc_start: 0.9330 (tpp80) cc_final: 0.9053 (tpp80) REVERT: q 48 GLU cc_start: 0.9062 (tt0) cc_final: 0.8643 (tt0) REVERT: q 66 LEU cc_start: 0.8749 (OUTLIER) cc_final: 0.8429 (pp) REVERT: q 71 SER cc_start: 0.9371 (m) cc_final: 0.8992 (t) REVERT: r 21 ASP cc_start: 0.7942 (t70) cc_final: 0.7444 (t0) REVERT: r 37 LYS cc_start: 0.9542 (mtpt) cc_final: 0.9016 (mtpp) REVERT: r 54 LEU cc_start: 0.9771 (tp) cc_final: 0.9404 (mt) REVERT: r 56 ARG cc_start: 0.8759 (mmm160) cc_final: 0.8402 (mmm160) REVERT: r 60 ARG cc_start: 0.8999 (mtp180) cc_final: 0.8568 (mmm-85) REVERT: r 62 ARG cc_start: 0.9199 (mtt180) cc_final: 0.8911 (mtp180) REVERT: s 40 PHE cc_start: 0.7959 (m-10) cc_final: 0.7751 (m-10) REVERT: t 12 GLN cc_start: 0.9363 (mt0) cc_final: 0.8706 (mp10) REVERT: t 28 ARG cc_start: 0.9246 (ptp-170) cc_final: 0.8862 (ptm160) REVERT: u 9 GLU cc_start: 0.8772 (mp0) cc_final: 0.8397 (tm-30) REVERT: v 107 ASP cc_start: 0.9312 (m-30) cc_final: 0.9044 (m-30) REVERT: v 108 GLU cc_start: 0.9102 (tp30) cc_final: 0.8889 (tp30) REVERT: v 127 PHE cc_start: 0.9007 (t80) cc_final: 0.8775 (t80) REVERT: v 161 GLU cc_start: 0.7913 (mt-10) cc_final: 0.7585 (mt-10) REVERT: v 172 TYR cc_start: 0.8670 (t80) cc_final: 0.8463 (t80) REVERT: v 176 LYS cc_start: 0.8711 (mmmm) cc_final: 0.8472 (mmmm) REVERT: v 248 HIS cc_start: 0.9375 (t70) cc_final: 0.9115 (t-90) REVERT: v 259 ASP cc_start: 0.9234 (OUTLIER) cc_final: 0.8558 (p0) REVERT: v 260 GLU cc_start: 0.9169 (mm-30) cc_final: 0.8683 (mm-30) REVERT: v 263 GLN cc_start: 0.9268 (pt0) cc_final: 0.8754 (pt0) REVERT: v 269 LYS cc_start: 0.7123 (tttt) cc_final: 0.6489 (tttt) REVERT: v 283 MET cc_start: 0.9179 (tmm) cc_final: 0.8803 (mmt) REVERT: v 295 ARG cc_start: 0.9264 (mtt180) cc_final: 0.8681 (mpt-90) REVERT: v 311 ASN cc_start: 0.9077 (t0) cc_final: 0.8568 (t0) REVERT: v 314 GLN cc_start: 0.9098 (tm-30) cc_final: 0.8611 (tm-30) REVERT: v 319 ASP cc_start: 0.8654 (m-30) cc_final: 0.8165 (t70) REVERT: v 338 ASP cc_start: 0.8980 (OUTLIER) cc_final: 0.8422 (p0) REVERT: v 342 GLU cc_start: 0.9556 (mt-10) cc_final: 0.9230 (mt-10) REVERT: w 16 PHE cc_start: 0.7941 (m-80) cc_final: 0.7145 (m-80) REVERT: w 75 MET cc_start: 0.8804 (mpp) cc_final: 0.8556 (tmm) REVERT: w 103 LEU cc_start: 0.9686 (mt) cc_final: 0.9385 (pp) REVERT: w 156 ASP cc_start: 0.8333 (OUTLIER) cc_final: 0.7874 (p0) outliers start: 429 outliers final: 328 residues processed: 2134 average time/residue: 1.1635 time to fit residues: 4259.6286 Evaluate side-chains 2206 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 363 poor density : 1843 time to evaluate : 5.888 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 13 ARG Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 22 GLU Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 174 ARG Chi-restraints excluded: chain C residue 224 MET Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 12 THR Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 100 LEU Chi-restraints excluded: chain D residue 112 THR Chi-restraints excluded: chain D residue 121 THR Chi-restraints excluded: chain D residue 126 ASN Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 174 SER Chi-restraints excluded: chain D residue 185 ASN Chi-restraints excluded: chain D residue 187 LEU Chi-restraints excluded: chain D residue 197 THR Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain E residue 12 LEU Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 15 SER Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 152 GLU Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain F residue 30 VAL Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 87 LYS Chi-restraints excluded: chain F residue 95 MET Chi-restraints excluded: chain F residue 99 PHE Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 41 GLU Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain H residue 53 GLU Chi-restraints excluded: chain H residue 145 ASN Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 71 LYS Chi-restraints excluded: chain I residue 105 LEU Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain J residue 130 HIS Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 58 LEU 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 77 ILE Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain K residue 88 ASN Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 118 THR 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 L residue 142 ILE Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 45 GLN Chi-restraints excluded: chain M residue 58 LYS Chi-restraints excluded: chain M residue 89 VAL Chi-restraints excluded: chain M residue 95 LEU Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain N residue 1 MET Chi-restraints excluded: chain N residue 5 LYS Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 95 THR Chi-restraints excluded: chain N residue 106 ASP Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain O residue 8 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 49 ILE Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 82 SER Chi-restraints excluded: chain P residue 84 SER Chi-restraints excluded: chain Q residue 21 LYS Chi-restraints excluded: chain Q residue 73 ILE Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain Q residue 110 GLU Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 37 GLU Chi-restraints excluded: chain R residue 39 LEU Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 60 LYS Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain R residue 84 ARG Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 12 SER Chi-restraints excluded: chain S residue 27 LYS Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 74 ILE Chi-restraints excluded: chain T residue 78 SER Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 42 LYS Chi-restraints excluded: chain U residue 53 GLN Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 89 ILE Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain W residue 73 ARG Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain X residue 13 THR Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain X residue 56 ARG Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 63 ILE Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 49 ASP Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 23 LEU Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 40 THR 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 10 SER Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 26 SER Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 2 residue 3 ARG Chi-restraints excluded: chain 2 residue 10 LEU Chi-restraints excluded: chain 2 residue 44 VAL Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 5 residue 9 GLN Chi-restraints excluded: chain 5 residue 40 GLU Chi-restraints excluded: chain 5 residue 50 VAL Chi-restraints excluded: chain 5 residue 60 LEU Chi-restraints excluded: chain b residue 20 ARG Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 44 LYS Chi-restraints excluded: chain b residue 69 VAL Chi-restraints excluded: chain b residue 72 LYS Chi-restraints excluded: chain b residue 77 GLU Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 225 SER Chi-restraints excluded: chain c residue 32 LEU Chi-restraints excluded: chain c residue 33 ASP Chi-restraints excluded: chain c residue 46 LEU Chi-restraints excluded: chain c residue 66 THR Chi-restraints excluded: chain c residue 87 ARG Chi-restraints excluded: chain c residue 88 LYS Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 113 LYS Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 175 HIS Chi-restraints excluded: chain c residue 177 LEU Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 76 LYS Chi-restraints excluded: chain d residue 92 LEU Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 137 SER Chi-restraints excluded: chain d residue 140 ASP Chi-restraints excluded: chain d residue 150 LYS Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 64 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 e residue 156 ARG Chi-restraints excluded: chain f residue 13 ASP Chi-restraints excluded: chain f residue 21 MET Chi-restraints excluded: chain f residue 35 LYS Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain f residue 82 ASP Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 28 ILE Chi-restraints excluded: chain g residue 41 ILE Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 65 LEU Chi-restraints excluded: chain g residue 68 VAL Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 123 LEU Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain h residue 100 ILE Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 56 MET Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain i residue 62 LEU Chi-restraints excluded: chain j residue 52 LEU Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 68 ARG Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 78 GLU Chi-restraints excluded: chain j residue 98 VAL Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 17 ASP Chi-restraints excluded: chain k residue 23 HIS Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 71 ASP Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain l residue 58 ASN Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 102 ASP Chi-restraints excluded: chain l residue 103 CYS Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 61 LYS 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 79 LEU Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 69 LEU Chi-restraints excluded: chain o residue 86 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 24 SER Chi-restraints excluded: chain p residue 42 ILE Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 28 LEU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 14 LEU Chi-restraints excluded: chain s residue 30 LEU Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 63 ASP Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 20 ASN Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 30 PHE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 65 LEU Chi-restraints excluded: chain t residue 81 GLN Chi-restraints excluded: chain u residue 12 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 155 GLU Chi-restraints excluded: chain v residue 171 VAL Chi-restraints excluded: chain v residue 179 SER Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 191 GLU Chi-restraints excluded: chain v residue 203 VAL Chi-restraints excluded: chain v residue 211 ASP Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 241 ASP Chi-restraints excluded: chain v residue 244 ILE Chi-restraints excluded: chain v residue 256 GLU Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 272 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 292 SER Chi-restraints excluded: chain v residue 309 THR Chi-restraints excluded: chain v residue 318 THR Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 338 ASP Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 6 TYR Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain w residue 145 ASP Chi-restraints excluded: chain w residue 156 ASP Chi-restraints excluded: chain w residue 200 THR Chi-restraints excluded: chain w residue 222 ASP Chi-restraints excluded: chain w residue 254 VAL Chi-restraints excluded: chain w residue 301 PHE Chi-restraints excluded: chain w residue 338 LYS Chi-restraints excluded: chain w residue 436 LEU Chi-restraints excluded: chain w residue 463 TYR Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Chi-restraints excluded: chain w residue 510 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1111 random chunks: chunk 662 optimal weight: 20.0000 chunk 427 optimal weight: 10.0000 chunk 639 optimal weight: 20.0000 chunk 322 optimal weight: 6.9990 chunk 210 optimal weight: 60.0000 chunk 207 optimal weight: 20.0000 chunk 680 optimal weight: 20.0000 chunk 729 optimal weight: 10.0000 chunk 529 optimal weight: 30.0000 chunk 99 optimal weight: 20.0000 chunk 841 optimal weight: 6.9990 overall best weight: 10.7996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 21 GLN ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 35 HIS M 45 GLN ** M 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 75 GLN Y 27 ASN ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 3 GLN 1 18 HIS ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 18 ASN c 138 GLN ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 26 ASN r 30 ASN ** r 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 248 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8717 moved from start: 0.7589 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.085 164530 Z= 0.376 Angle : 0.764 16.573 245168 Z= 0.390 Chirality : 0.041 0.319 31209 Planarity : 0.006 0.082 13879 Dihedral : 24.069 179.318 79850 Min Nonbonded Distance : 1.994 Molprobity Statistics. All-atom Clashscore : 35.44 Ramachandran Plot: Outliers : 0.30 % Allowed : 11.41 % Favored : 88.29 % Rotamer: Outliers : 8.73 % Allowed : 30.61 % Favored : 60.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.26 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.04 (0.10), residues: 6633 helix: -0.22 (0.11), residues: 2148 sheet: -1.37 (0.15), residues: 1143 loop : -2.14 (0.10), residues: 3342 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP w 171 HIS 0.010 0.002 HIS k 117 PHE 0.047 0.003 PHE u 36 TYR 0.042 0.003 TYR b 212 ARG 0.020 0.001 ARG N 2 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2366 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 472 poor density : 1894 time to evaluate : 6.018 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: C 59 GLN cc_start: 0.8366 (mt0) cc_final: 0.8135 (mt0) REVERT: C 65 ASP cc_start: 0.9110 (t70) cc_final: 0.8775 (t0) REVERT: C 69 ASN cc_start: 0.9442 (OUTLIER) cc_final: 0.9072 (p0) REVERT: C 78 GLU cc_start: 0.8997 (tm-30) cc_final: 0.8512 (tm-30) REVERT: C 81 GLU cc_start: 0.7880 (mm-30) cc_final: 0.7628 (mm-30) REVERT: C 131 MET cc_start: 0.7634 (mpp) cc_final: 0.7251 (mpp) REVERT: C 144 GLU cc_start: 0.8935 (mt-10) cc_final: 0.8088 (mt-10) REVERT: C 145 MET cc_start: 0.8738 (mmm) cc_final: 0.8409 (mmm) REVERT: C 152 GLN cc_start: 0.8306 (mm-40) cc_final: 0.8091 (mm-40) REVERT: C 159 THR cc_start: 0.9072 (OUTLIER) cc_final: 0.8415 (p) REVERT: C 179 GLU cc_start: 0.8592 (mm-30) cc_final: 0.8222 (mm-30) REVERT: C 247 TRP cc_start: 0.9544 (m-90) cc_final: 0.9341 (m-90) REVERT: D 28 GLU cc_start: 0.9038 (tm-30) cc_final: 0.8722 (tm-30) REVERT: D 36 GLN cc_start: 0.8645 (tm-30) cc_final: 0.8119 (tm-30) REVERT: D 64 GLU cc_start: 0.9570 (mt-10) cc_final: 0.9177 (mm-30) REVERT: D 84 LEU cc_start: 0.9406 (OUTLIER) cc_final: 0.9099 (mp) REVERT: D 118 PHE cc_start: 0.9119 (t80) cc_final: 0.8513 (t80) REVERT: D 130 GLN cc_start: 0.8443 (mm110) cc_final: 0.8136 (mm-40) REVERT: D 165 MET cc_start: 0.9296 (ttm) cc_final: 0.8805 (ttt) REVERT: D 172 VAL cc_start: 0.9199 (OUTLIER) cc_final: 0.8957 (p) REVERT: E 1 MET cc_start: 0.8595 (pmm) cc_final: 0.8011 (ppp) REVERT: E 14 VAL cc_start: 0.9562 (OUTLIER) cc_final: 0.9149 (m) REVERT: E 19 PHE cc_start: 0.9292 (m-80) cc_final: 0.8824 (m-80) REVERT: E 52 VAL cc_start: 0.9752 (t) cc_final: 0.9380 (p) REVERT: E 60 TRP cc_start: 0.9523 (p90) cc_final: 0.9064 (p90) REVERT: E 61 ARG cc_start: 0.8781 (ttp-110) cc_final: 0.8563 (ttp-110) REVERT: E 67 ARG cc_start: 0.9073 (mtt180) cc_final: 0.8526 (mtt180) REVERT: E 74 LYS cc_start: 0.9449 (mtmt) cc_final: 0.8899 (mtpp) REVERT: E 88 ARG cc_start: 0.9477 (mmm-85) cc_final: 0.9077 (mmp80) REVERT: E 90 GLN cc_start: 0.9598 (pm20) cc_final: 0.9207 (pm20) REVERT: E 94 GLN cc_start: 0.9456 (pt0) cc_final: 0.8989 (pt0) REVERT: E 115 GLN cc_start: 0.9465 (mm-40) cc_final: 0.9095 (mm110) REVERT: E 152 GLU cc_start: 0.9446 (OUTLIER) cc_final: 0.8529 (tm-30) REVERT: E 164 LEU cc_start: 0.9357 (OUTLIER) cc_final: 0.9062 (tt) REVERT: E 188 MET cc_start: 0.9510 (mtp) cc_final: 0.9276 (mtp) REVERT: F 16 MET cc_start: 0.9531 (mmp) cc_final: 0.8695 (mmm) REVERT: F 95 MET cc_start: 0.8818 (OUTLIER) cc_final: 0.8442 (mtp) REVERT: F 153 ILE cc_start: 0.9701 (mm) cc_final: 0.9454 (tp) REVERT: F 154 THR cc_start: 0.9152 (m) cc_final: 0.8876 (p) REVERT: F 174 PHE cc_start: 0.8467 (m-10) cc_final: 0.8076 (m-10) REVERT: G 38 ASP cc_start: 0.8945 (p0) cc_final: 0.8328 (p0) REVERT: G 54 ARG cc_start: 0.8265 (mtp180) cc_final: 0.7361 (mtp180) REVERT: G 93 TYR cc_start: 0.9197 (m-10) cc_final: 0.7765 (m-80) REVERT: G 106 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.7754 (mm) REVERT: G 123 GLU cc_start: 0.9371 (tp30) cc_final: 0.8805 (tm-30) REVERT: G 148 ARG cc_start: 0.8664 (ttp80) cc_final: 0.8390 (ttp80) REVERT: G 154 GLU cc_start: 0.9187 (tt0) cc_final: 0.8972 (tt0) REVERT: G 166 GLU cc_start: 0.8975 (tt0) cc_final: 0.7872 (tm-30) REVERT: G 168 VAL cc_start: 0.9317 (t) cc_final: 0.8998 (m) REVERT: H 17 ASP cc_start: 0.8408 (m-30) cc_final: 0.7913 (m-30) REVERT: H 25 TYR cc_start: 0.9586 (t80) cc_final: 0.9315 (t80) REVERT: H 135 HIS cc_start: 0.7861 (t-90) cc_final: 0.7493 (t-90) REVERT: I 16 MET cc_start: 0.5915 (tpt) cc_final: 0.4882 (ttt) REVERT: I 33 ASN cc_start: 0.7520 (t0) cc_final: 0.7000 (p0) REVERT: I 71 LYS cc_start: 0.5424 (OUTLIER) cc_final: 0.5104 (ttpp) REVERT: I 105 LEU cc_start: 0.8124 (OUTLIER) cc_final: 0.7858 (mm) REVERT: I 116 MET cc_start: 0.5582 (ttm) cc_final: 0.5375 (ttm) REVERT: I 124 MET cc_start: 0.8266 (mtm) cc_final: 0.7613 (ptm) REVERT: J 28 LEU cc_start: 0.9454 (mm) cc_final: 0.9226 (mm) REVERT: J 31 GLU cc_start: 0.9512 (tp30) cc_final: 0.9026 (mm-30) REVERT: J 74 TYR cc_start: 0.9471 (m-80) cc_final: 0.9238 (m-80) REVERT: J 75 TYR cc_start: 0.9333 (m-80) cc_final: 0.8844 (m-10) REVERT: J 91 GLU cc_start: 0.9097 (mt-10) cc_final: 0.8689 (mt-10) REVERT: J 92 MET cc_start: 0.9413 (tpp) cc_final: 0.9000 (tpt) REVERT: J 108 MET cc_start: 0.8963 (tpp) cc_final: 0.8458 (tpp) REVERT: K 1 MET cc_start: 0.9275 (mmm) cc_final: 0.8980 (mmm) REVERT: K 7 MET cc_start: 0.8527 (mmm) cc_final: 0.8075 (mmm) REVERT: K 18 ARG cc_start: 0.9042 (mtm110) cc_final: 0.8445 (mtm110) REVERT: K 23 LYS cc_start: 0.8993 (ttmm) cc_final: 0.8546 (ttmm) REVERT: K 25 LEU cc_start: 0.9042 (mt) cc_final: 0.8794 (mm) REVERT: K 29 HIS cc_start: 0.8814 (OUTLIER) cc_final: 0.8403 (m-70) REVERT: K 44 LYS cc_start: 0.9583 (mmtm) cc_final: 0.9285 (mmtt) REVERT: K 58 LEU cc_start: 0.9575 (OUTLIER) cc_final: 0.9300 (pp) REVERT: K 66 LYS cc_start: 0.9329 (tppt) cc_final: 0.9013 (tppt) REVERT: K 84 CYS cc_start: 0.9338 (m) cc_final: 0.8812 (m) REVERT: K 98 ARG cc_start: 0.7797 (ptp90) cc_final: 0.6937 (ptm-80) REVERT: L 17 LYS cc_start: 0.9239 (mtpt) cc_final: 0.8986 (mtpt) REVERT: L 38 GLN cc_start: 0.9586 (tp-100) cc_final: 0.9088 (tp40) REVERT: L 55 MET cc_start: 0.9375 (tpt) cc_final: 0.8917 (tpp) REVERT: L 58 TYR cc_start: 0.8486 (p90) cc_final: 0.8058 (p90) REVERT: L 96 LYS cc_start: 0.8919 (OUTLIER) cc_final: 0.8312 (mmtt) REVERT: M 3 GLN cc_start: 0.9390 (tt0) cc_final: 0.8832 (tp-100) REVERT: M 17 ASN cc_start: 0.7579 (t0) cc_final: 0.7024 (t0) REVERT: M 75 GLU cc_start: 0.9314 (tp30) cc_final: 0.8705 (tp30) REVERT: M 76 LYS cc_start: 0.9466 (mmmm) cc_final: 0.9061 (mmtm) REVERT: M 90 GLU cc_start: 0.9016 (mm-30) cc_final: 0.8490 (mt-10) REVERT: M 92 TRP cc_start: 0.9412 (m100) cc_final: 0.8990 (m100) REVERT: M 97 GLN cc_start: 0.7703 (mm-40) cc_final: 0.6849 (mm-40) REVERT: M 105 MET cc_start: 0.9089 (mmm) cc_final: 0.8627 (tpp) REVERT: M 111 GLU cc_start: 0.9041 (pm20) cc_final: 0.8765 (pm20) REVERT: M 115 GLU cc_start: 0.9255 (mm-30) cc_final: 0.8980 (mm-30) REVERT: N 18 GLN cc_start: 0.9456 (tt0) cc_final: 0.8857 (tp40) REVERT: N 24 MET cc_start: 0.9653 (ttm) cc_final: 0.9311 (ttm) REVERT: N 32 GLU cc_start: 0.9085 (mt-10) cc_final: 0.8185 (tm-30) REVERT: N 43 GLU cc_start: 0.9129 (tp30) cc_final: 0.8291 (tp30) REVERT: N 72 ASP cc_start: 0.9120 (t70) cc_final: 0.8672 (t70) REVERT: N 75 ILE cc_start: 0.9800 (mm) cc_final: 0.9576 (mm) REVERT: N 110 MET cc_start: 0.8865 (mmm) cc_final: 0.8398 (mmm) REVERT: O 12 THR cc_start: 0.9776 (m) cc_final: 0.9558 (p) REVERT: O 36 TYR cc_start: 0.8471 (m-80) cc_final: 0.8130 (m-80) REVERT: O 76 LYS cc_start: 0.9783 (tttt) cc_final: 0.9449 (ptpp) REVERT: O 85 LYS cc_start: 0.9607 (mmtm) cc_final: 0.9377 (mmtm) REVERT: O 88 LYS cc_start: 0.9589 (ttmm) cc_final: 0.9203 (mmtm) REVERT: O 103 VAL cc_start: 0.9406 (OUTLIER) cc_final: 0.9152 (p) REVERT: O 115 LEU cc_start: 0.9663 (tp) cc_final: 0.9391 (tp) REVERT: O 116 GLN cc_start: 0.9643 (mm-40) cc_final: 0.9355 (tp-100) REVERT: P 12 MET cc_start: 0.9247 (ptp) cc_final: 0.8775 (ptp) REVERT: P 55 HIS cc_start: 0.9068 (m-70) cc_final: 0.8324 (m170) REVERT: P 70 GLU cc_start: 0.8783 (tt0) cc_final: 0.8412 (tt0) REVERT: P 87 ARG cc_start: 0.8058 (mtp85) cc_final: 0.7813 (mtt180) REVERT: Q 2 ARG cc_start: 0.9106 (ttt-90) cc_final: 0.8165 (ttt180) REVERT: Q 18 LYS cc_start: 0.9565 (mptt) cc_final: 0.9111 (mmtm) REVERT: Q 21 LYS cc_start: 0.9390 (OUTLIER) cc_final: 0.9181 (tptm) REVERT: Q 28 SER cc_start: 0.8956 (p) cc_final: 0.8563 (p) REVERT: Q 55 GLN cc_start: 0.9317 (mt0) cc_final: 0.8970 (mt0) REVERT: Q 58 GLN cc_start: 0.8753 (tm-30) cc_final: 0.8343 (tm-30) REVERT: Q 100 PHE cc_start: 0.8816 (m-80) cc_final: 0.8537 (m-80) REVERT: R 1 MET cc_start: 0.8440 (tmm) cc_final: 0.8220 (tmm) REVERT: R 10 LYS cc_start: 0.7933 (OUTLIER) cc_final: 0.7347 (ptpp) REVERT: R 73 LYS cc_start: 0.9135 (mtpp) cc_final: 0.8652 (mmmt) REVERT: R 74 ILE cc_start: 0.9343 (mt) cc_final: 0.8822 (mt) REVERT: R 75 VAL cc_start: 0.9505 (OUTLIER) cc_final: 0.9298 (p) REVERT: R 83 TYR cc_start: 0.9245 (t80) cc_final: 0.8601 (t80) REVERT: S 27 LYS cc_start: 0.8979 (OUTLIER) cc_final: 0.8701 (mmmm) REVERT: S 67 ASP cc_start: 0.9072 (m-30) cc_final: 0.8549 (p0) REVERT: S 77 ASP cc_start: 0.9219 (m-30) cc_final: 0.8771 (m-30) REVERT: S 84 ARG cc_start: 0.9170 (mmt-90) cc_final: 0.8923 (mmt90) REVERT: T 1 MET cc_start: 0.5786 (ptm) cc_final: 0.3921 (mtp) REVERT: T 6 ARG cc_start: 0.9605 (mmm-85) cc_final: 0.9269 (ttt90) REVERT: T 25 GLU cc_start: 0.8883 (pt0) cc_final: 0.8681 (pp20) REVERT: T 37 ASP cc_start: 0.8889 (p0) cc_final: 0.8470 (p0) REVERT: T 54 GLU cc_start: 0.8804 (pt0) cc_final: 0.8260 (pm20) REVERT: T 76 ARG cc_start: 0.9388 (mtp85) cc_final: 0.9020 (mtp85) REVERT: V 5 ASN cc_start: 0.9435 (m-40) cc_final: 0.9124 (t0) REVERT: V 50 MET cc_start: 0.9106 (tpp) cc_final: 0.8715 (tpp) REVERT: V 75 GLN cc_start: 0.9074 (OUTLIER) cc_final: 0.8754 (pm20) REVERT: V 78 GLN cc_start: 0.8472 (mt0) cc_final: 0.8183 (mt0) REVERT: W 13 GLU cc_start: 0.9043 (tt0) cc_final: 0.8751 (tt0) REVERT: W 15 LYS cc_start: 0.8908 (mmtp) cc_final: 0.8674 (mptt) REVERT: W 16 ARG cc_start: 0.9545 (mmt90) cc_final: 0.9223 (mmt-90) REVERT: W 40 LYS cc_start: 0.9615 (mttt) cc_final: 0.9290 (mmtm) REVERT: W 53 HIS cc_start: 0.9140 (m-70) cc_final: 0.8917 (m-70) REVERT: W 64 LYS cc_start: 0.8087 (mptt) cc_final: 0.7803 (mptt) REVERT: W 68 LYS cc_start: 0.8443 (tptt) cc_final: 0.8233 (tptt) REVERT: X 16 ASN cc_start: 0.8813 (m110) cc_final: 0.8446 (m-40) REVERT: X 24 THR cc_start: 0.9446 (m) cc_final: 0.9183 (p) REVERT: X 25 LYS cc_start: 0.9115 (mmmm) cc_final: 0.8664 (mmmm) REVERT: Y 31 GLN cc_start: 0.9146 (tp40) cc_final: 0.8561 (tp40) REVERT: Y 45 GLN cc_start: 0.9289 (pt0) cc_final: 0.9001 (pt0) REVERT: Z 18 LYS cc_start: 0.9174 (mmmt) cc_final: 0.8742 (tptt) REVERT: Z 46 MET cc_start: 0.9128 (mmm) cc_final: 0.8587 (mmm) REVERT: 0 11 LYS cc_start: 0.9544 (mmmm) cc_final: 0.9137 (mptt) REVERT: 0 12 ARG cc_start: 0.9433 (ttm110) cc_final: 0.9146 (ttp80) REVERT: 0 51 ARG cc_start: 0.9022 (ptm-80) cc_final: 0.8653 (ptm-80) REVERT: 1 6 GLU cc_start: 0.8821 (pt0) cc_final: 0.8525 (pt0) REVERT: 1 32 LYS cc_start: 0.9207 (ptmt) cc_final: 0.8917 (ttpp) REVERT: 1 46 VAL cc_start: 0.8711 (OUTLIER) cc_final: 0.8479 (p) REVERT: 2 6 GLN cc_start: 0.9017 (mm-40) cc_final: 0.8668 (mm-40) REVERT: 2 8 SER cc_start: 0.9304 (t) cc_final: 0.8969 (p) REVERT: 2 11 LYS cc_start: 0.9123 (tttt) cc_final: 0.8836 (tttt) REVERT: 2 13 ASN cc_start: 0.9328 (m-40) cc_final: 0.8390 (t0) REVERT: 2 22 MET cc_start: 0.9605 (mmm) cc_final: 0.9245 (tpp) REVERT: 3 21 PHE cc_start: 0.9611 (m-80) cc_final: 0.9356 (m-80) REVERT: 3 24 LYS cc_start: 0.9010 (tppt) cc_final: 0.8663 (mmtt) REVERT: 4 2 LYS cc_start: 0.9084 (mmmm) cc_final: 0.8442 (mmtt) REVERT: 4 9 LYS cc_start: 0.9124 (tmtt) cc_final: 0.8581 (tptp) REVERT: 5 38 MET cc_start: 0.7512 (mmm) cc_final: 0.7232 (ptm) REVERT: 5 40 GLU cc_start: 0.5878 (OUTLIER) cc_final: 0.5510 (mp0) REVERT: b 20 ARG cc_start: 0.7918 (OUTLIER) cc_final: 0.7625 (ttp-170) REVERT: b 26 MET cc_start: 0.7229 (mtt) cc_final: 0.6822 (mtt) REVERT: b 30 ILE cc_start: 0.8563 (OUTLIER) cc_final: 0.8250 (mm) REVERT: b 44 LYS cc_start: 0.9223 (OUTLIER) cc_final: 0.9019 (mmtm) REVERT: b 88 GLN cc_start: 0.8565 (mm-40) cc_final: 0.8236 (mp10) REVERT: b 90 PHE cc_start: 0.7458 (p90) cc_final: 0.6598 (p90) REVERT: b 99 MET cc_start: 0.9006 (ptp) cc_final: 0.8682 (ptp) REVERT: b 141 GLU cc_start: 0.9525 (mt-10) cc_final: 0.9288 (mt-10) REVERT: b 166 ASP cc_start: 0.9331 (t0) cc_final: 0.8990 (t70) REVERT: c 18 ASN cc_start: 0.8309 (m110) cc_final: 0.7921 (m110) REVERT: c 87 ARG cc_start: 0.8950 (OUTLIER) cc_final: 0.8475 (tpp80) REVERT: c 111 ASP cc_start: 0.8995 (t0) cc_final: 0.8219 (t0) REVERT: c 114 LEU cc_start: 0.9714 (mt) cc_final: 0.9361 (mm) REVERT: c 128 MET cc_start: 0.8170 (ttp) cc_final: 0.7853 (ttp) REVERT: c 129 PHE cc_start: 0.9296 (p90) cc_final: 0.9006 (p90) REVERT: c 160 GLU cc_start: 0.8995 (mm-30) cc_final: 0.8608 (mm-30) REVERT: d 53 GLN cc_start: 0.9549 (mt0) cc_final: 0.9015 (mt0) REVERT: d 54 LEU cc_start: 0.9666 (OUTLIER) cc_final: 0.9455 (tt) REVERT: d 139 ASN cc_start: 0.9309 (t0) cc_final: 0.9090 (p0) REVERT: d 198 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.8646 (tp) REVERT: d 202 LEU cc_start: 0.9434 (tp) cc_final: 0.8969 (tp) REVERT: e 9 GLU cc_start: 0.7567 (mm-30) cc_final: 0.7197 (tp30) REVERT: e 13 LYS cc_start: 0.8868 (OUTLIER) cc_final: 0.8342 (ptmm) REVERT: e 44 ARG cc_start: 0.9371 (mtp-110) cc_final: 0.8423 (ttp80) REVERT: e 51 LYS cc_start: 0.9035 (ttpt) cc_final: 0.8776 (ttpt) REVERT: e 60 GLN cc_start: 0.9694 (mm-40) cc_final: 0.9482 (mm-40) REVERT: e 64 GLU cc_start: 0.8893 (OUTLIER) cc_final: 0.8267 (tm-30) REVERT: e 69 ASN cc_start: 0.9290 (t0) cc_final: 0.8896 (t0) REVERT: e 96 GLN cc_start: 0.9042 (tm-30) cc_final: 0.8819 (tm-30) REVERT: e 137 ARG cc_start: 0.9324 (tpp80) cc_final: 0.8511 (ttp80) REVERT: e 146 MET cc_start: 0.8760 (ttm) cc_final: 0.7857 (tmm) REVERT: e 155 LYS cc_start: 0.9374 (ptpp) cc_final: 0.9078 (mptt) REVERT: e 156 ARG cc_start: 0.7689 (OUTLIER) cc_final: 0.6532 (ttp80) REVERT: f 42 TRP cc_start: 0.5889 (OUTLIER) cc_final: 0.5368 (t-100) REVERT: f 56 LYS cc_start: 0.9080 (mttt) cc_final: 0.8560 (tptp) REVERT: f 59 TYR cc_start: 0.9189 (m-80) cc_final: 0.8746 (m-80) REVERT: f 62 MET cc_start: 0.8680 (mmm) cc_final: 0.8405 (mmm) REVERT: f 79 ARG cc_start: 0.8814 (ttp80) cc_final: 0.8487 (ttp80) REVERT: f 80 PHE cc_start: 0.9265 (m-80) cc_final: 0.8747 (m-80) REVERT: f 93 LYS cc_start: 0.8418 (tppt) cc_final: 0.7998 (tppt) REVERT: g 10 LYS cc_start: 0.8703 (tptt) cc_final: 0.8496 (tptp) REVERT: g 30 MET cc_start: 0.9053 (ttt) cc_final: 0.8808 (ttt) REVERT: g 122 GLU cc_start: 0.9177 (mm-30) cc_final: 0.8647 (mm-30) REVERT: g 143 MET cc_start: 0.9353 (mmm) cc_final: 0.8682 (tmm) REVERT: h 41 GLU cc_start: 0.9527 (tm-30) cc_final: 0.9265 (tm-30) REVERT: h 90 GLU cc_start: 0.9017 (tt0) cc_final: 0.8758 (tt0) REVERT: h 106 SER cc_start: 0.9708 (m) cc_final: 0.9414 (t) REVERT: h 116 ARG cc_start: 0.9316 (OUTLIER) cc_final: 0.8833 (mtm110) REVERT: i 49 GLN cc_start: 0.9448 (tt0) cc_final: 0.8873 (tm-30) REVERT: i 52 GLU cc_start: 0.9270 (mm-30) cc_final: 0.8991 (mp0) REVERT: i 128 LYS cc_start: 0.9428 (ttmm) cc_final: 0.8710 (ttpp) REVERT: j 42 LEU cc_start: 0.8934 (mt) cc_final: 0.8467 (mp) REVERT: j 69 THR cc_start: 0.7529 (OUTLIER) cc_final: 0.7112 (p) REVERT: k 26 PHE cc_start: 0.8796 (m-80) cc_final: 0.8508 (m-10) REVERT: k 37 GLN cc_start: 0.9491 (mp10) cc_final: 0.8885 (tm-30) REVERT: k 60 PHE cc_start: 0.9326 (t80) cc_final: 0.8898 (t80) REVERT: k 63 GLN cc_start: 0.9620 (tt0) cc_final: 0.9361 (tm-30) REVERT: k 78 ILE cc_start: 0.9407 (pt) cc_final: 0.8955 (mm) REVERT: k 93 GLU cc_start: 0.8839 (tm-30) cc_final: 0.8512 (tm-30) REVERT: l 17 LYS cc_start: 0.9097 (pttt) cc_final: 0.8803 (ptpt) REVERT: l 19 ASN cc_start: 0.9418 (t0) cc_final: 0.8713 (t0) REVERT: l 50 LYS cc_start: 0.8645 (mttp) cc_final: 0.8410 (mttp) REVERT: l 58 ASN cc_start: 0.9206 (OUTLIER) cc_final: 0.8751 (p0) REVERT: l 61 GLU cc_start: 0.8859 (tp30) cc_final: 0.8571 (mm-30) REVERT: l 122 LYS cc_start: 0.8272 (tptp) cc_final: 0.8025 (tptp) REVERT: m 40 GLU cc_start: 0.9009 (pt0) cc_final: 0.8571 (mp0) REVERT: m 65 GLU cc_start: 0.7987 (OUTLIER) cc_final: 0.7567 (mm-30) REVERT: n 5 MET cc_start: 0.8704 (ttm) cc_final: 0.8436 (tpp) REVERT: n 76 LYS cc_start: 0.9283 (tptm) cc_final: 0.8757 (tppt) REVERT: n 77 PHE cc_start: 0.9671 (m-80) cc_final: 0.9462 (m-10) REVERT: n 83 LYS cc_start: 0.9703 (mmmt) cc_final: 0.9446 (mmmt) REVERT: n 85 ARG cc_start: 0.8985 (tpt90) cc_final: 0.8642 (tpp80) REVERT: n 86 GLU cc_start: 0.9513 (tp30) cc_final: 0.9159 (tm-30) REVERT: p 1 MET cc_start: 0.8439 (ppp) cc_final: 0.8051 (ppp) REVERT: p 12 LYS cc_start: 0.8687 (ttpt) cc_final: 0.8208 (ptmt) REVERT: p 26 ASN cc_start: 0.9297 (m110) cc_final: 0.8658 (m110) REVERT: q 5 ARG cc_start: 0.7200 (ttt180) cc_final: 0.6913 (ttt90) REVERT: q 8 GLN cc_start: 0.8029 (mm-40) cc_final: 0.7646 (mm-40) REVERT: q 16 MET cc_start: 0.8424 (tpp) cc_final: 0.7572 (tpp) REVERT: q 17 GLU cc_start: 0.8297 (tt0) cc_final: 0.8059 (tt0) REVERT: q 39 ARG cc_start: 0.9377 (tpp80) cc_final: 0.9137 (tpp80) REVERT: q 48 GLU cc_start: 0.9213 (tt0) cc_final: 0.8850 (tt0) REVERT: q 66 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8468 (pp) REVERT: q 71 SER cc_start: 0.9372 (m) cc_final: 0.8958 (t) REVERT: r 21 ASP cc_start: 0.8240 (t70) cc_final: 0.7739 (t0) REVERT: r 31 TYR cc_start: 0.9045 (m-80) cc_final: 0.8748 (m-80) REVERT: r 37 LYS cc_start: 0.9528 (mtpt) cc_final: 0.8992 (mtpp) REVERT: r 54 LEU cc_start: 0.9768 (tp) cc_final: 0.9416 (mt) REVERT: r 56 ARG cc_start: 0.8778 (mmm160) cc_final: 0.8516 (mmm160) REVERT: r 60 ARG cc_start: 0.9037 (mtp180) cc_final: 0.8650 (mmm-85) REVERT: t 12 GLN cc_start: 0.9347 (mt0) cc_final: 0.8742 (mp10) REVERT: t 28 ARG cc_start: 0.9246 (ptp-170) cc_final: 0.8918 (ptp-170) REVERT: u 9 GLU cc_start: 0.8789 (mp0) cc_final: 0.8384 (tm-30) REVERT: v 108 GLU cc_start: 0.9048 (tp30) cc_final: 0.8806 (tp30) REVERT: v 114 GLU cc_start: 0.7741 (mp0) cc_final: 0.7482 (pm20) REVERT: v 127 PHE cc_start: 0.9035 (t80) cc_final: 0.8794 (t80) REVERT: v 161 GLU cc_start: 0.7988 (mt-10) cc_final: 0.7636 (mt-10) REVERT: v 176 LYS cc_start: 0.8633 (mmmm) cc_final: 0.8352 (mmmm) REVERT: v 230 SER cc_start: 0.9030 (p) cc_final: 0.8796 (t) REVERT: v 248 HIS cc_start: 0.9314 (t70) cc_final: 0.8948 (t-90) REVERT: v 256 GLU cc_start: 0.9048 (OUTLIER) cc_final: 0.8847 (pt0) REVERT: v 259 ASP cc_start: 0.9315 (OUTLIER) cc_final: 0.8661 (p0) REVERT: v 260 GLU cc_start: 0.9239 (mm-30) cc_final: 0.8831 (mm-30) REVERT: v 263 GLN cc_start: 0.9252 (pt0) cc_final: 0.8729 (pt0) REVERT: v 283 MET cc_start: 0.9183 (tmm) cc_final: 0.8773 (mmt) REVERT: v 295 ARG cc_start: 0.9307 (mtt180) cc_final: 0.8806 (mtt90) REVERT: v 311 ASN cc_start: 0.8958 (t0) cc_final: 0.8634 (t0) REVERT: v 314 GLN cc_start: 0.8948 (tm-30) cc_final: 0.8736 (tm-30) REVERT: v 319 ASP cc_start: 0.8864 (m-30) cc_final: 0.8581 (t0) REVERT: v 342 GLU cc_start: 0.9570 (mt-10) cc_final: 0.9288 (mt-10) REVERT: w 16 PHE cc_start: 0.7557 (m-80) cc_final: 0.6282 (m-80) REVERT: w 75 MET cc_start: 0.8764 (mpp) cc_final: 0.8548 (tmm) REVERT: w 103 LEU cc_start: 0.9762 (mt) cc_final: 0.9466 (pp) REVERT: w 127 MET cc_start: 0.9349 (mmm) cc_final: 0.8753 (mtt) REVERT: w 156 ASP cc_start: 0.8493 (OUTLIER) cc_final: 0.7962 (p0) REVERT: w 402 ARG cc_start: 0.8530 (mmt90) cc_final: 0.7974 (tpp-160) REVERT: w 435 ASP cc_start: 0.9213 (OUTLIER) cc_final: 0.8900 (t70) outliers start: 472 outliers final: 362 residues processed: 2130 average time/residue: 1.1446 time to fit residues: 4187.6355 Evaluate side-chains 2225 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 403 poor density : 1822 time to evaluate : 5.877 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 13 ARG Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 52 HIS Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 113 ASP Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 12 THR Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 100 LEU Chi-restraints excluded: chain D residue 112 THR Chi-restraints excluded: chain D residue 121 THR Chi-restraints excluded: chain D residue 126 ASN Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 172 VAL Chi-restraints excluded: chain D residue 174 SER Chi-restraints excluded: chain D residue 185 ASN Chi-restraints excluded: chain D residue 187 LEU Chi-restraints excluded: chain D residue 197 THR Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 15 SER Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 51 GLU Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 152 GLU Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain F residue 30 VAL Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 87 LYS Chi-restraints excluded: chain F residue 95 MET Chi-restraints excluded: chain F residue 99 PHE Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 74 MET Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain G residue 146 ASP Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain H residue 53 GLU Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 71 LYS Chi-restraints excluded: chain I residue 105 LEU Chi-restraints excluded: chain I residue 121 ILE Chi-restraints excluded: chain J residue 44 TYR Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain J residue 130 HIS Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain K residue 3 GLN Chi-restraints excluded: chain K residue 4 GLU Chi-restraints excluded: chain K residue 22 ILE Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 58 LEU 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 77 ILE Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain K residue 88 ASN Chi-restraints excluded: chain K residue 89 ASN Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 80 SER Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 118 THR 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 L residue 142 ILE Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 41 LEU Chi-restraints excluded: chain M residue 42 THR Chi-restraints excluded: chain M residue 46 ILE Chi-restraints excluded: chain M residue 58 LYS Chi-restraints excluded: chain M residue 89 VAL Chi-restraints excluded: chain M residue 95 LEU Chi-restraints excluded: chain M residue 96 ILE Chi-restraints excluded: chain M residue 131 VAL Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 1 MET Chi-restraints excluded: chain N residue 5 LYS 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 95 THR Chi-restraints excluded: chain N residue 106 ASP Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 84 GLU Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 14 GLN Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 49 ILE Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 63 ILE Chi-restraints excluded: chain P residue 82 SER Chi-restraints excluded: chain P residue 84 SER Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 19 GLN Chi-restraints excluded: chain Q residue 21 LYS Chi-restraints excluded: chain Q residue 64 ILE Chi-restraints excluded: chain Q residue 73 ILE Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain Q residue 99 VAL Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 60 LYS Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain R residue 84 ARG Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 12 SER Chi-restraints excluded: chain S residue 27 LYS Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 72 THR Chi-restraints excluded: chain S residue 78 GLU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 5 ARG Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 42 LYS Chi-restraints excluded: chain U residue 53 GLN Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 89 ILE Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 28 LEU 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 W residue 76 ILE Chi-restraints excluded: chain W residue 77 SER Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain X residue 13 THR Chi-restraints excluded: chain X residue 22 ASN Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 63 ILE Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 49 ASP Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 23 LEU Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 10 SER 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 38 LEU Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 24 LYS Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 2 residue 3 ARG Chi-restraints excluded: chain 2 residue 10 LEU Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 4 residue 26 ILE Chi-restraints excluded: chain 5 residue 9 GLN Chi-restraints excluded: chain 5 residue 40 GLU Chi-restraints excluded: chain 5 residue 50 VAL Chi-restraints excluded: chain 5 residue 60 LEU Chi-restraints excluded: chain b residue 20 ARG Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 44 LYS Chi-restraints excluded: chain b residue 72 LYS Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 225 SER Chi-restraints excluded: chain c residue 7 ASN Chi-restraints excluded: chain c residue 32 LEU Chi-restraints excluded: chain c residue 33 ASP Chi-restraints excluded: chain c residue 43 THR Chi-restraints excluded: chain c residue 46 LEU Chi-restraints excluded: chain c residue 66 THR Chi-restraints excluded: chain c residue 81 GLU Chi-restraints excluded: chain c residue 87 ARG Chi-restraints excluded: chain c residue 88 LYS Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 113 LYS Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 177 LEU Chi-restraints excluded: chain c residue 197 VAL Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 76 LYS Chi-restraints excluded: chain d residue 92 LEU Chi-restraints excluded: chain d residue 100 VAL Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 137 SER Chi-restraints excluded: chain d residue 140 ASP Chi-restraints excluded: chain d residue 144 ILE Chi-restraints excluded: chain d residue 150 LYS Chi-restraints excluded: chain d residue 170 LEU Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 198 LEU Chi-restraints excluded: chain e residue 13 LYS Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 64 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 e residue 156 ARG Chi-restraints excluded: chain f residue 13 ASP Chi-restraints excluded: chain f residue 21 MET Chi-restraints excluded: chain f residue 35 LYS Chi-restraints excluded: chain f residue 42 TRP Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 28 ILE Chi-restraints excluded: chain g residue 49 LEU Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 65 LEU Chi-restraints excluded: chain g residue 68 VAL Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 123 LEU Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain g residue 138 GLU Chi-restraints excluded: chain h residue 100 ILE Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 116 ARG Chi-restraints excluded: chain h residue 125 ILE Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain j residue 47 GLU Chi-restraints excluded: chain j residue 52 LEU Chi-restraints excluded: chain j residue 57 VAL 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 78 GLU Chi-restraints excluded: chain j residue 82 LYS Chi-restraints excluded: chain j residue 98 VAL Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 17 ASP Chi-restraints excluded: chain k residue 23 HIS Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 71 ASP Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 15 VAL Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 58 ASN Chi-restraints excluded: chain l residue 96 THR Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 102 ASP Chi-restraints excluded: chain l residue 103 CYS Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 22 TYR Chi-restraints excluded: chain m residue 65 GLU 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 54 ASP Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 26 VAL Chi-restraints excluded: chain o residue 67 ASP Chi-restraints excluded: chain o residue 69 LEU Chi-restraints excluded: chain o residue 86 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 24 SER Chi-restraints excluded: chain p residue 35 ARG Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 42 ILE Chi-restraints excluded: chain p residue 67 ILE Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 60 ILE Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain r residue 23 LYS Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 28 LEU Chi-restraints excluded: chain r residue 30 ASN Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 14 LEU Chi-restraints excluded: chain s residue 20 LYS Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 30 LEU Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 63 ASP Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 20 ASN Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 65 LEU Chi-restraints excluded: chain u residue 12 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain u residue 37 TYR Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 155 GLU Chi-restraints excluded: chain v residue 171 VAL Chi-restraints excluded: chain v residue 179 SER Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 203 VAL Chi-restraints excluded: chain v residue 211 ASP Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 244 ILE Chi-restraints excluded: chain v residue 256 GLU 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 309 THR Chi-restraints excluded: chain v residue 318 THR Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 6 TYR Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain w residue 145 ASP Chi-restraints excluded: chain w residue 156 ASP Chi-restraints excluded: chain w residue 162 LEU Chi-restraints excluded: chain w residue 200 THR Chi-restraints excluded: chain w residue 222 ASP Chi-restraints excluded: chain w residue 254 VAL Chi-restraints excluded: chain w residue 287 ARG Chi-restraints excluded: chain w residue 338 LYS Chi-restraints excluded: chain w residue 349 MET Chi-restraints excluded: chain w residue 435 ASP Chi-restraints excluded: chain w residue 436 LEU Chi-restraints excluded: chain w residue 454 LYS Chi-restraints excluded: chain w residue 459 VAL Chi-restraints excluded: chain w residue 463 TYR Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Chi-restraints excluded: chain w residue 510 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1111 random chunks: chunk 974 optimal weight: 6.9990 chunk 1025 optimal weight: 7.9990 chunk 935 optimal weight: 20.0000 chunk 997 optimal weight: 20.0000 chunk 600 optimal weight: 10.0000 chunk 434 optimal weight: 6.9990 chunk 783 optimal weight: 20.0000 chunk 306 optimal weight: 8.9990 chunk 901 optimal weight: 20.0000 chunk 943 optimal weight: 10.0000 chunk 994 optimal weight: 20.0000 overall best weight: 8.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 35 HIS ** M 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 6 GLN ** R 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 75 GLN ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 44 GLN ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 13 ASN ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 52 ASN ** f 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 30 ASN r 73 HIS ** t 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 235 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** ** w 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 525 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8705 moved from start: 0.7638 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 164530 Z= 0.297 Angle : 0.713 16.749 245168 Z= 0.363 Chirality : 0.039 0.330 31209 Planarity : 0.005 0.078 13879 Dihedral : 24.045 179.906 79850 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 30.11 Ramachandran Plot: Outliers : 0.29 % Allowed : 10.49 % Favored : 89.22 % Rotamer: Outliers : 7.49 % Allowed : 32.77 % Favored : 59.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.26 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.99 (0.10), residues: 6633 helix: -0.19 (0.11), residues: 2158 sheet: -1.29 (0.15), residues: 1124 loop : -2.12 (0.10), residues: 3351 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP Q 60 HIS 0.009 0.002 HIS k 117 PHE 0.046 0.003 PHE u 36 TYR 0.044 0.003 TYR z 7 ARG 0.016 0.001 ARG 1 43 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2281 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 405 poor density : 1876 time to evaluate : 5.993 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: C 4 LYS cc_start: 0.9526 (tppp) cc_final: 0.9137 (tppp) REVERT: C 13 ARG cc_start: 0.9242 (OUTLIER) cc_final: 0.8918 (ttm110) REVERT: C 59 GLN cc_start: 0.8397 (mt0) cc_final: 0.8090 (mt0) REVERT: C 65 ASP cc_start: 0.9118 (t70) cc_final: 0.8804 (t0) REVERT: C 69 ASN cc_start: 0.9438 (OUTLIER) cc_final: 0.9067 (p0) REVERT: C 78 GLU cc_start: 0.8961 (tm-30) cc_final: 0.8469 (tm-30) REVERT: C 81 GLU cc_start: 0.7896 (mm-30) cc_final: 0.7610 (mm-30) REVERT: C 99 GLU cc_start: 0.8826 (mt-10) cc_final: 0.8496 (mt-10) REVERT: C 116 GLN cc_start: 0.9183 (tp-100) cc_final: 0.8834 (tp-100) REVERT: C 131 MET cc_start: 0.7642 (mpp) cc_final: 0.7276 (mpp) REVERT: C 144 GLU cc_start: 0.8934 (mt-10) cc_final: 0.8055 (mt-10) REVERT: C 145 MET cc_start: 0.8791 (mmm) cc_final: 0.8458 (mmm) REVERT: C 152 GLN cc_start: 0.8341 (mm-40) cc_final: 0.7999 (mm110) REVERT: C 159 THR cc_start: 0.9144 (OUTLIER) cc_final: 0.8505 (p) REVERT: C 179 GLU cc_start: 0.8718 (mm-30) cc_final: 0.8287 (mm-30) REVERT: C 224 MET cc_start: 0.8441 (mtp) cc_final: 0.8130 (mmm) REVERT: C 237 ARG cc_start: 0.8598 (OUTLIER) cc_final: 0.7677 (mtt-85) REVERT: C 239 PHE cc_start: 0.8801 (t80) cc_final: 0.8226 (t80) REVERT: C 247 TRP cc_start: 0.9537 (m-90) cc_final: 0.9307 (m-90) REVERT: C 268 ARG cc_start: 0.8654 (tmm-80) cc_final: 0.8073 (tmm-80) REVERT: D 1 MET cc_start: 0.8738 (tmm) cc_final: 0.8223 (tmm) REVERT: D 4 LEU cc_start: 0.8619 (mm) cc_final: 0.8262 (mm) REVERT: D 28 GLU cc_start: 0.8998 (tm-30) cc_final: 0.8702 (tm-30) REVERT: D 36 GLN cc_start: 0.8671 (tm-30) cc_final: 0.8147 (tm-30) REVERT: D 64 GLU cc_start: 0.9565 (mt-10) cc_final: 0.9169 (mm-30) REVERT: D 84 LEU cc_start: 0.9393 (OUTLIER) cc_final: 0.9090 (mp) REVERT: D 118 PHE cc_start: 0.9132 (t80) cc_final: 0.8506 (t80) REVERT: D 130 GLN cc_start: 0.8505 (mm110) cc_final: 0.8220 (mm-40) REVERT: D 165 MET cc_start: 0.9355 (ttm) cc_final: 0.8873 (ttt) REVERT: D 172 VAL cc_start: 0.9215 (OUTLIER) cc_final: 0.8972 (p) REVERT: E 1 MET cc_start: 0.8570 (pmm) cc_final: 0.7981 (ppp) REVERT: E 14 VAL cc_start: 0.9553 (OUTLIER) cc_final: 0.9147 (m) REVERT: E 19 PHE cc_start: 0.9335 (m-80) cc_final: 0.8895 (m-80) REVERT: E 52 VAL cc_start: 0.9745 (t) cc_final: 0.9374 (p) REVERT: E 60 TRP cc_start: 0.9551 (p90) cc_final: 0.9154 (p90) REVERT: E 74 LYS cc_start: 0.9426 (mtmt) cc_final: 0.8885 (mtpp) REVERT: E 88 ARG cc_start: 0.9472 (mmm-85) cc_final: 0.9067 (mmp80) REVERT: E 90 GLN cc_start: 0.9593 (pm20) cc_final: 0.9235 (pm20) REVERT: E 94 GLN cc_start: 0.9409 (pt0) cc_final: 0.8929 (pt0) REVERT: E 115 GLN cc_start: 0.9488 (mm-40) cc_final: 0.9123 (mm110) REVERT: E 141 MET cc_start: 0.8925 (mtp) cc_final: 0.8647 (mpp) REVERT: E 147 LEU cc_start: 0.9259 (tt) cc_final: 0.9050 (tt) REVERT: E 152 GLU cc_start: 0.9450 (OUTLIER) cc_final: 0.8599 (tm-30) REVERT: E 164 LEU cc_start: 0.9318 (OUTLIER) cc_final: 0.9024 (tt) REVERT: E 188 MET cc_start: 0.9494 (mtp) cc_final: 0.9250 (mtp) REVERT: F 16 MET cc_start: 0.9478 (mmp) cc_final: 0.8628 (mmm) REVERT: F 95 MET cc_start: 0.8844 (OUTLIER) cc_final: 0.8487 (mtp) REVERT: F 153 ILE cc_start: 0.9708 (mm) cc_final: 0.9483 (tp) REVERT: F 154 THR cc_start: 0.9155 (m) cc_final: 0.8887 (p) REVERT: F 174 PHE cc_start: 0.8590 (m-10) cc_final: 0.8366 (m-10) REVERT: G 93 TYR cc_start: 0.9159 (m-10) cc_final: 0.7777 (m-80) REVERT: G 106 LEU cc_start: 0.9109 (OUTLIER) cc_final: 0.7785 (mm) REVERT: G 123 GLU cc_start: 0.9366 (tp30) cc_final: 0.8858 (tm-30) REVERT: G 148 ARG cc_start: 0.8637 (ttp80) cc_final: 0.8433 (ttp80) REVERT: G 154 GLU cc_start: 0.9201 (tt0) cc_final: 0.8996 (tt0) REVERT: G 166 GLU cc_start: 0.9016 (tt0) cc_final: 0.8012 (tp30) REVERT: H 17 ASP cc_start: 0.8415 (m-30) cc_final: 0.7912 (m-30) REVERT: H 25 TYR cc_start: 0.9601 (t80) cc_final: 0.9316 (t80) REVERT: H 135 HIS cc_start: 0.7791 (t-90) cc_final: 0.7462 (t-90) REVERT: I 16 MET cc_start: 0.6247 (tpt) cc_final: 0.5260 (ttt) REVERT: I 33 ASN cc_start: 0.7754 (t0) cc_final: 0.7333 (p0) REVERT: I 36 GLU cc_start: 0.7022 (mm-30) cc_final: 0.6803 (mm-30) REVERT: I 64 ARG cc_start: 0.7696 (mmp80) cc_final: 0.7408 (mmp80) REVERT: I 71 LYS cc_start: 0.5608 (OUTLIER) cc_final: 0.5317 (ttpp) REVERT: I 105 LEU cc_start: 0.8119 (OUTLIER) cc_final: 0.7858 (mm) REVERT: I 116 MET cc_start: 0.5250 (ttm) cc_final: 0.4993 (ttm) REVERT: I 124 MET cc_start: 0.8218 (mtm) cc_final: 0.7613 (ptm) REVERT: J 74 TYR cc_start: 0.9445 (m-80) cc_final: 0.8986 (m-10) REVERT: J 75 TYR cc_start: 0.9341 (m-80) cc_final: 0.8857 (m-10) REVERT: J 91 GLU cc_start: 0.9103 (mt-10) cc_final: 0.8674 (mt-10) REVERT: J 92 MET cc_start: 0.9358 (tpp) cc_final: 0.8958 (tpt) REVERT: J 108 MET cc_start: 0.8964 (tpp) cc_final: 0.8361 (tpp) REVERT: K 1 MET cc_start: 0.9191 (mmm) cc_final: 0.8907 (mmm) REVERT: K 7 MET cc_start: 0.8524 (mmm) cc_final: 0.8049 (mmm) REVERT: K 18 ARG cc_start: 0.9046 (mtm110) cc_final: 0.8403 (mtm110) REVERT: K 23 LYS cc_start: 0.8966 (ttmm) cc_final: 0.8547 (ttmm) REVERT: K 25 LEU cc_start: 0.9008 (mt) cc_final: 0.8703 (mm) REVERT: K 29 HIS cc_start: 0.8818 (OUTLIER) cc_final: 0.8499 (m-70) REVERT: K 44 LYS cc_start: 0.9543 (mmtm) cc_final: 0.9230 (mmtt) REVERT: K 64 ARG cc_start: 0.8889 (mtm-85) cc_final: 0.8257 (mtm-85) REVERT: K 98 ARG cc_start: 0.7876 (ptp90) cc_final: 0.7051 (ptm-80) REVERT: L 17 LYS cc_start: 0.9278 (mtpt) cc_final: 0.8728 (ptmt) REVERT: L 19 LEU cc_start: 0.9195 (tp) cc_final: 0.8962 (tp) REVERT: L 38 GLN cc_start: 0.9573 (tp-100) cc_final: 0.9097 (tp40) REVERT: L 41 ARG cc_start: 0.9589 (mmm-85) cc_final: 0.9324 (mmm-85) REVERT: L 55 MET cc_start: 0.9368 (tpt) cc_final: 0.8833 (tpp) REVERT: L 58 TYR cc_start: 0.8489 (p90) cc_final: 0.8068 (p90) REVERT: M 17 ASN cc_start: 0.7602 (t0) cc_final: 0.7051 (t0) REVERT: M 33 LEU cc_start: 0.9050 (tp) cc_final: 0.8827 (tp) REVERT: M 47 GLU cc_start: 0.9437 (tm-30) cc_final: 0.9230 (tm-30) REVERT: M 75 GLU cc_start: 0.9301 (tp30) cc_final: 0.8810 (tp30) REVERT: M 76 LYS cc_start: 0.9496 (mmmm) cc_final: 0.9260 (mptt) REVERT: M 90 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8446 (mt-10) REVERT: M 92 TRP cc_start: 0.9358 (m100) cc_final: 0.8891 (m100) REVERT: M 97 GLN cc_start: 0.7608 (mm-40) cc_final: 0.6714 (mm-40) REVERT: N 5 LYS cc_start: 0.9486 (OUTLIER) cc_final: 0.8985 (ttmm) REVERT: N 18 GLN cc_start: 0.9454 (tt0) cc_final: 0.8844 (tp40) REVERT: N 32 GLU cc_start: 0.9188 (mt-10) cc_final: 0.8136 (tm-30) REVERT: N 43 GLU cc_start: 0.9083 (tp30) cc_final: 0.8200 (tp30) REVERT: N 72 ASP cc_start: 0.9085 (t70) cc_final: 0.8615 (t70) REVERT: N 75 ILE cc_start: 0.9802 (mm) cc_final: 0.9575 (mm) REVERT: N 78 LYS cc_start: 0.9310 (ttpt) cc_final: 0.9024 (ttpt) REVERT: N 110 MET cc_start: 0.8817 (mmm) cc_final: 0.8382 (mmm) REVERT: O 12 THR cc_start: 0.9796 (m) cc_final: 0.9589 (p) REVERT: O 36 TYR cc_start: 0.8462 (m-80) cc_final: 0.8121 (m-80) REVERT: O 76 LYS cc_start: 0.9781 (tttt) cc_final: 0.9448 (ptpp) REVERT: O 85 LYS cc_start: 0.9608 (mmtm) cc_final: 0.9377 (mmtm) REVERT: O 88 LYS cc_start: 0.9596 (ttmm) cc_final: 0.9141 (mmtm) REVERT: O 103 VAL cc_start: 0.9377 (OUTLIER) cc_final: 0.9101 (p) REVERT: O 115 LEU cc_start: 0.9645 (tp) cc_final: 0.9389 (tp) REVERT: O 116 GLN cc_start: 0.9623 (mm-40) cc_final: 0.9369 (tp-100) REVERT: P 12 MET cc_start: 0.9187 (ptp) cc_final: 0.8566 (ptp) REVERT: P 55 HIS cc_start: 0.9057 (m-70) cc_final: 0.8256 (m170) REVERT: P 70 GLU cc_start: 0.8802 (tt0) cc_final: 0.8364 (tt0) REVERT: Q 2 ARG cc_start: 0.9096 (ttt-90) cc_final: 0.8150 (ttt180) REVERT: Q 18 LYS cc_start: 0.9553 (mptt) cc_final: 0.9086 (mmtm) REVERT: Q 21 LYS cc_start: 0.9352 (OUTLIER) cc_final: 0.9106 (tptm) REVERT: Q 28 SER cc_start: 0.8953 (p) cc_final: 0.8577 (p) REVERT: Q 58 GLN cc_start: 0.8741 (tm-30) cc_final: 0.8322 (tm-30) REVERT: Q 100 PHE cc_start: 0.8828 (m-80) cc_final: 0.8462 (m-80) REVERT: R 1 MET cc_start: 0.8428 (tmm) cc_final: 0.8193 (tmm) REVERT: R 10 LYS cc_start: 0.7853 (OUTLIER) cc_final: 0.7199 (ptpp) REVERT: R 39 LEU cc_start: 0.9753 (tp) cc_final: 0.9480 (tp) REVERT: R 73 LYS cc_start: 0.9061 (mtpp) cc_final: 0.8578 (mmmt) REVERT: R 74 ILE cc_start: 0.9332 (mt) cc_final: 0.8764 (mt) REVERT: R 83 TYR cc_start: 0.9211 (t80) cc_final: 0.8459 (t80) REVERT: S 18 ARG cc_start: 0.8869 (ttm170) cc_final: 0.8601 (ttm170) REVERT: S 27 LYS cc_start: 0.8970 (OUTLIER) cc_final: 0.8675 (mmmm) REVERT: S 67 ASP cc_start: 0.9072 (m-30) cc_final: 0.8555 (p0) REVERT: S 77 ASP cc_start: 0.9218 (m-30) cc_final: 0.8686 (m-30) REVERT: S 84 ARG cc_start: 0.9197 (mmt-90) cc_final: 0.8926 (mmt90) REVERT: T 1 MET cc_start: 0.5772 (ptm) cc_final: 0.3922 (mtp) REVERT: T 25 GLU cc_start: 0.8970 (pt0) cc_final: 0.8662 (pp20) REVERT: T 37 ASP cc_start: 0.8848 (p0) cc_final: 0.8486 (p0) REVERT: T 54 GLU cc_start: 0.8708 (pt0) cc_final: 0.8125 (pm20) REVERT: T 76 ARG cc_start: 0.9339 (mtp85) cc_final: 0.8884 (mtp85) REVERT: V 50 MET cc_start: 0.9114 (tpp) cc_final: 0.8743 (tpp) REVERT: V 75 GLN cc_start: 0.9021 (OUTLIER) cc_final: 0.8788 (pm20) REVERT: V 78 GLN cc_start: 0.8576 (mt0) cc_final: 0.8307 (mt0) REVERT: W 10 ARG cc_start: 0.8538 (ptt-90) cc_final: 0.8180 (ptp90) REVERT: W 13 GLU cc_start: 0.9049 (tt0) cc_final: 0.8731 (tt0) REVERT: W 64 LYS cc_start: 0.8146 (mptt) cc_final: 0.7843 (mptt) REVERT: W 68 LYS cc_start: 0.8246 (tptt) cc_final: 0.8030 (tptt) REVERT: X 16 ASN cc_start: 0.8791 (m110) cc_final: 0.8419 (m-40) REVERT: X 24 THR cc_start: 0.9434 (m) cc_final: 0.9174 (p) REVERT: X 25 LYS cc_start: 0.9103 (mmmm) cc_final: 0.8631 (mmmm) REVERT: Y 31 GLN cc_start: 0.9090 (tp40) cc_final: 0.8475 (tp40) REVERT: Y 45 GLN cc_start: 0.9266 (pt0) cc_final: 0.8953 (pt0) REVERT: Z 18 LYS cc_start: 0.9128 (mmmt) cc_final: 0.8700 (tptt) REVERT: Z 46 MET cc_start: 0.9125 (mmm) cc_final: 0.8581 (mmm) REVERT: 0 11 LYS cc_start: 0.9539 (mmmm) cc_final: 0.9142 (mptt) REVERT: 0 12 ARG cc_start: 0.9392 (ttm110) cc_final: 0.9099 (ttp80) REVERT: 1 32 LYS cc_start: 0.9205 (ptmt) cc_final: 0.8926 (ttmm) REVERT: 1 46 VAL cc_start: 0.8655 (t) cc_final: 0.8395 (p) REVERT: 1 50 GLU cc_start: 0.8582 (tt0) cc_final: 0.8264 (tt0) REVERT: 2 6 GLN cc_start: 0.8944 (mm-40) cc_final: 0.8073 (mm110) REVERT: 2 8 SER cc_start: 0.9375 (t) cc_final: 0.9096 (p) REVERT: 2 11 LYS cc_start: 0.9121 (tttt) cc_final: 0.8821 (tttt) REVERT: 2 13 ASN cc_start: 0.9329 (m-40) cc_final: 0.8420 (t0) REVERT: 3 21 PHE cc_start: 0.9635 (m-80) cc_final: 0.9410 (m-80) REVERT: 4 2 LYS cc_start: 0.8928 (mmmm) cc_final: 0.8315 (mmtt) REVERT: 4 9 LYS cc_start: 0.9135 (tmtt) cc_final: 0.8550 (tptp) REVERT: 4 18 LYS cc_start: 0.8892 (tttt) cc_final: 0.8568 (tppt) REVERT: 4 30 GLU cc_start: 0.8956 (tp30) cc_final: 0.8654 (tm-30) REVERT: 5 38 MET cc_start: 0.7601 (mmm) cc_final: 0.7385 (ptt) REVERT: 5 40 GLU cc_start: 0.5816 (OUTLIER) cc_final: 0.5397 (mt-10) REVERT: b 20 ARG cc_start: 0.7830 (OUTLIER) cc_final: 0.7561 (ttp-170) REVERT: b 26 MET cc_start: 0.7325 (mtt) cc_final: 0.6855 (mtt) REVERT: b 30 ILE cc_start: 0.8503 (OUTLIER) cc_final: 0.8210 (mm) REVERT: b 88 GLN cc_start: 0.8543 (mm-40) cc_final: 0.8062 (mp10) REVERT: b 90 PHE cc_start: 0.7595 (p90) cc_final: 0.6616 (p90) REVERT: b 99 MET cc_start: 0.9001 (ptp) cc_final: 0.8710 (ptp) REVERT: b 141 GLU cc_start: 0.9523 (mt-10) cc_final: 0.9285 (mt-10) REVERT: b 166 ASP cc_start: 0.9326 (t0) cc_final: 0.8990 (t70) REVERT: c 18 ASN cc_start: 0.8403 (m110) cc_final: 0.8058 (m-40) REVERT: c 46 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8580 (tt) REVERT: c 111 ASP cc_start: 0.9005 (t0) cc_final: 0.8238 (t0) REVERT: c 114 LEU cc_start: 0.9720 (mt) cc_final: 0.9356 (mm) REVERT: c 128 MET cc_start: 0.8151 (ttp) cc_final: 0.7826 (ttp) REVERT: c 129 PHE cc_start: 0.9266 (p90) cc_final: 0.8887 (p90) REVERT: c 160 GLU cc_start: 0.8989 (mm-30) cc_final: 0.8603 (mm-30) REVERT: d 53 GLN cc_start: 0.9544 (mt0) cc_final: 0.9160 (mt0) REVERT: d 54 LEU cc_start: 0.9671 (OUTLIER) cc_final: 0.9450 (tt) REVERT: d 139 ASN cc_start: 0.9343 (t0) cc_final: 0.9108 (p0) REVERT: d 198 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8687 (tp) REVERT: d 202 LEU cc_start: 0.9393 (tp) cc_final: 0.8941 (tp) REVERT: e 9 GLU cc_start: 0.7430 (mm-30) cc_final: 0.7079 (tp30) REVERT: e 13 LYS cc_start: 0.8818 (OUTLIER) cc_final: 0.8302 (ptmm) REVERT: e 33 THR cc_start: 0.9313 (p) cc_final: 0.8908 (t) REVERT: e 64 GLU cc_start: 0.8900 (OUTLIER) cc_final: 0.8230 (tm-30) REVERT: e 69 ASN cc_start: 0.9288 (t0) cc_final: 0.8832 (t0) REVERT: e 96 GLN cc_start: 0.9031 (tm-30) cc_final: 0.8811 (tm-30) REVERT: e 137 ARG cc_start: 0.9329 (tpp80) cc_final: 0.8546 (ttp80) REVERT: e 146 MET cc_start: 0.8694 (ttm) cc_final: 0.7764 (tmm) REVERT: e 156 ARG cc_start: 0.7660 (OUTLIER) cc_final: 0.6676 (ttp80) REVERT: f 42 TRP cc_start: 0.5921 (OUTLIER) cc_final: 0.5329 (t-100) REVERT: f 56 LYS cc_start: 0.9051 (mttt) cc_final: 0.8473 (tptp) REVERT: f 59 TYR cc_start: 0.9161 (m-80) cc_final: 0.8694 (m-80) REVERT: f 62 MET cc_start: 0.8737 (mmm) cc_final: 0.8464 (mmm) REVERT: f 79 ARG cc_start: 0.8895 (ttp80) cc_final: 0.8237 (mtm110) REVERT: f 80 PHE cc_start: 0.9277 (m-80) cc_final: 0.8438 (m-80) REVERT: f 93 LYS cc_start: 0.8455 (tppt) cc_final: 0.8030 (tppt) REVERT: g 30 MET cc_start: 0.9018 (ttt) cc_final: 0.8812 (ttt) REVERT: g 122 GLU cc_start: 0.9154 (mm-30) cc_final: 0.8765 (mm-30) REVERT: h 41 GLU cc_start: 0.9538 (tm-30) cc_final: 0.9271 (tm-30) REVERT: h 90 GLU cc_start: 0.9022 (tt0) cc_final: 0.8752 (tt0) REVERT: h 106 SER cc_start: 0.9743 (m) cc_final: 0.9480 (t) REVERT: i 19 PHE cc_start: 0.7966 (m-10) cc_final: 0.7698 (m-10) REVERT: i 49 GLN cc_start: 0.9417 (tt0) cc_final: 0.8956 (tm-30) REVERT: i 67 LYS cc_start: 0.9164 (tppt) cc_final: 0.8912 (ptmt) REVERT: j 42 LEU cc_start: 0.8982 (mt) cc_final: 0.8546 (mt) REVERT: k 37 GLN cc_start: 0.9485 (mp10) cc_final: 0.9268 (mp10) REVERT: k 55 ARG cc_start: 0.8921 (mtm-85) cc_final: 0.8534 (ttp-110) REVERT: k 60 PHE cc_start: 0.9343 (t80) cc_final: 0.8894 (t80) REVERT: k 63 GLN cc_start: 0.9626 (tt0) cc_final: 0.9378 (tm-30) REVERT: k 93 GLU cc_start: 0.8814 (tm-30) cc_final: 0.8505 (tm-30) REVERT: l 17 LYS cc_start: 0.9084 (pttt) cc_final: 0.8776 (ptpt) REVERT: l 19 ASN cc_start: 0.9393 (t0) cc_final: 0.8706 (t0) REVERT: l 58 ASN cc_start: 0.9180 (OUTLIER) cc_final: 0.8710 (p0) REVERT: l 61 GLU cc_start: 0.8864 (tp30) cc_final: 0.8576 (mm-30) REVERT: l 71 HIS cc_start: 0.9093 (p90) cc_final: 0.8843 (p90) REVERT: l 73 LEU cc_start: 0.9012 (mp) cc_final: 0.8173 (tt) REVERT: l 111 GLN cc_start: 0.9184 (mt0) cc_final: 0.8980 (pt0) REVERT: m 40 GLU cc_start: 0.9024 (pt0) cc_final: 0.8587 (mp0) REVERT: m 65 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7505 (mm-30) REVERT: n 2 LYS cc_start: 0.9314 (tppp) cc_final: 0.8565 (tppt) REVERT: n 5 MET cc_start: 0.8673 (ttm) cc_final: 0.8277 (tpp) REVERT: n 76 LYS cc_start: 0.9238 (tptm) cc_final: 0.8730 (tppt) REVERT: n 85 ARG cc_start: 0.8958 (tpt90) cc_final: 0.8699 (tpt90) REVERT: n 86 GLU cc_start: 0.9533 (tp30) cc_final: 0.9152 (tm-30) REVERT: p 1 MET cc_start: 0.8489 (ppp) cc_final: 0.8130 (ppp) REVERT: p 12 LYS cc_start: 0.8644 (ttpt) cc_final: 0.8160 (ptmt) REVERT: p 16 PHE cc_start: 0.9329 (t80) cc_final: 0.8884 (t80) REVERT: p 26 ASN cc_start: 0.9340 (m110) cc_final: 0.8738 (m110) REVERT: q 16 MET cc_start: 0.8309 (tpp) cc_final: 0.7657 (tpp) REVERT: q 39 ARG cc_start: 0.9361 (tpp80) cc_final: 0.9119 (tpp80) REVERT: q 42 LYS cc_start: 0.9259 (mtmt) cc_final: 0.8379 (ptmt) REVERT: q 66 LEU cc_start: 0.8930 (OUTLIER) cc_final: 0.8615 (pp) REVERT: q 71 SER cc_start: 0.9417 (m) cc_final: 0.9102 (t) REVERT: r 21 ASP cc_start: 0.7979 (t70) cc_final: 0.7631 (t0) REVERT: r 37 LYS cc_start: 0.9439 (mtpt) cc_final: 0.9053 (mtpp) REVERT: r 54 LEU cc_start: 0.9737 (tp) cc_final: 0.9420 (mt) REVERT: r 60 ARG cc_start: 0.9029 (mtp180) cc_final: 0.8565 (mmm-85) REVERT: t 12 GLN cc_start: 0.9352 (mt0) cc_final: 0.8710 (mp10) REVERT: t 14 GLU cc_start: 0.9105 (tp30) cc_final: 0.8854 (tp30) REVERT: t 28 ARG cc_start: 0.9264 (ptp-170) cc_final: 0.8866 (ptm160) REVERT: u 9 GLU cc_start: 0.8832 (mp0) cc_final: 0.8459 (tm-30) REVERT: v 108 GLU cc_start: 0.9065 (tp30) cc_final: 0.8840 (tp30) REVERT: v 127 PHE cc_start: 0.8985 (t80) cc_final: 0.8769 (t80) REVERT: v 155 GLU cc_start: 0.8944 (OUTLIER) cc_final: 0.8622 (tm-30) REVERT: v 161 GLU cc_start: 0.8092 (mt-10) cc_final: 0.7807 (mt-10) REVERT: v 176 LYS cc_start: 0.8695 (mmmm) cc_final: 0.8421 (mmmm) REVERT: v 230 SER cc_start: 0.9091 (p) cc_final: 0.8829 (t) REVERT: v 259 ASP cc_start: 0.9262 (OUTLIER) cc_final: 0.8608 (p0) REVERT: v 260 GLU cc_start: 0.9272 (mm-30) cc_final: 0.8782 (mm-30) REVERT: v 263 GLN cc_start: 0.9331 (pt0) cc_final: 0.8781 (pt0) REVERT: v 269 LYS cc_start: 0.7251 (tttt) cc_final: 0.6662 (tttt) REVERT: v 283 MET cc_start: 0.9205 (tmm) cc_final: 0.8836 (mmt) REVERT: v 295 ARG cc_start: 0.9308 (mtt180) cc_final: 0.8794 (mtt90) REVERT: v 311 ASN cc_start: 0.9010 (t0) cc_final: 0.8706 (t0) REVERT: v 314 GLN cc_start: 0.8987 (tm-30) cc_final: 0.8770 (tm-30) REVERT: v 338 ASP cc_start: 0.8770 (p0) cc_final: 0.8380 (p0) REVERT: v 342 GLU cc_start: 0.9581 (mt-10) cc_final: 0.9273 (mt-10) REVERT: w 16 PHE cc_start: 0.7603 (m-80) cc_final: 0.6771 (m-80) REVERT: w 103 LEU cc_start: 0.9747 (mt) cc_final: 0.9462 (pp) REVERT: w 127 MET cc_start: 0.9320 (mmm) cc_final: 0.8747 (mtt) REVERT: w 153 GLU cc_start: 0.9365 (OUTLIER) cc_final: 0.8502 (tm-30) REVERT: w 156 ASP cc_start: 0.8477 (OUTLIER) cc_final: 0.7944 (p0) REVERT: w 205 ARG cc_start: 0.8437 (mmt-90) cc_final: 0.8111 (mmm160) REVERT: w 435 ASP cc_start: 0.9066 (OUTLIER) cc_final: 0.8819 (t70) REVERT: z 7 TYR cc_start: 0.9078 (t80) cc_final: 0.8838 (t80) outliers start: 405 outliers final: 331 residues processed: 2093 average time/residue: 1.1612 time to fit residues: 4175.4363 Evaluate side-chains 2184 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 369 poor density : 1815 time to evaluate : 5.827 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 13 ARG Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 52 HIS Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 237 ARG Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 12 THR Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 100 LEU Chi-restraints excluded: chain D residue 112 THR Chi-restraints excluded: chain D residue 121 THR Chi-restraints excluded: chain D residue 126 ASN Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 172 VAL Chi-restraints excluded: chain D residue 174 SER Chi-restraints excluded: chain D residue 185 ASN Chi-restraints excluded: chain D residue 187 LEU Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 197 THR Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain E residue 12 LEU Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 15 SER Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 152 GLU Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain F residue 30 VAL Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 87 LYS Chi-restraints excluded: chain F residue 95 MET Chi-restraints excluded: chain F residue 99 PHE Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 41 GLU Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain G residue 165 ASP Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain H residue 53 GLU Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 71 LYS Chi-restraints excluded: chain I residue 105 LEU Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain J residue 130 HIS Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain K residue 28 SER Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 52 VAL 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 77 ILE Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain K residue 88 ASN Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 127 VAL Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 42 THR Chi-restraints excluded: chain M residue 45 GLN Chi-restraints excluded: chain M residue 58 LYS Chi-restraints excluded: chain M residue 89 VAL Chi-restraints excluded: chain M residue 95 LEU Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 1 MET Chi-restraints excluded: chain N residue 5 LYS Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 95 THR Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 84 GLU Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain P residue 2 ASN Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 49 ILE Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 82 SER Chi-restraints excluded: chain P residue 84 SER Chi-restraints excluded: chain P residue 103 THR Chi-restraints excluded: chain Q residue 19 GLN Chi-restraints excluded: chain Q residue 21 LYS Chi-restraints excluded: chain Q residue 30 VAL Chi-restraints excluded: chain Q residue 64 ILE Chi-restraints excluded: chain Q residue 73 ILE Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain Q residue 110 GLU Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 60 LYS Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 12 SER Chi-restraints excluded: chain S residue 27 LYS Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 5 ARG Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 42 LYS Chi-restraints excluded: chain U residue 53 GLN Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 28 LEU 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 W residue 73 ARG Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain X residue 3 VAL Chi-restraints excluded: chain X residue 13 THR Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain X residue 56 ARG Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 63 ILE Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 49 ASP Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 23 LEU Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 10 SER 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 38 LEU Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 24 LYS Chi-restraints excluded: chain 1 residue 35 LEU Chi-restraints excluded: chain 1 residue 44 GLN Chi-restraints excluded: chain 2 residue 3 ARG Chi-restraints excluded: chain 2 residue 10 LEU Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 5 residue 9 GLN Chi-restraints excluded: chain 5 residue 40 GLU Chi-restraints excluded: chain 5 residue 50 VAL Chi-restraints excluded: chain 5 residue 60 LEU Chi-restraints excluded: chain b residue 20 ARG Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 44 LYS Chi-restraints excluded: chain b residue 72 LYS Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 225 SER Chi-restraints excluded: chain c residue 32 LEU Chi-restraints excluded: chain c residue 33 ASP Chi-restraints excluded: chain c residue 46 LEU Chi-restraints excluded: chain c residue 66 THR Chi-restraints excluded: chain c residue 81 GLU Chi-restraints excluded: chain c residue 87 ARG Chi-restraints excluded: chain c residue 88 LYS Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 113 LYS Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 177 LEU Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 76 LYS Chi-restraints excluded: chain d residue 92 LEU Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 137 SER Chi-restraints excluded: chain d residue 140 ASP Chi-restraints excluded: chain d residue 144 ILE Chi-restraints excluded: chain d residue 150 LYS Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 198 LEU Chi-restraints excluded: chain e residue 13 LYS Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 64 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 e residue 156 ARG Chi-restraints excluded: chain f residue 13 ASP Chi-restraints excluded: chain f residue 21 MET Chi-restraints excluded: chain f residue 35 LYS Chi-restraints excluded: chain f residue 42 TRP Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain g residue 28 ILE Chi-restraints excluded: chain g residue 49 LEU Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 65 LEU Chi-restraints excluded: chain g residue 68 VAL Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 123 LEU Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain h residue 100 ILE Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain j residue 47 GLU Chi-restraints excluded: chain j residue 52 LEU Chi-restraints excluded: chain j residue 57 VAL 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 78 GLU Chi-restraints excluded: chain j residue 82 LYS Chi-restraints excluded: chain j residue 98 VAL Chi-restraints excluded: chain j residue 100 ILE Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 17 ASP Chi-restraints excluded: chain k residue 23 HIS Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 71 ASP Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 82 GLU Chi-restraints excluded: chain k residue 105 ARG Chi-restraints excluded: chain l residue 15 VAL Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 58 ASN Chi-restraints excluded: chain l residue 96 THR Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 102 ASP Chi-restraints excluded: chain l residue 103 CYS Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain m residue 65 GLU 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 79 LEU Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 69 LEU Chi-restraints excluded: chain o residue 86 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 24 SER Chi-restraints excluded: chain p residue 35 ARG Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 42 ILE Chi-restraints excluded: chain p residue 67 ILE Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 52 CYS Chi-restraints excluded: chain q residue 60 ILE Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 28 LEU Chi-restraints excluded: chain r residue 30 ASN Chi-restraints excluded: chain r residue 32 ILE Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 14 LEU Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 30 LEU Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 63 ASP Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 20 ASN Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 30 PHE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 65 LEU Chi-restraints excluded: chain u residue 6 ARG Chi-restraints excluded: chain u residue 12 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 155 GLU Chi-restraints excluded: chain v residue 171 VAL Chi-restraints excluded: chain v residue 179 SER Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 203 VAL Chi-restraints excluded: chain v residue 211 ASP Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 244 ILE Chi-restraints excluded: chain v residue 255 VAL Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 272 SER Chi-restraints excluded: chain v residue 309 THR Chi-restraints excluded: chain v residue 318 THR Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 6 TYR Chi-restraints excluded: chain w residue 18 ILE Chi-restraints excluded: chain w residue 71 THR Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain w residue 145 ASP Chi-restraints excluded: chain w residue 153 GLU Chi-restraints excluded: chain w residue 156 ASP Chi-restraints excluded: chain w residue 162 LEU Chi-restraints excluded: chain w residue 200 THR Chi-restraints excluded: chain w residue 222 ASP Chi-restraints excluded: chain w residue 254 VAL Chi-restraints excluded: chain w residue 287 ARG Chi-restraints excluded: chain w residue 338 LYS Chi-restraints excluded: chain w residue 435 ASP Chi-restraints excluded: chain w residue 436 LEU Chi-restraints excluded: chain w residue 454 LYS Chi-restraints excluded: chain w residue 463 TYR Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1111 random chunks: chunk 655 optimal weight: 20.0000 chunk 1055 optimal weight: 20.0000 chunk 644 optimal weight: 20.0000 chunk 500 optimal weight: 5.9990 chunk 733 optimal weight: 20.0000 chunk 1106 optimal weight: 20.0000 chunk 1018 optimal weight: 5.9990 chunk 881 optimal weight: 20.0000 chunk 91 optimal weight: 20.0000 chunk 680 optimal weight: 20.0000 chunk 540 optimal weight: 9.9990 overall best weight: 12.3994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 35 HIS ** M 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 18 HIS ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 235 GLN ** v 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8708 moved from start: 0.7653 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.486 164530 Z= 0.401 Angle : 0.762 59.199 245168 Z= 0.395 Chirality : 0.041 0.790 31209 Planarity : 0.006 0.126 13879 Dihedral : 24.040 179.923 79850 Min Nonbonded Distance : 1.865 Molprobity Statistics. All-atom Clashscore : 31.93 Ramachandran Plot: Outliers : 0.27 % Allowed : 10.69 % Favored : 89.04 % Rotamer: Outliers : 7.62 % Allowed : 33.16 % Favored : 59.22 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.26 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.99 (0.10), residues: 6633 helix: -0.18 (0.11), residues: 2154 sheet: -1.30 (0.15), residues: 1129 loop : -2.12 (0.10), residues: 3350 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP Q 60 HIS 0.056 0.002 HIS j 70 PHE 0.046 0.003 PHE u 36 TYR 0.059 0.003 TYR d 3 ARG 0.113 0.001 ARG d 62 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13266 Ramachandran restraints generated. 6633 Oldfield, 0 Emsley, 6633 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2232 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 412 poor density : 1820 time to evaluate : 5.942 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: C 4 LYS cc_start: 0.9527 (tppp) cc_final: 0.9160 (tppp) REVERT: C 13 ARG cc_start: 0.9248 (OUTLIER) cc_final: 0.8924 (ttm110) REVERT: C 59 GLN cc_start: 0.8404 (mt0) cc_final: 0.8099 (mt0) REVERT: C 65 ASP cc_start: 0.9150 (t70) cc_final: 0.8825 (t0) REVERT: C 69 ASN cc_start: 0.9432 (OUTLIER) cc_final: 0.9069 (p0) REVERT: C 78 GLU cc_start: 0.8979 (tm-30) cc_final: 0.8475 (tm-30) REVERT: C 81 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7613 (mm-30) REVERT: C 99 GLU cc_start: 0.8831 (mt-10) cc_final: 0.8503 (mt-10) REVERT: C 116 GLN cc_start: 0.9116 (tp-100) cc_final: 0.8802 (tp-100) REVERT: C 131 MET cc_start: 0.7645 (mpp) cc_final: 0.7284 (mpp) REVERT: C 144 GLU cc_start: 0.8929 (mt-10) cc_final: 0.8057 (mt-10) REVERT: C 145 MET cc_start: 0.8791 (mmm) cc_final: 0.8456 (mmm) REVERT: C 152 GLN cc_start: 0.8324 (mm-40) cc_final: 0.7981 (mm110) REVERT: C 159 THR cc_start: 0.9146 (OUTLIER) cc_final: 0.8511 (p) REVERT: C 179 GLU cc_start: 0.8698 (mm-30) cc_final: 0.8298 (mm-30) REVERT: C 224 MET cc_start: 0.8447 (mtp) cc_final: 0.8133 (mmm) REVERT: C 237 ARG cc_start: 0.8619 (OUTLIER) cc_final: 0.7703 (mtt-85) REVERT: C 239 PHE cc_start: 0.8805 (t80) cc_final: 0.8228 (t80) REVERT: C 247 TRP cc_start: 0.9542 (m-90) cc_final: 0.9311 (m-90) REVERT: C 268 ARG cc_start: 0.8684 (tmm-80) cc_final: 0.8076 (tmm-80) REVERT: D 1 MET cc_start: 0.8746 (tmm) cc_final: 0.8262 (tmm) REVERT: D 28 GLU cc_start: 0.8991 (tm-30) cc_final: 0.8704 (tm-30) REVERT: D 36 GLN cc_start: 0.8673 (tm-30) cc_final: 0.8149 (tm-30) REVERT: D 64 GLU cc_start: 0.9567 (mt-10) cc_final: 0.9173 (mm-30) REVERT: D 84 LEU cc_start: 0.9394 (OUTLIER) cc_final: 0.9091 (mp) REVERT: D 118 PHE cc_start: 0.9138 (t80) cc_final: 0.8520 (t80) REVERT: D 130 GLN cc_start: 0.8512 (mm110) cc_final: 0.8227 (mm-40) REVERT: D 165 MET cc_start: 0.9357 (ttm) cc_final: 0.8873 (ttt) REVERT: D 172 VAL cc_start: 0.9217 (OUTLIER) cc_final: 0.8976 (p) REVERT: E 1 MET cc_start: 0.8573 (pmm) cc_final: 0.7982 (ppp) REVERT: E 14 VAL cc_start: 0.9554 (OUTLIER) cc_final: 0.9146 (m) REVERT: E 19 PHE cc_start: 0.9336 (m-80) cc_final: 0.8859 (m-80) REVERT: E 60 TRP cc_start: 0.9557 (p90) cc_final: 0.9158 (p90) REVERT: E 74 LYS cc_start: 0.9431 (mtmt) cc_final: 0.9085 (mtpp) REVERT: E 88 ARG cc_start: 0.9474 (mmm-85) cc_final: 0.9067 (mmp80) REVERT: E 90 GLN cc_start: 0.9608 (pm20) cc_final: 0.9232 (pm20) REVERT: E 94 GLN cc_start: 0.9412 (pt0) cc_final: 0.8931 (pt0) REVERT: E 115 GLN cc_start: 0.9489 (mm-40) cc_final: 0.9124 (mm110) REVERT: E 141 MET cc_start: 0.8879 (mtp) cc_final: 0.8648 (mpp) REVERT: E 147 LEU cc_start: 0.9262 (tt) cc_final: 0.9055 (tt) REVERT: E 152 GLU cc_start: 0.9449 (OUTLIER) cc_final: 0.8602 (tm-30) REVERT: E 164 LEU cc_start: 0.9321 (OUTLIER) cc_final: 0.9027 (tt) REVERT: E 188 MET cc_start: 0.9492 (mtp) cc_final: 0.9250 (mtp) REVERT: F 16 MET cc_start: 0.9481 (mmp) cc_final: 0.8633 (mmm) REVERT: F 95 MET cc_start: 0.8847 (OUTLIER) cc_final: 0.8493 (mtp) REVERT: F 153 ILE cc_start: 0.9707 (mm) cc_final: 0.9483 (tp) REVERT: F 154 THR cc_start: 0.9155 (m) cc_final: 0.8892 (p) REVERT: F 174 PHE cc_start: 0.8594 (m-10) cc_final: 0.8364 (m-10) REVERT: G 93 TYR cc_start: 0.9155 (m-10) cc_final: 0.7771 (m-80) REVERT: G 94 ARG cc_start: 0.8750 (tpp80) cc_final: 0.8055 (tpp80) REVERT: G 106 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.7788 (mm) REVERT: G 123 GLU cc_start: 0.9370 (tp30) cc_final: 0.8866 (tm-30) REVERT: G 166 GLU cc_start: 0.9024 (tt0) cc_final: 0.8017 (tp30) REVERT: H 17 ASP cc_start: 0.8423 (m-30) cc_final: 0.7922 (m-30) REVERT: H 25 TYR cc_start: 0.9594 (t80) cc_final: 0.9312 (t80) REVERT: H 135 HIS cc_start: 0.7826 (t-90) cc_final: 0.7469 (t-90) REVERT: I 16 MET cc_start: 0.6247 (tpt) cc_final: 0.5269 (ttt) REVERT: I 33 ASN cc_start: 0.7756 (t0) cc_final: 0.7334 (p0) REVERT: I 36 GLU cc_start: 0.6972 (mm-30) cc_final: 0.6748 (mm-30) REVERT: I 64 ARG cc_start: 0.7704 (mmp80) cc_final: 0.7422 (mmp80) REVERT: I 105 LEU cc_start: 0.8117 (OUTLIER) cc_final: 0.7860 (mm) REVERT: I 116 MET cc_start: 0.5533 (ttm) cc_final: 0.5073 (ttm) REVERT: I 124 MET cc_start: 0.8216 (mtm) cc_final: 0.7610 (ptm) REVERT: J 74 TYR cc_start: 0.9450 (m-80) cc_final: 0.8982 (m-10) REVERT: J 75 TYR cc_start: 0.9341 (m-80) cc_final: 0.8860 (m-10) REVERT: J 91 GLU cc_start: 0.9107 (mt-10) cc_final: 0.8680 (mt-10) REVERT: J 92 MET cc_start: 0.9373 (tpp) cc_final: 0.8976 (tpt) REVERT: J 108 MET cc_start: 0.8981 (tpp) cc_final: 0.8379 (tpp) REVERT: K 1 MET cc_start: 0.9218 (mmm) cc_final: 0.8943 (mmm) REVERT: K 7 MET cc_start: 0.8445 (mmm) cc_final: 0.8032 (mmm) REVERT: K 18 ARG cc_start: 0.9051 (mtm110) cc_final: 0.8397 (mtm110) REVERT: K 23 LYS cc_start: 0.8961 (ttmm) cc_final: 0.8559 (ttmm) REVERT: K 25 LEU cc_start: 0.9015 (mt) cc_final: 0.8710 (mm) REVERT: K 29 HIS cc_start: 0.8825 (OUTLIER) cc_final: 0.8504 (m-70) REVERT: K 44 LYS cc_start: 0.9553 (mmtm) cc_final: 0.9218 (mmtt) REVERT: K 98 ARG cc_start: 0.7862 (ptp90) cc_final: 0.7072 (ptm-80) REVERT: L 17 LYS cc_start: 0.9285 (mtpt) cc_final: 0.8730 (ptmt) REVERT: L 19 LEU cc_start: 0.9196 (tp) cc_final: 0.8967 (tp) REVERT: L 38 GLN cc_start: 0.9576 (tp-100) cc_final: 0.9102 (tp40) REVERT: L 41 ARG cc_start: 0.9592 (mmm-85) cc_final: 0.9323 (mmm-85) REVERT: L 55 MET cc_start: 0.9367 (tpt) cc_final: 0.8836 (tpp) REVERT: L 58 TYR cc_start: 0.8498 (p90) cc_final: 0.8075 (p90) REVERT: M 3 GLN cc_start: 0.9252 (tt0) cc_final: 0.8849 (tp-100) REVERT: M 17 ASN cc_start: 0.7611 (t0) cc_final: 0.7052 (t0) REVERT: M 68 PHE cc_start: 0.8352 (t80) cc_final: 0.7963 (t80) REVERT: M 75 GLU cc_start: 0.9295 (tp30) cc_final: 0.8803 (tp30) REVERT: M 76 LYS cc_start: 0.9497 (mmmm) cc_final: 0.9260 (mptt) REVERT: M 90 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8450 (mt-10) REVERT: M 92 TRP cc_start: 0.9408 (m100) cc_final: 0.8994 (m100) REVERT: M 97 GLN cc_start: 0.7621 (mm-40) cc_final: 0.6726 (mm-40) REVERT: N 5 LYS cc_start: 0.9487 (OUTLIER) cc_final: 0.8986 (ttmm) REVERT: N 18 GLN cc_start: 0.9460 (tt0) cc_final: 0.8855 (tp40) REVERT: N 24 MET cc_start: 0.9636 (ttm) cc_final: 0.9219 (ttm) REVERT: N 32 GLU cc_start: 0.9184 (mt-10) cc_final: 0.8109 (tm-30) REVERT: N 43 GLU cc_start: 0.9090 (tp30) cc_final: 0.8211 (tp30) REVERT: N 72 ASP cc_start: 0.9090 (t70) cc_final: 0.8621 (t70) REVERT: N 75 ILE cc_start: 0.9805 (mm) cc_final: 0.9577 (mm) REVERT: N 110 MET cc_start: 0.8830 (mmm) cc_final: 0.8392 (mmm) REVERT: O 12 THR cc_start: 0.9798 (m) cc_final: 0.9592 (p) REVERT: O 36 TYR cc_start: 0.8468 (m-80) cc_final: 0.8135 (m-80) REVERT: O 76 LYS cc_start: 0.9782 (tttt) cc_final: 0.9451 (ptpp) REVERT: O 85 LYS cc_start: 0.9606 (mmtm) cc_final: 0.9376 (mmtm) REVERT: O 88 LYS cc_start: 0.9591 (ttmm) cc_final: 0.9159 (mmtm) REVERT: O 103 VAL cc_start: 0.9372 (OUTLIER) cc_final: 0.9097 (p) REVERT: O 115 LEU cc_start: 0.9645 (tp) cc_final: 0.9392 (tp) REVERT: O 116 GLN cc_start: 0.9626 (mm-40) cc_final: 0.9374 (tp-100) REVERT: P 12 MET cc_start: 0.9186 (ptp) cc_final: 0.8623 (ptp) REVERT: P 55 HIS cc_start: 0.9064 (m-70) cc_final: 0.8269 (m170) REVERT: P 70 GLU cc_start: 0.8758 (tt0) cc_final: 0.8410 (tt0) REVERT: Q 2 ARG cc_start: 0.9101 (ttt-90) cc_final: 0.8158 (ttt180) REVERT: Q 18 LYS cc_start: 0.9554 (mptt) cc_final: 0.9090 (mmtm) REVERT: Q 21 LYS cc_start: 0.9354 (OUTLIER) cc_final: 0.9109 (tptm) REVERT: Q 28 SER cc_start: 0.8957 (p) cc_final: 0.8584 (p) REVERT: Q 58 GLN cc_start: 0.8733 (tm-30) cc_final: 0.8315 (tm-30) REVERT: Q 100 PHE cc_start: 0.8841 (m-80) cc_final: 0.8466 (m-80) REVERT: R 1 MET cc_start: 0.8455 (tmm) cc_final: 0.8214 (tmm) REVERT: R 10 LYS cc_start: 0.7858 (OUTLIER) cc_final: 0.7237 (ptpp) REVERT: R 39 LEU cc_start: 0.9752 (tp) cc_final: 0.9477 (tp) REVERT: R 73 LYS cc_start: 0.9065 (mtpp) cc_final: 0.8582 (mmmt) REVERT: R 74 ILE cc_start: 0.9338 (mt) cc_final: 0.8768 (mt) REVERT: R 83 TYR cc_start: 0.9199 (t80) cc_final: 0.8465 (t80) REVERT: S 18 ARG cc_start: 0.8874 (ttm170) cc_final: 0.8604 (ttm170) REVERT: S 27 LYS cc_start: 0.8971 (OUTLIER) cc_final: 0.8677 (mmmm) REVERT: S 67 ASP cc_start: 0.9075 (m-30) cc_final: 0.8559 (p0) REVERT: S 77 ASP cc_start: 0.9214 (m-30) cc_final: 0.8678 (m-30) REVERT: S 84 ARG cc_start: 0.9213 (mmt-90) cc_final: 0.8934 (mmt90) REVERT: T 1 MET cc_start: 0.5789 (ptm) cc_final: 0.3905 (mtp) REVERT: T 6 ARG cc_start: 0.9554 (mmm-85) cc_final: 0.9214 (ttt90) REVERT: T 25 GLU cc_start: 0.8943 (pt0) cc_final: 0.8668 (pp20) REVERT: T 37 ASP cc_start: 0.8851 (p0) cc_final: 0.8439 (p0) REVERT: T 52 GLU cc_start: 0.9014 (pm20) cc_final: 0.8750 (pm20) REVERT: T 54 GLU cc_start: 0.8711 (pt0) cc_final: 0.8127 (pm20) REVERT: T 76 ARG cc_start: 0.9345 (mtp85) cc_final: 0.8885 (mtp85) REVERT: V 50 MET cc_start: 0.9118 (tpp) cc_final: 0.8755 (tpp) REVERT: V 78 GLN cc_start: 0.8569 (mt0) cc_final: 0.8307 (mt0) REVERT: W 10 ARG cc_start: 0.8550 (ptt-90) cc_final: 0.8271 (ptp90) REVERT: W 13 GLU cc_start: 0.9018 (tt0) cc_final: 0.8742 (tt0) REVERT: W 64 LYS cc_start: 0.8152 (mptt) cc_final: 0.7857 (mptt) REVERT: W 68 LYS cc_start: 0.8246 (tptt) cc_final: 0.8026 (tptt) REVERT: X 16 ASN cc_start: 0.8798 (m110) cc_final: 0.8424 (m-40) REVERT: X 24 THR cc_start: 0.9437 (m) cc_final: 0.9177 (p) REVERT: X 25 LYS cc_start: 0.9107 (mmmm) cc_final: 0.8638 (mmmm) REVERT: Y 31 GLN cc_start: 0.9095 (tp40) cc_final: 0.8483 (tp40) REVERT: Y 45 GLN cc_start: 0.9275 (pt0) cc_final: 0.8960 (pt0) REVERT: Z 18 LYS cc_start: 0.9132 (mmmt) cc_final: 0.8705 (tptt) REVERT: Z 46 MET cc_start: 0.9132 (mmm) cc_final: 0.8588 (mmm) REVERT: 0 11 LYS cc_start: 0.9571 (mmmm) cc_final: 0.9063 (mptt) REVERT: 1 20 TYR cc_start: 0.8074 (m-80) cc_final: 0.7643 (m-10) REVERT: 1 32 LYS cc_start: 0.9209 (ptmt) cc_final: 0.8938 (ttmm) REVERT: 1 46 VAL cc_start: 0.8665 (OUTLIER) cc_final: 0.8420 (p) REVERT: 1 50 GLU cc_start: 0.8589 (tt0) cc_final: 0.8267 (tt0) REVERT: 2 6 GLN cc_start: 0.8951 (mm-40) cc_final: 0.8432 (mm-40) REVERT: 2 8 SER cc_start: 0.9339 (t) cc_final: 0.9046 (p) REVERT: 2 11 LYS cc_start: 0.9125 (tttt) cc_final: 0.8825 (tttt) REVERT: 2 13 ASN cc_start: 0.9333 (m-40) cc_final: 0.8429 (t0) REVERT: 2 28 ARG cc_start: 0.9041 (ttm110) cc_final: 0.8639 (ttm110) REVERT: 3 21 PHE cc_start: 0.9638 (m-80) cc_final: 0.9420 (m-80) REVERT: 4 9 LYS cc_start: 0.9139 (tmtt) cc_final: 0.8553 (tptp) REVERT: 4 18 LYS cc_start: 0.8886 (tttt) cc_final: 0.8571 (tppt) REVERT: 4 30 GLU cc_start: 0.8959 (tp30) cc_final: 0.8658 (tm-30) REVERT: 5 38 MET cc_start: 0.7604 (mmm) cc_final: 0.7387 (ptt) REVERT: 5 40 GLU cc_start: 0.5823 (OUTLIER) cc_final: 0.5402 (mt-10) REVERT: b 20 ARG cc_start: 0.7826 (OUTLIER) cc_final: 0.7556 (ttp-170) REVERT: b 26 MET cc_start: 0.7329 (mtt) cc_final: 0.6865 (mtt) REVERT: b 30 ILE cc_start: 0.8506 (OUTLIER) cc_final: 0.8216 (mm) REVERT: b 88 GLN cc_start: 0.8536 (mm-40) cc_final: 0.8064 (mp10) REVERT: b 90 PHE cc_start: 0.7573 (p90) cc_final: 0.6585 (p90) REVERT: b 99 MET cc_start: 0.9021 (ptp) cc_final: 0.8712 (ptp) REVERT: b 141 GLU cc_start: 0.9531 (mt-10) cc_final: 0.9296 (mt-10) REVERT: b 166 ASP cc_start: 0.9327 (t0) cc_final: 0.8992 (t70) REVERT: c 18 ASN cc_start: 0.8404 (m110) cc_final: 0.8065 (m-40) REVERT: c 46 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8584 (tt) REVERT: c 87 ARG cc_start: 0.9031 (OUTLIER) cc_final: 0.8555 (tpp80) REVERT: c 111 ASP cc_start: 0.9006 (t0) cc_final: 0.8241 (t0) REVERT: c 114 LEU cc_start: 0.9722 (mt) cc_final: 0.9360 (mm) REVERT: c 128 MET cc_start: 0.8154 (ttp) cc_final: 0.7826 (ttp) REVERT: c 129 PHE cc_start: 0.9272 (p90) cc_final: 0.8895 (p90) REVERT: c 160 GLU cc_start: 0.8994 (mm-30) cc_final: 0.8608 (mm-30) REVERT: d 53 GLN cc_start: 0.9549 (mt0) cc_final: 0.9164 (mt0) REVERT: d 54 LEU cc_start: 0.9673 (OUTLIER) cc_final: 0.9453 (tt) REVERT: d 123 MET cc_start: 0.8494 (tpp) cc_final: 0.7924 (tpp) REVERT: d 139 ASN cc_start: 0.9344 (t0) cc_final: 0.9106 (p0) REVERT: d 198 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8693 (tp) REVERT: d 202 LEU cc_start: 0.9394 (tp) cc_final: 0.8944 (tp) REVERT: e 9 GLU cc_start: 0.7478 (mm-30) cc_final: 0.7084 (tp30) REVERT: e 13 LYS cc_start: 0.8828 (OUTLIER) cc_final: 0.8311 (ptmm) REVERT: e 33 THR cc_start: 0.9313 (p) cc_final: 0.8900 (t) REVERT: e 64 GLU cc_start: 0.8898 (OUTLIER) cc_final: 0.8235 (tm-30) REVERT: e 69 ASN cc_start: 0.9281 (t0) cc_final: 0.8839 (t0) REVERT: e 96 GLN cc_start: 0.9034 (tm-30) cc_final: 0.8814 (tm-30) REVERT: e 137 ARG cc_start: 0.9340 (tpp80) cc_final: 0.8554 (ttp80) REVERT: e 146 MET cc_start: 0.8696 (ttm) cc_final: 0.7765 (tmm) REVERT: e 156 ARG cc_start: 0.7642 (OUTLIER) cc_final: 0.6668 (ttp80) REVERT: f 42 TRP cc_start: 0.5935 (OUTLIER) cc_final: 0.5346 (t-100) REVERT: f 56 LYS cc_start: 0.9054 (mttt) cc_final: 0.8477 (tptp) REVERT: f 59 TYR cc_start: 0.9163 (m-80) cc_final: 0.8694 (m-80) REVERT: f 62 MET cc_start: 0.8743 (mmm) cc_final: 0.8468 (mmm) REVERT: f 79 ARG cc_start: 0.8899 (ttp80) cc_final: 0.8242 (mtm110) REVERT: f 80 PHE cc_start: 0.9291 (m-80) cc_final: 0.8463 (m-80) REVERT: f 93 LYS cc_start: 0.8458 (tppt) cc_final: 0.8028 (tppt) REVERT: g 122 GLU cc_start: 0.9168 (mm-30) cc_final: 0.8772 (mm-30) REVERT: g 143 MET cc_start: 0.9392 (mmp) cc_final: 0.8741 (tmm) REVERT: h 41 GLU cc_start: 0.9540 (tm-30) cc_final: 0.9274 (tm-30) REVERT: h 90 GLU cc_start: 0.9037 (tt0) cc_final: 0.8758 (tt0) REVERT: h 106 SER cc_start: 0.9744 (m) cc_final: 0.9484 (t) REVERT: i 49 GLN cc_start: 0.9419 (tt0) cc_final: 0.8943 (tm-30) REVERT: i 67 LYS cc_start: 0.9165 (tppt) cc_final: 0.8913 (ptmt) REVERT: j 42 LEU cc_start: 0.8975 (mt) cc_final: 0.8545 (mt) REVERT: k 37 GLN cc_start: 0.9493 (mp10) cc_final: 0.9269 (mp10) REVERT: k 55 ARG cc_start: 0.8927 (mtm-85) cc_final: 0.8541 (ttp-110) REVERT: k 60 PHE cc_start: 0.9340 (t80) cc_final: 0.8888 (t80) REVERT: k 63 GLN cc_start: 0.9628 (tt0) cc_final: 0.9379 (tm-30) REVERT: k 93 GLU cc_start: 0.8818 (tm-30) cc_final: 0.8511 (tm-30) REVERT: l 17 LYS cc_start: 0.9088 (pttt) cc_final: 0.8783 (ptpt) REVERT: l 19 ASN cc_start: 0.9405 (t0) cc_final: 0.8728 (t0) REVERT: l 58 ASN cc_start: 0.9185 (OUTLIER) cc_final: 0.8719 (p0) REVERT: l 61 GLU cc_start: 0.8877 (tp30) cc_final: 0.8577 (mm-30) REVERT: l 71 HIS cc_start: 0.9101 (p90) cc_final: 0.8851 (p90) REVERT: l 73 LEU cc_start: 0.9015 (mp) cc_final: 0.8183 (tt) REVERT: l 111 GLN cc_start: 0.9197 (mt0) cc_final: 0.8985 (pt0) REVERT: m 40 GLU cc_start: 0.9029 (pt0) cc_final: 0.8590 (mp0) REVERT: m 65 GLU cc_start: 0.7966 (OUTLIER) cc_final: 0.7514 (mm-30) REVERT: m 80 MET cc_start: 0.9392 (mtp) cc_final: 0.9057 (mmm) REVERT: n 2 LYS cc_start: 0.9327 (tppp) cc_final: 0.8573 (tppt) REVERT: n 5 MET cc_start: 0.8676 (ttm) cc_final: 0.8286 (tpp) REVERT: n 85 ARG cc_start: 0.9016 (tpt90) cc_final: 0.8789 (tpt90) REVERT: n 86 GLU cc_start: 0.9584 (tp30) cc_final: 0.9157 (tm-30) REVERT: o 5 GLU cc_start: 0.9338 (pm20) cc_final: 0.9075 (pm20) REVERT: p 1 MET cc_start: 0.8493 (ppp) cc_final: 0.8137 (ppp) REVERT: p 12 LYS cc_start: 0.8651 (ttpt) cc_final: 0.8167 (ptmt) REVERT: p 16 PHE cc_start: 0.9331 (t80) cc_final: 0.8883 (t80) REVERT: p 26 ASN cc_start: 0.9341 (m110) cc_final: 0.8741 (m110) REVERT: q 39 ARG cc_start: 0.9365 (tpp80) cc_final: 0.9120 (tpp80) REVERT: q 48 GLU cc_start: 0.9098 (tt0) cc_final: 0.8746 (tt0) REVERT: q 66 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8590 (pp) REVERT: q 71 SER cc_start: 0.9423 (m) cc_final: 0.9104 (t) REVERT: r 21 ASP cc_start: 0.8057 (t70) cc_final: 0.7639 (t0) REVERT: r 37 LYS cc_start: 0.9462 (mtpt) cc_final: 0.9054 (mtpp) REVERT: r 54 LEU cc_start: 0.9742 (tp) cc_final: 0.9421 (mt) REVERT: r 56 ARG cc_start: 0.8640 (mmm160) cc_final: 0.8350 (mmm160) REVERT: r 60 ARG cc_start: 0.9012 (mtp180) cc_final: 0.8631 (mmm-85) REVERT: t 12 GLN cc_start: 0.9356 (mt0) cc_final: 0.8715 (mp10) REVERT: t 14 GLU cc_start: 0.9112 (tp30) cc_final: 0.8861 (tp30) REVERT: t 28 ARG cc_start: 0.9283 (ptp-170) cc_final: 0.8879 (ptm160) REVERT: u 9 GLU cc_start: 0.8834 (mp0) cc_final: 0.8460 (tm-30) REVERT: v 108 GLU cc_start: 0.9031 (tp30) cc_final: 0.8797 (tp30) REVERT: v 127 PHE cc_start: 0.9013 (t80) cc_final: 0.8774 (t80) REVERT: v 155 GLU cc_start: 0.8946 (OUTLIER) cc_final: 0.8626 (tm-30) REVERT: v 161 GLU cc_start: 0.8107 (mt-10) cc_final: 0.7820 (mt-10) REVERT: v 176 LYS cc_start: 0.8697 (mmmm) cc_final: 0.8423 (mmmm) REVERT: v 230 SER cc_start: 0.9095 (p) cc_final: 0.8836 (t) REVERT: v 259 ASP cc_start: 0.9286 (OUTLIER) cc_final: 0.8656 (p0) REVERT: v 260 GLU cc_start: 0.9284 (mm-30) cc_final: 0.8756 (mm-30) REVERT: v 263 GLN cc_start: 0.9335 (pt0) cc_final: 0.8793 (pt0) REVERT: v 269 LYS cc_start: 0.7262 (tttt) cc_final: 0.6681 (tttt) REVERT: v 283 MET cc_start: 0.9208 (tmm) cc_final: 0.8834 (mmt) REVERT: v 295 ARG cc_start: 0.9310 (mtt180) cc_final: 0.8799 (mtt90) REVERT: v 311 ASN cc_start: 0.9016 (t0) cc_final: 0.8707 (t0) REVERT: v 314 GLN cc_start: 0.8990 (tm-30) cc_final: 0.8770 (tm-30) REVERT: v 338 ASP cc_start: 0.8776 (p0) cc_final: 0.8394 (p0) REVERT: v 342 GLU cc_start: 0.9584 (mt-10) cc_final: 0.9277 (mt-10) REVERT: w 16 PHE cc_start: 0.7490 (m-80) cc_final: 0.6543 (m-80) REVERT: w 86 LEU cc_start: 0.8778 (mt) cc_final: 0.8314 (pp) REVERT: w 103 LEU cc_start: 0.9749 (mt) cc_final: 0.9463 (pp) REVERT: w 127 MET cc_start: 0.9324 (mmm) cc_final: 0.8749 (mtt) REVERT: w 153 GLU cc_start: 0.9367 (OUTLIER) cc_final: 0.8508 (tm-30) REVERT: w 156 ASP cc_start: 0.8481 (OUTLIER) cc_final: 0.7948 (p0) REVERT: w 205 ARG cc_start: 0.8440 (mmt-90) cc_final: 0.8113 (mmm160) REVERT: w 435 ASP cc_start: 0.9066 (OUTLIER) cc_final: 0.8820 (t70) REVERT: z 7 TYR cc_start: 0.9087 (t80) cc_final: 0.8845 (t80) outliers start: 412 outliers final: 349 residues processed: 2035 average time/residue: 1.1451 time to fit residues: 4011.7463 Evaluate side-chains 2196 residues out of total 5522 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1809 time to evaluate : 5.963 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 13 ARG Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 52 HIS Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 85 ASN Chi-restraints excluded: chain C residue 113 ASP Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 215 VAL Chi-restraints excluded: chain C residue 237 ARG Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 12 THR Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 100 LEU Chi-restraints excluded: chain D residue 112 THR Chi-restraints excluded: chain D residue 121 THR Chi-restraints excluded: chain D residue 126 ASN Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 172 VAL Chi-restraints excluded: chain D residue 174 SER Chi-restraints excluded: chain D residue 185 ASN Chi-restraints excluded: chain D residue 187 LEU Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 197 THR Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain E residue 12 LEU Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 15 SER Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 152 GLU Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain F residue 30 VAL Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 87 LYS Chi-restraints excluded: chain F residue 95 MET Chi-restraints excluded: chain F residue 99 PHE Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 41 GLU Chi-restraints excluded: chain G residue 49 LEU Chi-restraints excluded: chain G residue 63 GLN Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 104 LEU Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain G residue 165 ASP Chi-restraints excluded: chain H residue 22 LYS Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 48 GLU Chi-restraints excluded: chain H residue 53 GLU Chi-restraints excluded: chain I residue 12 VAL Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 91 LYS Chi-restraints excluded: chain I residue 105 LEU Chi-restraints excluded: chain J residue 67 ASN Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 102 GLU Chi-restraints excluded: chain J residue 130 HIS Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain K residue 28 SER Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 52 VAL 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 77 ILE Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain K residue 88 ASN Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 27 LEU 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 110 VAL Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 127 VAL Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 45 GLN Chi-restraints excluded: chain M residue 58 LYS Chi-restraints excluded: chain M residue 89 VAL Chi-restraints excluded: chain M residue 95 LEU Chi-restraints excluded: chain M residue 96 ILE Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 131 VAL Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 1 MET Chi-restraints excluded: chain N residue 5 LYS Chi-restraints excluded: chain N residue 28 LEU Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 95 THR Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 54 VAL Chi-restraints excluded: chain O residue 84 GLU Chi-restraints excluded: chain O residue 93 ASP Chi-restraints excluded: chain O residue 103 VAL Chi-restraints excluded: chain P residue 2 ASN Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 15 ASP Chi-restraints excluded: chain P residue 32 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 49 ILE Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 63 ILE Chi-restraints excluded: chain P residue 82 SER Chi-restraints excluded: chain P residue 84 SER Chi-restraints excluded: chain P residue 103 THR Chi-restraints excluded: chain Q residue 19 GLN Chi-restraints excluded: chain Q residue 21 LYS Chi-restraints excluded: chain Q residue 64 ILE Chi-restraints excluded: chain Q residue 73 ILE Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain Q residue 110 GLU Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 41 ILE Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 60 LYS Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 12 SER Chi-restraints excluded: chain S residue 27 LYS Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 62 ASP Chi-restraints excluded: chain S residue 72 THR Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 50 LEU Chi-restraints excluded: chain T residue 60 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 5 ARG Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 42 LYS Chi-restraints excluded: chain U residue 53 GLN Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain V residue 44 HIS Chi-restraints excluded: chain V residue 53 LYS Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain W residue 8 ASN Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 46 ASN Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain W residue 76 ILE Chi-restraints excluded: chain W residue 77 SER Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain X residue 3 VAL Chi-restraints excluded: chain X residue 13 THR Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain X residue 56 ARG Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 63 ILE Chi-restraints excluded: chain Y residue 7 ARG Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 49 ASP Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 23 LEU Chi-restraints excluded: chain Z residue 40 THR Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 10 SER 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 38 LEU Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 24 LYS Chi-restraints excluded: chain 1 residue 35 LEU Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 2 residue 3 ARG Chi-restraints excluded: chain 2 residue 10 LEU Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 5 residue 9 GLN Chi-restraints excluded: chain 5 residue 40 GLU Chi-restraints excluded: chain 5 residue 50 VAL Chi-restraints excluded: chain 5 residue 60 LEU Chi-restraints excluded: chain b residue 20 ARG Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 44 LYS Chi-restraints excluded: chain b residue 72 LYS Chi-restraints excluded: chain b residue 81 ASP Chi-restraints excluded: chain b residue 225 SER Chi-restraints excluded: chain c residue 7 ASN Chi-restraints excluded: chain c residue 32 LEU Chi-restraints excluded: chain c residue 33 ASP Chi-restraints excluded: chain c residue 43 THR Chi-restraints excluded: chain c residue 46 LEU Chi-restraints excluded: chain c residue 66 THR Chi-restraints excluded: chain c residue 81 GLU Chi-restraints excluded: chain c residue 87 ARG Chi-restraints excluded: chain c residue 88 LYS Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 113 LYS Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 177 LEU Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 76 LYS Chi-restraints excluded: chain d residue 92 LEU Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 137 SER Chi-restraints excluded: chain d residue 140 ASP Chi-restraints excluded: chain d residue 144 ILE Chi-restraints excluded: chain d residue 150 LYS Chi-restraints excluded: chain d residue 184 LYS Chi-restraints excluded: chain d residue 189 ASP Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 198 LEU Chi-restraints excluded: chain e residue 13 LYS Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 31 SER Chi-restraints excluded: chain e residue 64 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 e residue 156 ARG Chi-restraints excluded: chain f residue 13 ASP Chi-restraints excluded: chain f residue 21 MET Chi-restraints excluded: chain f residue 35 LYS Chi-restraints excluded: chain f residue 42 TRP Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 61 LEU Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain g residue 28 ILE Chi-restraints excluded: chain g residue 49 LEU Chi-restraints excluded: chain g residue 58 LEU Chi-restraints excluded: chain g residue 65 LEU Chi-restraints excluded: chain g residue 68 VAL Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 123 LEU Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain h residue 100 ILE Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 57 VAL Chi-restraints excluded: chain j residue 47 GLU Chi-restraints excluded: chain j residue 52 LEU Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 66 GLU 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 78 GLU Chi-restraints excluded: chain j residue 82 LYS Chi-restraints excluded: chain j residue 98 VAL Chi-restraints excluded: chain j residue 100 ILE Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 17 ASP Chi-restraints excluded: chain k residue 23 HIS Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 71 ASP Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 82 GLU Chi-restraints excluded: chain l residue 15 VAL Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 48 LEU Chi-restraints excluded: chain l residue 58 ASN Chi-restraints excluded: chain l residue 96 THR Chi-restraints excluded: chain l residue 102 ASP Chi-restraints excluded: chain l residue 103 CYS Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 10 ASP Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain m residue 65 GLU 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 79 LEU Chi-restraints excluded: chain o residue 17 ASP Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 69 LEU Chi-restraints excluded: chain o residue 86 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 24 SER Chi-restraints excluded: chain p residue 35 ARG Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 67 ILE Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 52 CYS Chi-restraints excluded: chain q residue 60 ILE Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 28 LEU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 14 LEU Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 30 LEU Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 62 THR Chi-restraints excluded: chain s residue 63 ASP Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 20 ASN Chi-restraints excluded: chain t residue 22 SER Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 30 PHE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 65 LEU Chi-restraints excluded: chain u residue 6 ARG Chi-restraints excluded: chain u residue 12 ASP Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain v residue 131 LEU Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 155 GLU Chi-restraints excluded: chain v residue 171 VAL Chi-restraints excluded: chain v residue 179 SER Chi-restraints excluded: chain v residue 190 THR Chi-restraints excluded: chain v residue 203 VAL Chi-restraints excluded: chain v residue 211 ASP Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 244 ILE Chi-restraints excluded: chain v residue 255 VAL Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 272 SER Chi-restraints excluded: chain v residue 298 LEU Chi-restraints excluded: chain v residue 309 THR Chi-restraints excluded: chain v residue 318 THR Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 6 TYR Chi-restraints excluded: chain w residue 18 ILE Chi-restraints excluded: chain w residue 71 THR Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain w residue 145 ASP Chi-restraints excluded: chain w residue 153 GLU Chi-restraints excluded: chain w residue 156 ASP Chi-restraints excluded: chain w residue 162 LEU Chi-restraints excluded: chain w residue 200 THR Chi-restraints excluded: chain w residue 222 ASP Chi-restraints excluded: chain w residue 254 VAL Chi-restraints excluded: chain w residue 287 ARG Chi-restraints excluded: chain w residue 338 LYS Chi-restraints excluded: chain w residue 435 ASP Chi-restraints excluded: chain w residue 436 LEU Chi-restraints excluded: chain w residue 454 LYS Chi-restraints excluded: chain w residue 463 TYR Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1111 random chunks: chunk 700 optimal weight: 20.0000 chunk 938 optimal weight: 8.9990 chunk 270 optimal weight: 10.0000 chunk 812 optimal weight: 9.9990 chunk 130 optimal weight: 20.0000 chunk 244 optimal weight: 10.0000 chunk 882 optimal weight: 7.9990 chunk 369 optimal weight: 10.0000 chunk 906 optimal weight: 8.9990 chunk 111 optimal weight: 20.0000 chunk 162 optimal weight: 10.0000 overall best weight: 9.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 35 HIS ** M 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 18 HIS ** 1 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 30 ASN ** s 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 235 GLN ** v 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3142 r_free = 0.3142 target = 0.056277 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.2831 r_free = 0.2831 target = 0.045345 restraints weight = 895647.550| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 59)----------------| | r_work = 0.2868 r_free = 0.2868 target = 0.046804 restraints weight = 280655.946| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.2891 r_free = 0.2891 target = 0.047667 restraints weight = 138570.079| |-----------------------------------------------------------------------------| r_work (final): 0.2886 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8723 moved from start: 0.7657 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.486 164530 Z= 0.401 Angle : 0.762 59.199 245168 Z= 0.395 Chirality : 0.041 0.790 31209 Planarity : 0.006 0.126 13879 Dihedral : 24.040 179.923 79850 Min Nonbonded Distance : 1.518 Molprobity Statistics. All-atom Clashscore : 32.86 Ramachandran Plot: Outliers : 0.27 % Allowed : 10.69 % Favored : 89.04 % Rotamer: Outliers : 7.18 % Allowed : 33.42 % Favored : 59.40 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.26 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.99 (0.10), residues: 6633 helix: -0.18 (0.11), residues: 2154 sheet: -1.30 (0.15), residues: 1129 loop : -2.12 (0.10), residues: 3350 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP Q 60 HIS 0.056 0.002 HIS j 70 PHE 0.046 0.003 PHE u 36 TYR 0.059 0.003 TYR d 3 ARG 0.113 0.001 ARG d 62 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 59036.07 seconds wall clock time: 1019 minutes 41.52 seconds (61181.52 seconds total)