Starting phenix.real_space_refine on Wed Mar 27 07:57:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxm_0080/03_2024/6gxm_0080_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxm_0080/03_2024/6gxm_0080.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxm_0080/03_2024/6gxm_0080.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxm_0080/03_2024/6gxm_0080.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxm_0080/03_2024/6gxm_0080_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxm_0080/03_2024/6gxm_0080_updated.pdb" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.009 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 4641 5.49 5 S 178 5.16 5 C 76874 2.51 5 N 28160 2.21 5 O 41541 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 GLU 123": "OE1" <-> "OE2" Residue "v ARG 133": "NH1" <-> "NH2" Residue "v ARG 137": "NH1" <-> "NH2" Residue "v ARG 303": "NH1" <-> "NH2" Residue "v TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 321": "NH1" <-> "NH2" Residue "v TYR 327": "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 ARG 399": "NH1" <-> "NH2" Residue "w ARG 527": "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: 151394 Number of models: 1 Model: "" Number of chains: 59 Chain: "A" Number of atoms: 62177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2896, 62177 Classifications: {'RNA': 2896} Modifications used: {'p5*END': 1, 'rna2p_pur': 208, 'rna2p_pyr': 91, 'rna3p_pur': 1464, 'rna3p_pyr': 1133} Link IDs: {'rna2p': 299, 'rna3p': 2596} 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': 90, 'rna2p_pyr': 45, 'rna3p_pur': 784, 'rna3p_pyr': 620} Link IDs: {'rna2p': 135, 'rna3p': 1403} Chain: "b" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1704 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 7, 'TRANS': 210} Chain: "c" Number of atoms: 1624 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1624 Classifications: {'peptide': 206} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "d" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "e" Number of atoms: 1141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1141 Classifications: {'peptide': 157} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 5, 'TRANS': 151} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "f" Number of atoms: 817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 817 Classifications: {'peptide': 100} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "g" Number of atoms: 1181 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1181 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "h" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "i" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "j" Number of atoms: 786 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 786 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "k" Number of atoms: 869 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 869 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "l" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "m" Number of atoms: 883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 883 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "n" Number of atoms: 799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 799 Classifications: {'peptide': 101} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 4, 'TRANS': 96} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "o" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "p" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "q" Number of atoms: 648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 648 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "r" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 504 Classifications: {'peptide': 65} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 2, 'TRANS': 62} Unresolved non-hydrogen bonds: 33 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 28 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 1, 'ARG:plan': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "s" Number of atoms: 637 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 637 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "t" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "u" Number of atoms: 495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 495 Classifications: {'peptide': 65} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 2, 'TRANS': 62} Unresolved non-hydrogen bonds: 50 Unresolved non-hydrogen angles: 60 Unresolved non-hydrogen dihedrals: 42 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 4, 'ASN:plan1': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 32 Chain: "v" Number of atoms: 1932 Number of conformers: 1 Conformer: "" Number of residues, atoms: 248, 1932 Classifications: {'peptide': 248} Link IDs: {'PTRANS': 9, 'TRANS': 238} Chain: "w" Number of atoms: 3938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 498, 3938 Classifications: {'peptide': 498} Link IDs: {'PTRANS': 20, 'TRANS': 477} 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': 5, 'rna2p_pyr': 8, 'rna3p_pur': 34, 'rna3p_pyr': 30} 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: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'GCP': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'GCP:plan-2': 1} Unresolved non-hydrogen planarities: 2 Time building chain proxies: 59.21, per 1000 atoms: 0.39 Number of scatterers: 151394 At special positions: 0 Unit cell: (268.433, 274.799, 242.969, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 178 16.00 P 4641 15.00 O 41541 8.00 N 28160 7.00 C 76874 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=0, symmetry=0 Time building additional restraints: 61.90 Conformation dependent library (CDL) restraints added in 9.2 seconds 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 12218 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: 197 helices and 72 sheets defined 37.9% alpha, 16.4% beta 1449 base pairs and 2581 stacking pairs defined. Time for finding SS restraints: 77.87 Creating SS restraints... Processing helix chain 'C' and resid 11 through 16 removed outlier: 4.513A pdb=" N VAL C 15 " --> pdb=" O GLY C 11 " (cutoff:3.500A) removed outlier: 6.171A 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: 3.918A pdb=" N LEU C 33 " --> pdb=" O PHE C 29 " (cutoff:3.500A) removed outlier: 5.668A 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: 4.080A pdb=" N ALA C 210 " --> pdb=" O LYS C 206 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG C 213 " --> pdb=" O ALA C 209 " (cutoff:3.500A) Processing helix chain 'C' and resid 220 through 225 removed outlier: 3.649A pdb=" N MET C 224 " --> pdb=" O ARG C 220 " (cutoff:3.500A) removed outlier: 5.216A 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: 3.620A pdb=" N ILE C 266 " --> pdb=" O THR C 262 " (cutoff:3.500A) removed outlier: 5.465A 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: 4.313A pdb=" N MET C 200 " --> pdb=" O ALA C 197 " (cutoff:3.500A) Processing helix chain 'D' and resid 61 through 72 removed outlier: 3.795A pdb=" N ALA D 71 " --> pdb=" O HIS D 67 " (cutoff:3.500A) Processing helix chain 'D' and resid 98 through 105 removed outlier: 4.139A pdb=" N ALA D 102 " --> pdb=" O VAL D 98 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N ASP D 103 " --> pdb=" O GLU D 99 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N VAL D 104 " --> pdb=" O LEU D 100 " (cutoff:3.500A) removed outlier: 5.832A 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: 3.684A pdb=" N ARG E 40 " --> pdb=" O ALA E 36 " (cutoff:3.500A) removed outlier: 5.669A pdb=" N GLN E 41 " --> pdb=" O ALA E 37 " (cutoff:3.500A) Processing helix chain 'E' and resid 97 through 116 removed outlier: 3.523A pdb=" N ARG E 114 " --> pdb=" O SER E 110 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ASP E 116 " --> pdb=" O LEU E 112 " (cutoff:3.500A) Processing helix chain 'E' and resid 130 through 142 removed outlier: 3.661A pdb=" N LEU E 134 " --> pdb=" O LYS E 130 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 162 removed outlier: 3.916A pdb=" N ALA E 160 " --> pdb=" O ASN E 156 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ALA E 161 " --> pdb=" O LEU E 157 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N ARG E 162 " --> pdb=" O PHE E 158 " (cutoff:3.500A) Processing helix chain 'E' and resid 176 through 183 removed outlier: 3.562A 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: 3.712A 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: 3.793A pdb=" N ASP F 5 " --> pdb=" O ALA F 1 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ASP F 9 " --> pdb=" O ASP F 5 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N VAL F 12 " --> pdb=" O LYS F 8 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N THR F 17 " --> pdb=" O LYS F 13 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N GLU F 18 " --> pdb=" O LYS F 14 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N PHE F 19 " --> pdb=" O LEU F 15 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ASN F 20 " --> pdb=" O MET F 16 " (cutoff:3.500A) Processing helix chain 'F' and resid 41 through 46 removed outlier: 3.586A pdb=" N ASP F 45 " --> pdb=" O GLU F 41 " (cutoff:3.500A) removed outlier: 4.130A 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: 4.053A pdb=" N TRP F 96 " --> pdb=" O GLY F 92 " (cutoff:3.500A) removed outlier: 3.637A 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: 5.356A 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: 4.406A pdb=" N ALA F 167 " --> pdb=" O GLU F 163 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N LEU F 168 " --> pdb=" O GLU F 164 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N PHE F 172 " --> pdb=" O LEU F 168 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP F 173 " --> pdb=" O LEU F 169 " (cutoff:3.500A) Processing helix chain 'F' and resid 133 through 138 removed outlier: 4.248A pdb=" N ILE F 136 " --> pdb=" O GLU F 133 " (cutoff:3.500A) Proline residue: F 138 - end of helix Processing helix chain 'G' and resid 1 through 6 removed outlier: 4.458A 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: 3.544A pdb=" N ILE G 140 " --> pdb=" O ASP G 136 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N ARG G 151 " --> pdb=" O LEU G 147 " (cutoff:3.500A) removed outlier: 3.513A 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: 6.022A pdb=" N ILE H 44 " --> pdb=" O THR H 40 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N GLU H 45 " --> pdb=" O LYS H 41 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ALA H 49 " --> pdb=" O GLU H 45 " (cutoff:3.500A) Processing helix chain 'H' and resid 53 through 73 removed outlier: 5.530A pdb=" N LYS H 57 " --> pdb=" O GLU H 53 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N ASN H 73 " --> pdb=" O ALA H 69 " (cutoff:3.500A) Processing helix chain 'H' and resid 95 through 107 removed outlier: 3.954A pdb=" N ILE H 99 " --> pdb=" O GLY H 95 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 116 removed outlier: 4.148A pdb=" N VAL H 115 " --> pdb=" O ALA H 111 " (cutoff:3.500A) removed outlier: 5.681A 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: 4.948A pdb=" N LEU I 27 " --> pdb=" O VAL I 23 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLY I 28 " --> pdb=" O GLY I 24 " (cutoff:3.500A) Processing helix chain 'I' and resid 33 through 49 removed outlier: 4.212A pdb=" N PHE I 37 " --> pdb=" O ASN I 33 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N CYS I 38 " --> pdb=" O ILE I 34 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA I 40 " --> pdb=" O GLU I 36 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N PHE I 41 " --> pdb=" O PHE I 37 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ASN I 42 " --> pdb=" O CYS I 38 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ALA I 43 " --> pdb=" O LYS I 39 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N LYS I 44 " --> pdb=" O ALA I 40 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N THR I 45 " --> pdb=" O PHE I 41 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP I 46 " --> pdb=" O ASN I 42 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N SER I 47 " --> pdb=" O ALA I 43 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ILE I 48 " --> pdb=" O LYS I 44 " (cutoff:3.500A) Processing helix chain 'I' and resid 74 through 82 removed outlier: 4.854A pdb=" N LYS I 80 " --> pdb=" O ALA I 76 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N LYS I 81 " --> pdb=" O VAL I 77 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA I 82 " --> pdb=" O LEU I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 114 removed outlier: 3.677A pdb=" N LEU I 105 " --> pdb=" O SER I 101 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU I 107 " --> pdb=" O ALA I 103 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N GLN I 110 " --> pdb=" O GLN I 106 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N THR I 111 " --> pdb=" O GLU I 107 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LYS I 112 " --> pdb=" O ILE I 108 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA I 113 " --> pdb=" O ALA I 109 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N ALA I 114 " --> pdb=" O GLN I 110 " (cutoff:3.500A) Processing helix chain 'I' and resid 120 through 136 removed outlier: 3.544A pdb=" N MET I 124 " --> pdb=" O ASP I 120 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N MET I 135 " --> pdb=" O THR I 131 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N GLY I 136 " --> pdb=" O ALA I 132 " (cutoff:3.500A) Processing helix chain 'J' and resid 24 through 38 Processing helix chain 'J' and resid 67 through 72 Processing helix chain 'J' and resid 88 through 96 Processing helix chain 'J' and resid 97 through 110 removed outlier: 4.484A pdb=" N ILE J 101 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 4.175A 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: 4.056A pdb=" N LYS J 121 " --> pdb=" O ALA J 117 " (cutoff:3.500A) removed outlier: 4.536A 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: 4.932A pdb=" N SER K 109 " --> pdb=" O GLU K 106 " (cutoff:3.500A) Processing helix chain 'L' and resid 37 through 42 removed outlier: 3.781A pdb=" N ARG L 41 " --> pdb=" O GLY L 37 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N SER L 42 " --> pdb=" O GLN L 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 37 through 42' Processing helix chain 'L' and resid 56 through 62 Proline residue: L 62 - end of helix Processing helix chain 'L' and resid 68 through 75 removed outlier: 3.686A pdb=" N ALA L 72 " --> pdb=" O SER L 68 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ILE L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N ALA L 75 " --> pdb=" O ALA L 71 " (cutoff:3.500A) Processing helix chain 'L' and resid 78 through 83 removed outlier: 4.178A pdb=" N LEU L 82 " --> pdb=" O ARG L 78 " (cutoff:3.500A) removed outlier: 4.789A 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: 6.550A pdb=" N ALA L 97 " --> pdb=" O ASN L 93 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA L 98 " --> pdb=" O THR L 94 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ASN L 99 " --> pdb=" O LEU L 95 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 93 through 99' Processing helix chain 'L' and resid 128 through 139 removed outlier: 6.459A pdb=" N ARG L 132 " --> pdb=" O THR L 128 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ALA L 133 " --> pdb=" O LYS L 129 " (cutoff:3.500A) Processing helix chain 'M' and resid 42 through 58 removed outlier: 3.731A pdb=" N ARG M 55 " --> pdb=" O ARG M 51 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N ALA M 56 " --> pdb=" O ALA M 52 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N VAL M 57 " --> pdb=" O MET M 53 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N LYS M 58 " --> pdb=" O THR M 54 " (cutoff:3.500A) Processing helix chain 'M' and resid 109 through 125 removed outlier: 3.653A 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: 3.997A pdb=" N ARG N 46 " --> pdb=" O LYS N 42 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL N 47 " --> pdb=" O GLU N 43 " (cutoff:3.500A) removed outlier: 3.915A 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: 3.890A pdb=" N ARG N 63 " --> pdb=" O SER N 59 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ARG N 64 " --> pdb=" O VAL N 60 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ARG N 69 " --> pdb=" O LEU N 65 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N THR N 70 " --> pdb=" O ALA N 66 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ARG N 71 " --> pdb=" O PHE N 67 " (cutoff:3.500A) Processing helix chain 'N' and resid 72 through 88 removed outlier: 3.606A pdb=" N VAL N 76 " --> pdb=" O ASP N 72 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N PHE N 80 " --> pdb=" O VAL N 76 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N ASN N 81 " --> pdb=" O ALA N 77 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N LEU N 83 " --> pdb=" O LEU N 79 " (cutoff:3.500A) removed outlier: 5.254A 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: 4.559A pdb=" N ARG O 13 " --> pdb=" O ARG O 9 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N ALA O 14 " --> pdb=" O ARG O 10 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LEU O 21 " --> pdb=" O LYS O 17 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY O 22 " --> pdb=" O LEU O 18 " (cutoff:3.500A) Processing helix chain 'O' and resid 55 through 63 removed outlier: 4.909A pdb=" N GLN O 61 " --> pdb=" O ALA O 57 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LEU O 62 " --> pdb=" O ILE O 58 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N LYS O 63 " --> pdb=" O ALA O 59 " (cutoff:3.500A) Processing helix chain 'O' and resid 67 through 86 removed outlier: 3.565A pdb=" N LEU O 83 " --> pdb=" O ALA O 79 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 114 removed outlier: 3.779A pdb=" N GLY O 114 " --> pdb=" O ALA O 110 " (cutoff:3.500A) Processing helix chain 'P' and resid 1 through 12 removed outlier: 3.553A pdb=" N GLU P 10 " --> pdb=" O GLN P 6 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N GLN P 11 " --> pdb=" O LEU P 7 " (cutoff:3.500A) Processing helix chain 'P' and resid 96 through 103 removed outlier: 4.584A pdb=" N ARG P 100 " --> pdb=" O LEU P 96 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N GLU P 101 " --> pdb=" O TYR P 97 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ARG P 102 " --> pdb=" O TYR P 98 " (cutoff:3.500A) removed outlier: 5.033A 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: 3.951A pdb=" N ALA Q 9 " --> pdb=" O ARG Q 5 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLN Q 19 " --> pdb=" O LYS Q 15 " (cutoff:3.500A) Processing helix chain 'Q' and resid 25 through 30 removed outlier: 4.538A pdb=" N ARG Q 29 " --> pdb=" O GLY Q 25 " (cutoff:3.500A) Processing helix chain 'Q' and resid 38 through 71 removed outlier: 4.278A pdb=" N ARG Q 50 " --> pdb=" O TYR Q 46 " (cutoff:3.500A) removed outlier: 4.575A 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: 3.570A pdb=" N VAL S 17 " --> pdb=" O SER S 13 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N LEU S 23 " --> pdb=" O LEU S 19 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ILE S 24 " --> pdb=" O VAL S 20 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N ARG S 25 " --> pdb=" O ALA S 21 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 39 removed outlier: 3.928A pdb=" N TYR S 38 " --> pdb=" O ASP S 34 " (cutoff:3.500A) Processing helix chain 'S' and resid 41 through 61 removed outlier: 3.807A pdb=" N VAL S 50 " --> pdb=" O LEU S 46 " (cutoff:3.500A) Processing helix chain 'S' and resid 65 through 70 removed outlier: 4.360A pdb=" N LEU S 69 " --> pdb=" O ASP S 65 " (cutoff:3.500A) removed outlier: 5.747A 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: 3.988A pdb=" N LYS T 9 " --> pdb=" O GLU T 5 " (cutoff:3.500A) removed outlier: 4.532A 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: 4.102A pdb=" N VAL U 69 " --> pdb=" O GLN U 65 " (cutoff:3.500A) removed outlier: 5.166A 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: 3.813A pdb=" N ALA V 23 " --> pdb=" O ARG V 19 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N ASN V 24 " --> pdb=" O LEU V 20 " (cutoff:3.500A) Processing helix chain 'V' and resid 43 through 52 removed outlier: 4.288A pdb=" N VAL V 47 " --> pdb=" O ASP V 43 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N ALA V 52 " --> pdb=" O MET V 48 " (cutoff:3.500A) Processing helix chain 'V' and resid 53 through 59 removed outlier: 4.291A pdb=" N TYR V 57 " --> pdb=" O LYS V 53 " (cutoff:3.500A) Processing helix chain 'X' and resid 51 through 62 removed outlier: 4.816A 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: 4.584A pdb=" N LEU Y 6 " --> pdb=" O LYS Y 2 " (cutoff:3.500A) removed outlier: 5.006A 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: 4.059A pdb=" N LYS Y 44 " --> pdb=" O SER Y 40 " (cutoff:3.500A) removed outlier: 4.957A 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: 3.559A pdb=" N VAL Z 50 " --> pdb=" O MET Z 46 " (cutoff:3.500A) Processing helix chain '0' and resid 8 through 20 removed outlier: 4.869A pdb=" N HIS 0 18 " --> pdb=" O MET 0 14 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N ASP 0 19 " --> pdb=" O ARG 0 15 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ALA 0 20 " --> pdb=" O ARG 0 16 " (cutoff:3.500A) Processing helix chain '2' and resid 8 through 16 Processing helix chain '2' and resid 17 through 25 removed outlier: 3.632A pdb=" N ARG 2 21 " --> pdb=" O GLY 2 17 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N THR 2 24 " --> pdb=" O ALA 2 20 " (cutoff:3.500A) removed outlier: 4.967A 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: 3.764A pdb=" N LYS 3 11 " --> pdb=" O ARG 3 7 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ARG 3 12 " --> pdb=" O GLY 3 8 " (cutoff:3.500A) Processing helix chain '3' and resid 36 through 45 removed outlier: 3.876A pdb=" N ARG 3 44 " --> pdb=" O LYS 3 40 " (cutoff:3.500A) Proline residue: 3 45 - end of helix Processing helix chain '3' and resid 50 through 62 removed outlier: 4.598A pdb=" N GLY 3 55 " --> pdb=" O LYS 3 51 " (cutoff:3.500A) removed outlier: 5.211A 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: 3.646A pdb=" N ASP 5 7 " --> pdb=" O LEU 5 3 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS 5 20 " --> pdb=" O SER 5 16 " (cutoff:3.500A) Processing helix chain '5' and resid 33 through 48 removed outlier: 4.607A pdb=" N ARG 5 42 " --> pdb=" O MET 5 38 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA 5 48 " --> pdb=" O ALA 5 44 " (cutoff:3.500A) Processing helix chain '5' and resid 62 through 68 removed outlier: 4.084A pdb=" N GLY 5 66 " --> pdb=" O ARG 5 62 " (cutoff:3.500A) removed outlier: 3.713A 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: 4.454A pdb=" N ALA 5 75 " --> pdb=" O CYS 5 71 " (cutoff:3.500A) removed outlier: 4.978A 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: 3.905A pdb=" N GLU 5 98 " --> pdb=" O ARG 5 94 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N PHE 5 99 " --> pdb=" O LEU 5 95 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N ALA 5 100 " --> pdb=" O PHE 5 96 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N ALA 5 104 " --> pdb=" O ALA 5 100 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N LYS 5 105 " --> pdb=" O LYS 5 101 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N PHE 5 106 " --> pdb=" O ALA 5 102 " (cutoff:3.500A) Processing helix chain '5' and resid 109 through 114 removed outlier: 6.567A pdb=" N ALA 5 112 " --> pdb=" O LYS 5 109 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLU 5 114 " --> pdb=" O ALA 5 111 " (cutoff:3.500A) Processing helix chain 'b' and resid 42 through 63 removed outlier: 3.700A 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: 4.491A pdb=" N SER b 85 " --> pdb=" O ASP b 81 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N CYS b 86 " --> pdb=" O ALA b 82 " (cutoff:3.500A) Processing helix chain 'b' and resid 102 through 123 removed outlier: 3.934A pdb=" N VAL b 106 " --> pdb=" O ASN b 102 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLN b 108 " --> pdb=" O LYS b 104 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN b 121 " --> pdb=" O GLU b 117 " (cutoff:3.500A) removed outlier: 3.909A 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: 4.116A pdb=" N ILE b 172 " --> pdb=" O GLU b 168 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ASN b 177 " --> pdb=" O LYS b 173 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N LEU b 178 " --> pdb=" O GLU b 174 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N GLY b 179 " --> pdb=" O ALA b 175 " (cutoff:3.500A) Processing helix chain 'b' and resid 205 through 225 removed outlier: 3.844A pdb=" N VAL b 209 " --> pdb=" O ALA b 205 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N GLY b 223 " --> pdb=" O THR b 219 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ARG b 224 " --> pdb=" O VAL b 220 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N SER b 225 " --> pdb=" O ARG b 221 " (cutoff:3.500A) Processing helix chain 'b' and resid 148 through 153 removed outlier: 3.502A pdb=" N LYS b 151 " --> pdb=" O GLY b 148 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N ASP b 152 " --> pdb=" O GLY b 149 " (cutoff:3.500A) removed outlier: 3.603A 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: 3.756A pdb=" N ARG c 10 " --> pdb=" O PRO c 6 " (cutoff:3.500A) Processing helix chain 'c' and resid 24 through 47 removed outlier: 5.355A pdb=" N ALA c 29 " --> pdb=" O THR c 25 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N ASP c 30 " --> pdb=" O LYS c 26 " (cutoff:3.500A) Processing helix chain 'c' and resid 71 through 77 removed outlier: 3.726A pdb=" N VAL c 75 " --> pdb=" O ARG c 71 " (cutoff:3.500A) Processing helix chain 'c' and resid 80 through 94 removed outlier: 3.731A pdb=" N GLU c 84 " --> pdb=" O GLY c 80 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N ILE c 93 " --> pdb=" O VAL c 89 " (cutoff:3.500A) Processing helix chain 'c' and resid 111 through 126 removed outlier: 3.859A 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: 3.655A pdb=" N LEU d 10 " --> pdb=" O PRO d 6 " (cutoff:3.500A) removed outlier: 4.228A 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: 3.766A pdb=" N ARG d 80 " --> pdb=" O LYS d 76 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU d 81 " --> pdb=" O GLU d 77 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N LYS d 82 " --> pdb=" O ALA d 78 " (cutoff:3.500A) Processing helix chain 'd' and resid 84 through 96 removed outlier: 3.583A pdb=" N LEU d 90 " --> pdb=" O GLY d 86 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ARG d 96 " --> pdb=" O LEU d 92 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 105 Processing helix chain 'd' and resid 109 through 120 removed outlier: 4.400A pdb=" N LYS d 120 " --> pdb=" O LEU d 116 " (cutoff:3.500A) Processing helix chain 'd' and resid 151 through 165 removed outlier: 6.398A pdb=" N LYS d 155 " --> pdb=" O GLN d 151 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ALA d 157 " --> pdb=" O ARG d 153 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLU d 159 " --> pdb=" O LYS d 155 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU d 160 " --> pdb=" O ALA d 156 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ALA d 161 " --> pdb=" O ALA d 157 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLN d 163 " --> pdb=" O GLU d 159 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N GLU d 165 " --> pdb=" O ALA d 161 " (cutoff:3.500A) Processing helix chain 'd' and resid 195 through 205 removed outlier: 4.270A pdb=" N ILE d 199 " --> pdb=" O ASN d 195 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LYS d 205 " --> pdb=" O GLU d 201 " (cutoff:3.500A) Processing helix chain 'e' and resid 54 through 70 removed outlier: 4.067A pdb=" N GLU e 64 " --> pdb=" O GLN e 60 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LYS e 65 " --> pdb=" O LYS e 61 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N MET e 70 " --> pdb=" O ALA e 66 " (cutoff:3.500A) Processing helix chain 'e' and resid 108 through 118 removed outlier: 6.252A pdb=" N ALA e 112 " --> pdb=" O GLY e 108 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N VAL e 113 " --> pdb=" O ALA e 109 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N VAL e 116 " --> pdb=" O ALA e 112 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA e 117 " --> pdb=" O VAL e 113 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLY e 118 " --> pdb=" O LEU e 114 " (cutoff:3.500A) Processing helix chain 'e' and resid 131 through 147 removed outlier: 5.499A pdb=" N ASN e 147 " --> pdb=" O LEU e 143 " (cutoff:3.500A) Processing helix chain 'e' and resid 148 through 156 removed outlier: 3.523A pdb=" N ALA e 153 " --> pdb=" O PRO e 149 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N ALA e 154 " --> pdb=" O GLU e 150 " (cutoff:3.500A) removed outlier: 4.093A 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: 4.297A pdb=" N GLN f 17 " --> pdb=" O ASP f 13 " (cutoff:3.500A) removed outlier: 3.619A 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: 4.065A pdb=" N ASN f 81 " --> pdb=" O THR f 77 " (cutoff:3.500A) Processing helix chain 'g' and resid 19 through 30 removed outlier: 3.829A pdb=" N LEU g 29 " --> pdb=" O PHE g 25 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N MET g 30 " --> pdb=" O VAL g 26 " (cutoff:3.500A) Processing helix chain 'g' and resid 34 through 54 removed outlier: 3.901A pdb=" N ALA g 38 " --> pdb=" O LYS g 34 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG g 52 " --> pdb=" O THR g 48 " (cutoff:3.500A) Processing helix chain 'g' and resid 56 through 69 removed outlier: 3.743A pdb=" N PHE g 61 " --> pdb=" O GLU g 57 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LEU g 65 " --> pdb=" O PHE g 61 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLU g 66 " --> pdb=" O GLU g 62 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ASN g 67 " --> pdb=" O VAL g 63 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N VAL g 68 " --> pdb=" O ALA g 64 " (cutoff:3.500A) Processing helix chain 'g' and resid 91 through 111 removed outlier: 3.685A pdb=" N ALA g 97 " --> pdb=" O VAL g 93 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LYS g 109 " --> pdb=" O GLU g 105 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N ARG g 110 " --> pdb=" O ALA g 106 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N GLY g 111 " --> pdb=" O ALA g 107 " (cutoff:3.500A) Processing helix chain 'g' and resid 114 through 129 removed outlier: 3.879A pdb=" N GLU g 128 " --> pdb=" O SER g 124 " (cutoff:3.500A) Processing helix chain 'g' and resid 131 through 147 removed outlier: 3.798A pdb=" N LYS g 135 " --> pdb=" O GLY g 131 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N GLU g 145 " --> pdb=" O HIS g 141 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N ALA g 146 " --> pdb=" O ARG g 142 " (cutoff:3.500A) removed outlier: 4.060A 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: 3.757A pdb=" N GLN h 117 " --> pdb=" O ARG h 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 38 removed outlier: 3.753A 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: 5.560A pdb=" N LEU i 53 " --> pdb=" O GLN i 49 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N VAL i 54 " --> pdb=" O PRO i 50 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ASP i 55 " --> pdb=" O LEU i 51 " (cutoff:3.500A) Processing helix chain 'i' and resid 70 through 87 removed outlier: 5.842A pdb=" N MET i 87 " --> pdb=" O THR i 83 " (cutoff:3.500A) Processing helix chain 'i' and resid 92 through 101 removed outlier: 4.827A pdb=" N GLU i 96 " --> pdb=" O SER i 92 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LYS i 99 " --> pdb=" O SER i 95 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ALA i 100 " --> pdb=" O GLU i 96 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N GLY i 101 " --> pdb=" O LEU i 97 " (cutoff:3.500A) Processing helix chain 'j' and resid 14 through 31 removed outlier: 5.270A pdb=" N GLN j 20 " --> pdb=" O ARG j 16 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ALA j 29 " --> pdb=" O ILE j 25 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ARG j 31 " --> pdb=" O GLU j 27 " (cutoff:3.500A) Processing helix chain 'j' and resid 80 through 90 removed outlier: 3.778A pdb=" N ASP j 85 " --> pdb=" O GLU j 81 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ALA j 86 " --> pdb=" O LYS j 82 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N MET j 88 " --> pdb=" O VAL j 84 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N ARG j 89 " --> pdb=" O ASP j 85 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N LEU j 90 " --> pdb=" O ALA j 86 " (cutoff:3.500A) Processing helix chain 'k' and resid 45 through 50 removed outlier: 4.274A pdb=" N GLY k 50 " --> pdb=" O ALA k 46 " (cutoff:3.500A) Processing helix chain 'k' and resid 53 through 58 removed outlier: 4.509A pdb=" N SER k 57 " --> pdb=" O GLY k 53 " (cutoff:3.500A) removed outlier: 4.893A 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: 3.574A pdb=" N ASP k 71 " --> pdb=" O GLU k 67 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N ALA k 72 " --> pdb=" O ARG k 68 " (cutoff:3.500A) Processing helix chain 'k' and resid 91 through 103 removed outlier: 5.645A pdb=" N THR k 95 " --> pdb=" O GLY k 91 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ILE k 96 " --> pdb=" O ARG k 92 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N ARG k 97 " --> pdb=" O GLU k 93 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA k 98 " --> pdb=" O SER k 94 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ALA k 102 " --> pdb=" O ALA k 98 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N GLY k 103 " --> pdb=" O LEU k 99 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 10 removed outlier: 3.643A 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: 4.900A pdb=" N TYR l 116 " --> pdb=" O ALA l 112 " (cutoff:3.500A) removed outlier: 4.165A 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: 3.599A pdb=" N SER m 20 " --> pdb=" O ILE m 16 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N ILE m 21 " --> pdb=" O ALA m 17 " (cutoff:3.500A) Processing helix chain 'm' and resid 25 through 37 removed outlier: 3.967A pdb=" N SER m 29 " --> pdb=" O GLY m 25 " (cutoff:3.500A) Processing helix chain 'm' and resid 43 through 48 removed outlier: 5.118A pdb=" N SER m 48 " --> pdb=" O ILE m 44 " (cutoff:3.500A) Processing helix chain 'm' and resid 49 through 63 removed outlier: 4.530A pdb=" N THR m 54 " --> pdb=" O GLY m 50 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ALA m 60 " --> pdb=" O ARG m 56 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N LYS m 61 " --> pdb=" O ASP m 57 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N PHE m 62 " --> pdb=" O GLU m 58 " (cutoff:3.500A) removed outlier: 5.424A 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: 3.743A 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: 3.772A pdb=" N TRP n 42 " --> pdb=" O ASP n 38 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N GLN n 49 " --> pdb=" O VAL n 45 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N THR n 50 " --> pdb=" O LEU n 46 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LEU n 51 " --> pdb=" O LYS n 47 " (cutoff:3.500A) Processing helix chain 'n' and resid 56 through 61 removed outlier: 4.106A pdb=" N GLN n 60 " --> pdb=" O SER n 56 " (cutoff:3.500A) removed outlier: 6.022A 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: 4.552A pdb=" N GLY o 40 " --> pdb=" O ASN o 36 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N HIS o 41 " --> pdb=" O HIS o 37 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N GLU o 44 " --> pdb=" O GLY o 40 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N HIS o 45 " --> pdb=" O HIS o 41 " (cutoff:3.500A) removed outlier: 5.747A 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: 3.757A pdb=" N ILE p 57 " --> pdb=" O ASP p 53 " (cutoff:3.500A) Processing helix chain 'p' and resid 68 through 79 removed outlier: 3.810A pdb=" N ASN p 79 " --> pdb=" O ILE p 75 " (cutoff:3.500A) Processing helix chain 'r' and resid 11 through 16 removed outlier: 4.627A pdb=" N GLU r 15 " --> pdb=" O ARG r 11 " (cutoff:3.500A) 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: 4.483A pdb=" N TYR r 31 " --> pdb=" O THR r 27 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N ILE r 32 " --> pdb=" O LEU r 28 " (cutoff:3.500A) removed outlier: 5.498A pdb=" N THR r 33 " --> pdb=" O LYS r 29 " (cutoff:3.500A) Processing helix chain 'r' and resid 40 through 45 removed outlier: 3.879A pdb=" N THR r 44 " --> pdb=" O PRO r 40 " (cutoff:3.500A) removed outlier: 3.908A 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: 3.648A 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: 4.574A pdb=" N PHE s 73 " --> pdb=" O LYS s 69 " (cutoff:3.500A) removed outlier: 3.853A 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: 3.741A pdb=" N ILE t 11 " --> pdb=" O LYS t 7 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LYS t 18 " --> pdb=" O GLU t 14 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N HIS t 19 " --> pdb=" O LYS t 15 " (cutoff:3.500A) removed outlier: 4.604A 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: 4.115A pdb=" N GLY t 64 " --> pdb=" O GLN t 60 " (cutoff:3.500A) Processing helix chain 't' and resid 67 through 86 removed outlier: 6.394A pdb=" N ALA t 71 " --> pdb=" O HIS t 67 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N ALA t 72 " --> pdb=" O LYS t 68 " (cutoff:3.500A) Processing helix chain 'u' and resid 16 through 23 removed outlier: 4.153A pdb=" N ARG u 20 " --> pdb=" O ARG u 16 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER u 21 " --> pdb=" O ARG u 17 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N CYS u 22 " --> pdb=" O PHE u 18 " (cutoff:3.500A) Processing helix chain 'u' and resid 26 through 34 removed outlier: 5.135A pdb=" N GLU u 30 " --> pdb=" O GLY u 26 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N VAL u 31 " --> pdb=" O VAL u 27 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N ARG u 33 " --> pdb=" O ALA u 29 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N ARG u 34 " --> pdb=" O GLU u 30 " (cutoff:3.500A) Processing helix chain 'u' and resid 38 through 61 removed outlier: 3.619A pdb=" N THR u 42 " --> pdb=" O GLU u 38 " (cutoff:3.500A) Processing helix chain 'v' and resid 104 through 110 removed outlier: 3.660A pdb=" N GLU v 108 " --> pdb=" O ASP v 104 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ARG v 109 " --> pdb=" O PRO v 105 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N ASN v 110 " --> pdb=" O ASP v 106 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 104 through 110' Processing helix chain 'v' and resid 121 through 143 removed outlier: 3.512A pdb=" N ALA v 125 " --> pdb=" O GLY v 121 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU v 126 " --> pdb=" O ASP v 122 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA v 141 " --> pdb=" O ARG v 137 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ARG v 142 " --> pdb=" O TYR v 138 " (cutoff:3.500A) Processing helix chain 'v' and resid 170 through 176 removed outlier: 3.877A pdb=" N ARG v 174 " --> pdb=" O GLY v 170 " (cutoff:3.500A) Processing helix chain 'v' and resid 218 through 223 removed outlier: 5.406A pdb=" N ARG v 223 " --> pdb=" O PRO v 219 " (cutoff:3.500A) Processing helix chain 'v' and resid 234 through 240 removed outlier: 4.648A pdb=" N ASN v 238 " --> pdb=" O ALA v 234 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N THR v 239 " --> pdb=" O GLN v 235 " (cutoff:3.500A) Processing helix chain 'v' and resid 262 through 298 removed outlier: 3.529A pdb=" N ASN v 266 " --> pdb=" O SER v 262 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LYS v 269 " --> pdb=" O LYS v 265 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THR v 293 " --> pdb=" O ALA v 289 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ASN v 296 " --> pdb=" O SER v 292 " (cutoff:3.500A) Processing helix chain 'v' and resid 328 through 335 removed outlier: 5.826A pdb=" N VAL v 332 " --> pdb=" O ARG v 328 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N MET v 333 " --> pdb=" O LEU v 329 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N GLU v 334 " --> pdb=" O ASP v 330 " (cutoff:3.500A) removed outlier: 5.531A 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: 3.796A pdb=" N ALA v 350 " --> pdb=" O GLN v 346 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ASP v 351 " --> pdb=" O GLU v 347 " (cutoff:3.500A) Processing helix chain 'w' and resid 4 through 14 removed outlier: 3.735A pdb=" N LYS w 12 " --> pdb=" O GLN w 8 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG w 13 " --> pdb=" O GLU w 9 " (cutoff:3.500A) removed outlier: 5.498A pdb=" N ARG w 14 " --> pdb=" O VAL w 10 " (cutoff:3.500A) Processing helix chain 'w' and resid 25 through 38 removed outlier: 3.713A pdb=" N LEU w 35 " --> pdb=" O GLU w 31 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLY w 37 " --> pdb=" O VAL w 33 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N GLN w 38 " --> pdb=" O LEU w 34 " (cutoff:3.500A) Processing helix chain 'w' and resid 96 through 107 removed outlier: 3.882A pdb=" N TYR w 100 " --> pdb=" O SER w 96 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ARG w 101 " --> pdb=" O GLU w 97 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N THR w 104 " --> pdb=" O TYR w 100 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ALA w 105 " --> pdb=" O ARG w 101 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N VAL w 106 " --> pdb=" O THR w 102 " (cutoff:3.500A) removed outlier: 5.293A pdb=" N ASP w 107 " --> pdb=" O LEU w 103 " (cutoff:3.500A) Processing helix chain 'w' and resid 120 through 134 removed outlier: 4.177A pdb=" N LEU w 132 " --> pdb=" O GLU w 128 " (cutoff:3.500A) removed outlier: 4.345A 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: 4.309A pdb=" N PHE w 246 " --> pdb=" O ASP w 242 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LEU w 247 " --> pdb=" O LYS w 243 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ALA w 248 " --> pdb=" O GLU w 244 " (cutoff:3.500A) Processing helix chain 'w' and resid 262 through 275 removed outlier: 5.412A pdb=" N ASP w 266 " --> pdb=" O ASN w 262 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N HIS w 267 " --> pdb=" O PHE w 263 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N MET w 268 " --> pdb=" O GLY w 264 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU w 269 " --> pdb=" O VAL w 265 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N ASP w 270 " --> pdb=" O ASP w 266 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLY w 271 " --> pdb=" O HIS w 267 " (cutoff:3.500A) Processing helix chain 'w' and resid 409 through 422 removed outlier: 4.831A pdb=" N VAL w 417 " --> pdb=" O LEU w 413 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N GLU w 421 " --> pdb=" O VAL w 417 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N GLU w 422 " --> pdb=" O GLN w 418 " (cutoff:3.500A) Processing helix chain 'w' and resid 445 through 454 removed outlier: 4.353A pdb=" N LEU w 453 " --> pdb=" O VAL w 449 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N LYS w 454 " --> pdb=" O VAL w 450 " (cutoff:3.500A) Processing helix chain 'w' and resid 479 through 490 removed outlier: 6.879A pdb=" N GLU w 483 " --> pdb=" O ALA w 479 " (cutoff:3.500A) removed outlier: 5.637A pdb=" N GLU w 484 " --> pdb=" O LYS w 480 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N PHE w 485 " --> pdb=" O LYS w 481 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ASN w 489 " --> pdb=" O PHE w 485 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLU w 490 " --> pdb=" O LYS w 486 " (cutoff:3.500A) Processing helix chain 'w' and resid 507 through 518 removed outlier: 3.688A pdb=" N LEU w 511 " --> pdb=" O SER w 507 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N TYR w 518 " --> pdb=" O ALA w 514 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'C' and resid 79 through 82 removed outlier: 6.849A pdb=" N LEU C 92 " --> pdb=" O GLU C 78 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ILE C 73 " --> pdb=" O SER C 117 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N SER C 117 " --> pdb=" O ILE C 73 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N ASP C 113 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N ASN C 127 " --> pdb=" O LEU C 191 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'C' and resid 161 through 164 removed outlier: 3.521A pdb=" N GLN C 162 " --> pdb=" O ARG C 174 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N THR C 172 " --> pdb=" O VAL C 164 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LEU C 175 " --> pdb=" O GLU C 179 " (cutoff:3.500A) removed outlier: 4.569A 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: 5.581A pdb=" N ASN C 89 " --> pdb=" O ALA C 105 " (cutoff:3.500A) removed outlier: 4.752A 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: 4.329A 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: 4.547A pdb=" N VAL D 20 " --> pdb=" O THR D 16 " (cutoff:3.500A) removed outlier: 3.785A 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: 3.917A pdb=" N LEU D 40 " --> pdb=" O TYR D 45 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N TYR D 45 " --> pdb=" O LEU D 40 " (cutoff:3.500A) removed outlier: 6.536A 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: 5.640A pdb=" N ARG E 117 " --> pdb=" O ASP E 184 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL E 187 " --> pdb=" O LEU E 147 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ASP E 168 " --> pdb=" O VAL E 146 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'F' and resid 64 through 68 removed outlier: 3.559A pdb=" N LEU F 90 " --> pdb=" O ILE F 33 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE F 33 " --> pdb=" O LEU F 90 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LYS F 32 " --> pdb=" O THR F 156 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN F 36 " --> pdb=" O ASP F 152 " (cutoff:3.500A) removed outlier: 3.672A 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: 3.721A 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: 5.614A pdb=" N THR G 128 " --> pdb=" O LEU G 88 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'H' and resid 2 through 5 removed outlier: 5.202A pdb=" N GLN H 2 " --> pdb=" O ALA H 39 " (cutoff:3.500A) removed outlier: 3.823A 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: 7.073A 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: 3.800A pdb=" N LEU J 57 " --> pdb=" O VAL J 18 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'K' and resid 18 through 21 removed outlier: 3.616A pdb=" N THR K 6 " --> pdb=" O CYS K 21 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N ASN K 82 " --> pdb=" O MET K 7 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N GLY K 81 " --> pdb=" O LYS K 66 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N LYS K 66 " --> pdb=" O GLY K 81 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'K' and resid 68 through 71 removed outlier: 3.913A pdb=" N SER K 75 " --> pdb=" O ARG K 71 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'L' and resid 88 through 91 Processing sheet with id= 19, first strand: chain 'M' and resid 62 through 65 removed outlier: 3.932A pdb=" N TYR M 103 " --> pdb=" O LEU M 33 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N MET M 105 " --> pdb=" O PHE M 31 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N PHE M 31 " --> pdb=" O MET M 105 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N LEU M 33 " --> pdb=" O LEU M 102 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'M' and resid 71 through 74 removed outlier: 3.982A pdb=" N LYS M 71 " --> pdb=" O VAL M 93 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'M' and resid 30 through 36 removed outlier: 6.880A pdb=" N SER M 30 " --> pdb=" O LYS M 133 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N VAL M 131 " --> pdb=" O GLY M 32 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS M 34 " --> pdb=" O THR M 129 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N LYS M 127 " --> pdb=" O VAL M 36 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'N' and resid 33 through 37 removed outlier: 4.627A pdb=" N MET N 110 " --> pdb=" O CYS N 100 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'O' and resid 49 through 52 removed outlier: 3.526A pdb=" N VAL O 49 " --> pdb=" O VAL O 39 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ARG O 25 " --> pdb=" O ILE O 40 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N VAL O 28 " --> pdb=" O ASP O 93 " (cutoff:3.500A) Processing sheet with id= 24, 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= 25, first strand: chain 'P' and resid 56 through 63 removed outlier: 7.984A pdb=" N SER P 56 " --> pdb=" O THR P 75 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG P 71 " --> pdb=" O VAL P 60 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'R' and resid 11 through 15 removed outlier: 3.925A pdb=" N TYR R 2 " --> pdb=" O ALA R 42 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'R' and resid 19 through 24 removed outlier: 4.242A pdb=" N LYS R 24 " --> pdb=" O TRP R 92 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N TRP R 92 " --> pdb=" O LYS R 24 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ASP R 95 " --> pdb=" O VAL R 64 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N LYS R 60 " --> pdb=" O THR R 99 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'R' and resid 57 through 60 No H-bonds generated for sheet with id= 28 Processing sheet with id= 29, first strand: chain 'R' and resid 68 through 78 No H-bonds generated for sheet with id= 29 Processing sheet with id= 30, first strand: chain 'S' and resid 4 through 8 removed outlier: 4.898A pdb=" N THR S 100 " --> pdb=" O GLY S 79 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'T' and resid 12 through 15 removed outlier: 3.582A pdb=" N ALA T 13 " --> pdb=" O LYS T 33 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N VAL T 31 " --> pdb=" O HIS T 15 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N LYS T 81 " --> pdb=" O VAL T 34 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TRP T 80 " --> pdb=" O VAL T 63 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'U' and resid 39 through 44 No H-bonds generated for sheet with id= 32 Processing sheet with id= 33, first strand: chain 'U' and resid 81 through 86 removed outlier: 5.731A pdb=" N ARG U 81 " --> pdb=" O LYS U 96 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'V' and resid 69 through 72 removed outlier: 3.652A pdb=" N ARG V 9 " --> pdb=" O ALA V 39 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N ALA V 39 " --> pdb=" O ARG V 9 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ILE V 89 " --> pdb=" O PRO V 27 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'W' and resid 41 through 44 removed outlier: 6.803A pdb=" N ILE W 78 " --> pdb=" O GLY W 44 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'W' and resid 46 through 50 removed outlier: 7.087A pdb=" N ASN W 46 " --> pdb=" O LYS W 58 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N THR W 54 " --> pdb=" O GLY W 50 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'X' and resid 11 through 18 removed outlier: 4.161A pdb=" N THR X 24 " --> pdb=" O ASN X 16 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N SER X 18 " --> pdb=" O ASN X 22 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N ASN X 22 " --> pdb=" O SER X 18 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'X' and resid 33 through 39 Processing sheet with id= 39, first strand: chain 'Z' and resid 32 through 39 removed outlier: 4.333A pdb=" N HIS Z 33 " --> pdb=" O GLN Z 8 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N LYS Z 2 " --> pdb=" O ASP Z 39 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N LYS Z 5 " --> pdb=" O GLU Z 57 " (cutoff:3.500A) removed outlier: 7.755A pdb=" N MET Z 53 " --> pdb=" O THR Z 9 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain '1' and resid 7 through 11 Processing sheet with id= 41, first strand: chain '1' and resid 33 through 36 removed outlier: 6.423A pdb=" N LEU 1 33 " --> pdb=" O GLU 1 50 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N GLU 1 50 " --> pdb=" O LEU 1 33 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain '3' and resid 21 through 24 No H-bonds generated for sheet with id= 42 Processing sheet with id= 43, first strand: chain '4' and resid 14 through 19 removed outlier: 6.226A pdb=" N ILE 4 23 " --> pdb=" O GLN 4 37 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLN 4 37 " --> pdb=" O ILE 4 23 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N VAL 4 25 " --> pdb=" O GLN 4 35 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'b' and resid 29 through 33 removed outlier: 7.548A pdb=" N PHE b 29 " --> pdb=" O ASN b 41 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N ASN b 41 " --> pdb=" O PHE b 29 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ILE b 39 " --> pdb=" O PHE b 31 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N VAL b 37 " --> pdb=" O ALA b 33 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'b' and resid 66 through 70 removed outlier: 3.683A pdb=" N LEU b 160 " --> pdb=" O PRO b 181 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N PHE b 183 " --> pdb=" O LEU b 160 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N VAL b 162 " --> pdb=" O PHE b 183 " (cutoff:3.500A) removed outlier: 5.760A pdb=" N PHE b 197 " --> pdb=" O VAL b 182 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA b 184 " --> pdb=" O PHE b 197 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'c' and resid 53 through 58 removed outlier: 3.807A pdb=" N ILE c 63 " --> pdb=" O PRO c 97 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN c 99 " --> pdb=" O ILE c 63 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'c' and resid 164 through 169 removed outlier: 3.882A pdb=" N GLY c 147 " --> pdb=" O PHE c 202 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLY c 193 " --> pdb=" O THR c 190 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N VAL c 199 " --> pdb=" O ASN c 184 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASN c 184 " --> pdb=" O VAL c 199 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N ASP c 180 " --> pdb=" O LYS c 203 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'd' and resid 139 through 143 removed outlier: 3.985A pdb=" N ASP d 140 " --> pdb=" O PHE d 181 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N GLU d 178 " --> pdb=" O ASP d 173 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N TRP d 169 " --> pdb=" O LYS d 182 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'e' and resid 16 through 23 removed outlier: 3.907A pdb=" N ALA e 16 " --> pdb=" O LEU e 35 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N ILE e 29 " --> pdb=" O LYS e 22 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N GLY e 50 " --> pdb=" O ALA e 34 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'e' and resid 82 through 87 removed outlier: 7.228A pdb=" N HIS e 82 " --> pdb=" O PRO e 97 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N VAL e 84 " --> pdb=" O MET e 95 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N MET e 95 " --> pdb=" O VAL e 84 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N VAL e 93 " --> pdb=" O GLY e 86 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'f' and resid 43 through 47 removed outlier: 6.313A pdb=" N LEU f 47 " --> pdb=" O HIS f 55 " (cutoff:3.500A) removed outlier: 8.166A pdb=" N HIS f 55 " --> pdb=" O LEU f 47 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N ILE f 6 " --> pdb=" O MET f 62 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N HIS f 3 " --> pdb=" O THR f 92 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU f 5 " --> pdb=" O MET f 90 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N ARG f 86 " --> pdb=" O MET f 9 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'g' and resid 72 through 76 No H-bonds generated for sheet with id= 52 Processing sheet with id= 53, first strand: chain 'h' and resid 22 through 27 removed outlier: 6.760A pdb=" N ALA h 22 " --> pdb=" O LEU h 62 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N GLU h 51 " --> pdb=" O GLU h 57 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLU h 59 " --> pdb=" O LYS h 49 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS h 49 " --> pdb=" O GLU h 59 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'h' and resid 73 through 76 removed outlier: 3.627A pdb=" N ILE h 100 " --> pdb=" O VAL h 128 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'i' and resid 4 through 10 removed outlier: 4.633A pdb=" N GLY i 9 " --> pdb=" O ALA i 16 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'j' and resid 42 through 52 removed outlier: 5.155A pdb=" N LEU j 71 " --> pdb=" O PRO j 43 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N ILE j 8 " --> pdb=" O VAL j 74 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'k' and resid 29 through 34 Processing sheet with id= 58, first strand: chain 'l' and resid 34 through 40 removed outlier: 4.563A pdb=" N ARG l 35 " --> pdb=" O ARG l 53 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N LYS l 50 " --> pdb=" O ILE l 66 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N PHE l 60 " --> pdb=" O LEU l 56 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'l' and resid 80 through 84 removed outlier: 4.907A pdb=" N LEU l 80 " --> pdb=" O VAL l 97 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N ARG l 93 " --> pdb=" O GLY l 84 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'p' and resid 4 through 10 removed outlier: 5.834A pdb=" N GLN p 18 " --> pdb=" O ALA p 7 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'q' and resid 6 through 10 removed outlier: 3.871A pdb=" N GLY q 9 " --> pdb=" O VAL q 58 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N GLU q 59 " --> pdb=" O VAL q 75 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'q' and resid 18 through 29 removed outlier: 5.788A pdb=" N LYS q 18 " --> pdb=" O ASP q 47 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ASP q 47 " --> pdb=" O LYS q 18 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 's' and resid 29 through 33 removed outlier: 4.228A pdb=" N LEU s 30 " --> pdb=" O THR s 47 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N HIS s 51 " --> pdb=" O THR s 32 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ILE s 48 " --> pdb=" O VAL s 59 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'v' and resid 145 through 149 removed outlier: 3.848A pdb=" N ARG v 145 " --> pdb=" O CYS v 167 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N CYS v 167 " --> pdb=" O ARG v 145 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N ILE v 163 " --> pdb=" O MET v 149 " (cutoff:3.500A) removed outlier: 7.817A pdb=" N LYS v 160 " --> pdb=" O ALA v 117 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N ALA v 200 " --> pdb=" O GLY v 118 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'v' and resid 224 through 227 Processing sheet with id= 66, first strand: chain 'v' and resid 150 through 153 removed outlier: 3.548A pdb=" N GLU v 161 " --> pdb=" O SER v 152 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'w' and resid 72 through 76 removed outlier: 4.184A pdb=" N SER w 73 " --> pdb=" O ASP w 88 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LEU w 87 " --> pdb=" O PHE w 16 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ILE w 18 " --> pdb=" O LEU w 87 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N THR w 89 " --> pdb=" O ILE w 18 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N SER w 20 " --> pdb=" O THR w 89 " (cutoff:3.500A) removed outlier: 5.094A pdb=" N ALA w 17 " --> pdb=" O CYS w 108 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N LEU w 110 " --> pdb=" O ALA w 17 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE w 113 " --> pdb=" O PHE w 140 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'w' and resid 180 through 185 removed outlier: 6.487A pdb=" N LYS w 180 " --> pdb=" O TYR w 193 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N GLU w 189 " --> pdb=" O HIS w 184 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'w' and resid 281 through 284 removed outlier: 3.671A pdb=" N ARG w 282 " --> pdb=" O VAL w 289 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ARG w 287 " --> pdb=" O THR w 284 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'w' and resid 315 through 318 removed outlier: 5.513A pdb=" N ALA w 316 " --> pdb=" O GLY w 366 " (cutoff:3.500A) removed outlier: 5.917A pdb=" N MET w 318 " --> pdb=" O ILE w 364 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N ILE w 364 " --> pdb=" O MET w 318 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'w' and resid 328 through 334 removed outlier: 4.498A pdb=" N MET w 329 " --> pdb=" O ILE w 342 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILE w 342 " --> pdb=" O MET w 329 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'w' and resid 425 through 429 removed outlier: 3.682A pdb=" N GLN w 426 " --> pdb=" O GLY w 439 " (cutoff:3.500A) 1859 hydrogen bonds defined for protein. 5496 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3672 hydrogen bonds 5818 hydrogen bond angles 0 basepair planarities 1449 basepair parallelities 2581 stacking parallelities Total time for adding SS restraints: 244.79 Time building geometry restraints manager: 67.35 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: 23326 1.33 - 1.46: 68965 1.46 - 1.58: 62182 1.58 - 1.70: 9272 1.70 - 1.82: 321 Bond restraints: 164066 Sorted by residual: bond pdb=" C GLU v 191 " pdb=" N SER v 192 " ideal model delta sigma weight residual 1.335 1.742 -0.407 1.38e-02 5.25e+03 8.70e+02 bond pdb=" C LEU v 329 " pdb=" N ASP v 330 " ideal model delta sigma weight residual 1.332 1.719 -0.387 1.36e-02 5.41e+03 8.09e+02 bond pdb=" O3' A A1913 " pdb=" P C A1914 " ideal model delta sigma weight residual 1.607 1.210 0.397 1.50e-02 4.44e+03 7.02e+02 bond pdb=" O3' A x 36 " pdb=" P U x 37 " ideal model delta sigma weight residual 1.607 1.465 0.142 1.50e-02 4.44e+03 8.93e+01 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 7.06e+01 ... (remaining 164061 not shown) Histogram of bond angle deviations from ideal: 79.50 - 94.41: 5 94.41 - 109.32: 62623 109.32 - 124.23: 161053 124.23 - 139.14: 20839 139.14 - 154.05: 4 Bond angle restraints: 244524 Sorted by residual: angle pdb=" C3' A A1913 " pdb=" O3' A A1913 " pdb=" P C A1914 " ideal model delta sigma weight residual 120.20 154.05 -33.85 1.50e+00 4.44e-01 5.09e+02 angle pdb=" O GLU v 191 " pdb=" C GLU v 191 " pdb=" N SER v 192 " ideal model delta sigma weight residual 122.96 151.02 -28.06 1.26e+00 6.30e-01 4.96e+02 angle pdb=" CA GLU v 191 " pdb=" C GLU v 191 " pdb=" N SER v 192 " ideal model delta sigma weight residual 116.43 86.01 30.42 1.37e+00 5.33e-01 4.93e+02 angle pdb=" O3' A A1912 " pdb=" P A A1913 " pdb=" O5' A A1913 " ideal model delta sigma weight residual 104.00 79.50 24.50 1.50e+00 4.44e-01 2.67e+02 angle pdb=" C GLU v 191 " pdb=" N SER v 192 " pdb=" CA SER v 192 " ideal model delta sigma weight residual 120.31 96.08 24.23 1.52e+00 4.33e-01 2.54e+02 ... (remaining 244519 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.96: 93257 35.96 - 71.93: 10387 71.93 - 107.89: 1220 107.89 - 143.86: 30 143.86 - 179.82: 39 Dihedral angle restraints: 104933 sinusoidal: 85994 harmonic: 18939 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 -119.17 -60.83 0 5.00e+00 4.00e-02 1.48e+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 -122.30 -57.70 0 5.00e+00 4.00e-02 1.33e+02 ... (remaining 104930 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.200: 31042 0.200 - 0.400: 72 0.400 - 0.600: 2 0.600 - 0.800: 0 0.800 - 1.001: 1 Chirality restraints: 31117 Sorted by residual: chirality pdb=" C3' A x 74 " pdb=" C4' A x 74 " pdb=" O3' A x 74 " pdb=" C2' A x 74 " both_signs ideal model delta sigma weight residual False -2.48 -1.48 -1.00 2.00e-01 2.50e+01 2.50e+01 chirality pdb=" C4' C x 76 " pdb=" C5' C x 76 " pdb=" O4' C x 76 " pdb=" C3' C x 76 " both_signs ideal model delta sigma weight residual False -2.50 -2.07 -0.43 2.00e-01 2.50e+01 4.63e+00 chirality pdb=" C1' G x 20 " pdb=" O4' G x 20 " pdb=" C2' G x 20 " pdb=" N9 G x 20 " both_signs ideal model delta sigma weight residual False 2.44 2.03 0.41 2.00e-01 2.50e+01 4.23e+00 ... (remaining 31114 not shown) Planarity restraints: 13782 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU v 329 " 0.052 2.00e-02 2.50e+03 8.61e-02 7.41e+01 pdb=" C LEU v 329 " -0.149 2.00e-02 2.50e+03 pdb=" O LEU v 329 " 0.055 2.00e-02 2.50e+03 pdb=" N ASP v 330 " 0.042 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' C x 76 " -0.077 2.00e-02 2.50e+03 3.54e-02 2.81e+01 pdb=" N1 C x 76 " 0.030 2.00e-02 2.50e+03 pdb=" C2 C x 76 " 0.016 2.00e-02 2.50e+03 pdb=" O2 C x 76 " 0.025 2.00e-02 2.50e+03 pdb=" N3 C x 76 " -0.006 2.00e-02 2.50e+03 pdb=" C4 C x 76 " -0.008 2.00e-02 2.50e+03 pdb=" N4 C x 76 " -0.039 2.00e-02 2.50e+03 pdb=" C5 C x 76 " 0.021 2.00e-02 2.50e+03 pdb=" C6 C x 76 " 0.039 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR q 69 " 0.026 2.00e-02 2.50e+03 5.12e-02 2.62e+01 pdb=" C THR q 69 " -0.089 2.00e-02 2.50e+03 pdb=" O THR q 69 " 0.033 2.00e-02 2.50e+03 pdb=" N LYS q 70 " 0.030 2.00e-02 2.50e+03 ... (remaining 13779 not shown) Histogram of nonbonded interaction distances: 1.32 - 2.04: 17 2.04 - 2.75: 20066 2.75 - 3.47: 191074 3.47 - 4.18: 478520 4.18 - 4.90: 643663 Nonbonded interactions: 1333340 Sorted by model distance: nonbonded pdb=" C6 A a1410 " pdb=" N2 G a1491 " model vdw 1.322 3.340 nonbonded pdb=" OG1 THR v 309 " pdb=" O THR v 318 " model vdw 1.569 2.440 nonbonded pdb=" OE2 GLU v 191 " pdb=" NE2 HIS v 197 " model vdw 1.577 2.520 nonbonded pdb=" NH2 ARG v 183 " pdb=" OD1 ASP v 305 " model vdw 1.697 2.520 nonbonded pdb=" N2 G A2253 " pdb=" O2 C x 75 " model vdw 1.698 2.520 ... (remaining 1333335 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.660 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.140 Extract box with map and model: 15.450 Check model and map are aligned: 1.720 Set scattering table: 1.030 Process input model: 556.950 Find NCS groups from input model: 3.070 Set up NCS constraints: 0.360 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.130 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 584.550 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8225 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.407 164066 Z= 0.227 Angle : 0.815 33.848 244524 Z= 0.432 Chirality : 0.038 1.001 31117 Planarity : 0.006 0.086 13782 Dihedral : 22.402 179.824 92715 Min Nonbonded Distance : 1.322 Molprobity Statistics. All-atom Clashscore : 6.07 Ramachandran Plot: Outliers : 0.41 % Allowed : 8.37 % Favored : 91.22 % Rotamer: Outliers : 0.20 % Allowed : 2.50 % Favored : 97.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.43 % Twisted General : 0.44 % 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: -4.08 (0.08), residues: 6535 helix: -2.80 (0.08), residues: 1956 sheet: -2.18 (0.14), residues: 1084 loop : -2.87 (0.08), residues: 3495 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP C 212 HIS 0.014 0.001 HIS z 15 PHE 0.041 0.002 PHE u 36 TYR 0.032 0.002 TYR f 49 ARG 0.012 0.001 ARG n 12 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3354 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 3343 time to evaluate : 6.712 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 15 VAL cc_start: 0.9089 (t) cc_final: 0.8692 (p) REVERT: C 20 ASN cc_start: 0.9282 (t0) cc_final: 0.8944 (t0) REVERT: C 29 PHE cc_start: 0.9071 (t80) cc_final: 0.8541 (t80) REVERT: C 52 HIS cc_start: 0.7657 (m-70) cc_final: 0.6581 (m-70) REVERT: C 57 HIS cc_start: 0.8411 (t-90) cc_final: 0.7407 (t70) REVERT: C 89 ASN cc_start: 0.9092 (m110) cc_final: 0.8674 (m-40) REVERT: C 97 ASP cc_start: 0.8173 (p0) cc_final: 0.6801 (p0) REVERT: C 113 ASP cc_start: 0.7499 (m-30) cc_final: 0.7040 (m-30) REVERT: C 115 ILE cc_start: 0.9389 (pt) cc_final: 0.8779 (pt) REVERT: C 128 THR cc_start: 0.8712 (m) cc_final: 0.8267 (m) REVERT: C 129 LEU cc_start: 0.8599 (pt) cc_final: 0.7708 (tt) REVERT: C 179 GLU cc_start: 0.8126 (tt0) cc_final: 0.7647 (tt0) REVERT: C 213 ARG cc_start: 0.9212 (ttm-80) cc_final: 0.8948 (mtt90) REVERT: C 229 HIS cc_start: 0.7947 (t-90) cc_final: 0.7115 (t-90) REVERT: C 238 ASN cc_start: 0.8917 (m-40) cc_final: 0.8602 (m-40) REVERT: C 243 PRO cc_start: 0.9293 (Cg_exo) cc_final: 0.9007 (Cg_endo) REVERT: D 36 GLN cc_start: 0.8679 (tt0) cc_final: 0.8240 (tm-30) REVERT: D 42 ASN cc_start: 0.8559 (m110) cc_final: 0.8081 (p0) REVERT: D 46 ARG cc_start: 0.7981 (ptm160) cc_final: 0.7703 (ptm-80) REVERT: D 64 GLU cc_start: 0.9436 (mt-10) cc_final: 0.9145 (mt-10) REVERT: D 70 LYS cc_start: 0.9617 (tptt) cc_final: 0.9156 (mmmm) REVERT: D 82 PHE cc_start: 0.8799 (m-80) cc_final: 0.8559 (m-80) REVERT: D 90 PHE cc_start: 0.8815 (m-80) cc_final: 0.8425 (m-80) REVERT: D 94 GLN cc_start: 0.9439 (tt0) cc_final: 0.8452 (tm-30) REVERT: D 108 ASP cc_start: 0.8303 (m-30) cc_final: 0.8071 (m-30) REVERT: D 126 ASN cc_start: 0.9182 (m-40) cc_final: 0.8619 (m-40) REVERT: D 181 ASP cc_start: 0.9097 (t0) cc_final: 0.8237 (t0) REVERT: E 53 THR cc_start: 0.9503 (m) cc_final: 0.9249 (p) REVERT: E 78 TRP cc_start: 0.7606 (m100) cc_final: 0.7249 (m100) REVERT: E 83 VAL cc_start: 0.9177 (t) cc_final: 0.8827 (t) REVERT: E 101 TYR cc_start: 0.9579 (t80) cc_final: 0.9361 (t80) REVERT: E 115 GLN cc_start: 0.9323 (mm-40) cc_final: 0.8912 (mm110) REVERT: E 149 ILE cc_start: 0.9183 (tp) cc_final: 0.8830 (tp) REVERT: E 159 LEU cc_start: 0.8886 (mt) cc_final: 0.8544 (mt) REVERT: E 164 LEU cc_start: 0.9280 (mp) cc_final: 0.9039 (tt) REVERT: E 167 VAL cc_start: 0.9616 (t) cc_final: 0.9208 (t) REVERT: E 171 ASP cc_start: 0.8913 (t70) cc_final: 0.8096 (t0) REVERT: E 179 SER cc_start: 0.9188 (m) cc_final: 0.8872 (p) REVERT: E 186 VAL cc_start: 0.9423 (t) cc_final: 0.9133 (p) REVERT: E 189 THR cc_start: 0.9553 (m) cc_final: 0.9187 (p) REVERT: E 194 LYS cc_start: 0.9569 (tptt) cc_final: 0.9299 (tptp) REVERT: E 200 LEU cc_start: 0.9204 (mp) cc_final: 0.8720 (mm) REVERT: F 28 PRO cc_start: 0.7399 (Cg_exo) cc_final: 0.6835 (Cg_endo) REVERT: F 41 GLU cc_start: 0.9573 (mm-30) cc_final: 0.9149 (mp0) REVERT: F 157 THR cc_start: 0.8755 (p) cc_final: 0.8486 (t) REVERT: G 7 PRO cc_start: 0.8050 (Cg_exo) cc_final: 0.7792 (Cg_endo) REVERT: G 57 TYR cc_start: 0.7930 (m-80) cc_final: 0.7395 (m-10) REVERT: G 70 LEU cc_start: 0.9198 (mt) cc_final: 0.8962 (mt) REVERT: G 76 ILE cc_start: 0.9791 (mm) cc_final: 0.9484 (tp) REVERT: G 148 ARG cc_start: 0.9467 (ttt-90) cc_final: 0.8965 (tpt-90) REVERT: G 154 GLU cc_start: 0.8961 (tt0) cc_final: 0.8746 (tt0) REVERT: G 161 VAL cc_start: 0.9275 (t) cc_final: 0.8872 (p) REVERT: H 25 TYR cc_start: 0.9426 (t80) cc_final: 0.8716 (t80) REVERT: H 33 GLN cc_start: 0.9091 (mt0) cc_final: 0.8529 (mt0) REVERT: H 35 LYS cc_start: 0.9218 (mmtt) cc_final: 0.8975 (mmmt) REVERT: H 112 LYS cc_start: 0.8173 (ttpp) cc_final: 0.7865 (tttt) REVERT: H 114 GLU cc_start: 0.8485 (mp0) cc_final: 0.8172 (mp0) REVERT: H 121 VAL cc_start: 0.9145 (m) cc_final: 0.8844 (p) REVERT: J 5 THR cc_start: 0.8685 (m) cc_final: 0.8483 (t) REVERT: J 14 ASP cc_start: 0.8272 (t70) cc_final: 0.7928 (t70) REVERT: J 19 ASP cc_start: 0.8198 (t70) cc_final: 0.7123 (t0) REVERT: J 36 LEU cc_start: 0.9676 (mt) cc_final: 0.9458 (mt) REVERT: J 37 ARG cc_start: 0.8979 (ttt90) cc_final: 0.8636 (ttp80) REVERT: J 39 LYS cc_start: 0.9061 (mtpp) cc_final: 0.8587 (mttt) REVERT: J 57 LEU cc_start: 0.9335 (pp) cc_final: 0.9088 (mt) REVERT: J 67 ASN cc_start: 0.8683 (m-40) cc_final: 0.8219 (t0) REVERT: J 74 TYR cc_start: 0.8768 (m-80) cc_final: 0.8540 (m-80) REVERT: J 92 MET cc_start: 0.9411 (tpp) cc_final: 0.9064 (mmm) REVERT: J 96 ARG cc_start: 0.9045 (mmm160) cc_final: 0.8810 (mmm160) REVERT: J 106 LYS cc_start: 0.9729 (ttmm) cc_final: 0.9456 (ttmm) REVERT: J 114 LEU cc_start: 0.9627 (tp) cc_final: 0.9315 (tt) REVERT: J 118 MET cc_start: 0.9076 (ptp) cc_final: 0.8866 (ptm) REVERT: K 2 ILE cc_start: 0.8910 (mm) cc_final: 0.8505 (tp) REVERT: K 6 THR cc_start: 0.9085 (m) cc_final: 0.8392 (m) REVERT: K 7 MET cc_start: 0.8859 (mmt) cc_final: 0.8443 (mmp) REVERT: K 14 SER cc_start: 0.9225 (p) cc_final: 0.8343 (m) REVERT: K 19 VAL cc_start: 0.8800 (m) cc_final: 0.8069 (m) REVERT: K 20 MET cc_start: 0.9020 (ttp) cc_final: 0.8622 (ttt) REVERT: K 44 LYS cc_start: 0.9572 (mmmt) cc_final: 0.9296 (mmtm) REVERT: K 54 LYS cc_start: 0.9448 (ttpt) cc_final: 0.9147 (tptp) REVERT: K 85 VAL cc_start: 0.9672 (t) cc_final: 0.9368 (p) REVERT: K 95 ILE cc_start: 0.8460 (mt) cc_final: 0.7937 (mt) REVERT: K 112 PHE cc_start: 0.9201 (m-80) cc_final: 0.8926 (m-80) REVERT: L 6 LEU cc_start: 0.9447 (mt) cc_final: 0.9177 (mp) REVERT: L 25 SER cc_start: 0.9109 (t) cc_final: 0.8873 (p) REVERT: L 39 LYS cc_start: 0.9280 (mtpt) cc_final: 0.9064 (ttpp) REVERT: L 63 LYS cc_start: 0.8887 (ptpt) cc_final: 0.8643 (mtmm) REVERT: L 64 PHE cc_start: 0.9011 (p90) cc_final: 0.8283 (p90) REVERT: L 67 THR cc_start: 0.9581 (m) cc_final: 0.8998 (p) REVERT: L 111 ILE cc_start: 0.8918 (mp) cc_final: 0.8515 (tp) REVERT: M 12 MET cc_start: 0.8114 (ptm) cc_final: 0.7669 (ptm) REVERT: M 65 ILE cc_start: 0.9513 (mt) cc_final: 0.9296 (tp) REVERT: M 84 LYS cc_start: 0.9047 (mmtp) cc_final: 0.8728 (mmtt) REVERT: M 91 TYR cc_start: 0.8448 (p90) cc_final: 0.8213 (p90) REVERT: M 103 TYR cc_start: 0.8666 (m-80) cc_final: 0.8415 (m-10) REVERT: M 108 VAL cc_start: 0.8856 (m) cc_final: 0.8105 (t) REVERT: M 128 THR cc_start: 0.8833 (p) cc_final: 0.8553 (t) REVERT: M 129 THR cc_start: 0.9354 (t) cc_final: 0.9027 (p) REVERT: N 20 MET cc_start: 0.9245 (ptm) cc_final: 0.8696 (ptp) REVERT: N 24 MET cc_start: 0.9205 (ttp) cc_final: 0.8835 (tpp) REVERT: N 47 VAL cc_start: 0.9496 (t) cc_final: 0.9283 (t) REVERT: N 50 PRO cc_start: 0.9829 (Cg_exo) cc_final: 0.9594 (Cg_endo) REVERT: N 107 ASN cc_start: 0.9390 (t0) cc_final: 0.9107 (t0) REVERT: O 92 PHE cc_start: 0.9129 (t80) cc_final: 0.8242 (t80) REVERT: P 24 THR cc_start: 0.9032 (m) cc_final: 0.8730 (m) REVERT: P 26 GLU cc_start: 0.9093 (tm-30) cc_final: 0.8793 (tp30) REVERT: P 52 ARG cc_start: 0.7984 (mmt-90) cc_final: 0.7365 (mpt180) REVERT: P 55 HIS cc_start: 0.8958 (m-70) cc_final: 0.8216 (m90) REVERT: P 58 PHE cc_start: 0.9322 (p90) cc_final: 0.9029 (p90) REVERT: P 96 LEU cc_start: 0.9353 (mt) cc_final: 0.9105 (mt) REVERT: Q 2 ARG cc_start: 0.8946 (ttt-90) cc_final: 0.8387 (mtt180) REVERT: Q 24 TYR cc_start: 0.8698 (t80) cc_final: 0.8230 (t80) REVERT: Q 35 PHE cc_start: 0.9249 (t80) cc_final: 0.8730 (t80) REVERT: Q 39 ILE cc_start: 0.9731 (mt) cc_final: 0.9498 (mt) REVERT: Q 44 TYR cc_start: 0.8562 (m-10) cc_final: 0.8173 (m-80) REVERT: Q 51 GLN cc_start: 0.8928 (mt0) cc_final: 0.8717 (tt0) REVERT: Q 58 GLN cc_start: 0.9029 (pt0) cc_final: 0.8771 (pp30) REVERT: Q 71 ASN cc_start: 0.8255 (m110) cc_final: 0.7680 (p0) REVERT: Q 76 SER cc_start: 0.9149 (p) cc_final: 0.8588 (t) REVERT: Q 90 ASP cc_start: 0.7383 (p0) cc_final: 0.6037 (p0) REVERT: Q 97 ILE cc_start: 0.9399 (mt) cc_final: 0.9193 (mm) REVERT: Q 105 PHE cc_start: 0.9540 (t80) cc_final: 0.9009 (t80) REVERT: Q 109 VAL cc_start: 0.9759 (t) cc_final: 0.9377 (t) REVERT: Q 111 LYS cc_start: 0.9496 (tptm) cc_final: 0.8980 (tppp) REVERT: R 2 TYR cc_start: 0.8711 (p90) cc_final: 0.8356 (p90) REVERT: R 5 PHE cc_start: 0.8904 (p90) cc_final: 0.8700 (p90) REVERT: R 10 LYS cc_start: 0.8972 (ptpp) cc_final: 0.8694 (mttp) REVERT: R 11 GLN cc_start: 0.8820 (mp10) cc_final: 0.8264 (mp10) REVERT: R 15 SER cc_start: 0.9377 (m) cc_final: 0.8902 (p) REVERT: R 60 LYS cc_start: 0.9627 (mtmm) cc_final: 0.9319 (pttm) REVERT: R 72 VAL cc_start: 0.9154 (t) cc_final: 0.8799 (p) REVERT: S 6 LYS cc_start: 0.8872 (ptpt) cc_final: 0.8595 (mtmm) REVERT: S 31 GLN cc_start: 0.9477 (mt0) cc_final: 0.9223 (mt0) REVERT: S 48 LYS cc_start: 0.9496 (tttt) cc_final: 0.9222 (ttmt) REVERT: S 49 LYS cc_start: 0.9623 (ttmt) cc_final: 0.9250 (tppp) REVERT: S 53 SER cc_start: 0.9110 (t) cc_final: 0.8217 (p) REVERT: S 76 VAL cc_start: 0.9595 (t) cc_final: 0.9245 (t) REVERT: S 77 ASP cc_start: 0.9241 (p0) cc_final: 0.8867 (p0) REVERT: S 109 ASP cc_start: 0.9352 (p0) cc_final: 0.9141 (p0) REVERT: T 9 LYS cc_start: 0.9252 (mtpt) cc_final: 0.8840 (mmtp) REVERT: T 21 SER cc_start: 0.9631 (m) cc_final: 0.9282 (p) REVERT: T 25 GLU cc_start: 0.8700 (pt0) cc_final: 0.8481 (pp20) REVERT: T 39 THR cc_start: 0.8252 (p) cc_final: 0.7866 (t) REVERT: T 48 GLN cc_start: 0.8671 (mm110) cc_final: 0.8340 (mm-40) REVERT: T 68 LYS cc_start: 0.9042 (mmtm) cc_final: 0.8722 (mmtm) REVERT: U 59 GLU cc_start: 0.8821 (tp30) cc_final: 0.8595 (mm-30) REVERT: U 65 GLN cc_start: 0.9376 (mm110) cc_final: 0.9082 (mm110) REVERT: U 87 GLU cc_start: 0.8679 (mt-10) cc_final: 0.8411 (mt-10) REVERT: V 10 LYS cc_start: 0.9174 (ptpp) cc_final: 0.8974 (ptpp) REVERT: V 29 ILE cc_start: 0.9316 (tt) cc_final: 0.8879 (pt) REVERT: V 31 TYR cc_start: 0.7933 (p90) cc_final: 0.7708 (p90) REVERT: V 44 HIS cc_start: 0.8822 (t-90) cc_final: 0.7967 (t70) REVERT: V 66 ASP cc_start: 0.8179 (m-30) cc_final: 0.7514 (p0) REVERT: V 92 VAL cc_start: 0.9437 (t) cc_final: 0.8924 (m) REVERT: W 19 VAL cc_start: 0.9438 (t) cc_final: 0.9002 (p) REVERT: W 35 ARG cc_start: 0.8238 (mmm-85) cc_final: 0.6860 (mtt90) REVERT: W 40 LYS cc_start: 0.9425 (mttt) cc_final: 0.9199 (mmtm) REVERT: W 64 LYS cc_start: 0.8859 (tptm) cc_final: 0.8475 (tppt) REVERT: W 74 LYS cc_start: 0.9605 (mptt) cc_final: 0.9267 (tppt) REVERT: X 24 THR cc_start: 0.9421 (m) cc_final: 0.8889 (p) REVERT: X 37 PHE cc_start: 0.8231 (m-10) cc_final: 0.7974 (m-10) REVERT: X 39 VAL cc_start: 0.9617 (t) cc_final: 0.9384 (p) REVERT: X 44 ARG cc_start: 0.8913 (ptt90) cc_final: 0.8673 (ptt90) REVERT: X 48 LEU cc_start: 0.8910 (mt) cc_final: 0.8623 (mt) REVERT: Y 26 PHE cc_start: 0.8965 (t80) cc_final: 0.8460 (t80) REVERT: Y 40 SER cc_start: 0.8566 (p) cc_final: 0.8168 (t) REVERT: Y 48 ARG cc_start: 0.8676 (mmt90) cc_final: 0.8393 (mmt-90) REVERT: Y 58 ASN cc_start: 0.9132 (t0) cc_final: 0.8835 (p0) REVERT: Z 4 ILE cc_start: 0.9115 (tt) cc_final: 0.8722 (mp) REVERT: Z 18 LYS cc_start: 0.8896 (mtpp) cc_final: 0.8680 (mtpp) REVERT: Z 39 ASP cc_start: 0.8834 (t0) cc_final: 0.7706 (p0) REVERT: 0 3 GLN cc_start: 0.8204 (pt0) cc_final: 0.7981 (pt0) REVERT: 0 42 ILE cc_start: 0.9630 (pt) cc_final: 0.9302 (tt) REVERT: 1 6 GLU cc_start: 0.8625 (pt0) cc_final: 0.7985 (pm20) REVERT: 1 19 PHE cc_start: 0.9203 (p90) cc_final: 0.8916 (p90) REVERT: 1 38 PHE cc_start: 0.7642 (t80) cc_final: 0.7235 (t80) REVERT: 1 39 ASP cc_start: 0.9352 (t0) cc_final: 0.8912 (t0) REVERT: 1 46 VAL cc_start: 0.9423 (t) cc_final: 0.9032 (p) REVERT: 1 47 ILE cc_start: 0.9512 (mp) cc_final: 0.9251 (tp) REVERT: 2 8 SER cc_start: 0.9244 (t) cc_final: 0.8808 (p) REVERT: 2 13 ASN cc_start: 0.9003 (m-40) cc_final: 0.8068 (t0) REVERT: 2 26 ASN cc_start: 0.9403 (m-40) cc_final: 0.9159 (m110) REVERT: 2 28 ARG cc_start: 0.9369 (mtm-85) cc_final: 0.9102 (mpp80) REVERT: 2 29 GLN cc_start: 0.8886 (mt0) cc_final: 0.8379 (mt0) REVERT: 3 12 ARG cc_start: 0.7986 (mtt90) cc_final: 0.7717 (mtt180) REVERT: 4 2 LYS cc_start: 0.9020 (mmtm) cc_final: 0.8719 (mmtp) REVERT: 4 16 ILE cc_start: 0.9424 (mm) cc_final: 0.9092 (mt) REVERT: 4 18 LYS cc_start: 0.9342 (tttt) cc_final: 0.9016 (tptm) REVERT: 4 22 VAL cc_start: 0.8889 (t) cc_final: 0.8640 (t) REVERT: 4 32 LYS cc_start: 0.9278 (mtpt) cc_final: 0.8848 (mtpt) REVERT: 4 34 LYS cc_start: 0.9423 (ttpt) cc_final: 0.8999 (tmmt) REVERT: 5 1 MET cc_start: 0.2807 (tpt) cc_final: 0.1258 (tpt) REVERT: b 55 GLU cc_start: 0.9419 (mm-30) cc_final: 0.9002 (mm-30) REVERT: b 56 LEU cc_start: 0.9560 (mt) cc_final: 0.9077 (tt) REVERT: b 69 VAL cc_start: 0.8649 (t) cc_final: 0.8435 (t) REVERT: b 136 ARG cc_start: 0.9202 (mmm-85) cc_final: 0.8974 (ttm110) REVERT: b 172 ILE cc_start: 0.9265 (mt) cc_final: 0.8837 (mp) REVERT: b 173 LYS cc_start: 0.8021 (tttt) cc_final: 0.7621 (tptp) REVERT: b 177 ASN cc_start: 0.8589 (m-40) cc_final: 0.7876 (m110) REVERT: b 202 ASN cc_start: 0.6876 (OUTLIER) cc_final: 0.6511 (t0) REVERT: b 206 ILE cc_start: 0.9207 (pt) cc_final: 0.8868 (mp) REVERT: c 5 HIS cc_start: 0.8774 (t-90) cc_final: 0.8448 (t70) REVERT: c 18 ASN cc_start: 0.9236 (m-40) cc_final: 0.8492 (m-40) REVERT: c 24 ASN cc_start: 0.8012 (t0) cc_final: 0.7670 (t0) REVERT: c 25 THR cc_start: 0.8522 (t) cc_final: 0.8064 (t) REVERT: c 107 LYS cc_start: 0.9489 (mttt) cc_final: 0.9238 (mmmt) REVERT: c 114 LEU cc_start: 0.9369 (mt) cc_final: 0.9121 (mt) REVERT: c 122 GLN cc_start: 0.9253 (mt0) cc_final: 0.8980 (mt0) REVERT: c 134 LYS cc_start: 0.9462 (tttt) cc_final: 0.9103 (mmmt) REVERT: c 138 GLN cc_start: 0.9301 (mt0) cc_final: 0.9070 (pt0) REVERT: c 149 LYS cc_start: 0.9373 (tmmt) cc_final: 0.9173 (ptmm) REVERT: c 180 ASP cc_start: 0.8497 (t70) cc_final: 0.8197 (t70) REVERT: c 198 LYS cc_start: 0.9027 (ptpt) cc_final: 0.7994 (ptpt) REVERT: d 56 GLU cc_start: 0.9020 (tp30) cc_final: 0.8621 (tp30) REVERT: d 57 LYS cc_start: 0.9265 (ttpp) cc_final: 0.8843 (tmtt) REVERT: d 58 GLN cc_start: 0.8608 (mm110) cc_final: 0.7181 (mm-40) REVERT: d 75 TYR cc_start: 0.9471 (t80) cc_final: 0.9099 (t80) REVERT: d 77 GLU cc_start: 0.9233 (tp30) cc_final: 0.8436 (tp30) REVERT: d 81 LEU cc_start: 0.9168 (mt) cc_final: 0.8907 (mm) REVERT: d 104 MET cc_start: 0.8388 (mmt) cc_final: 0.8023 (mmm) REVERT: d 112 GLU cc_start: 0.8827 (tt0) cc_final: 0.8595 (tp30) REVERT: d 118 SER cc_start: 0.9479 (t) cc_final: 0.8884 (p) REVERT: d 130 ASN cc_start: 0.8801 (m-40) cc_final: 0.8103 (t0) REVERT: d 140 ASP cc_start: 0.7615 (m-30) cc_final: 0.6498 (m-30) REVERT: d 155 LYS cc_start: 0.9287 (mmmt) cc_final: 0.9004 (mtmt) REVERT: d 173 ASP cc_start: 0.9212 (t70) cc_final: 0.8292 (p0) REVERT: d 177 MET cc_start: 0.8043 (mpm) cc_final: 0.7428 (mpm) REVERT: d 180 THR cc_start: 0.8734 (m) cc_final: 0.8215 (m) REVERT: d 186 GLU cc_start: 0.8744 (tp30) cc_final: 0.8189 (tp30) REVERT: d 195 ASN cc_start: 0.8021 (t0) cc_final: 0.7277 (t0) REVERT: d 198 LEU cc_start: 0.9080 (mt) cc_final: 0.8781 (mm) REVERT: d 201 GLU cc_start: 0.8446 (mt-10) cc_final: 0.7891 (mt-10) REVERT: e 15 ILE cc_start: 0.9017 (mp) cc_final: 0.8645 (mp) REVERT: e 30 PHE cc_start: 0.8604 (m-80) cc_final: 0.8078 (m-80) REVERT: e 35 LEU cc_start: 0.8993 (tp) cc_final: 0.8722 (tt) REVERT: e 51 LYS cc_start: 0.8892 (ptmt) cc_final: 0.8604 (ptmt) REVERT: e 53 ARG cc_start: 0.8697 (tpp80) cc_final: 0.8395 (tpp80) REVERT: e 95 MET cc_start: 0.8983 (ptm) cc_final: 0.8596 (ppp) REVERT: e 115 GLU cc_start: 0.8300 (pt0) cc_final: 0.7780 (pt0) REVERT: e 123 LEU cc_start: 0.7976 (mt) cc_final: 0.7736 (mt) REVERT: e 130 THR cc_start: 0.8957 (t) cc_final: 0.8741 (t) REVERT: e 131 ASN cc_start: 0.7292 (t0) cc_final: 0.6837 (t0) REVERT: e 137 ARG cc_start: 0.9131 (mtp85) cc_final: 0.8607 (mtp85) REVERT: e 147 ASN cc_start: 0.9165 (p0) cc_final: 0.8364 (p0) REVERT: f 21 MET cc_start: 0.9392 (mtp) cc_final: 0.8976 (tpp) REVERT: f 30 THR cc_start: 0.9288 (m) cc_final: 0.9073 (p) REVERT: f 49 TYR cc_start: 0.8799 (p90) cc_final: 0.8300 (p90) REVERT: f 59 TYR cc_start: 0.8584 (m-10) cc_final: 0.8293 (m-10) REVERT: f 70 VAL cc_start: 0.9218 (t) cc_final: 0.8487 (p) REVERT: g 30 MET cc_start: 0.8273 (ttp) cc_final: 0.7798 (ttp) REVERT: g 40 SER cc_start: 0.9362 (m) cc_final: 0.9099 (p) REVERT: g 61 PHE cc_start: 0.8670 (t80) cc_final: 0.8197 (t80) REVERT: g 75 LYS cc_start: 0.8163 (pttp) cc_final: 0.7904 (ptmt) REVERT: g 105 GLU cc_start: 0.9214 (tp30) cc_final: 0.8482 (tp30) REVERT: g 125 ASP cc_start: 0.8800 (m-30) cc_final: 0.8351 (t0) REVERT: g 138 GLU cc_start: 0.9473 (mm-30) cc_final: 0.8986 (mm-30) REVERT: h 21 LYS cc_start: 0.8552 (mtpp) cc_final: 0.8252 (mttp) REVERT: h 32 LYS cc_start: 0.9605 (mmtp) cc_final: 0.9303 (mmmm) REVERT: h 37 ASN cc_start: 0.9411 (t0) cc_final: 0.9180 (t0) REVERT: h 44 PHE cc_start: 0.9087 (m-80) cc_final: 0.8376 (m-80) REVERT: h 74 ILE cc_start: 0.8909 (tt) cc_final: 0.8659 (tt) REVERT: h 94 VAL cc_start: 0.9322 (t) cc_final: 0.8995 (t) REVERT: h 98 LEU cc_start: 0.8734 (pp) cc_final: 0.8463 (pp) REVERT: h 104 SER cc_start: 0.9229 (t) cc_final: 0.9014 (p) REVERT: h 126 CYS cc_start: 0.8886 (p) cc_final: 0.8655 (p) REVERT: i 12 LYS cc_start: 0.7963 (ttmt) cc_final: 0.7635 (ttpp) REVERT: i 19 PHE cc_start: 0.7845 (m-80) cc_final: 0.7279 (m-80) REVERT: i 45 MET cc_start: 0.8427 (ptp) cc_final: 0.8085 (ppp) REVERT: i 47 VAL cc_start: 0.8805 (m) cc_final: 0.8590 (m) REVERT: i 53 LEU cc_start: 0.7604 (mp) cc_final: 0.7131 (pt) REVERT: i 63 TYR cc_start: 0.8616 (t80) cc_final: 0.7736 (t80) REVERT: i 110 VAL cc_start: 0.8410 (m) cc_final: 0.8047 (p) REVERT: i 125 GLN cc_start: 0.8607 (tp40) cc_final: 0.8399 (tp-100) REVERT: j 42 LEU cc_start: 0.8155 (mt) cc_final: 0.7490 (mt) REVERT: j 50 THR cc_start: 0.9525 (m) cc_final: 0.9115 (t) REVERT: j 65 TYR cc_start: 0.8417 (m-80) cc_final: 0.7767 (m-10) REVERT: j 97 ASP cc_start: 0.9211 (t70) cc_final: 0.8906 (t0) REVERT: k 14 GLN cc_start: 0.9103 (tp-100) cc_final: 0.8747 (mm-40) REVERT: k 19 VAL cc_start: 0.9505 (t) cc_final: 0.8937 (t) REVERT: k 60 PHE cc_start: 0.9232 (t80) cc_final: 0.8822 (t80) REVERT: k 64 VAL cc_start: 0.9229 (p) cc_final: 0.8667 (p) REVERT: k 76 TYR cc_start: 0.8807 (m-80) cc_final: 0.8421 (m-10) REVERT: l 8 ARG cc_start: 0.8711 (mtt90) cc_final: 0.8447 (mtt90) REVERT: l 32 VAL cc_start: 0.8518 (t) cc_final: 0.7639 (t) REVERT: l 37 TYR cc_start: 0.9364 (p90) cc_final: 0.9009 (p90) REVERT: l 58 ASN cc_start: 0.8939 (p0) cc_final: 0.8734 (p0) REVERT: l 106 VAL cc_start: 0.9427 (t) cc_final: 0.9027 (m) REVERT: l 111 GLN cc_start: 0.8884 (mt0) cc_final: 0.8635 (mt0) REVERT: n 3 GLN cc_start: 0.8763 (mm110) cc_final: 0.8298 (mp10) REVERT: n 4 SER cc_start: 0.8878 (p) cc_final: 0.8436 (t) REVERT: n 47 LYS cc_start: 0.9614 (mttt) cc_final: 0.9242 (mtmm) REVERT: n 53 ARG cc_start: 0.7273 (tpp80) cc_final: 0.6671 (tpp80) REVERT: n 54 ASP cc_start: 0.8900 (m-30) cc_final: 0.8552 (m-30) REVERT: o 39 GLN cc_start: 0.8706 (mm-40) cc_final: 0.8283 (mm-40) REVERT: o 48 ASP cc_start: 0.8014 (t0) cc_final: 0.7170 (t0) REVERT: o 58 MET cc_start: 0.8934 (ptm) cc_final: 0.8696 (ptp) REVERT: p 4 ILE cc_start: 0.9289 (mt) cc_final: 0.9037 (mm) REVERT: p 12 LYS cc_start: 0.8822 (ttpt) cc_final: 0.8514 (tttp) REVERT: p 16 PHE cc_start: 0.9036 (t80) cc_final: 0.8706 (t80) REVERT: p 35 ARG cc_start: 0.9121 (ptm-80) cc_final: 0.8775 (ttt180) REVERT: p 39 PHE cc_start: 0.9128 (t80) cc_final: 0.8864 (t80) REVERT: p 67 ILE cc_start: 0.9454 (mp) cc_final: 0.9250 (tp) REVERT: p 70 ARG cc_start: 0.8935 (mmm-85) cc_final: 0.8440 (mmt90) REVERT: p 78 VAL cc_start: 0.8263 (p) cc_final: 0.8029 (p) REVERT: q 18 LYS cc_start: 0.8830 (ttmm) cc_final: 0.8628 (ttpt) REVERT: q 20 ILE cc_start: 0.9219 (tt) cc_final: 0.8896 (mt) REVERT: q 24 ILE cc_start: 0.9039 (mt) cc_final: 0.8726 (mp) REVERT: q 29 LYS cc_start: 0.9415 (ttpp) cc_final: 0.8971 (ttpp) REVERT: q 37 ILE cc_start: 0.8876 (mt) cc_final: 0.8640 (mt) REVERT: q 56 ASP cc_start: 0.7229 (p0) cc_final: 0.6743 (p0) REVERT: r 41 SER cc_start: 0.8599 (p) cc_final: 0.8342 (t) REVERT: r 46 THR cc_start: 0.7998 (p) cc_final: 0.7697 (p) REVERT: s 11 ASP cc_start: 0.7574 (m-30) cc_final: 0.7149 (m-30) REVERT: s 19 GLU cc_start: 0.9136 (mm-30) cc_final: 0.8877 (tp30) REVERT: s 39 ILE cc_start: 0.8964 (mt) cc_final: 0.8524 (mm) REVERT: s 43 MET cc_start: 0.9141 (mtp) cc_final: 0.8804 (mtp) REVERT: s 47 THR cc_start: 0.8862 (p) cc_final: 0.8622 (p) REVERT: s 60 PHE cc_start: 0.9278 (t80) cc_final: 0.9066 (t80) REVERT: s 61 VAL cc_start: 0.9148 (t) cc_final: 0.8462 (t) REVERT: s 69 LYS cc_start: 0.8514 (mttm) cc_final: 0.8296 (mttt) REVERT: t 8 LYS cc_start: 0.8655 (ttpt) cc_final: 0.8228 (tttp) REVERT: t 69 ASN cc_start: 0.8886 (m110) cc_final: 0.8234 (m-40) REVERT: t 81 GLN cc_start: 0.9298 (mm110) cc_final: 0.9046 (mm110) REVERT: t 84 LYS cc_start: 0.9494 (ttpt) cc_final: 0.9193 (ptmm) REVERT: u 28 LEU cc_start: 0.9615 (tt) cc_final: 0.9364 (tt) REVERT: u 33 ARG cc_start: 0.8200 (ptm-80) cc_final: 0.7649 (ptm160) REVERT: u 34 ARG cc_start: 0.8172 (mmt180) cc_final: 0.7795 (ptp-110) REVERT: u 38 GLU cc_start: 0.8320 (tp30) cc_final: 0.8012 (tp30) REVERT: v 110 ASN cc_start: 0.7755 (m-40) cc_final: 0.7357 (m110) REVERT: v 114 GLU cc_start: 0.9046 (mt-10) cc_final: 0.8719 (mt-10) REVERT: v 138 TYR cc_start: 0.8630 (t80) cc_final: 0.7775 (t80) REVERT: v 205 VAL cc_start: 0.9192 (t) cc_final: 0.8910 (t) REVERT: v 214 LEU cc_start: 0.8139 (OUTLIER) cc_final: 0.7281 (tm) REVERT: v 225 ASP cc_start: 0.8532 (m-30) cc_final: 0.8242 (p0) REVERT: v 248 HIS cc_start: 0.8795 (t-90) cc_final: 0.8577 (t-90) REVERT: v 279 HIS cc_start: 0.8939 (t70) cc_final: 0.8654 (t70) REVERT: v 322 ILE cc_start: 0.7737 (mt) cc_final: 0.6732 (mt) REVERT: v 327 TYR cc_start: 0.8387 (m-80) cc_final: 0.8053 (m-80) REVERT: v 328 ARG cc_start: 0.8976 (mtt180) cc_final: 0.8587 (mtt90) REVERT: v 329 LEU cc_start: 0.8718 (mt) cc_final: 0.8290 (pp) REVERT: v 333 MET cc_start: 0.8411 (mmm) cc_final: 0.7981 (mmm) REVERT: w 14 ARG cc_start: 0.6687 (mtt90) cc_final: 0.5888 (mtm-85) REVERT: w 23 ASP cc_start: 0.8800 (m-30) cc_final: 0.8482 (t0) REVERT: w 94 ASP cc_start: 0.7102 (m-30) cc_final: 0.6625 (m-30) REVERT: w 98 ASP cc_start: 0.9060 (m-30) cc_final: 0.8755 (t0) REVERT: w 126 LEU cc_start: 0.9534 (mt) cc_final: 0.9189 (pp) REVERT: w 127 MET cc_start: 0.9364 (mmm) cc_final: 0.8710 (mmm) REVERT: w 152 MET cc_start: 0.8811 (mpm) cc_final: 0.8088 (ppp) REVERT: w 178 LEU cc_start: 0.9412 (mt) cc_final: 0.9051 (tp) REVERT: w 191 TYR cc_start: 0.8407 (m-80) cc_final: 0.8000 (m-80) REVERT: w 290 GLU cc_start: 0.9439 (mt-10) cc_final: 0.9126 (mp0) REVERT: w 303 ILE cc_start: 0.8351 (mt) cc_final: 0.7812 (mm) REVERT: w 410 LYS cc_start: 0.9265 (mmmm) cc_final: 0.8646 (pttt) REVERT: w 443 VAL cc_start: 0.8945 (t) cc_final: 0.8555 (t) REVERT: w 504 ILE cc_start: 0.5618 (OUTLIER) cc_final: 0.5112 (mt) outliers start: 11 outliers final: 1 residues processed: 3349 average time/residue: 1.5399 time to fit residues: 8619.6915 Evaluate side-chains 2261 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2257 time to evaluate : 6.295 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain w residue 504 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1101 random chunks: chunk 929 optimal weight: 20.0000 chunk 834 optimal weight: 3.9990 chunk 463 optimal weight: 20.0000 chunk 285 optimal weight: 20.0000 chunk 562 optimal weight: 4.9990 chunk 445 optimal weight: 9.9990 chunk 862 optimal weight: 0.6980 chunk 333 optimal weight: 7.9990 chunk 524 optimal weight: 10.0000 chunk 642 optimal weight: 20.0000 chunk 999 optimal weight: 4.9990 overall best weight: 4.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 36 ASN C 85 ASN C 89 ASN C 238 ASN C 242 HIS D 150 GLN D 167 ASN D 173 GLN E 62 GLN E 156 ASN F 22 ASN ** F 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 40 HIS ** K 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 98 GLN ** P 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 11 GLN P 55 HIS Q 43 GLN ** R 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 GLN R 91 GLN S 57 ASN T 15 HIS U 53 GLN V 12 GLN V 78 GLN ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 72 ASN Y 25 GLN ** Y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 58 ASN Z 19 HIS ** 0 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 18 HIS ** 1 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 35 GLN 5 88 HIS b 23 ASN b 145 ASN c 31 ASN d 70 GLN ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 60 GLN ** e 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 55 HIS g 129 ASN h 3 GLN h 75 GLN i 4 GLN i 80 HIS ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 58 ASN j 70 HIS k 21 HIS k 23 HIS ** m 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 49 GLN n 60 GLN o 36 ASN o 37 HIS o 45 HIS p 9 HIS ** p 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 8 GLN r 51 GLN r 73 HIS s 68 HIS ** t 2 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 182 HIS v 263 GLN ** v 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 184 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 267 HIS ** w 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 489 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 510 ASN ** z 15 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8403 moved from start: 0.2639 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.120 164066 Z= 0.223 Angle : 0.634 12.655 244524 Z= 0.327 Chirality : 0.035 0.285 31117 Planarity : 0.006 0.072 13782 Dihedral : 23.501 178.212 79777 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 17.46 Ramachandran Plot: Outliers : 0.29 % Allowed : 8.26 % Favored : 91.45 % Rotamer: Outliers : 5.36 % Allowed : 21.29 % Favored : 73.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.31 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.70 (0.09), residues: 6535 helix: -0.89 (0.11), residues: 2014 sheet: -1.66 (0.15), residues: 1078 loop : -2.44 (0.09), residues: 3443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP C 212 HIS 0.015 0.002 HIS w 311 PHE 0.028 0.002 PHE b 89 TYR 0.039 0.003 TYR b 212 ARG 0.016 0.001 ARG 4 12 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2708 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 2418 time to evaluate : 6.966 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: C 15 VAL cc_start: 0.9148 (t) cc_final: 0.8746 (p) REVERT: C 29 PHE cc_start: 0.9239 (t80) cc_final: 0.8638 (t80) REVERT: C 32 LEU cc_start: 0.9510 (mp) cc_final: 0.9282 (mm) REVERT: C 57 HIS cc_start: 0.8278 (t-90) cc_final: 0.7622 (t-90) REVERT: C 59 GLN cc_start: 0.8915 (mt0) cc_final: 0.8326 (mt0) REVERT: C 78 GLU cc_start: 0.8019 (tt0) cc_final: 0.7604 (mm-30) REVERT: C 81 GLU cc_start: 0.8490 (mm-30) cc_final: 0.7403 (mt-10) REVERT: C 82 TYR cc_start: 0.8095 (t80) cc_final: 0.7847 (t80) REVERT: C 89 ASN cc_start: 0.9376 (m-40) cc_final: 0.9172 (m110) REVERT: C 94 LEU cc_start: 0.9344 (tt) cc_final: 0.8072 (tt) REVERT: C 97 ASP cc_start: 0.7893 (p0) cc_final: 0.5867 (p0) REVERT: C 113 ASP cc_start: 0.7590 (m-30) cc_final: 0.7382 (m-30) REVERT: C 152 GLN cc_start: 0.8266 (mm-40) cc_final: 0.7870 (mm-40) REVERT: C 163 ILE cc_start: 0.9109 (mp) cc_final: 0.8861 (pt) REVERT: C 179 GLU cc_start: 0.8154 (tt0) cc_final: 0.7901 (tt0) REVERT: C 196 ASN cc_start: 0.8322 (t0) cc_final: 0.8023 (t0) REVERT: C 229 HIS cc_start: 0.8222 (t-90) cc_final: 0.7449 (t-90) REVERT: C 243 PRO cc_start: 0.9164 (Cg_exo) cc_final: 0.8953 (Cg_endo) REVERT: D 28 GLU cc_start: 0.8679 (tm-30) cc_final: 0.8318 (tm-30) REVERT: D 30 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8530 (mm-30) REVERT: D 36 GLN cc_start: 0.8827 (tt0) cc_final: 0.8438 (tm-30) REVERT: D 45 TYR cc_start: 0.7977 (p90) cc_final: 0.7668 (p90) REVERT: D 82 PHE cc_start: 0.8857 (m-80) cc_final: 0.8575 (m-80) REVERT: D 90 PHE cc_start: 0.9030 (m-80) cc_final: 0.8448 (m-80) REVERT: D 94 GLN cc_start: 0.9574 (tt0) cc_final: 0.8425 (tm-30) REVERT: D 108 ASP cc_start: 0.8267 (m-30) cc_final: 0.7984 (m-30) REVERT: D 121 THR cc_start: 0.9480 (OUTLIER) cc_final: 0.9257 (t) REVERT: D 126 ASN cc_start: 0.9235 (m-40) cc_final: 0.8615 (m-40) REVERT: E 1 MET cc_start: 0.8650 (mmm) cc_final: 0.7038 (mmm) REVERT: E 58 LYS cc_start: 0.8867 (mtpp) cc_final: 0.8448 (tttt) REVERT: E 74 LYS cc_start: 0.9376 (mtmt) cc_final: 0.9100 (mttt) REVERT: E 115 GLN cc_start: 0.9355 (mm-40) cc_final: 0.9026 (mm110) REVERT: F 78 ILE cc_start: 0.8584 (tp) cc_final: 0.8153 (pt) REVERT: F 82 TYR cc_start: 0.8806 (t80) cc_final: 0.8553 (t80) REVERT: F 176 PHE cc_start: 0.6975 (m-10) cc_final: 0.6607 (m-80) REVERT: G 84 LYS cc_start: 0.9633 (mmmt) cc_final: 0.9403 (mmtp) REVERT: G 100 ASN cc_start: 0.9162 (p0) cc_final: 0.8913 (p0) REVERT: G 114 HIS cc_start: 0.8924 (t70) cc_final: 0.8678 (t-90) REVERT: G 123 GLU cc_start: 0.8747 (tp30) cc_final: 0.8460 (tp30) REVERT: G 136 ASP cc_start: 0.8629 (t0) cc_final: 0.8415 (t0) REVERT: G 148 ARG cc_start: 0.9524 (ttt-90) cc_final: 0.9052 (tpt-90) REVERT: G 154 GLU cc_start: 0.8924 (tt0) cc_final: 0.8546 (pt0) REVERT: H 22 LYS cc_start: 0.9245 (mtpp) cc_final: 0.8934 (mtmm) REVERT: H 25 TYR cc_start: 0.9377 (t80) cc_final: 0.8839 (t80) REVERT: H 33 GLN cc_start: 0.9202 (mt0) cc_final: 0.8567 (mt0) REVERT: H 35 LYS cc_start: 0.9217 (mmtt) cc_final: 0.8718 (mmmt) REVERT: H 83 LYS cc_start: 0.8250 (OUTLIER) cc_final: 0.8012 (pptt) REVERT: H 114 GLU cc_start: 0.8500 (mp0) cc_final: 0.8226 (mp0) REVERT: H 121 VAL cc_start: 0.9154 (m) cc_final: 0.8922 (p) REVERT: J 14 ASP cc_start: 0.8149 (t70) cc_final: 0.7868 (t70) REVERT: J 19 ASP cc_start: 0.7617 (t70) cc_final: 0.7324 (t0) REVERT: J 37 ARG cc_start: 0.9049 (ttt90) cc_final: 0.8686 (ttp80) REVERT: J 57 LEU cc_start: 0.9369 (pp) cc_final: 0.8932 (mt) REVERT: J 67 ASN cc_start: 0.8648 (m-40) cc_final: 0.7917 (t0) REVERT: J 86 GLN cc_start: 0.9290 (pt0) cc_final: 0.8942 (pp30) REVERT: J 92 MET cc_start: 0.9498 (tpp) cc_final: 0.9177 (mmm) REVERT: J 106 LYS cc_start: 0.9784 (ttmm) cc_final: 0.9521 (ttmm) REVERT: K 1 MET cc_start: 0.8651 (mmm) cc_final: 0.8425 (mmt) REVERT: K 6 THR cc_start: 0.8794 (m) cc_final: 0.8474 (m) REVERT: K 7 MET cc_start: 0.9054 (mmt) cc_final: 0.8437 (mmp) REVERT: K 13 ASN cc_start: 0.9089 (p0) cc_final: 0.8874 (p0) REVERT: K 14 SER cc_start: 0.9144 (p) cc_final: 0.8687 (m) REVERT: K 17 ARG cc_start: 0.9102 (tpp80) cc_final: 0.8849 (tpp80) REVERT: K 19 VAL cc_start: 0.9141 (m) cc_final: 0.8251 (p) REVERT: K 20 MET cc_start: 0.9059 (ttp) cc_final: 0.8717 (ttt) REVERT: K 25 LEU cc_start: 0.8708 (mt) cc_final: 0.8342 (mt) REVERT: K 38 ILE cc_start: 0.9212 (mm) cc_final: 0.8949 (mm) REVERT: K 44 LYS cc_start: 0.9589 (mmmt) cc_final: 0.9303 (mmtm) REVERT: K 54 LYS cc_start: 0.9520 (ttpt) cc_final: 0.9163 (tptp) REVERT: K 111 LYS cc_start: 0.9323 (ptpt) cc_final: 0.9085 (ttpp) REVERT: L 25 SER cc_start: 0.9243 (t) cc_final: 0.8917 (p) REVERT: L 38 GLN cc_start: 0.9387 (tp40) cc_final: 0.9012 (tp40) REVERT: L 57 LEU cc_start: 0.8985 (tp) cc_final: 0.8770 (tp) REVERT: L 67 THR cc_start: 0.9505 (m) cc_final: 0.8971 (p) REVERT: L 111 ILE cc_start: 0.9053 (mp) cc_final: 0.8680 (tp) REVERT: M 17 ASN cc_start: 0.7795 (t0) cc_final: 0.6513 (t0) REVERT: M 45 GLN cc_start: 0.9573 (mt0) cc_final: 0.9045 (mp10) REVERT: M 65 ILE cc_start: 0.9589 (mt) cc_final: 0.9354 (tp) REVERT: M 95 LEU cc_start: 0.9342 (mt) cc_final: 0.9107 (mt) REVERT: M 97 GLN cc_start: 0.9307 (mp10) cc_final: 0.8869 (mm-40) REVERT: M 104 GLU cc_start: 0.8151 (mt-10) cc_final: 0.7704 (tt0) REVERT: M 108 VAL cc_start: 0.8782 (m) cc_final: 0.8516 (p) REVERT: M 110 GLU cc_start: 0.8620 (tm-30) cc_final: 0.8386 (tm-30) REVERT: M 128 THR cc_start: 0.9136 (p) cc_final: 0.8836 (t) REVERT: M 129 THR cc_start: 0.9395 (t) cc_final: 0.9158 (p) REVERT: N 34 ILE cc_start: 0.9488 (pt) cc_final: 0.9234 (mt) REVERT: O 34 HIS cc_start: 0.8294 (m-70) cc_final: 0.8038 (m-70) REVERT: O 46 GLU cc_start: 0.8207 (pm20) cc_final: 0.7714 (pm20) REVERT: O 62 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8590 (mm) REVERT: O 85 LYS cc_start: 0.9356 (mmtp) cc_final: 0.9117 (mmtm) REVERT: O 92 PHE cc_start: 0.9065 (t80) cc_final: 0.8174 (t80) REVERT: O 93 ASP cc_start: 0.8565 (t0) cc_final: 0.8354 (t0) REVERT: O 98 GLN cc_start: 0.8925 (mm-40) cc_final: 0.8708 (mm110) REVERT: O 116 GLN cc_start: 0.9237 (tm-30) cc_final: 0.8991 (tm-30) REVERT: P 6 GLN cc_start: 0.9103 (tm-30) cc_final: 0.8605 (tm-30) REVERT: P 55 HIS cc_start: 0.9276 (m90) cc_final: 0.8812 (m-70) REVERT: P 58 PHE cc_start: 0.9425 (p90) cc_final: 0.9065 (p90) REVERT: Q 2 ARG cc_start: 0.9069 (ttt-90) cc_final: 0.8267 (mtt180) REVERT: Q 24 TYR cc_start: 0.8821 (t80) cc_final: 0.8333 (t80) REVERT: Q 35 PHE cc_start: 0.9548 (t80) cc_final: 0.9045 (t80) REVERT: Q 39 ILE cc_start: 0.9732 (mt) cc_final: 0.9481 (mt) REVERT: Q 44 TYR cc_start: 0.8713 (m-10) cc_final: 0.8429 (m-80) REVERT: Q 58 GLN cc_start: 0.9074 (pt0) cc_final: 0.8782 (pp30) REVERT: Q 76 SER cc_start: 0.9349 (p) cc_final: 0.8829 (t) REVERT: Q 97 ILE cc_start: 0.9367 (mt) cc_final: 0.9154 (mm) REVERT: Q 100 PHE cc_start: 0.8611 (m-80) cc_final: 0.8369 (m-80) REVERT: R 2 TYR cc_start: 0.8454 (p90) cc_final: 0.8206 (p90) REVERT: R 10 LYS cc_start: 0.9302 (ptpp) cc_final: 0.9017 (mttm) REVERT: R 16 GLU cc_start: 0.8043 (tp30) cc_final: 0.7628 (tp30) REVERT: R 35 PHE cc_start: 0.8836 (m-80) cc_final: 0.8283 (m-10) REVERT: R 59 ILE cc_start: 0.8800 (OUTLIER) cc_final: 0.8542 (mm) REVERT: R 72 VAL cc_start: 0.9219 (t) cc_final: 0.8922 (p) REVERT: R 79 ARG cc_start: 0.8187 (ptp90) cc_final: 0.7781 (ptp90) REVERT: R 97 LYS cc_start: 0.8866 (tptp) cc_final: 0.8630 (tptp) REVERT: S 6 LYS cc_start: 0.8753 (ptpt) cc_final: 0.8486 (mtmm) REVERT: S 9 HIS cc_start: 0.8519 (m90) cc_final: 0.8283 (m90) REVERT: S 18 ARG cc_start: 0.9216 (ttm170) cc_final: 0.8744 (mtt180) REVERT: S 28 LYS cc_start: 0.9200 (mmmm) cc_final: 0.8917 (mmmm) REVERT: S 31 GLN cc_start: 0.9485 (mt0) cc_final: 0.9196 (mt0) REVERT: S 49 LYS cc_start: 0.9508 (ttmt) cc_final: 0.9296 (tppt) REVERT: S 53 SER cc_start: 0.8713 (t) cc_final: 0.8400 (p) REVERT: S 65 ASP cc_start: 0.8113 (t70) cc_final: 0.7857 (t70) REVERT: S 77 ASP cc_start: 0.9115 (p0) cc_final: 0.8597 (p0) REVERT: T 21 SER cc_start: 0.9615 (m) cc_final: 0.9299 (p) REVERT: T 26 LYS cc_start: 0.9581 (ttmm) cc_final: 0.9224 (tppt) REVERT: T 48 GLN cc_start: 0.8696 (mm110) cc_final: 0.8419 (mm-40) REVERT: T 68 LYS cc_start: 0.9212 (mmtm) cc_final: 0.8748 (mmtm) REVERT: U 60 LYS cc_start: 0.9010 (mmmt) cc_final: 0.8731 (ttpp) REVERT: U 76 THR cc_start: 0.8715 (p) cc_final: 0.8509 (p) REVERT: U 87 GLU cc_start: 0.8775 (mt-10) cc_final: 0.8510 (mt-10) REVERT: U 93 ARG cc_start: 0.8983 (OUTLIER) cc_final: 0.8541 (mtt180) REVERT: V 29 ILE cc_start: 0.9256 (tt) cc_final: 0.9007 (pt) REVERT: V 31 TYR cc_start: 0.8519 (p90) cc_final: 0.8013 (p90) REVERT: V 44 HIS cc_start: 0.9158 (t-90) cc_final: 0.8586 (t70) REVERT: V 46 LYS cc_start: 0.9683 (mmtm) cc_final: 0.9433 (mmtp) REVERT: V 48 MET cc_start: 0.9169 (mmm) cc_final: 0.8784 (mmm) REVERT: V 50 MET cc_start: 0.9254 (mtp) cc_final: 0.8949 (ptp) REVERT: V 66 ASP cc_start: 0.8332 (m-30) cc_final: 0.7873 (m-30) REVERT: W 12 SER cc_start: 0.7714 (m) cc_final: 0.7344 (t) REVERT: W 16 ARG cc_start: 0.8625 (mmt-90) cc_final: 0.7622 (mtt90) REVERT: W 35 ARG cc_start: 0.8322 (mmm-85) cc_final: 0.6510 (mtt90) REVERT: W 36 GLN cc_start: 0.8479 (pt0) cc_final: 0.8202 (pt0) REVERT: W 64 LYS cc_start: 0.8866 (tptm) cc_final: 0.8596 (tppt) REVERT: W 74 LYS cc_start: 0.9638 (mptt) cc_final: 0.9266 (tppt) REVERT: X 9 LYS cc_start: 0.8689 (mmtt) cc_final: 0.8400 (mmtp) REVERT: X 16 ASN cc_start: 0.8911 (m-40) cc_final: 0.8450 (m-40) REVERT: X 24 THR cc_start: 0.9624 (m) cc_final: 0.9035 (p) REVERT: X 27 ARG cc_start: 0.8966 (mtp85) cc_final: 0.8688 (mtt180) REVERT: X 36 ARG cc_start: 0.9270 (OUTLIER) cc_final: 0.9048 (ptm-80) REVERT: X 39 VAL cc_start: 0.9548 (t) cc_final: 0.9257 (p) REVERT: X 48 LEU cc_start: 0.9033 (mt) cc_final: 0.8761 (mt) REVERT: X 69 GLU cc_start: 0.9282 (tp30) cc_final: 0.8582 (tp30) REVERT: X 73 ARG cc_start: 0.8119 (mtm110) cc_final: 0.7521 (ptt-90) REVERT: Y 40 SER cc_start: 0.8779 (p) cc_final: 0.8178 (t) REVERT: Z 5 LYS cc_start: 0.9280 (mmmm) cc_final: 0.8962 (tppt) REVERT: Z 13 ILE cc_start: 0.8294 (mm) cc_final: 0.7993 (mm) REVERT: Z 50 VAL cc_start: 0.9514 (p) cc_final: 0.9271 (t) REVERT: 0 14 MET cc_start: 0.9071 (ptp) cc_final: 0.8746 (mpp) REVERT: 0 47 TYR cc_start: 0.8695 (m-80) cc_final: 0.8274 (m-10) REVERT: 1 9 LYS cc_start: 0.8506 (ttpt) cc_final: 0.8212 (mtpt) REVERT: 1 19 PHE cc_start: 0.9297 (p90) cc_final: 0.9095 (p90) REVERT: 1 24 LYS cc_start: 0.9262 (tmmt) cc_final: 0.8825 (tmmt) REVERT: 1 33 LEU cc_start: 0.8391 (mm) cc_final: 0.7530 (mt) REVERT: 1 35 LEU cc_start: 0.9267 (mp) cc_final: 0.8958 (mp) REVERT: 1 36 LYS cc_start: 0.9238 (tttt) cc_final: 0.8763 (ttpt) REVERT: 1 38 PHE cc_start: 0.7952 (t80) cc_final: 0.7740 (t80) REVERT: 1 39 ASP cc_start: 0.9258 (t0) cc_final: 0.8725 (t0) REVERT: 1 46 VAL cc_start: 0.9566 (t) cc_final: 0.9189 (p) REVERT: 1 47 ILE cc_start: 0.9524 (mp) cc_final: 0.9176 (tp) REVERT: 2 8 SER cc_start: 0.9051 (t) cc_final: 0.8512 (p) REVERT: 2 12 ARG cc_start: 0.9270 (ttm-80) cc_final: 0.9024 (ttm-80) REVERT: 2 13 ASN cc_start: 0.9222 (m-40) cc_final: 0.8438 (t0) REVERT: 2 26 ASN cc_start: 0.9623 (m-40) cc_final: 0.9248 (m-40) REVERT: 3 21 PHE cc_start: 0.9165 (m-10) cc_final: 0.8950 (m-10) REVERT: 4 1 MET cc_start: 0.7916 (tmm) cc_final: 0.7431 (tmm) REVERT: 4 16 ILE cc_start: 0.9625 (mm) cc_final: 0.9260 (mt) REVERT: 4 18 LYS cc_start: 0.9317 (tttt) cc_final: 0.8929 (tptm) REVERT: 4 34 LYS cc_start: 0.9591 (ttpt) cc_final: 0.9066 (tmmt) REVERT: 4 37 GLN cc_start: 0.7983 (pp30) cc_final: 0.7700 (pp30) REVERT: b 56 LEU cc_start: 0.9441 (mt) cc_final: 0.9227 (tt) REVERT: b 107 ARG cc_start: 0.9666 (ptm-80) cc_final: 0.9317 (ttp-110) REVERT: b 135 MET cc_start: 0.9440 (tmm) cc_final: 0.9230 (ppp) REVERT: b 173 LYS cc_start: 0.8141 (tttt) cc_final: 0.7632 (tppt) REVERT: b 177 ASN cc_start: 0.8708 (m-40) cc_final: 0.8130 (m110) REVERT: b 180 ILE cc_start: 0.9025 (mt) cc_final: 0.8697 (tt) REVERT: b 206 ILE cc_start: 0.9215 (pt) cc_final: 0.8954 (mp) REVERT: b 212 TYR cc_start: 0.8529 (m-80) cc_final: 0.8326 (m-80) REVERT: b 221 ARG cc_start: 0.9367 (ttm110) cc_final: 0.9054 (mtm-85) REVERT: c 5 HIS cc_start: 0.8323 (t-90) cc_final: 0.7807 (t-90) REVERT: c 11 LEU cc_start: 0.9416 (mt) cc_final: 0.8995 (mt) REVERT: c 24 ASN cc_start: 0.8254 (t0) cc_final: 0.7845 (t0) REVERT: c 64 ARG cc_start: 0.8744 (ttp-170) cc_final: 0.8538 (ttp-110) REVERT: c 107 LYS cc_start: 0.9522 (mttt) cc_final: 0.9204 (mmmm) REVERT: c 114 LEU cc_start: 0.9480 (mt) cc_final: 0.9190 (mt) REVERT: c 122 GLN cc_start: 0.9344 (mt0) cc_final: 0.9058 (mt0) REVERT: c 134 LYS cc_start: 0.9488 (tttt) cc_final: 0.9088 (mmtt) REVERT: c 146 LYS cc_start: 0.9249 (mmmm) cc_final: 0.9022 (mmmm) REVERT: c 149 LYS cc_start: 0.9377 (tmmt) cc_final: 0.9035 (tmmt) REVERT: c 180 ASP cc_start: 0.8830 (t70) cc_final: 0.8625 (t0) REVERT: c 182 ASP cc_start: 0.8002 (t0) cc_final: 0.7688 (t0) REVERT: c 184 ASN cc_start: 0.8715 (t0) cc_final: 0.8415 (t0) REVERT: d 75 TYR cc_start: 0.9433 (t80) cc_final: 0.9182 (t80) REVERT: d 77 GLU cc_start: 0.9275 (tp30) cc_final: 0.8533 (tp30) REVERT: d 88 ASN cc_start: 0.9285 (m-40) cc_final: 0.8945 (m110) REVERT: d 118 SER cc_start: 0.9444 (t) cc_final: 0.8897 (t) REVERT: d 130 ASN cc_start: 0.8816 (m-40) cc_final: 0.8145 (t0) REVERT: d 140 ASP cc_start: 0.7057 (m-30) cc_final: 0.6418 (m-30) REVERT: d 151 GLN cc_start: 0.7764 (mp10) cc_final: 0.5944 (pp30) REVERT: d 195 ASN cc_start: 0.8345 (t0) cc_final: 0.8120 (t0) REVERT: e 23 THR cc_start: 0.8617 (m) cc_final: 0.8080 (p) REVERT: e 35 LEU cc_start: 0.9108 (tp) cc_final: 0.8896 (tp) REVERT: e 51 LYS cc_start: 0.8913 (ptmt) cc_final: 0.8683 (ptmt) REVERT: e 60 GLN cc_start: 0.9141 (tp40) cc_final: 0.8322 (tp-100) REVERT: e 95 MET cc_start: 0.9104 (ptm) cc_final: 0.8460 (ppp) REVERT: e 123 LEU cc_start: 0.8012 (mt) cc_final: 0.7756 (mt) REVERT: e 137 ARG cc_start: 0.9203 (mtp85) cc_final: 0.8837 (mtp180) REVERT: f 5 GLU cc_start: 0.7053 (mp0) cc_final: 0.6845 (mp0) REVERT: f 9 MET cc_start: 0.8748 (mpp) cc_final: 0.8209 (mpp) REVERT: f 13 ASP cc_start: 0.9389 (p0) cc_final: 0.9185 (p0) REVERT: f 21 MET cc_start: 0.9499 (mtp) cc_final: 0.9211 (mmm) REVERT: f 49 TYR cc_start: 0.8755 (p90) cc_final: 0.8339 (p90) REVERT: f 56 LYS cc_start: 0.8249 (tmtt) cc_final: 0.7896 (tmtt) REVERT: f 59 TYR cc_start: 0.8652 (m-10) cc_final: 0.7983 (m-10) REVERT: f 88 MET cc_start: 0.8885 (ptm) cc_final: 0.6551 (ppp) REVERT: f 89 VAL cc_start: 0.9129 (p) cc_final: 0.8871 (m) REVERT: g 27 ASN cc_start: 0.9039 (m-40) cc_final: 0.8802 (t0) REVERT: g 30 MET cc_start: 0.8100 (ttp) cc_final: 0.7853 (tpp) REVERT: g 55 LYS cc_start: 0.9628 (mmtt) cc_final: 0.9085 (mppt) REVERT: g 61 PHE cc_start: 0.8870 (t80) cc_final: 0.8251 (t80) REVERT: g 125 ASP cc_start: 0.8736 (m-30) cc_final: 0.8443 (t0) REVERT: g 129 ASN cc_start: 0.8366 (OUTLIER) cc_final: 0.8165 (t0) REVERT: g 130 LYS cc_start: 0.9667 (pttt) cc_final: 0.9439 (pttm) REVERT: h 39 LEU cc_start: 0.9532 (mt) cc_final: 0.9285 (mm) REVERT: h 44 PHE cc_start: 0.9175 (m-80) cc_final: 0.8350 (m-10) REVERT: h 57 GLU cc_start: 0.8771 (mm-30) cc_final: 0.8496 (mm-30) REVERT: h 95 MET cc_start: 0.8714 (ptp) cc_final: 0.8445 (ptp) REVERT: h 98 LEU cc_start: 0.8991 (pp) cc_final: 0.8780 (pp) REVERT: i 19 PHE cc_start: 0.8121 (m-80) cc_final: 0.7531 (m-80) REVERT: i 45 MET cc_start: 0.8450 (ptp) cc_final: 0.8002 (ppp) REVERT: i 49 GLN cc_start: 0.9371 (tp40) cc_final: 0.8379 (mp10) REVERT: j 37 ARG cc_start: 0.7837 (mmm-85) cc_final: 0.7444 (mmm-85) REVERT: j 42 LEU cc_start: 0.7900 (mt) cc_final: 0.7666 (mt) REVERT: j 45 ARG cc_start: 0.7549 (tpt-90) cc_final: 0.7029 (tpt-90) REVERT: j 58 ASN cc_start: 0.6545 (m-40) cc_final: 0.6128 (m-40) REVERT: j 63 ASP cc_start: 0.7513 (t0) cc_final: 0.7240 (t0) REVERT: j 69 THR cc_start: 0.9558 (m) cc_final: 0.9251 (p) REVERT: j 97 ASP cc_start: 0.9302 (t70) cc_final: 0.9011 (t0) REVERT: k 60 PHE cc_start: 0.9290 (t80) cc_final: 0.8563 (t80) REVERT: k 63 GLN cc_start: 0.9628 (tt0) cc_final: 0.9277 (pt0) REVERT: k 76 TYR cc_start: 0.9175 (m-80) cc_final: 0.8811 (m-10) REVERT: k 109 ILE cc_start: 0.9379 (pt) cc_final: 0.9055 (pt) REVERT: l 8 ARG cc_start: 0.8859 (mtt90) cc_final: 0.8529 (mtt180) REVERT: l 32 VAL cc_start: 0.8843 (t) cc_final: 0.8209 (p) REVERT: l 35 ARG cc_start: 0.8812 (mmm160) cc_final: 0.8354 (mmm160) REVERT: l 58 ASN cc_start: 0.9067 (p0) cc_final: 0.8792 (p0) REVERT: l 82 ARG cc_start: 0.9171 (tmm160) cc_final: 0.8949 (tmm160) REVERT: l 85 ARG cc_start: 0.8453 (ptm160) cc_final: 0.8224 (ptm160) REVERT: m 16 ILE cc_start: 0.8858 (mp) cc_final: 0.8654 (mp) REVERT: m 65 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8318 (mm-30) REVERT: m 72 ILE cc_start: 0.9682 (pt) cc_final: 0.9440 (pt) REVERT: m 74 MET cc_start: 0.9186 (OUTLIER) cc_final: 0.8964 (mpp) REVERT: n 6 LYS cc_start: 0.9572 (ptmt) cc_final: 0.9236 (ptpp) REVERT: n 15 LEU cc_start: 0.9148 (pp) cc_final: 0.8911 (pp) REVERT: n 47 LYS cc_start: 0.9535 (mttt) cc_final: 0.9294 (mtmm) REVERT: o 17 ASP cc_start: 0.9378 (p0) cc_final: 0.9150 (p0) REVERT: o 48 ASP cc_start: 0.8016 (t0) cc_final: 0.7350 (t0) REVERT: o 72 LYS cc_start: 0.9349 (tppt) cc_final: 0.9117 (tppt) REVERT: p 4 ILE cc_start: 0.9514 (mt) cc_final: 0.9230 (mm) REVERT: p 12 LYS cc_start: 0.9138 (ttpt) cc_final: 0.8469 (ptmm) REVERT: p 35 ARG cc_start: 0.9300 (ptm-80) cc_final: 0.8995 (ttt180) REVERT: p 70 ARG cc_start: 0.9085 (mmm-85) cc_final: 0.8546 (mmt90) REVERT: q 15 LYS cc_start: 0.9345 (pttm) cc_final: 0.8605 (ptmm) REVERT: q 20 ILE cc_start: 0.9230 (tt) cc_final: 0.8976 (mm) REVERT: q 29 LYS cc_start: 0.9522 (ttpp) cc_final: 0.9259 (ttpp) REVERT: q 59 GLU cc_start: 0.8731 (mm-30) cc_final: 0.7859 (mp0) REVERT: q 71 SER cc_start: 0.8372 (p) cc_final: 0.7720 (t) REVERT: r 41 SER cc_start: 0.8655 (p) cc_final: 0.8376 (t) REVERT: r 52 ARG cc_start: 0.9096 (mtm-85) cc_final: 0.8869 (mtm-85) REVERT: r 54 LEU cc_start: 0.9831 (tp) cc_final: 0.9464 (mt) REVERT: r 56 ARG cc_start: 0.8805 (mtp85) cc_final: 0.8359 (mtp85) REVERT: s 19 GLU cc_start: 0.9271 (mm-30) cc_final: 0.8911 (pt0) REVERT: s 39 ILE cc_start: 0.9051 (mt) cc_final: 0.8704 (mm) REVERT: s 43 MET cc_start: 0.9237 (mtp) cc_final: 0.8743 (mtp) REVERT: s 47 THR cc_start: 0.8825 (p) cc_final: 0.8527 (p) REVERT: s 60 PHE cc_start: 0.9347 (t80) cc_final: 0.9101 (t80) REVERT: s 61 VAL cc_start: 0.9206 (t) cc_final: 0.8545 (t) REVERT: s 65 MET cc_start: 0.8959 (ptm) cc_final: 0.8682 (ppp) REVERT: t 14 GLU cc_start: 0.9172 (tp30) cc_final: 0.8935 (tm-30) REVERT: t 26 MET cc_start: 0.9469 (ppp) cc_final: 0.9112 (ppp) REVERT: t 47 GLN cc_start: 0.9536 (tp-100) cc_final: 0.9160 (tp-100) REVERT: t 48 LYS cc_start: 0.9639 (tptp) cc_final: 0.9413 (ptmt) REVERT: t 68 LYS cc_start: 0.8925 (OUTLIER) cc_final: 0.8698 (ptmt) REVERT: u 16 ARG cc_start: 0.8579 (OUTLIER) cc_final: 0.8209 (mtm180) REVERT: u 35 GLU cc_start: 0.7664 (tp30) cc_final: 0.7415 (tp30) REVERT: v 110 ASN cc_start: 0.8407 (m-40) cc_final: 0.7965 (m-40) REVERT: v 123 GLU cc_start: 0.8761 (tp30) cc_final: 0.8556 (tm-30) REVERT: v 138 TYR cc_start: 0.8965 (t80) cc_final: 0.8550 (t80) REVERT: v 147 GLU cc_start: 0.7825 (mp0) cc_final: 0.7389 (mp0) REVERT: v 165 LYS cc_start: 0.8418 (pttt) cc_final: 0.8143 (ttpt) REVERT: v 171 VAL cc_start: 0.8927 (t) cc_final: 0.8646 (p) REVERT: v 199 SER cc_start: 0.8471 (p) cc_final: 0.8244 (p) REVERT: v 205 VAL cc_start: 0.9198 (t) cc_final: 0.8978 (t) REVERT: v 213 GLU cc_start: 0.6319 (OUTLIER) cc_final: 0.6015 (pp20) REVERT: v 214 LEU cc_start: 0.7725 (OUTLIER) cc_final: 0.7255 (tm) REVERT: v 227 PHE cc_start: 0.7204 (p90) cc_final: 0.6808 (p90) REVERT: v 248 HIS cc_start: 0.9096 (t-90) cc_final: 0.8775 (t70) REVERT: v 327 TYR cc_start: 0.9061 (m-80) cc_final: 0.8753 (m-80) REVERT: v 328 ARG cc_start: 0.8491 (mtt180) cc_final: 0.8196 (mtt90) REVERT: v 330 ASP cc_start: 0.8996 (m-30) cc_final: 0.8735 (m-30) REVERT: w 75 MET cc_start: 0.9085 (mmp) cc_final: 0.8846 (mmp) REVERT: w 127 MET cc_start: 0.9458 (mmm) cc_final: 0.9176 (mmm) REVERT: w 152 MET cc_start: 0.8978 (mpm) cc_final: 0.8218 (ppp) REVERT: w 178 LEU cc_start: 0.9389 (mt) cc_final: 0.8981 (tp) REVERT: w 268 MET cc_start: 0.8830 (mmm) cc_final: 0.8270 (mmm) REVERT: w 272 LEU cc_start: 0.9284 (mt) cc_final: 0.9002 (pp) REVERT: w 290 GLU cc_start: 0.9462 (mt-10) cc_final: 0.9140 (mp0) REVERT: w 315 VAL cc_start: 0.6679 (OUTLIER) cc_final: 0.6382 (p) REVERT: w 318 MET cc_start: 0.8756 (mmp) cc_final: 0.7680 (mmp) REVERT: w 330 LYS cc_start: 0.8377 (tmmt) cc_final: 0.8085 (ttpp) REVERT: w 358 GLU cc_start: 0.9288 (pm20) cc_final: 0.8475 (tm-30) REVERT: w 385 MET cc_start: 0.7885 (ptp) cc_final: 0.7313 (ttp) REVERT: w 410 LYS cc_start: 0.9212 (mmmm) cc_final: 0.8880 (pttt) REVERT: w 435 ASP cc_start: 0.8333 (m-30) cc_final: 0.8012 (t0) REVERT: w 508 MET cc_start: 0.8984 (tpp) cc_final: 0.8646 (tpp) REVERT: w 512 ARG cc_start: 0.9065 (mmm160) cc_final: 0.8620 (mmm160) outliers start: 290 outliers final: 181 residues processed: 2538 average time/residue: 1.4336 time to fit residues: 6151.1678 Evaluate side-chains 2293 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 2099 time to evaluate : 6.764 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 133 ASN Chi-restraints excluded: chain C residue 140 VAL Chi-restraints excluded: chain C residue 201 LEU Chi-restraints excluded: chain C residue 249 VAL Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 32 ASN Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 114 LYS Chi-restraints excluded: chain D residue 121 THR Chi-restraints excluded: chain D residue 122 VAL Chi-restraints excluded: chain D residue 167 ASN Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain D residue 193 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 203 VAL Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 62 GLN Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 75 SER Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 129 MET Chi-restraints excluded: chain F residue 137 PHE Chi-restraints excluded: chain F residue 146 ASP Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 83 LYS Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain J residue 11 VAL Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 100 VAL Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 86 LEU Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain K residue 117 SER Chi-restraints excluded: chain L residue 42 SER 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 122 VAL Chi-restraints excluded: chain L residue 128 THR Chi-restraints excluded: chain M residue 3 GLN Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 93 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 87 ILE Chi-restraints excluded: chain O residue 115 LEU Chi-restraints excluded: chain P residue 7 LEU Chi-restraints excluded: chain P residue 64 SER Chi-restraints excluded: chain Q residue 84 LYS Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain Q residue 110 GLU Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 59 ILE Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain S residue 12 SER Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 104 THR Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 32 LEU 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 26 ASN Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 53 GLN Chi-restraints excluded: chain U residue 93 ARG Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 31 SER Chi-restraints excluded: chain W residue 68 LYS Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 55 THR Chi-restraints excluded: chain 0 residue 8 THR 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 1 residue 16 THR Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 3 residue 54 LEU Chi-restraints excluded: chain 5 residue 8 LYS Chi-restraints excluded: chain b residue 21 TYR 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 49 PHE Chi-restraints excluded: chain b residue 59 ILE Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 145 ASN Chi-restraints excluded: chain c residue 7 ASN Chi-restraints excluded: chain c residue 30 ASP Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 121 SER Chi-restraints excluded: chain c residue 152 VAL Chi-restraints excluded: chain d residue 84 ASN Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 137 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 191 SER Chi-restraints excluded: chain e residue 79 THR Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 114 LEU Chi-restraints excluded: chain e residue 151 MET Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 33 GLU Chi-restraints excluded: chain f residue 64 VAL Chi-restraints excluded: chain f residue 74 LEU Chi-restraints excluded: chain g residue 100 MET Chi-restraints excluded: chain g residue 109 LYS Chi-restraints excluded: chain g residue 129 ASN Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 61 THR 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 26 LYS Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 66 VAL Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 77 VAL Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 80 ASN Chi-restraints excluded: chain k residue 96 ILE Chi-restraints excluded: chain k residue 124 LYS Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 9 LYS Chi-restraints excluded: chain l residue 20 VAL Chi-restraints excluded: chain l residue 48 LEU Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 74 MET Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 107 THR Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain o residue 37 HIS Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 26 ASN Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 66 THR Chi-restraints excluded: chain q residue 8 GLN Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 69 THR Chi-restraints excluded: chain r residue 34 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 68 LYS Chi-restraints excluded: chain u residue 16 ARG Chi-restraints excluded: chain u residue 50 SER Chi-restraints excluded: chain v residue 136 SER Chi-restraints excluded: chain v residue 198 THR Chi-restraints excluded: chain v residue 213 GLU Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 318 THR Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain w residue 18 ILE Chi-restraints excluded: chain w residue 21 HIS Chi-restraints excluded: chain w residue 109 CYS Chi-restraints excluded: chain w residue 269 LEU Chi-restraints excluded: chain w residue 315 VAL Chi-restraints excluded: chain w residue 372 THR Chi-restraints excluded: chain w residue 401 ILE Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 476 CYS Chi-restraints excluded: chain w residue 495 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1101 random chunks: chunk 555 optimal weight: 20.0000 chunk 310 optimal weight: 20.0000 chunk 832 optimal weight: 0.6980 chunk 680 optimal weight: 20.0000 chunk 275 optimal weight: 20.0000 chunk 1001 optimal weight: 0.3980 chunk 1082 optimal weight: 2.9990 chunk 892 optimal weight: 2.9990 chunk 993 optimal weight: 50.0000 chunk 341 optimal weight: 20.0000 chunk 803 optimal weight: 0.0470 overall best weight: 1.4282 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 242 HIS C 250 GLN D 150 GLN E 62 GLN ** E 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 28 ASN H 145 ASN K 93 GLN ** L 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 36 GLN Q 51 GLN ** R 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 53 GLN V 12 GLN ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 8 ASN ** X 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 58 ASN ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 93 HIS c 68 HIS d 70 GLN ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 52 ASN g 129 ASN h 75 GLN ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 5 GLN l 45 ASN ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 34 GLN o 37 HIS p 9 HIS p 18 GLN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 73 HIS ** t 2 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 306 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 311 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 445 GLN ** w 489 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8393 moved from start: 0.3028 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.062 164066 Z= 0.141 Angle : 0.578 14.327 244524 Z= 0.295 Chirality : 0.032 0.372 31117 Planarity : 0.005 0.074 13782 Dihedral : 23.467 179.902 79773 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 14.51 Ramachandran Plot: Outliers : 0.28 % Allowed : 8.34 % Favored : 91.38 % Rotamer: Outliers : 4.94 % Allowed : 24.81 % Favored : 70.26 % 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: -2.21 (0.10), residues: 6535 helix: -0.36 (0.11), residues: 2015 sheet: -1.36 (0.15), residues: 1098 loop : -2.24 (0.10), residues: 3422 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP C 212 HIS 0.009 0.001 HIS s 13 PHE 0.028 0.002 PHE d 106 TYR 0.030 0.002 TYR J 53 ARG 0.012 0.001 ARG w 335 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2521 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 2254 time to evaluate : 6.979 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: C 15 VAL cc_start: 0.9188 (t) cc_final: 0.8823 (p) REVERT: C 29 PHE cc_start: 0.9241 (t80) cc_final: 0.8493 (t80) REVERT: C 34 GLU cc_start: 0.8199 (mp0) cc_final: 0.7849 (mp0) REVERT: C 57 HIS cc_start: 0.8196 (t-90) cc_final: 0.7529 (t-90) REVERT: C 59 GLN cc_start: 0.8947 (mt0) cc_final: 0.8225 (mt0) REVERT: C 78 GLU cc_start: 0.8310 (tt0) cc_final: 0.8004 (tt0) REVERT: C 81 GLU cc_start: 0.8546 (mm-30) cc_final: 0.7278 (mt-10) REVERT: C 82 TYR cc_start: 0.8275 (t80) cc_final: 0.8042 (t80) REVERT: C 83 ASP cc_start: 0.8531 (t0) cc_final: 0.8163 (t0) REVERT: C 97 ASP cc_start: 0.7327 (p0) cc_final: 0.5995 (p0) REVERT: C 152 GLN cc_start: 0.8222 (mm-40) cc_final: 0.7709 (mm110) REVERT: C 163 ILE cc_start: 0.9179 (mp) cc_final: 0.8907 (pt) REVERT: C 167 ASP cc_start: 0.8948 (t0) cc_final: 0.8419 (p0) REVERT: C 170 TYR cc_start: 0.8012 (m-80) cc_final: 0.7332 (m-80) REVERT: C 196 ASN cc_start: 0.8230 (t0) cc_final: 0.7891 (t0) REVERT: C 229 HIS cc_start: 0.8210 (t-90) cc_final: 0.7273 (t-90) REVERT: D 36 GLN cc_start: 0.8877 (tt0) cc_final: 0.8511 (tm-30) REVERT: D 49 GLN cc_start: 0.8701 (tm-30) cc_final: 0.8372 (pp30) REVERT: D 82 PHE cc_start: 0.8799 (m-80) cc_final: 0.8523 (m-80) REVERT: D 90 PHE cc_start: 0.9033 (m-80) cc_final: 0.8435 (m-80) REVERT: D 94 GLN cc_start: 0.9519 (tt0) cc_final: 0.8318 (tm-30) REVERT: D 108 ASP cc_start: 0.8314 (m-30) cc_final: 0.8014 (m-30) REVERT: D 126 ASN cc_start: 0.9106 (m-40) cc_final: 0.8459 (m-40) REVERT: E 1 MET cc_start: 0.8842 (mmm) cc_final: 0.8584 (mmm) REVERT: E 35 TYR cc_start: 0.8675 (t80) cc_final: 0.8442 (t80) REVERT: E 58 LYS cc_start: 0.8985 (mtpp) cc_final: 0.8577 (mmmt) REVERT: E 69 ARG cc_start: 0.8587 (ttp-110) cc_final: 0.8320 (mtm110) REVERT: E 74 LYS cc_start: 0.9365 (mtmt) cc_final: 0.9069 (mttt) REVERT: F 37 MET cc_start: 0.6795 (ttp) cc_final: 0.6543 (ptt) REVERT: F 55 ASP cc_start: 0.9084 (t0) cc_final: 0.8680 (m-30) REVERT: F 78 ILE cc_start: 0.8834 (tp) cc_final: 0.8561 (pt) REVERT: F 82 TYR cc_start: 0.8828 (t80) cc_final: 0.8617 (t80) REVERT: F 97 GLU cc_start: 0.9465 (tp30) cc_final: 0.9045 (tm-30) REVERT: F 98 PHE cc_start: 0.9434 (t80) cc_final: 0.9201 (t80) REVERT: F 174 PHE cc_start: 0.6164 (t80) cc_final: 0.5900 (t80) REVERT: F 176 PHE cc_start: 0.7028 (OUTLIER) cc_final: 0.6771 (m-80) REVERT: G 100 ASN cc_start: 0.9252 (p0) cc_final: 0.8838 (p0) REVERT: G 136 ASP cc_start: 0.8697 (t0) cc_final: 0.8468 (t0) REVERT: G 148 ARG cc_start: 0.9510 (ttt-90) cc_final: 0.9145 (tpt-90) REVERT: G 154 GLU cc_start: 0.8922 (tt0) cc_final: 0.8539 (pt0) REVERT: H 25 TYR cc_start: 0.9334 (t80) cc_final: 0.8934 (t80) REVERT: H 27 ARG cc_start: 0.8615 (ptp90) cc_final: 0.8320 (ptp90) REVERT: H 33 GLN cc_start: 0.9173 (mt0) cc_final: 0.8801 (mt0) REVERT: H 35 LYS cc_start: 0.9205 (mmtt) cc_final: 0.8737 (mmmt) REVERT: H 87 GLU cc_start: 0.6802 (mp0) cc_final: 0.5113 (mp0) REVERT: H 114 GLU cc_start: 0.8480 (mp0) cc_final: 0.8177 (mp0) REVERT: H 121 VAL cc_start: 0.9261 (m) cc_final: 0.9036 (p) REVERT: J 5 THR cc_start: 0.9250 (m) cc_final: 0.9007 (t) REVERT: J 19 ASP cc_start: 0.7655 (t70) cc_final: 0.7274 (t0) REVERT: J 37 ARG cc_start: 0.9056 (ttt90) cc_final: 0.8754 (ttt-90) REVERT: J 57 LEU cc_start: 0.9342 (pp) cc_final: 0.9029 (mt) REVERT: J 67 ASN cc_start: 0.8684 (m-40) cc_final: 0.8032 (t0) REVERT: J 89 PHE cc_start: 0.9195 (t80) cc_final: 0.8906 (t80) REVERT: J 92 MET cc_start: 0.9513 (tpp) cc_final: 0.9274 (mmm) REVERT: J 106 LYS cc_start: 0.9763 (ttmm) cc_final: 0.9539 (ttmm) REVERT: K 1 MET cc_start: 0.8662 (mmm) cc_final: 0.8195 (mmt) REVERT: K 7 MET cc_start: 0.9094 (mmt) cc_final: 0.8416 (mmp) REVERT: K 13 ASN cc_start: 0.9040 (p0) cc_final: 0.8817 (p0) REVERT: K 17 ARG cc_start: 0.9122 (tpp80) cc_final: 0.8903 (tpp80) REVERT: K 18 ARG cc_start: 0.9469 (mmm-85) cc_final: 0.9160 (mmm-85) REVERT: K 19 VAL cc_start: 0.9230 (m) cc_final: 0.8150 (p) REVERT: K 20 MET cc_start: 0.9086 (ttp) cc_final: 0.8854 (ttt) REVERT: K 29 HIS cc_start: 0.8600 (m-70) cc_final: 0.8345 (t-90) REVERT: K 44 LYS cc_start: 0.9582 (mmmt) cc_final: 0.9058 (mmtt) REVERT: K 54 LYS cc_start: 0.9553 (ttpt) cc_final: 0.9145 (tptp) REVERT: K 64 ARG cc_start: 0.8685 (mtm-85) cc_final: 0.7905 (ttm-80) REVERT: K 78 ARG cc_start: 0.8764 (mtt90) cc_final: 0.8522 (mtt180) REVERT: K 88 ASN cc_start: 0.9558 (t0) cc_final: 0.9345 (t0) REVERT: K 111 LYS cc_start: 0.9483 (ptpt) cc_final: 0.9159 (ttpp) REVERT: K 112 PHE cc_start: 0.9201 (m-80) cc_final: 0.8803 (m-80) REVERT: L 25 SER cc_start: 0.9099 (t) cc_final: 0.8888 (p) REVERT: L 67 THR cc_start: 0.9459 (m) cc_final: 0.8937 (p) REVERT: L 111 ILE cc_start: 0.8991 (mp) cc_final: 0.8629 (tp) REVERT: M 1 MET cc_start: 0.8023 (mmt) cc_final: 0.6255 (mmt) REVERT: M 17 ASN cc_start: 0.7700 (t0) cc_final: 0.7476 (t0) REVERT: M 28 PHE cc_start: 0.8425 (m-80) cc_final: 0.8014 (m-80) REVERT: M 82 MET cc_start: 0.6936 (ttm) cc_final: 0.6572 (ttm) REVERT: M 104 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7426 (tt0) REVERT: M 106 ASP cc_start: 0.9067 (OUTLIER) cc_final: 0.8837 (m-30) REVERT: M 110 GLU cc_start: 0.8687 (tm-30) cc_final: 0.8424 (tm-30) REVERT: M 129 THR cc_start: 0.9379 (t) cc_final: 0.9146 (p) REVERT: N 20 MET cc_start: 0.9242 (ptm) cc_final: 0.8641 (tmm) REVERT: N 24 MET cc_start: 0.9218 (mtp) cc_final: 0.8547 (tpp) REVERT: N 34 ILE cc_start: 0.9512 (pt) cc_final: 0.9293 (mt) REVERT: O 46 GLU cc_start: 0.8270 (pm20) cc_final: 0.7728 (pm20) REVERT: O 62 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8516 (mm) REVERT: O 92 PHE cc_start: 0.8969 (t80) cc_final: 0.8451 (t80) REVERT: O 93 ASP cc_start: 0.8615 (t0) cc_final: 0.8369 (t0) REVERT: O 98 GLN cc_start: 0.8745 (mm-40) cc_final: 0.8478 (mm110) REVERT: O 116 GLN cc_start: 0.9257 (tm-30) cc_final: 0.8877 (tm-30) REVERT: P 6 GLN cc_start: 0.9224 (tm-30) cc_final: 0.8906 (tm-30) REVERT: P 10 GLU cc_start: 0.9318 (pm20) cc_final: 0.8849 (pm20) REVERT: P 24 THR cc_start: 0.8668 (OUTLIER) cc_final: 0.8385 (p) REVERT: P 36 LYS cc_start: 0.9250 (mmmt) cc_final: 0.9032 (mptt) REVERT: P 55 HIS cc_start: 0.9166 (m90) cc_final: 0.7834 (m170) REVERT: P 58 PHE cc_start: 0.9519 (p90) cc_final: 0.9044 (p90) REVERT: P 62 LYS cc_start: 0.9451 (tttp) cc_final: 0.9110 (tttm) REVERT: P 73 PHE cc_start: 0.8987 (m-80) cc_final: 0.8704 (m-80) REVERT: Q 2 ARG cc_start: 0.9079 (ttt-90) cc_final: 0.8387 (ttt180) REVERT: Q 24 TYR cc_start: 0.8718 (t80) cc_final: 0.8219 (t80) REVERT: Q 55 GLN cc_start: 0.9088 (pt0) cc_final: 0.8685 (pt0) REVERT: Q 58 GLN cc_start: 0.8995 (pt0) cc_final: 0.8710 (pp30) REVERT: Q 60 TRP cc_start: 0.9387 (m-10) cc_final: 0.8916 (m-10) REVERT: Q 76 SER cc_start: 0.9367 (p) cc_final: 0.8809 (t) REVERT: Q 90 ASP cc_start: 0.7915 (p0) cc_final: 0.7247 (p0) REVERT: Q 97 ILE cc_start: 0.9324 (mt) cc_final: 0.9092 (mm) REVERT: Q 100 PHE cc_start: 0.8739 (m-80) cc_final: 0.8501 (m-80) REVERT: R 5 PHE cc_start: 0.9162 (p90) cc_final: 0.8890 (p90) REVERT: R 10 LYS cc_start: 0.9257 (ptpp) cc_final: 0.8269 (mttm) REVERT: R 11 GLN cc_start: 0.8980 (mm-40) cc_final: 0.8268 (mm-40) REVERT: R 16 GLU cc_start: 0.8055 (tp30) cc_final: 0.7190 (mm-30) REVERT: R 45 GLU cc_start: 0.8420 (tm-30) cc_final: 0.8172 (tm-30) REVERT: R 60 LYS cc_start: 0.9079 (ptpp) cc_final: 0.8858 (ptpp) REVERT: R 72 VAL cc_start: 0.9245 (t) cc_final: 0.8920 (p) REVERT: R 79 ARG cc_start: 0.8030 (ptp90) cc_final: 0.7664 (ptp90) REVERT: R 83 TYR cc_start: 0.9210 (t80) cc_final: 0.8855 (t80) REVERT: S 6 LYS cc_start: 0.8745 (ptpt) cc_final: 0.8406 (mtmm) REVERT: S 18 ARG cc_start: 0.9059 (ttm170) cc_final: 0.8668 (mtt180) REVERT: S 28 LYS cc_start: 0.9192 (mmmm) cc_final: 0.8874 (mmmm) REVERT: S 31 GLN cc_start: 0.9480 (mt0) cc_final: 0.9221 (mt0) REVERT: S 48 LYS cc_start: 0.9194 (ttmm) cc_final: 0.8877 (ttmm) REVERT: S 49 LYS cc_start: 0.9478 (ttmt) cc_final: 0.9275 (tppt) REVERT: S 53 SER cc_start: 0.8629 (t) cc_final: 0.8365 (p) REVERT: S 77 ASP cc_start: 0.9021 (p0) cc_final: 0.8578 (p0) REVERT: T 26 LYS cc_start: 0.9348 (ttmm) cc_final: 0.9049 (tppt) REVERT: T 68 LYS cc_start: 0.9213 (mmtm) cc_final: 0.8487 (mmtm) REVERT: U 21 ARG cc_start: 0.8800 (mtm110) cc_final: 0.8295 (mtp85) REVERT: U 59 GLU cc_start: 0.8982 (tp30) cc_final: 0.8583 (mm-30) REVERT: U 60 LYS cc_start: 0.9076 (mmmt) cc_final: 0.8760 (ttpp) REVERT: U 76 THR cc_start: 0.8696 (p) cc_final: 0.8472 (p) REVERT: V 31 TYR cc_start: 0.8734 (p90) cc_final: 0.8170 (p90) REVERT: V 44 HIS cc_start: 0.9104 (t-90) cc_final: 0.8424 (t70) REVERT: V 48 MET cc_start: 0.9221 (mmm) cc_final: 0.8847 (mmm) REVERT: V 50 MET cc_start: 0.9260 (mtp) cc_final: 0.8992 (ptp) REVERT: W 12 SER cc_start: 0.7736 (m) cc_final: 0.7434 (t) REVERT: W 37 ARG cc_start: 0.8915 (tpp80) cc_final: 0.8371 (tpp80) REVERT: W 51 ARG cc_start: 0.7484 (OUTLIER) cc_final: 0.6169 (ptm-80) REVERT: W 64 LYS cc_start: 0.8966 (tptm) cc_final: 0.8662 (tppt) REVERT: W 65 PHE cc_start: 0.9260 (OUTLIER) cc_final: 0.8956 (m-80) REVERT: W 74 LYS cc_start: 0.9642 (mptt) cc_final: 0.9286 (tppt) REVERT: X 9 LYS cc_start: 0.8702 (mmtt) cc_final: 0.8197 (mmmt) REVERT: X 16 ASN cc_start: 0.8903 (m-40) cc_final: 0.8588 (m-40) REVERT: X 17 ARG cc_start: 0.8876 (tpp80) cc_final: 0.8613 (tpp80) REVERT: X 24 THR cc_start: 0.9646 (m) cc_final: 0.9324 (t) REVERT: X 27 ARG cc_start: 0.8950 (mtp85) cc_final: 0.8688 (mtp180) REVERT: X 39 VAL cc_start: 0.9599 (t) cc_final: 0.9336 (p) REVERT: X 69 GLU cc_start: 0.9378 (tp30) cc_final: 0.8988 (tp30) REVERT: X 73 ARG cc_start: 0.8071 (mtm110) cc_final: 0.7382 (ptt90) REVERT: Y 9 LYS cc_start: 0.9350 (ttpt) cc_final: 0.8946 (tmmt) REVERT: Y 13 GLU cc_start: 0.8943 (mm-30) cc_final: 0.8464 (mm-30) REVERT: Y 40 SER cc_start: 0.8740 (p) cc_final: 0.8172 (t) REVERT: Z 13 ILE cc_start: 0.8075 (mm) cc_final: 0.7550 (mm) REVERT: Z 16 LEU cc_start: 0.9525 (mm) cc_final: 0.9295 (mm) REVERT: Z 18 LYS cc_start: 0.9077 (mtpp) cc_final: 0.8810 (tttp) REVERT: Z 51 SER cc_start: 0.9610 (p) cc_final: 0.9312 (m) REVERT: Z 53 MET cc_start: 0.9060 (ppp) cc_final: 0.8688 (ppp) REVERT: 0 11 LYS cc_start: 0.9507 (mmmm) cc_final: 0.9144 (mmmm) REVERT: 0 14 MET cc_start: 0.8972 (ptp) cc_final: 0.8683 (mpp) REVERT: 0 31 LYS cc_start: 0.9296 (mmmt) cc_final: 0.9071 (mmtp) REVERT: 1 29 LYS cc_start: 0.8890 (mmmm) cc_final: 0.8646 (mmtm) REVERT: 1 38 PHE cc_start: 0.7870 (t80) cc_final: 0.7660 (t80) REVERT: 1 39 ASP cc_start: 0.9121 (t0) cc_final: 0.8603 (t0) REVERT: 1 46 VAL cc_start: 0.9543 (t) cc_final: 0.9141 (p) REVERT: 1 47 ILE cc_start: 0.9387 (mp) cc_final: 0.9094 (tp) REVERT: 2 8 SER cc_start: 0.9007 (t) cc_final: 0.8647 (m) REVERT: 2 12 ARG cc_start: 0.9173 (ttm-80) cc_final: 0.8639 (ttm-80) REVERT: 2 13 ASN cc_start: 0.9187 (m-40) cc_final: 0.8259 (t0) REVERT: 2 26 ASN cc_start: 0.9645 (m-40) cc_final: 0.9324 (m-40) REVERT: 2 28 ARG cc_start: 0.9516 (mpp80) cc_final: 0.8913 (mpp80) REVERT: 3 15 LYS cc_start: 0.8856 (tppp) cc_final: 0.8560 (tptp) REVERT: 3 27 ASN cc_start: 0.8808 (m-40) cc_final: 0.8382 (t0) REVERT: 4 1 MET cc_start: 0.7912 (tmm) cc_final: 0.7673 (tmm) REVERT: 4 16 ILE cc_start: 0.9600 (mm) cc_final: 0.9261 (mt) REVERT: 4 18 LYS cc_start: 0.9245 (tttt) cc_final: 0.8974 (tptm) REVERT: b 51 GLU cc_start: 0.9323 (pt0) cc_final: 0.9120 (pp20) REVERT: b 107 ARG cc_start: 0.9631 (ptm-80) cc_final: 0.9210 (ttp-110) REVERT: b 153 MET cc_start: 0.8897 (OUTLIER) cc_final: 0.8683 (mmm) REVERT: b 174 GLU cc_start: 0.7511 (tt0) cc_final: 0.6697 (tt0) REVERT: b 177 ASN cc_start: 0.8652 (m-40) cc_final: 0.8206 (m110) REVERT: b 183 PHE cc_start: 0.8144 (p90) cc_final: 0.7941 (p90) REVERT: b 202 ASN cc_start: 0.7053 (OUTLIER) cc_final: 0.5716 (t0) REVERT: b 206 ILE cc_start: 0.9254 (pt) cc_final: 0.9001 (mp) REVERT: b 221 ARG cc_start: 0.9301 (ttm110) cc_final: 0.9027 (mtt-85) REVERT: c 5 HIS cc_start: 0.8271 (t-90) cc_final: 0.7875 (t-90) REVERT: c 11 LEU cc_start: 0.9412 (mt) cc_final: 0.8962 (mt) REVERT: c 24 ASN cc_start: 0.8367 (t0) cc_final: 0.7962 (t0) REVERT: c 33 ASP cc_start: 0.9074 (m-30) cc_final: 0.8866 (m-30) REVERT: c 122 GLN cc_start: 0.9377 (mt0) cc_final: 0.9063 (mt0) REVERT: c 149 LYS cc_start: 0.9329 (tmmt) cc_final: 0.8940 (tmmt) REVERT: c 180 ASP cc_start: 0.8946 (t70) cc_final: 0.8582 (t0) REVERT: c 182 ASP cc_start: 0.8117 (t0) cc_final: 0.7748 (t0) REVERT: c 205 GLU cc_start: 0.8711 (tm-30) cc_final: 0.8453 (tm-30) REVERT: d 53 GLN cc_start: 0.9286 (mt0) cc_final: 0.8662 (tt0) REVERT: d 75 TYR cc_start: 0.9411 (t80) cc_final: 0.9187 (t80) REVERT: d 77 GLU cc_start: 0.9310 (tp30) cc_final: 0.8542 (tp30) REVERT: d 118 SER cc_start: 0.9473 (t) cc_final: 0.8981 (t) REVERT: d 130 ASN cc_start: 0.8723 (m-40) cc_final: 0.8025 (t0) REVERT: d 139 ASN cc_start: 0.9085 (m-40) cc_final: 0.8701 (p0) REVERT: d 140 ASP cc_start: 0.6538 (m-30) cc_final: 0.6289 (m-30) REVERT: d 195 ASN cc_start: 0.8490 (t0) cc_final: 0.8212 (t0) REVERT: e 35 LEU cc_start: 0.9194 (tp) cc_final: 0.8940 (tt) REVERT: e 49 TYR cc_start: 0.8480 (t80) cc_final: 0.8101 (t80) REVERT: e 51 LYS cc_start: 0.8887 (ptmt) cc_final: 0.8609 (ptmt) REVERT: e 60 GLN cc_start: 0.8712 (tp40) cc_final: 0.8022 (tp-100) REVERT: e 95 MET cc_start: 0.9067 (ptm) cc_final: 0.8389 (ppp) REVERT: e 123 LEU cc_start: 0.8076 (mt) cc_final: 0.7814 (pp) REVERT: e 127 TYR cc_start: 0.8394 (m-10) cc_final: 0.8067 (m-10) REVERT: e 137 ARG cc_start: 0.9227 (mtp85) cc_final: 0.8828 (mtp85) REVERT: e 155 LYS cc_start: 0.9328 (ptmt) cc_final: 0.9064 (ptmt) REVERT: e 156 ARG cc_start: 0.8467 (ttp-170) cc_final: 0.8225 (tmt170) REVERT: f 9 MET cc_start: 0.8793 (mpp) cc_final: 0.8285 (mpp) REVERT: f 21 MET cc_start: 0.9446 (mtp) cc_final: 0.9176 (mmm) REVERT: f 46 GLN cc_start: 0.8629 (tp40) cc_final: 0.8388 (tp40) REVERT: f 56 LYS cc_start: 0.8202 (tttt) cc_final: 0.7504 (tptp) REVERT: f 88 MET cc_start: 0.8895 (ptm) cc_final: 0.8111 (ppp) REVERT: f 89 VAL cc_start: 0.9169 (p) cc_final: 0.8909 (m) REVERT: f 90 MET cc_start: 0.8423 (mmm) cc_final: 0.8077 (mmm) REVERT: g 27 ASN cc_start: 0.9024 (m-40) cc_final: 0.8753 (t0) REVERT: g 55 LYS cc_start: 0.9629 (mmtt) cc_final: 0.9165 (mptt) REVERT: g 115 MET cc_start: 0.8434 (ttt) cc_final: 0.7864 (ptm) REVERT: g 129 ASN cc_start: 0.8955 (t0) cc_final: 0.8704 (m-40) REVERT: h 44 PHE cc_start: 0.8958 (m-80) cc_final: 0.8496 (m-10) REVERT: h 113 ARG cc_start: 0.9276 (mmm-85) cc_final: 0.8323 (mmm160) REVERT: h 117 GLN cc_start: 0.9290 (mm-40) cc_final: 0.9043 (mp-120) REVERT: i 19 PHE cc_start: 0.8149 (m-80) cc_final: 0.7576 (m-80) REVERT: i 45 MET cc_start: 0.8436 (ptp) cc_final: 0.8108 (ppp) REVERT: i 74 GLN cc_start: 0.9158 (mt0) cc_final: 0.8887 (mt0) REVERT: i 102 PHE cc_start: 0.8812 (m-80) cc_final: 0.8464 (m-10) REVERT: i 113 LYS cc_start: 0.7377 (tptp) cc_final: 0.7004 (tptp) REVERT: i 118 ARG cc_start: 0.7320 (mtm-85) cc_final: 0.6887 (mtm-85) REVERT: j 37 ARG cc_start: 0.7772 (mmm-85) cc_final: 0.7413 (mmm-85) REVERT: j 42 LEU cc_start: 0.7864 (mt) cc_final: 0.7620 (mt) REVERT: j 45 ARG cc_start: 0.7509 (tpt-90) cc_final: 0.7191 (tpt-90) REVERT: j 63 ASP cc_start: 0.7811 (t0) cc_final: 0.7513 (t70) REVERT: j 64 GLN cc_start: 0.9050 (mm110) cc_final: 0.8812 (mm-40) REVERT: j 69 THR cc_start: 0.9547 (OUTLIER) cc_final: 0.9308 (p) REVERT: j 97 ASP cc_start: 0.9323 (t70) cc_final: 0.8416 (t70) REVERT: j 99 GLN cc_start: 0.9380 (mt0) cc_final: 0.8673 (mp10) REVERT: k 13 LYS cc_start: 0.9100 (mmtt) cc_final: 0.8883 (ptmm) REVERT: k 60 PHE cc_start: 0.9304 (t80) cc_final: 0.8638 (t80) REVERT: k 63 GLN cc_start: 0.9645 (tt0) cc_final: 0.9303 (pt0) REVERT: k 76 TYR cc_start: 0.8965 (m-80) cc_final: 0.8699 (m-10) REVERT: k 81 LEU cc_start: 0.9060 (pt) cc_final: 0.8627 (mp) REVERT: k 82 GLU cc_start: 0.8319 (pm20) cc_final: 0.8116 (pm20) REVERT: k 84 MET cc_start: 0.7812 (ttp) cc_final: 0.7605 (ttt) REVERT: k 86 LYS cc_start: 0.8710 (mtpt) cc_final: 0.8494 (mtmt) REVERT: k 97 ARG cc_start: 0.8926 (mtm110) cc_final: 0.8501 (mtm110) REVERT: k 106 ILE cc_start: 0.8937 (mm) cc_final: 0.8699 (mt) REVERT: l 32 VAL cc_start: 0.9028 (t) cc_final: 0.8624 (p) REVERT: l 37 TYR cc_start: 0.9472 (p90) cc_final: 0.8889 (p90) REVERT: l 45 ASN cc_start: 0.7507 (m-40) cc_final: 0.6830 (m-40) REVERT: l 58 ASN cc_start: 0.9014 (p0) cc_final: 0.8725 (p0) REVERT: l 69 GLU cc_start: 0.7930 (mp0) cc_final: 0.7666 (mp0) REVERT: l 71 HIS cc_start: 0.7962 (p90) cc_final: 0.7721 (p90) REVERT: l 110 LYS cc_start: 0.9042 (mmtm) cc_final: 0.8811 (mmtm) REVERT: m 65 GLU cc_start: 0.8552 (mm-30) cc_final: 0.8119 (mm-30) REVERT: m 99 GLN cc_start: 0.8239 (mp10) cc_final: 0.7653 (mp10) REVERT: n 6 LYS cc_start: 0.9537 (ptmt) cc_final: 0.9330 (ptpp) REVERT: n 34 ASN cc_start: 0.6660 (p0) cc_final: 0.6434 (p0) REVERT: n 47 LYS cc_start: 0.9542 (mttt) cc_final: 0.9318 (mtmm) REVERT: o 39 GLN cc_start: 0.8799 (mm-40) cc_final: 0.8352 (mm-40) REVERT: o 48 ASP cc_start: 0.7957 (t0) cc_final: 0.7234 (t0) REVERT: o 72 LYS cc_start: 0.9353 (tppt) cc_final: 0.9097 (tppt) REVERT: o 82 GLU cc_start: 0.9340 (tp30) cc_final: 0.9107 (pp20) REVERT: p 12 LYS cc_start: 0.9093 (ttpt) cc_final: 0.8443 (ptmm) REVERT: p 35 ARG cc_start: 0.9268 (ptm-80) cc_final: 0.8718 (ttt180) REVERT: q 15 LYS cc_start: 0.9248 (pttm) cc_final: 0.8362 (ptmm) REVERT: q 20 ILE cc_start: 0.9209 (tt) cc_final: 0.8915 (mm) REVERT: q 76 ARG cc_start: 0.8773 (ttp80) cc_final: 0.8480 (ttp80) REVERT: r 41 SER cc_start: 0.8676 (p) cc_final: 0.8370 (t) REVERT: r 49 LYS cc_start: 0.8884 (OUTLIER) cc_final: 0.8109 (ptmt) REVERT: r 52 ARG cc_start: 0.8946 (mtm-85) cc_final: 0.8349 (mtm-85) REVERT: r 56 ARG cc_start: 0.8752 (mtp85) cc_final: 0.8387 (mtp85) REVERT: s 19 GLU cc_start: 0.9286 (mm-30) cc_final: 0.8933 (mt-10) REVERT: s 31 ARG cc_start: 0.8359 (mtp85) cc_final: 0.7736 (mtp85) REVERT: s 36 ARG cc_start: 0.7677 (ptm160) cc_final: 0.7361 (ptm160) REVERT: s 43 MET cc_start: 0.9099 (mtp) cc_final: 0.8780 (mtp) REVERT: s 60 PHE cc_start: 0.9384 (t80) cc_final: 0.9145 (t80) REVERT: s 61 VAL cc_start: 0.9239 (t) cc_final: 0.8510 (t) REVERT: s 65 MET cc_start: 0.9064 (ptm) cc_final: 0.8627 (ppp) REVERT: t 14 GLU cc_start: 0.9165 (tp30) cc_final: 0.8944 (tm-30) REVERT: t 23 ARG cc_start: 0.9465 (mmm-85) cc_final: 0.9195 (mmm-85) REVERT: t 27 MET cc_start: 0.9685 (tmm) cc_final: 0.9333 (tmm) REVERT: t 47 GLN cc_start: 0.9525 (tp-100) cc_final: 0.9112 (tp-100) REVERT: t 48 LYS cc_start: 0.9654 (tptp) cc_final: 0.9431 (ptmt) REVERT: u 30 GLU cc_start: 0.8493 (pm20) cc_final: 0.8046 (pm20) REVERT: u 35 GLU cc_start: 0.7687 (tp30) cc_final: 0.7430 (tp30) REVERT: v 110 ASN cc_start: 0.8346 (m-40) cc_final: 0.7632 (m-40) REVERT: v 134 MET cc_start: 0.9486 (tpp) cc_final: 0.8837 (tpp) REVERT: v 138 TYR cc_start: 0.8973 (t80) cc_final: 0.8474 (t80) REVERT: v 166 ILE cc_start: 0.8868 (mm) cc_final: 0.8438 (mm) REVERT: v 214 LEU cc_start: 0.7717 (OUTLIER) cc_final: 0.7395 (tm) REVERT: v 248 HIS cc_start: 0.9079 (t-90) cc_final: 0.8769 (t70) REVERT: v 263 GLN cc_start: 0.8340 (mt0) cc_final: 0.7892 (mt0) REVERT: v 279 HIS cc_start: 0.9016 (t-90) cc_final: 0.8711 (t70) REVERT: v 328 ARG cc_start: 0.8101 (mtt180) cc_final: 0.7535 (mtt90) REVERT: v 330 ASP cc_start: 0.8866 (m-30) cc_final: 0.8614 (p0) REVERT: v 333 MET cc_start: 0.8914 (mmm) cc_final: 0.8568 (mmm) REVERT: v 342 GLU cc_start: 0.9212 (tm-30) cc_final: 0.8977 (tm-30) REVERT: w 86 LEU cc_start: 0.8810 (mt) cc_final: 0.8561 (tt) REVERT: w 152 MET cc_start: 0.8912 (mpm) cc_final: 0.8220 (ppp) REVERT: w 178 LEU cc_start: 0.9394 (mt) cc_final: 0.9029 (tp) REVERT: w 268 MET cc_start: 0.8896 (mmm) cc_final: 0.8318 (mmm) REVERT: w 272 LEU cc_start: 0.9284 (mt) cc_final: 0.9051 (pp) REVERT: w 318 MET cc_start: 0.8828 (mmp) cc_final: 0.7926 (mmp) REVERT: w 330 LYS cc_start: 0.8416 (tmmt) cc_final: 0.8151 (ttpp) REVERT: w 385 MET cc_start: 0.7884 (ptp) cc_final: 0.7529 (ttp) REVERT: w 410 LYS cc_start: 0.9335 (mmmm) cc_final: 0.8989 (pttt) REVERT: w 426 GLN cc_start: 0.7647 (mp10) cc_final: 0.7136 (tp-100) REVERT: w 435 ASP cc_start: 0.8259 (m-30) cc_final: 0.7942 (t0) REVERT: w 508 MET cc_start: 0.9017 (tpp) cc_final: 0.8786 (tpp) REVERT: w 512 ARG cc_start: 0.9116 (mmm160) cc_final: 0.8765 (mmm160) REVERT: w 518 TYR cc_start: 0.8563 (p90) cc_final: 0.8238 (p90) outliers start: 267 outliers final: 163 residues processed: 2356 average time/residue: 1.3601 time to fit residues: 5457.0870 Evaluate side-chains 2252 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 2078 time to evaluate : 6.698 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 23 LEU Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 32 ASN Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 193 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 97 ASN Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 176 PHE Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain H residue 145 ASN Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain J residue 11 VAL Chi-restraints excluded: chain J residue 100 VAL Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 106 GLU Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 106 ASP Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 106 ASP Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 87 ILE Chi-restraints excluded: chain P residue 7 LEU Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain Q residue 36 GLN Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain Q residue 110 GLU Chi-restraints excluded: chain R residue 22 LEU Chi-restraints excluded: chain R residue 25 LEU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain S residue 12 SER Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 26 ASN Chi-restraints excluded: chain V residue 47 VAL Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain W residue 51 ARG Chi-restraints excluded: chain W residue 65 PHE Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain X residue 65 THR Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 8 THR 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 1 residue 20 TYR Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 41 ARG Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 34 LYS Chi-restraints excluded: chain 3 residue 54 LEU Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 49 PHE Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 153 MET Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain c residue 30 ASP Chi-restraints excluded: chain c residue 52 SER Chi-restraints excluded: chain c residue 68 HIS Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 84 ASN Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 79 THR Chi-restraints excluded: chain e residue 114 LEU Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 74 LEU Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 28 ILE Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain g residue 147 ASN Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 34 LEU Chi-restraints excluded: chain i residue 66 VAL Chi-restraints excluded: chain i residue 72 SER Chi-restraints excluded: chain i residue 78 ILE Chi-restraints excluded: chain i residue 111 GLU Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 76 ILE Chi-restraints excluded: chain k residue 31 VAL Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 80 ASN Chi-restraints excluded: chain l residue 20 VAL Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain n residue 19 TYR Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain p residue 18 GLN Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 71 VAL Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 69 THR Chi-restraints excluded: chain r residue 34 GLU Chi-restraints excluded: chain r residue 49 LYS Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 16 ARG Chi-restraints excluded: chain u residue 39 LYS Chi-restraints excluded: chain v residue 150 SER Chi-restraints excluded: chain v residue 198 THR Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 224 ILE Chi-restraints excluded: chain v residue 236 HIS Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 306 ARG Chi-restraints excluded: chain v residue 318 THR Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain w residue 109 CYS Chi-restraints excluded: chain w residue 110 LEU Chi-restraints excluded: chain w residue 206 ILE Chi-restraints excluded: chain w residue 269 LEU Chi-restraints excluded: chain w residue 372 THR Chi-restraints excluded: chain w residue 401 ILE Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 453 LEU Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 520 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1101 random chunks: chunk 989 optimal weight: 9.9990 chunk 753 optimal weight: 20.0000 chunk 519 optimal weight: 10.0000 chunk 110 optimal weight: 20.0000 chunk 478 optimal weight: 20.0000 chunk 672 optimal weight: 20.0000 chunk 1005 optimal weight: 4.9990 chunk 1064 optimal weight: 9.9990 chunk 525 optimal weight: 20.0000 chunk 952 optimal weight: 20.0000 chunk 286 optimal weight: 20.0000 overall best weight: 10.9994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 238 ASN C 242 HIS C 250 GLN D 134 HIS E 62 GLN G 29 ASN ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 72 ASN ** G 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 ASN H 66 ASN K 82 ASN K 93 GLN L 104 GLN ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 ASN ** O 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 36 GLN ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 18 GLN ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 12 GLN ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 35 GLN ** b 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 68 HIS h 75 GLN i 31 GLN k 14 GLN ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 18 GLN p 63 GLN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 2 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 320 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8681 moved from start: 0.5573 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.150 164066 Z= 0.431 Angle : 0.841 15.947 244524 Z= 0.431 Chirality : 0.042 0.328 31117 Planarity : 0.007 0.140 13782 Dihedral : 23.829 179.760 79773 Min Nonbonded Distance : 1.899 Molprobity Statistics. All-atom Clashscore : 34.00 Ramachandran Plot: Outliers : 0.34 % Allowed : 9.90 % Favored : 89.76 % Rotamer: Outliers : 9.01 % Allowed : 23.83 % Favored : 67.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.30 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.15 (0.10), residues: 6535 helix: -0.35 (0.11), residues: 2021 sheet: -1.45 (0.15), residues: 1135 loop : -2.12 (0.10), residues: 3379 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.003 TRP g 102 HIS 0.063 0.003 HIS c 68 PHE 0.052 0.004 PHE w 301 TYR 0.043 0.004 TYR V 57 ARG 0.042 0.001 ARG F 177 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2690 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 487 poor density : 2203 time to evaluate : 6.932 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: C 22 GLU cc_start: 0.9328 (mt-10) cc_final: 0.9056 (mp0) REVERT: C 29 PHE cc_start: 0.9427 (t80) cc_final: 0.8564 (t80) REVERT: C 50 THR cc_start: 0.9615 (OUTLIER) cc_final: 0.9083 (p) REVERT: C 59 GLN cc_start: 0.8889 (mt0) cc_final: 0.8061 (mt0) REVERT: C 83 ASP cc_start: 0.8413 (t0) cc_final: 0.8174 (t0) REVERT: C 97 ASP cc_start: 0.7219 (p0) cc_final: 0.6735 (p0) REVERT: C 113 ASP cc_start: 0.8162 (m-30) cc_final: 0.7961 (m-30) REVERT: C 131 MET cc_start: 0.8288 (mpp) cc_final: 0.7928 (mpp) REVERT: C 206 LYS cc_start: 0.7993 (ttpp) cc_final: 0.7704 (ttpp) REVERT: C 224 MET cc_start: 0.8240 (mmt) cc_final: 0.7984 (mmt) REVERT: C 250 GLN cc_start: 0.8907 (tp40) cc_final: 0.8456 (tm-30) REVERT: C 266 ILE cc_start: 0.9469 (mt) cc_final: 0.9267 (mt) REVERT: D 28 GLU cc_start: 0.8662 (tm-30) cc_final: 0.7980 (tm-30) REVERT: D 30 GLU cc_start: 0.8933 (mm-30) cc_final: 0.8607 (mm-30) REVERT: D 36 GLN cc_start: 0.8634 (tt0) cc_final: 0.8404 (tm-30) REVERT: D 49 GLN cc_start: 0.8662 (OUTLIER) cc_final: 0.8271 (pp30) REVERT: D 90 PHE cc_start: 0.9288 (m-80) cc_final: 0.8524 (m-80) REVERT: D 94 GLN cc_start: 0.9288 (tt0) cc_final: 0.7927 (tm-30) REVERT: D 125 TRP cc_start: 0.9509 (m100) cc_final: 0.8997 (m100) REVERT: D 126 ASN cc_start: 0.9472 (m-40) cc_final: 0.9187 (m-40) REVERT: D 168 GLU cc_start: 0.8645 (mt-10) cc_final: 0.8433 (mt-10) REVERT: E 1 MET cc_start: 0.8761 (mmm) cc_final: 0.8506 (mmm) REVERT: E 35 TYR cc_start: 0.9236 (t80) cc_final: 0.8553 (t80) REVERT: E 57 LYS cc_start: 0.9228 (tmmt) cc_final: 0.8853 (tmtt) REVERT: E 58 LYS cc_start: 0.9178 (mtpp) cc_final: 0.8935 (mmmt) REVERT: E 188 MET cc_start: 0.8930 (tpp) cc_final: 0.8316 (tpp) REVERT: F 41 GLU cc_start: 0.9440 (mm-30) cc_final: 0.9148 (mm-30) REVERT: F 78 ILE cc_start: 0.9211 (tp) cc_final: 0.8974 (pt) REVERT: G 94 ARG cc_start: 0.9342 (tpp80) cc_final: 0.8907 (tpp80) REVERT: G 100 ASN cc_start: 0.9243 (p0) cc_final: 0.8882 (p0) REVERT: G 123 GLU cc_start: 0.9091 (tp30) cc_final: 0.8865 (tp30) REVERT: G 136 ASP cc_start: 0.8938 (t0) cc_final: 0.8700 (t0) REVERT: G 148 ARG cc_start: 0.9602 (ttt-90) cc_final: 0.9390 (ttt-90) REVERT: G 169 ARG cc_start: 0.8842 (tpp80) cc_final: 0.8209 (mmm160) REVERT: H 1 MET cc_start: 0.8879 (mmm) cc_final: 0.8659 (tpp) REVERT: H 7 ASP cc_start: 0.7971 (t0) cc_final: 0.7078 (p0) REVERT: H 22 LYS cc_start: 0.9322 (mtpp) cc_final: 0.9104 (mtpt) REVERT: H 25 TYR cc_start: 0.9434 (t80) cc_final: 0.8985 (t80) REVERT: H 33 GLN cc_start: 0.9367 (mt0) cc_final: 0.9038 (mt0) REVERT: H 75 LEU cc_start: 0.7248 (OUTLIER) cc_final: 0.6998 (pt) REVERT: H 87 GLU cc_start: 0.6904 (mp0) cc_final: 0.5464 (mp0) REVERT: H 121 VAL cc_start: 0.9305 (m) cc_final: 0.9037 (p) REVERT: I 16 MET cc_start: 0.4933 (tmm) cc_final: 0.4728 (ppp) REVERT: J 19 ASP cc_start: 0.7662 (t70) cc_final: 0.7384 (t0) REVERT: J 67 ASN cc_start: 0.8680 (m-40) cc_final: 0.7739 (t0) REVERT: J 74 TYR cc_start: 0.8734 (m-80) cc_final: 0.8396 (m-80) REVERT: J 89 PHE cc_start: 0.9403 (t80) cc_final: 0.9144 (t80) REVERT: J 90 GLU cc_start: 0.9155 (mm-30) cc_final: 0.8695 (mm-30) REVERT: J 91 GLU cc_start: 0.8527 (tm-30) cc_final: 0.8266 (tm-30) REVERT: J 92 MET cc_start: 0.9596 (tpp) cc_final: 0.9340 (mmm) REVERT: J 96 ARG cc_start: 0.9008 (mmm160) cc_final: 0.8460 (mmm160) REVERT: J 106 LYS cc_start: 0.9815 (ttmm) cc_final: 0.9526 (ttmm) REVERT: J 109 LEU cc_start: 0.9365 (tp) cc_final: 0.9143 (tp) REVERT: J 136 GLN cc_start: 0.8750 (mp10) cc_final: 0.8416 (mp10) REVERT: K 1 MET cc_start: 0.8844 (mmm) cc_final: 0.8109 (mmt) REVERT: K 7 MET cc_start: 0.9042 (mmt) cc_final: 0.8493 (mmp) REVERT: K 17 ARG cc_start: 0.9127 (tpp80) cc_final: 0.8840 (tpp80) REVERT: K 20 MET cc_start: 0.9167 (ttp) cc_final: 0.8680 (ttt) REVERT: K 25 LEU cc_start: 0.8817 (mt) cc_final: 0.8382 (mt) REVERT: K 44 LYS cc_start: 0.9642 (mmmt) cc_final: 0.9133 (mmtt) REVERT: K 54 LYS cc_start: 0.9638 (ttpt) cc_final: 0.9225 (tptp) REVERT: K 64 ARG cc_start: 0.8950 (mtm-85) cc_final: 0.7918 (mtm-85) REVERT: K 71 ARG cc_start: 0.9337 (tpp80) cc_final: 0.9092 (tpp80) REVERT: K 78 ARG cc_start: 0.8530 (mtt90) cc_final: 0.8232 (mtt180) REVERT: K 79 PHE cc_start: 0.8984 (m-10) cc_final: 0.8679 (m-10) REVERT: K 91 SER cc_start: 0.9567 (m) cc_final: 0.9260 (t) REVERT: K 105 ARG cc_start: 0.8511 (tpt170) cc_final: 0.8291 (tpm170) REVERT: K 111 LYS cc_start: 0.9668 (ptpt) cc_final: 0.9459 (ttpp) REVERT: K 114 LYS cc_start: 0.9555 (mtpp) cc_final: 0.9199 (mtmt) REVERT: L 25 SER cc_start: 0.9458 (t) cc_final: 0.9150 (p) REVERT: L 38 GLN cc_start: 0.9504 (tp-100) cc_final: 0.9047 (tp-100) REVERT: L 67 THR cc_start: 0.9440 (m) cc_final: 0.8813 (p) REVERT: L 106 GLU cc_start: 0.8891 (OUTLIER) cc_final: 0.8683 (mm-30) REVERT: L 135 ILE cc_start: 0.9469 (OUTLIER) cc_final: 0.9048 (tp) REVERT: M 17 ASN cc_start: 0.8209 (t0) cc_final: 0.7635 (t0) REVERT: M 45 GLN cc_start: 0.9449 (mt0) cc_final: 0.9131 (mp10) REVERT: M 60 GLN cc_start: 0.9464 (pm20) cc_final: 0.9175 (pm20) REVERT: M 68 PHE cc_start: 0.8557 (t80) cc_final: 0.8059 (t80) REVERT: M 82 MET cc_start: 0.7316 (ttm) cc_final: 0.6809 (ttm) REVERT: M 108 VAL cc_start: 0.9183 (m) cc_final: 0.8956 (p) REVERT: M 110 GLU cc_start: 0.8614 (tm-30) cc_final: 0.8255 (tm-30) REVERT: M 130 PHE cc_start: 0.9181 (t80) cc_final: 0.8892 (t80) REVERT: N 5 LYS cc_start: 0.9513 (mtmm) cc_final: 0.9160 (mtpp) REVERT: N 10 LEU cc_start: 0.9766 (mt) cc_final: 0.9521 (mm) REVERT: N 24 MET cc_start: 0.9207 (mtp) cc_final: 0.8647 (tpp) REVERT: N 34 ILE cc_start: 0.9572 (pt) cc_final: 0.9355 (mt) REVERT: N 40 LYS cc_start: 0.9430 (mttp) cc_final: 0.8784 (mttp) REVERT: N 74 GLU cc_start: 0.9118 (mm-30) cc_final: 0.8757 (mm-30) REVERT: N 78 LYS cc_start: 0.9170 (ttmt) cc_final: 0.8463 (ttpt) REVERT: N 82 GLU cc_start: 0.8879 (mp0) cc_final: 0.8429 (mp0) REVERT: N 110 MET cc_start: 0.8964 (mmm) cc_final: 0.8753 (mmm) REVERT: O 26 LEU cc_start: 0.9564 (mm) cc_final: 0.9244 (mm) REVERT: O 46 GLU cc_start: 0.8264 (pm20) cc_final: 0.7807 (pm20) REVERT: O 62 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8286 (mm) REVERT: O 92 PHE cc_start: 0.8860 (t80) cc_final: 0.8104 (t80) REVERT: O 93 ASP cc_start: 0.8936 (t0) cc_final: 0.8355 (t70) REVERT: O 116 GLN cc_start: 0.9364 (tm-30) cc_final: 0.8998 (tm-30) REVERT: P 6 GLN cc_start: 0.9312 (tm-30) cc_final: 0.8889 (tm-30) REVERT: P 33 GLU cc_start: 0.8903 (tp30) cc_final: 0.8604 (tp30) REVERT: P 55 HIS cc_start: 0.9280 (m90) cc_final: 0.8910 (m170) REVERT: P 74 GLN cc_start: 0.9081 (mp10) cc_final: 0.8556 (mp10) REVERT: Q 24 TYR cc_start: 0.9221 (t80) cc_final: 0.8726 (t80) REVERT: Q 30 VAL cc_start: 0.8955 (OUTLIER) cc_final: 0.8188 (p) REVERT: Q 60 TRP cc_start: 0.9565 (m-10) cc_final: 0.9023 (m-10) REVERT: R 2 TYR cc_start: 0.8762 (p90) cc_final: 0.8390 (p90) REVERT: R 45 GLU cc_start: 0.8745 (tm-30) cc_final: 0.8494 (tm-30) REVERT: R 53 PHE cc_start: 0.8895 (m-10) cc_final: 0.8695 (m-80) REVERT: R 73 LYS cc_start: 0.8918 (mmmt) cc_final: 0.8607 (mmmt) REVERT: R 83 TYR cc_start: 0.9296 (t80) cc_final: 0.8938 (t80) REVERT: S 6 LYS cc_start: 0.9037 (ptpt) cc_final: 0.8665 (mtmm) REVERT: S 18 ARG cc_start: 0.9325 (ttm170) cc_final: 0.8783 (mtt-85) REVERT: S 31 GLN cc_start: 0.9532 (mt0) cc_final: 0.9185 (mt0) REVERT: S 53 SER cc_start: 0.8890 (t) cc_final: 0.8533 (p) REVERT: S 65 ASP cc_start: 0.8516 (t70) cc_final: 0.8257 (t70) REVERT: S 77 ASP cc_start: 0.8832 (p0) cc_final: 0.8479 (p0) REVERT: S 90 LYS cc_start: 0.9576 (mmtp) cc_final: 0.9269 (mmtt) REVERT: T 12 ARG cc_start: 0.8814 (tpp80) cc_final: 0.8441 (tpp80) REVERT: T 25 GLU cc_start: 0.9021 (pp20) cc_final: 0.8804 (pp20) REVERT: T 68 LYS cc_start: 0.9185 (mmtm) cc_final: 0.8880 (mmtm) REVERT: U 36 GLU cc_start: 0.9017 (pm20) cc_final: 0.8795 (pm20) REVERT: U 59 GLU cc_start: 0.9017 (OUTLIER) cc_final: 0.8723 (mm-30) REVERT: U 60 LYS cc_start: 0.9134 (mmmt) cc_final: 0.8840 (ttpp) REVERT: U 76 THR cc_start: 0.8723 (p) cc_final: 0.8512 (p) REVERT: U 86 PHE cc_start: 0.8996 (OUTLIER) cc_final: 0.7938 (m-80) REVERT: U 87 GLU cc_start: 0.9000 (OUTLIER) cc_final: 0.8618 (mp0) REVERT: U 93 ARG cc_start: 0.9020 (OUTLIER) cc_final: 0.8632 (mtt180) REVERT: V 49 ASN cc_start: 0.9153 (m-40) cc_final: 0.8906 (m110) REVERT: V 50 MET cc_start: 0.9255 (mtp) cc_final: 0.9023 (ptp) REVERT: V 91 PHE cc_start: 0.9416 (m-80) cc_final: 0.9081 (m-10) REVERT: W 16 ARG cc_start: 0.9286 (mmt-90) cc_final: 0.8548 (mtt90) REVERT: W 22 PHE cc_start: 0.9012 (m-80) cc_final: 0.8721 (m-10) REVERT: W 58 LYS cc_start: 0.9187 (mtpt) cc_final: 0.8759 (mtpt) REVERT: W 64 LYS cc_start: 0.9094 (tptm) cc_final: 0.8769 (tppt) REVERT: W 66 GLU cc_start: 0.8166 (mp0) cc_final: 0.7354 (mp0) REVERT: W 68 LYS cc_start: 0.9178 (pttt) cc_final: 0.8861 (ptpt) REVERT: X 15 ASN cc_start: 0.9113 (m-40) cc_final: 0.8502 (m-40) REVERT: X 16 ASN cc_start: 0.9297 (m-40) cc_final: 0.8807 (m-40) REVERT: X 24 THR cc_start: 0.9682 (m) cc_final: 0.9179 (p) REVERT: X 39 VAL cc_start: 0.9537 (t) cc_final: 0.9285 (p) REVERT: X 55 MET cc_start: 0.9137 (tpp) cc_final: 0.8920 (tpp) REVERT: X 69 GLU cc_start: 0.9447 (tp30) cc_final: 0.9060 (tp30) REVERT: Y 13 GLU cc_start: 0.9159 (mm-30) cc_final: 0.8712 (mm-30) REVERT: Y 26 PHE cc_start: 0.9410 (t80) cc_final: 0.9056 (t80) REVERT: Y 38 GLN cc_start: 0.9095 (mm110) cc_final: 0.8880 (mm-40) REVERT: Y 40 SER cc_start: 0.9132 (p) cc_final: 0.8880 (t) REVERT: Y 48 ARG cc_start: 0.8832 (mmp80) cc_final: 0.8580 (mmp80) REVERT: Y 55 THR cc_start: 0.8519 (OUTLIER) cc_final: 0.8034 (p) REVERT: Z 5 LYS cc_start: 0.9366 (mmmm) cc_final: 0.9141 (mmmt) REVERT: Z 13 ILE cc_start: 0.8249 (mm) cc_final: 0.8027 (mm) REVERT: Z 15 ARG cc_start: 0.8853 (mmm160) cc_final: 0.7929 (mmm-85) REVERT: Z 38 GLU cc_start: 0.8834 (pp20) cc_final: 0.8549 (pp20) REVERT: Z 52 PHE cc_start: 0.9503 (p90) cc_final: 0.8988 (p90) REVERT: 0 4 GLN cc_start: 0.8260 (tm-30) cc_final: 0.7729 (tm-30) REVERT: 0 11 LYS cc_start: 0.9623 (mmmm) cc_final: 0.9349 (mmmm) REVERT: 0 14 MET cc_start: 0.9075 (ptp) cc_final: 0.8763 (mpp) REVERT: 1 6 GLU cc_start: 0.8597 (pm20) cc_final: 0.8246 (pm20) REVERT: 1 24 LYS cc_start: 0.8864 (tmmt) cc_final: 0.8211 (pptt) REVERT: 1 29 LYS cc_start: 0.9335 (mmmm) cc_final: 0.8974 (mmtp) REVERT: 1 39 ASP cc_start: 0.9443 (t0) cc_final: 0.8892 (t0) REVERT: 2 12 ARG cc_start: 0.9254 (ttm-80) cc_final: 0.7995 (ttt90) REVERT: 2 13 ASN cc_start: 0.9349 (m-40) cc_final: 0.8641 (t0) REVERT: 2 18 PHE cc_start: 0.9346 (t80) cc_final: 0.9066 (t80) REVERT: 2 28 ARG cc_start: 0.9498 (mpp80) cc_final: 0.8999 (mpp80) REVERT: 2 33 ARG cc_start: 0.9385 (mtm-85) cc_final: 0.8952 (ttp-110) REVERT: 2 35 ARG cc_start: 0.9229 (tpp80) cc_final: 0.8999 (tpp80) REVERT: 2 37 LYS cc_start: 0.9376 (tttm) cc_final: 0.9082 (tttp) REVERT: 4 16 ILE cc_start: 0.9664 (mm) cc_final: 0.9326 (mt) REVERT: 4 18 LYS cc_start: 0.9273 (tttt) cc_final: 0.8865 (tptm) REVERT: 4 22 VAL cc_start: 0.8647 (t) cc_final: 0.8202 (p) REVERT: 4 36 ARG cc_start: 0.8554 (tpt-90) cc_final: 0.8322 (tpt-90) REVERT: b 8 MET cc_start: 0.7827 (tmm) cc_final: 0.7489 (tmm) REVERT: b 21 TYR cc_start: 0.9210 (OUTLIER) cc_final: 0.8729 (p90) REVERT: b 50 ASN cc_start: 0.9757 (t0) cc_final: 0.9556 (m-40) REVERT: b 51 GLU cc_start: 0.9256 (pt0) cc_final: 0.8995 (pp20) REVERT: b 56 LEU cc_start: 0.9459 (mt) cc_final: 0.9071 (tt) REVERT: b 67 LEU cc_start: 0.9102 (mt) cc_final: 0.8770 (mt) REVERT: b 93 HIS cc_start: 0.8713 (m-70) cc_final: 0.8424 (m-70) REVERT: b 107 ARG cc_start: 0.9655 (ptm-80) cc_final: 0.9222 (ttp-110) REVERT: b 135 MET cc_start: 0.9537 (tmm) cc_final: 0.9216 (ppp) REVERT: b 144 GLU cc_start: 0.8986 (tp30) cc_final: 0.8751 (tp30) REVERT: b 173 LYS cc_start: 0.8293 (tttt) cc_final: 0.8004 (tppt) REVERT: b 174 GLU cc_start: 0.8355 (tt0) cc_final: 0.7855 (tt0) REVERT: b 177 ASN cc_start: 0.8730 (m-40) cc_final: 0.8221 (m110) REVERT: b 180 ILE cc_start: 0.9417 (OUTLIER) cc_final: 0.8792 (tt) REVERT: b 206 ILE cc_start: 0.9353 (pt) cc_final: 0.8994 (mm) REVERT: b 221 ARG cc_start: 0.9321 (ttm110) cc_final: 0.9020 (mtt-85) REVERT: c 5 HIS cc_start: 0.8694 (t-90) cc_final: 0.8097 (t-90) REVERT: c 24 ASN cc_start: 0.8796 (t0) cc_final: 0.8464 (t0) REVERT: c 33 ASP cc_start: 0.9036 (m-30) cc_final: 0.6592 (m-30) REVERT: c 122 GLN cc_start: 0.9282 (mt0) cc_final: 0.9003 (mt0) REVERT: c 182 ASP cc_start: 0.8291 (t0) cc_final: 0.7798 (t0) REVERT: d 53 GLN cc_start: 0.9587 (mt0) cc_final: 0.9316 (mt0) REVERT: d 77 GLU cc_start: 0.9305 (tp30) cc_final: 0.8540 (tp30) REVERT: d 130 ASN cc_start: 0.8649 (m-40) cc_final: 0.8040 (m-40) REVERT: d 140 ASP cc_start: 0.7150 (m-30) cc_final: 0.6665 (m-30) REVERT: d 151 GLN cc_start: 0.8146 (mp10) cc_final: 0.7416 (tm-30) REVERT: d 193 ASP cc_start: 0.8973 (p0) cc_final: 0.8606 (p0) REVERT: d 195 ASN cc_start: 0.8459 (t0) cc_final: 0.8209 (t0) REVERT: d 201 GLU cc_start: 0.8900 (mt-10) cc_final: 0.8527 (mt-10) REVERT: d 205 LYS cc_start: 0.8856 (tttt) cc_final: 0.8449 (tppp) REVERT: e 18 ASN cc_start: 0.9158 (t0) cc_final: 0.8924 (t0) REVERT: e 47 PHE cc_start: 0.9136 (p90) cc_final: 0.8883 (p90) REVERT: e 49 TYR cc_start: 0.8751 (t80) cc_final: 0.8296 (t80) REVERT: e 51 LYS cc_start: 0.8531 (ptmt) cc_final: 0.8263 (ptmt) REVERT: e 60 GLN cc_start: 0.8751 (tp40) cc_final: 0.8326 (tp-100) REVERT: e 69 ASN cc_start: 0.9408 (m-40) cc_final: 0.9203 (m-40) REVERT: e 80 LEU cc_start: 0.8635 (mt) cc_final: 0.8139 (mt) REVERT: e 84 VAL cc_start: 0.9190 (OUTLIER) cc_final: 0.8652 (m) REVERT: e 95 MET cc_start: 0.9381 (ptm) cc_final: 0.8419 (ppp) REVERT: e 111 ARG cc_start: 0.8550 (ptm160) cc_final: 0.8094 (ptp-110) REVERT: e 123 LEU cc_start: 0.8223 (mt) cc_final: 0.7927 (pp) REVERT: e 137 ARG cc_start: 0.9228 (mtp85) cc_final: 0.8430 (mtp85) REVERT: e 146 MET cc_start: 0.9322 (ttt) cc_final: 0.8834 (ttt) REVERT: f 21 MET cc_start: 0.9580 (mtp) cc_final: 0.9357 (mmm) REVERT: f 23 GLU cc_start: 0.9517 (mm-30) cc_final: 0.9283 (mm-30) REVERT: f 56 LYS cc_start: 0.8630 (tmtt) cc_final: 0.7874 (tptp) REVERT: f 80 PHE cc_start: 0.8998 (m-80) cc_final: 0.8774 (m-80) REVERT: f 88 MET cc_start: 0.8653 (ptm) cc_final: 0.8237 (ppp) REVERT: f 89 VAL cc_start: 0.9241 (p) cc_final: 0.8894 (m) REVERT: g 20 GLU cc_start: 0.8512 (OUTLIER) cc_final: 0.8107 (mm-30) REVERT: g 61 PHE cc_start: 0.8883 (t80) cc_final: 0.8359 (t80) REVERT: g 102 TRP cc_start: 0.9254 (m-10) cc_final: 0.8835 (m-10) REVERT: h 9 MET cc_start: 0.9505 (OUTLIER) cc_final: 0.9210 (ppp) REVERT: h 44 PHE cc_start: 0.9103 (m-80) cc_final: 0.8633 (m-10) REVERT: h 113 ARG cc_start: 0.9401 (mmm-85) cc_final: 0.9188 (mmm160) REVERT: i 5 TYR cc_start: 0.9104 (m-80) cc_final: 0.8369 (m-80) REVERT: i 29 ILE cc_start: 0.8603 (mm) cc_final: 0.8295 (tp) REVERT: i 49 GLN cc_start: 0.9500 (tp40) cc_final: 0.8871 (tp40) REVERT: i 74 GLN cc_start: 0.9072 (mt0) cc_final: 0.8628 (mt0) REVERT: i 113 LYS cc_start: 0.7528 (tptp) cc_final: 0.7207 (tptp) REVERT: i 114 LYS cc_start: 0.9394 (mmtp) cc_final: 0.9076 (mmtm) REVERT: i 119 LYS cc_start: 0.8846 (pttp) cc_final: 0.8373 (pttp) REVERT: j 42 LEU cc_start: 0.8488 (mt) cc_final: 0.8111 (mt) REVERT: j 63 ASP cc_start: 0.7787 (t0) cc_final: 0.7552 (t0) REVERT: j 66 GLU cc_start: 0.8188 (pm20) cc_final: 0.7915 (pm20) REVERT: j 69 THR cc_start: 0.9460 (OUTLIER) cc_final: 0.9193 (p) REVERT: j 97 ASP cc_start: 0.9429 (t70) cc_final: 0.9225 (t70) REVERT: k 32 THR cc_start: 0.8965 (m) cc_final: 0.8669 (p) REVERT: k 60 PHE cc_start: 0.9327 (t80) cc_final: 0.9007 (t80) REVERT: k 74 LYS cc_start: 0.9012 (mmtm) cc_final: 0.8439 (mmtm) REVERT: k 75 GLU cc_start: 0.8186 (pm20) cc_final: 0.7895 (pm20) REVERT: k 76 TYR cc_start: 0.9207 (m-80) cc_final: 0.8742 (m-80) REVERT: k 84 MET cc_start: 0.8131 (ttp) cc_final: 0.7225 (ppp) REVERT: k 86 LYS cc_start: 0.9030 (mtpt) cc_final: 0.8823 (mtmt) REVERT: k 124 LYS cc_start: 0.9099 (pptt) cc_final: 0.8882 (pptt) REVERT: l 37 TYR cc_start: 0.9441 (p90) cc_final: 0.8498 (p90) REVERT: l 45 ASN cc_start: 0.7959 (m-40) cc_final: 0.7191 (m-40) REVERT: l 71 HIS cc_start: 0.8458 (p90) cc_final: 0.8049 (p90) REVERT: l 85 ARG cc_start: 0.8827 (ttp80) cc_final: 0.8592 (ptm-80) REVERT: l 97 VAL cc_start: 0.9352 (OUTLIER) cc_final: 0.8962 (p) REVERT: m 30 LYS cc_start: 0.9657 (mmmm) cc_final: 0.9442 (mmmm) REVERT: m 79 LEU cc_start: 0.9182 (mp) cc_final: 0.8698 (mm) REVERT: m 99 GLN cc_start: 0.8691 (mp10) cc_final: 0.8366 (mp10) REVERT: n 47 LYS cc_start: 0.9654 (mttt) cc_final: 0.9435 (mtmm) REVERT: o 48 ASP cc_start: 0.8205 (t0) cc_final: 0.7679 (t0) REVERT: o 51 SER cc_start: 0.9265 (m) cc_final: 0.8790 (m) REVERT: o 80 LEU cc_start: 0.9577 (tp) cc_final: 0.9331 (tt) REVERT: o 82 GLU cc_start: 0.9451 (tp30) cc_final: 0.9154 (tm-30) REVERT: p 12 LYS cc_start: 0.9371 (ttpt) cc_final: 0.9089 (ptmm) REVERT: p 70 ARG cc_start: 0.9191 (mmm-85) cc_final: 0.8008 (tpp80) REVERT: q 10 ARG cc_start: 0.8733 (mmm-85) cc_final: 0.8528 (mmm160) REVERT: q 47 ASP cc_start: 0.8957 (p0) cc_final: 0.8661 (p0) REVERT: q 68 LYS cc_start: 0.8555 (mttp) cc_final: 0.8290 (mttp) REVERT: r 21 ASP cc_start: 0.8590 (t70) cc_final: 0.8309 (t70) REVERT: r 41 SER cc_start: 0.8905 (p) cc_final: 0.8675 (t) REVERT: r 52 ARG cc_start: 0.9035 (mtm-85) cc_final: 0.8162 (mtm-85) REVERT: r 54 LEU cc_start: 0.9841 (tp) cc_final: 0.9416 (mt) REVERT: s 35 ARG cc_start: 0.8462 (mtp-110) cc_final: 0.7851 (mtp-110) REVERT: s 39 ILE cc_start: 0.9182 (mm) cc_final: 0.8306 (mt) REVERT: s 43 MET cc_start: 0.9031 (mtp) cc_final: 0.8721 (mtp) REVERT: s 61 VAL cc_start: 0.9207 (t) cc_final: 0.8009 (t) REVERT: s 65 MET cc_start: 0.9008 (ptm) cc_final: 0.8217 (ppp) REVERT: t 14 GLU cc_start: 0.9251 (tp30) cc_final: 0.8999 (tm-30) REVERT: t 15 LYS cc_start: 0.9583 (tppp) cc_final: 0.9258 (tptp) REVERT: t 27 MET cc_start: 0.9690 (tmm) cc_final: 0.9420 (tmm) REVERT: t 58 ASP cc_start: 0.9620 (t70) cc_final: 0.9153 (p0) REVERT: u 23 GLU cc_start: 0.8294 (tm-30) cc_final: 0.8025 (tm-30) REVERT: u 35 GLU cc_start: 0.8136 (tp30) cc_final: 0.7925 (tp30) REVERT: u 43 GLU cc_start: 0.9211 (OUTLIER) cc_final: 0.8646 (pp20) REVERT: u 44 ARG cc_start: 0.8509 (tpp-160) cc_final: 0.7744 (tpp-160) REVERT: v 110 ASN cc_start: 0.8423 (m-40) cc_final: 0.7721 (m-40) REVERT: v 123 GLU cc_start: 0.8977 (tm-30) cc_final: 0.8711 (tm-30) REVERT: v 131 LEU cc_start: 0.9688 (mm) cc_final: 0.9436 (mm) REVERT: v 137 ARG cc_start: 0.9269 (mmm-85) cc_final: 0.8697 (mmm-85) REVERT: v 171 VAL cc_start: 0.8935 (OUTLIER) cc_final: 0.8724 (p) REVERT: v 188 PRO cc_start: 0.9137 (Cg_exo) cc_final: 0.8904 (Cg_endo) REVERT: v 214 LEU cc_start: 0.7602 (OUTLIER) cc_final: 0.7383 (tm) REVERT: v 248 HIS cc_start: 0.9230 (t-90) cc_final: 0.8948 (t70) REVERT: v 263 GLN cc_start: 0.8728 (OUTLIER) cc_final: 0.8280 (mt0) REVERT: v 296 ASN cc_start: 0.9512 (m-40) cc_final: 0.9305 (m-40) REVERT: v 311 ASN cc_start: 0.8993 (t0) cc_final: 0.8298 (t0) REVERT: v 328 ARG cc_start: 0.8712 (mtt180) cc_final: 0.8093 (mtt90) REVERT: v 330 ASP cc_start: 0.9296 (m-30) cc_final: 0.9004 (p0) REVERT: w 23 ASP cc_start: 0.9177 (m-30) cc_final: 0.8368 (t0) REVERT: w 127 MET cc_start: 0.9450 (mmm) cc_final: 0.9114 (mmm) REVERT: w 152 MET cc_start: 0.8996 (mpm) cc_final: 0.8270 (ppp) REVERT: w 178 LEU cc_start: 0.9390 (mt) cc_final: 0.8969 (tp) REVERT: w 318 MET cc_start: 0.9092 (mmp) cc_final: 0.8361 (mmp) REVERT: w 410 LYS cc_start: 0.9446 (mmmm) cc_final: 0.9177 (pttt) REVERT: w 411 GLN cc_start: 0.9446 (mp10) cc_final: 0.9017 (mp10) REVERT: w 496 ASP cc_start: 0.7958 (m-30) cc_final: 0.6445 (m-30) outliers start: 487 outliers final: 310 residues processed: 2399 average time/residue: 1.4376 time to fit residues: 5969.4251 Evaluate side-chains 2324 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 1991 time to evaluate : 6.988 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 201 LEU Chi-restraints excluded: chain C residue 249 VAL Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 27 ILE Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 55 LYS Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 121 THR Chi-restraints excluded: chain D residue 122 VAL Chi-restraints excluded: chain D residue 133 THR Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 193 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 201 LEU Chi-restraints excluded: chain D residue 207 VAL Chi-restraints excluded: chain E residue 62 GLN Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 75 SER Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 97 ASN Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 164 LEU Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 34 THR Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 137 PHE Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 42 VAL Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 75 LEU Chi-restraints excluded: chain H residue 90 LEU Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain J residue 11 VAL Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 44 TYR Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 100 VAL Chi-restraints excluded: chain J residue 101 ILE Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain K residue 63 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 84 CYS Chi-restraints excluded: chain K residue 86 LEU Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 18 ARG Chi-restraints excluded: chain L residue 61 LEU Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 106 GLU Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 112 LEU Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 128 THR Chi-restraints excluded: chain L residue 135 ILE Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain M residue 33 LEU Chi-restraints excluded: chain M residue 65 ILE Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 128 THR Chi-restraints excluded: chain M residue 132 THR Chi-restraints excluded: chain N residue 35 LYS Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 95 THR Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 87 ILE Chi-restraints excluded: chain O residue 90 VAL Chi-restraints excluded: chain O residue 115 LEU Chi-restraints excluded: chain P residue 7 LEU Chi-restraints excluded: chain P residue 64 SER Chi-restraints excluded: chain P residue 70 GLU Chi-restraints excluded: chain P residue 77 SER Chi-restraints excluded: chain Q residue 30 VAL Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain Q residue 110 GLU Chi-restraints excluded: chain R residue 25 LEU Chi-restraints excluded: chain R residue 29 THR 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 12 SER Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 72 THR Chi-restraints excluded: chain S residue 85 ILE Chi-restraints excluded: chain S residue 104 THR Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 47 VAL Chi-restraints excluded: chain T residue 78 SER Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain T residue 88 LYS Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 26 ASN Chi-restraints excluded: chain U residue 59 GLU Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain U residue 93 ARG Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 20 LEU Chi-restraints excluded: chain V residue 30 ILE Chi-restraints excluded: chain V residue 35 GLU Chi-restraints excluded: chain V residue 38 LEU Chi-restraints excluded: chain V residue 47 VAL Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain W residue 19 VAL Chi-restraints excluded: chain X residue 12 VAL Chi-restraints excluded: chain X residue 13 THR Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain Y residue 12 GLU Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 55 THR Chi-restraints excluded: chain Z residue 6 ILE Chi-restraints excluded: chain Z residue 23 LEU Chi-restraints excluded: chain Z residue 26 LEU Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 16 THR Chi-restraints excluded: chain 1 residue 20 TYR Chi-restraints excluded: chain 1 residue 23 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 41 ARG Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 54 LEU Chi-restraints excluded: chain 4 residue 13 ASN Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 5 residue 4 ASN Chi-restraints excluded: chain 5 residue 5 LEU Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 49 PHE Chi-restraints excluded: chain b residue 59 ILE Chi-restraints excluded: chain b residue 69 VAL Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 132 GLU Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 209 VAL Chi-restraints excluded: chain b residue 216 VAL Chi-restraints excluded: chain c residue 7 ASN Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain c residue 152 VAL Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 191 SER Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 70 MET Chi-restraints excluded: chain e residue 79 THR Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 151 MET Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 30 THR Chi-restraints excluded: chain f residue 33 GLU Chi-restraints excluded: chain f residue 45 ARG Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 51 ILE Chi-restraints excluded: chain f residue 74 LEU Chi-restraints excluded: chain f residue 79 ARG Chi-restraints excluded: chain f residue 82 ASP Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 20 GLU Chi-restraints excluded: chain g residue 28 ILE Chi-restraints excluded: chain g residue 29 LEU Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 41 ILE Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain g residue 115 MET Chi-restraints excluded: chain g residue 147 ASN Chi-restraints excluded: chain h residue 9 MET Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 54 THR Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 91 LEU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 34 LEU Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 56 MET Chi-restraints excluded: chain i residue 64 ILE Chi-restraints excluded: chain i residue 66 VAL Chi-restraints excluded: chain i residue 72 SER Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain j residue 10 LEU Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain k residue 27 ASN Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 80 ASN Chi-restraints excluded: chain k residue 110 THR Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 89 LEU Chi-restraints excluded: chain l residue 97 VAL Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 107 LYS Chi-restraints excluded: chain m residue 22 TYR Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain n residue 11 LYS Chi-restraints excluded: chain n residue 32 ASP Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 30 LEU Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 65 LEU Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 24 SER Chi-restraints excluded: chain p residue 26 ASN Chi-restraints excluded: chain p residue 66 THR Chi-restraints excluded: chain p residue 71 VAL Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 21 VAL Chi-restraints excluded: chain q residue 25 GLU Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 43 LEU Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 69 THR Chi-restraints excluded: chain r residue 32 ILE Chi-restraints excluded: chain r residue 33 THR Chi-restraints excluded: chain r residue 34 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 4 LYS Chi-restraints excluded: chain u residue 18 PHE Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain u residue 38 GLU Chi-restraints excluded: chain u residue 39 LYS Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain v residue 122 ASP Chi-restraints excluded: chain v residue 136 SER Chi-restraints excluded: chain v residue 171 VAL Chi-restraints excluded: chain v residue 203 VAL Chi-restraints excluded: chain v residue 214 LEU Chi-restraints excluded: chain v residue 229 SER Chi-restraints excluded: chain v residue 236 HIS Chi-restraints excluded: chain v residue 242 SER Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 263 GLN Chi-restraints excluded: chain v residue 272 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 282 GLU Chi-restraints excluded: chain v residue 306 ARG 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 326 LEU Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 18 ILE Chi-restraints excluded: chain w residue 21 HIS Chi-restraints excluded: chain w residue 110 LEU Chi-restraints excluded: chain w residue 183 TYR Chi-restraints excluded: chain w residue 206 ILE Chi-restraints excluded: chain w residue 265 VAL Chi-restraints excluded: chain w residue 280 MET Chi-restraints excluded: chain w residue 311 HIS Chi-restraints excluded: chain w residue 343 SER Chi-restraints excluded: chain w residue 357 GLU Chi-restraints excluded: chain w residue 372 THR Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 453 LEU Chi-restraints excluded: chain w residue 482 PHE Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 520 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1101 random chunks: chunk 886 optimal weight: 6.9990 chunk 604 optimal weight: 10.0000 chunk 15 optimal weight: 20.0000 chunk 792 optimal weight: 0.7980 chunk 439 optimal weight: 0.9990 chunk 908 optimal weight: 1.9990 chunk 735 optimal weight: 20.0000 chunk 1 optimal weight: 20.0000 chunk 543 optimal weight: 5.9990 chunk 955 optimal weight: 5.9990 chunk 268 optimal weight: 10.0000 overall best weight: 3.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 167 ASN E 62 GLN ** E 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 72 ASN ** G 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 ASN K 82 ASN L 93 ASN N 107 ASN P 55 HIS ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 48 GLN ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 35 HIS Y 58 ASN ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 35 GLN ** b 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 68 HIS d 139 ASN ** e 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 129 ASN i 109 GLN ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 117 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 49 GLN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 73 HIS ** t 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 51 ASN v 185 GLN ** v 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 433 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8634 moved from start: 0.5401 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.087 164066 Z= 0.179 Angle : 0.627 20.211 244524 Z= 0.320 Chirality : 0.034 0.362 31117 Planarity : 0.005 0.099 13782 Dihedral : 23.751 179.512 79773 Min Nonbonded Distance : 1.983 Molprobity Statistics. All-atom Clashscore : 20.22 Ramachandran Plot: Outliers : 0.28 % Allowed : 8.51 % Favored : 91.22 % Rotamer: Outliers : 5.90 % Allowed : 29.62 % Favored : 64.48 % 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: -1.84 (0.10), residues: 6535 helix: -0.05 (0.11), residues: 2039 sheet: -1.37 (0.15), residues: 1103 loop : -1.93 (0.10), residues: 3393 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP E 60 HIS 0.010 0.001 HIS k 117 PHE 0.032 0.002 PHE Y 26 TYR 0.031 0.002 TYR b 212 ARG 0.014 0.001 ARG 1 43 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2495 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 2176 time to evaluate : 6.822 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: C 22 GLU cc_start: 0.9320 (mt-10) cc_final: 0.9072 (mp0) REVERT: C 29 PHE cc_start: 0.9394 (t80) cc_final: 0.8462 (t80) REVERT: C 50 THR cc_start: 0.9559 (m) cc_final: 0.9077 (p) REVERT: C 57 HIS cc_start: 0.8269 (t-90) cc_final: 0.7619 (t-90) REVERT: C 59 GLN cc_start: 0.8855 (mt0) cc_final: 0.7901 (mt0) REVERT: C 81 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8156 (tp30) REVERT: C 83 ASP cc_start: 0.8477 (t0) cc_final: 0.8165 (t0) REVERT: C 97 ASP cc_start: 0.7245 (p0) cc_final: 0.6784 (p0) REVERT: C 131 MET cc_start: 0.8057 (mpp) cc_final: 0.7805 (mpp) REVERT: C 152 GLN cc_start: 0.8628 (mm-40) cc_final: 0.8240 (mt0) REVERT: C 167 ASP cc_start: 0.9016 (t0) cc_final: 0.8524 (p0) REVERT: C 170 TYR cc_start: 0.8218 (m-80) cc_final: 0.7772 (m-80) REVERT: C 206 LYS cc_start: 0.7845 (ttpp) cc_final: 0.7603 (ttpp) REVERT: C 215 VAL cc_start: 0.9787 (t) cc_final: 0.9552 (p) REVERT: C 229 HIS cc_start: 0.8776 (t-90) cc_final: 0.7458 (t-90) REVERT: D 28 GLU cc_start: 0.8663 (tm-30) cc_final: 0.8000 (tm-30) REVERT: D 30 GLU cc_start: 0.8945 (mm-30) cc_final: 0.8601 (mm-30) REVERT: D 36 GLN cc_start: 0.8753 (tt0) cc_final: 0.8507 (tm-30) REVERT: D 49 GLN cc_start: 0.8651 (OUTLIER) cc_final: 0.8163 (pp30) REVERT: D 55 LYS cc_start: 0.8207 (OUTLIER) cc_final: 0.7200 (tttm) REVERT: D 89 GLU cc_start: 0.8993 (mm-30) cc_final: 0.8677 (mm-30) REVERT: D 90 PHE cc_start: 0.9214 (m-80) cc_final: 0.8334 (m-80) REVERT: D 94 GLN cc_start: 0.9398 (tt0) cc_final: 0.8022 (tm-30) REVERT: D 125 TRP cc_start: 0.9459 (m100) cc_final: 0.8976 (m100) REVERT: D 126 ASN cc_start: 0.9354 (m-40) cc_final: 0.9016 (m-40) REVERT: D 149 ASN cc_start: 0.6943 (t0) cc_final: 0.6460 (t0) REVERT: E 35 TYR cc_start: 0.9144 (t80) cc_final: 0.8721 (t80) REVERT: E 74 LYS cc_start: 0.9389 (mtmt) cc_final: 0.9118 (mttt) REVERT: E 136 GLN cc_start: 0.9367 (mm-40) cc_final: 0.8980 (tp40) REVERT: E 188 MET cc_start: 0.9285 (tpp) cc_final: 0.8751 (tpp) REVERT: F 41 GLU cc_start: 0.9519 (mm-30) cc_final: 0.9231 (mp0) REVERT: F 142 TYR cc_start: 0.8134 (t80) cc_final: 0.7837 (t80) REVERT: F 174 PHE cc_start: 0.6398 (t80) cc_final: 0.5683 (t80) REVERT: F 176 PHE cc_start: 0.7261 (m-80) cc_final: 0.5915 (m-80) REVERT: G 94 ARG cc_start: 0.9422 (tpp80) cc_final: 0.8893 (tpp80) REVERT: G 100 ASN cc_start: 0.9344 (p0) cc_final: 0.8955 (p0) REVERT: G 103 ASN cc_start: 0.9678 (m-40) cc_final: 0.8890 (p0) REVERT: G 136 ASP cc_start: 0.8911 (t0) cc_final: 0.8663 (t0) REVERT: G 154 GLU cc_start: 0.8970 (tt0) cc_final: 0.8541 (pt0) REVERT: H 6 LEU cc_start: 0.8846 (mp) cc_final: 0.8426 (pp) REVERT: H 7 ASP cc_start: 0.8096 (t0) cc_final: 0.7064 (p0) REVERT: H 25 TYR cc_start: 0.9384 (t80) cc_final: 0.9103 (t80) REVERT: H 33 GLN cc_start: 0.9343 (mt0) cc_final: 0.9113 (mt0) REVERT: H 70 GLU cc_start: 0.8020 (tp30) cc_final: 0.7681 (tp30) REVERT: H 87 GLU cc_start: 0.6738 (mp0) cc_final: 0.5306 (mp0) REVERT: H 116 ARG cc_start: 0.7771 (mtm-85) cc_final: 0.7553 (mtm-85) REVERT: H 121 VAL cc_start: 0.9339 (m) cc_final: 0.9105 (p) REVERT: I 16 MET cc_start: 0.4988 (tmm) cc_final: 0.4775 (ppp) REVERT: J 1 MET cc_start: 0.7934 (OUTLIER) cc_final: 0.7475 (mmp) REVERT: J 57 LEU cc_start: 0.9108 (mm) cc_final: 0.8371 (mm) REVERT: J 67 ASN cc_start: 0.8719 (m-40) cc_final: 0.7786 (t0) REVERT: J 74 TYR cc_start: 0.8485 (m-80) cc_final: 0.8266 (m-80) REVERT: J 90 GLU cc_start: 0.9220 (mm-30) cc_final: 0.8752 (mm-30) REVERT: J 92 MET cc_start: 0.9530 (tpp) cc_final: 0.9272 (mmm) REVERT: J 96 ARG cc_start: 0.8949 (mmm160) cc_final: 0.8655 (mmm160) REVERT: J 106 LYS cc_start: 0.9787 (ttmm) cc_final: 0.9568 (ttmm) REVERT: J 130 HIS cc_start: 0.9340 (p90) cc_final: 0.9041 (p90) REVERT: K 1 MET cc_start: 0.8770 (mmm) cc_final: 0.8170 (mmt) REVERT: K 7 MET cc_start: 0.9028 (mmt) cc_final: 0.8443 (mmm) REVERT: K 17 ARG cc_start: 0.9195 (tpp80) cc_final: 0.8876 (tpp80) REVERT: K 20 MET cc_start: 0.9140 (ttp) cc_final: 0.8855 (ttt) REVERT: K 25 LEU cc_start: 0.8667 (mt) cc_final: 0.8226 (mt) REVERT: K 29 HIS cc_start: 0.8896 (OUTLIER) cc_final: 0.8596 (m-70) REVERT: K 44 LYS cc_start: 0.9650 (mmmt) cc_final: 0.9207 (mmtt) REVERT: K 49 ARG cc_start: 0.8781 (mmm160) cc_final: 0.8558 (mmm160) REVERT: K 54 LYS cc_start: 0.9632 (ttpt) cc_final: 0.9175 (tptp) REVERT: K 64 ARG cc_start: 0.8830 (mtm-85) cc_final: 0.7840 (mtm-85) REVERT: K 78 ARG cc_start: 0.8610 (mtt90) cc_final: 0.8400 (mtt180) REVERT: K 98 ARG cc_start: 0.7013 (ttp80) cc_final: 0.6657 (ttt180) REVERT: K 114 LYS cc_start: 0.9450 (mtpp) cc_final: 0.9097 (ttpp) REVERT: L 38 GLN cc_start: 0.9512 (tp-100) cc_final: 0.9131 (tp-100) REVERT: L 67 THR cc_start: 0.9340 (m) cc_final: 0.8665 (p) REVERT: M 45 GLN cc_start: 0.9424 (mt0) cc_final: 0.9224 (mp10) REVERT: M 68 PHE cc_start: 0.8431 (t80) cc_final: 0.8153 (t80) REVERT: M 82 MET cc_start: 0.7510 (ttm) cc_final: 0.6890 (ttm) REVERT: M 104 GLU cc_start: 0.7769 (mt-10) cc_final: 0.7539 (tt0) REVERT: M 110 GLU cc_start: 0.8733 (tm-30) cc_final: 0.8449 (tm-30) REVERT: M 111 GLU cc_start: 0.9228 (pm20) cc_final: 0.8716 (pm20) REVERT: M 115 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8671 (mm-30) REVERT: M 127 LYS cc_start: 0.9217 (ttmm) cc_final: 0.8961 (tppt) REVERT: N 24 MET cc_start: 0.9179 (mtp) cc_final: 0.8561 (tpp) REVERT: N 34 ILE cc_start: 0.9480 (pt) cc_final: 0.9265 (mt) REVERT: N 74 GLU cc_start: 0.9114 (mm-30) cc_final: 0.8755 (mm-30) REVERT: N 78 LYS cc_start: 0.9109 (ttmt) cc_final: 0.8402 (ttpt) REVERT: N 82 GLU cc_start: 0.8833 (mp0) cc_final: 0.8423 (mp0) REVERT: O 26 LEU cc_start: 0.9586 (mm) cc_final: 0.9351 (mm) REVERT: O 46 GLU cc_start: 0.8419 (pm20) cc_final: 0.7879 (pm20) REVERT: O 62 LEU cc_start: 0.8878 (OUTLIER) cc_final: 0.8320 (mm) REVERT: O 92 PHE cc_start: 0.8855 (t80) cc_final: 0.8522 (t80) REVERT: O 93 ASP cc_start: 0.8809 (t0) cc_final: 0.8521 (t70) REVERT: O 98 GLN cc_start: 0.8695 (mm-40) cc_final: 0.8427 (mm110) REVERT: O 116 GLN cc_start: 0.9399 (tm-30) cc_final: 0.9043 (tm-30) REVERT: P 51 ASN cc_start: 0.8914 (m-40) cc_final: 0.8665 (m-40) REVERT: P 55 HIS cc_start: 0.9539 (m-70) cc_final: 0.8763 (m170) REVERT: P 74 GLN cc_start: 0.8959 (mp10) cc_final: 0.8479 (mp10) REVERT: P 96 LEU cc_start: 0.9414 (mm) cc_final: 0.9175 (mm) REVERT: Q 24 TYR cc_start: 0.8978 (t80) cc_final: 0.8355 (t80) REVERT: Q 30 VAL cc_start: 0.8954 (t) cc_final: 0.8500 (p) REVERT: Q 46 TYR cc_start: 0.8950 (t80) cc_final: 0.8727 (t80) REVERT: Q 70 GLN cc_start: 0.9247 (tm-30) cc_final: 0.8964 (pp30) REVERT: R 2 TYR cc_start: 0.8574 (p90) cc_final: 0.8208 (p90) REVERT: R 16 GLU cc_start: 0.8110 (tp30) cc_final: 0.7325 (tp30) REVERT: R 21 ARG cc_start: 0.9113 (ttm170) cc_final: 0.8613 (ttm170) REVERT: R 45 GLU cc_start: 0.8623 (tm-30) cc_final: 0.8340 (tm-30) REVERT: R 79 ARG cc_start: 0.8265 (ptp90) cc_final: 0.8030 (ptm160) REVERT: R 83 TYR cc_start: 0.9285 (t80) cc_final: 0.9058 (t80) REVERT: S 6 LYS cc_start: 0.8974 (ptpt) cc_final: 0.8754 (mtmm) REVERT: S 28 LYS cc_start: 0.9254 (mmmm) cc_final: 0.9011 (mmmm) REVERT: S 31 GLN cc_start: 0.9496 (mt0) cc_final: 0.9179 (mt0) REVERT: S 42 LYS cc_start: 0.8650 (pttt) cc_final: 0.8357 (pttt) REVERT: S 48 LYS cc_start: 0.9220 (ttmm) cc_final: 0.8923 (ttmm) REVERT: S 52 GLU cc_start: 0.8540 (tm-30) cc_final: 0.8245 (tm-30) REVERT: S 53 SER cc_start: 0.8835 (t) cc_final: 0.8459 (p) REVERT: S 65 ASP cc_start: 0.8396 (t70) cc_final: 0.8108 (t70) REVERT: S 77 ASP cc_start: 0.9001 (p0) cc_final: 0.8458 (p0) REVERT: S 78 GLU cc_start: 0.8199 (pm20) cc_final: 0.7800 (pm20) REVERT: S 90 LYS cc_start: 0.9583 (mmtp) cc_final: 0.9240 (mmtt) REVERT: T 25 GLU cc_start: 0.9103 (pp20) cc_final: 0.8824 (pp20) REVERT: T 68 LYS cc_start: 0.9230 (mmtm) cc_final: 0.8664 (mmtm) REVERT: U 59 GLU cc_start: 0.9029 (OUTLIER) cc_final: 0.8755 (mm-30) REVERT: U 60 LYS cc_start: 0.9103 (mmmt) cc_final: 0.8748 (ttmt) REVERT: U 76 THR cc_start: 0.8775 (p) cc_final: 0.8569 (p) REVERT: U 87 GLU cc_start: 0.8963 (OUTLIER) cc_final: 0.8597 (mp0) REVERT: U 93 ARG cc_start: 0.9032 (OUTLIER) cc_final: 0.8674 (mtt180) REVERT: V 31 TYR cc_start: 0.8673 (p90) cc_final: 0.7818 (p90) REVERT: V 50 MET cc_start: 0.9213 (mtp) cc_final: 0.8970 (ptp) REVERT: V 91 PHE cc_start: 0.9368 (m-80) cc_final: 0.9056 (m-10) REVERT: W 16 ARG cc_start: 0.9219 (mmt-90) cc_final: 0.8410 (mtt90) REVERT: W 64 LYS cc_start: 0.9110 (tptm) cc_final: 0.8790 (tppt) REVERT: W 66 GLU cc_start: 0.8107 (mp0) cc_final: 0.7872 (mp0) REVERT: W 68 LYS cc_start: 0.9231 (pttt) cc_final: 0.8875 (ptpt) REVERT: W 73 ARG cc_start: 0.9036 (ptp-110) cc_final: 0.8796 (ptp-110) REVERT: W 74 LYS cc_start: 0.9618 (mptt) cc_final: 0.9122 (tppt) REVERT: X 2 ARG cc_start: 0.8320 (mtm-85) cc_final: 0.7897 (ttm-80) REVERT: X 15 ASN cc_start: 0.9054 (m-40) cc_final: 0.8396 (m-40) REVERT: X 16 ASN cc_start: 0.9253 (m-40) cc_final: 0.8940 (m-40) REVERT: X 24 THR cc_start: 0.9698 (m) cc_final: 0.9176 (p) REVERT: X 36 ARG cc_start: 0.9285 (ptm-80) cc_final: 0.8732 (ptm-80) REVERT: X 55 MET cc_start: 0.8958 (tpp) cc_final: 0.8691 (tpp) REVERT: X 69 GLU cc_start: 0.9372 (tp30) cc_final: 0.9138 (tp30) REVERT: Y 13 GLU cc_start: 0.9185 (mm-30) cc_final: 0.8742 (mm-30) REVERT: Y 38 GLN cc_start: 0.9100 (mm110) cc_final: 0.8879 (mm-40) REVERT: Y 59 GLU cc_start: 0.9429 (tp30) cc_final: 0.9196 (tm-30) REVERT: Z 18 LYS cc_start: 0.8954 (mtpp) cc_final: 0.8741 (tttp) REVERT: Z 35 VAL cc_start: 0.9439 (OUTLIER) cc_final: 0.9236 (p) REVERT: Z 38 GLU cc_start: 0.8919 (pp20) cc_final: 0.8447 (pp20) REVERT: Z 51 SER cc_start: 0.9515 (p) cc_final: 0.9047 (m) REVERT: Z 52 PHE cc_start: 0.9397 (p90) cc_final: 0.8948 (p90) REVERT: Z 53 MET cc_start: 0.9090 (ppp) cc_final: 0.8834 (ppp) REVERT: 0 4 GLN cc_start: 0.8232 (tm-30) cc_final: 0.7942 (tm-30) REVERT: 0 11 LYS cc_start: 0.9576 (mmmm) cc_final: 0.9271 (mmmm) REVERT: 0 14 MET cc_start: 0.9007 (ptp) cc_final: 0.8743 (mpp) REVERT: 1 6 GLU cc_start: 0.8880 (pm20) cc_final: 0.8485 (pm20) REVERT: 1 24 LYS cc_start: 0.8943 (tmmt) cc_final: 0.8739 (pptt) REVERT: 1 39 ASP cc_start: 0.9368 (t0) cc_final: 0.8933 (t0) REVERT: 1 46 VAL cc_start: 0.9277 (t) cc_final: 0.8926 (p) REVERT: 2 1 MET cc_start: 0.6999 (ptm) cc_final: 0.6230 (ptt) REVERT: 2 12 ARG cc_start: 0.9076 (ttm-80) cc_final: 0.8096 (ttm-80) REVERT: 2 13 ASN cc_start: 0.9154 (m-40) cc_final: 0.8374 (t0) REVERT: 2 18 PHE cc_start: 0.9354 (t80) cc_final: 0.9085 (t80) REVERT: 2 28 ARG cc_start: 0.9516 (mpp80) cc_final: 0.9217 (mpp80) REVERT: 2 33 ARG cc_start: 0.9355 (mtm-85) cc_final: 0.8663 (mtm-85) REVERT: 2 37 LYS cc_start: 0.9331 (tttm) cc_final: 0.8950 (tttp) REVERT: 3 14 LYS cc_start: 0.8831 (mmtm) cc_final: 0.8590 (mmtm) REVERT: 4 4 ARG cc_start: 0.8814 (ptp-110) cc_final: 0.8411 (ptp-110) REVERT: 4 16 ILE cc_start: 0.9651 (mm) cc_final: 0.9294 (mt) REVERT: 4 18 LYS cc_start: 0.9193 (tttt) cc_final: 0.8837 (tptm) REVERT: b 21 TYR cc_start: 0.9091 (OUTLIER) cc_final: 0.8562 (p90) REVERT: b 50 ASN cc_start: 0.9743 (t0) cc_final: 0.9541 (m110) REVERT: b 51 GLU cc_start: 0.9319 (pt0) cc_final: 0.9081 (pp20) REVERT: b 67 LEU cc_start: 0.9100 (mt) cc_final: 0.8830 (mt) REVERT: b 93 HIS cc_start: 0.8776 (m-70) cc_final: 0.8415 (m-70) REVERT: b 107 ARG cc_start: 0.9627 (ptm-80) cc_final: 0.9241 (ttp-110) REVERT: b 117 GLU cc_start: 0.9237 (pp20) cc_final: 0.9002 (pp20) REVERT: b 135 MET cc_start: 0.9517 (tmm) cc_final: 0.9266 (ppp) REVERT: b 173 LYS cc_start: 0.8193 (tttt) cc_final: 0.7885 (tppt) REVERT: b 177 ASN cc_start: 0.8507 (m-40) cc_final: 0.7890 (m110) REVERT: b 182 VAL cc_start: 0.8993 (m) cc_final: 0.8507 (p) REVERT: b 202 ASN cc_start: 0.7868 (OUTLIER) cc_final: 0.7217 (t0) REVERT: b 206 ILE cc_start: 0.9347 (pt) cc_final: 0.9010 (mm) REVERT: b 221 ARG cc_start: 0.9381 (ttm110) cc_final: 0.9004 (mtt-85) REVERT: c 5 HIS cc_start: 0.8593 (t-90) cc_final: 0.8032 (t-90) REVERT: c 24 ASN cc_start: 0.8814 (t0) cc_final: 0.8533 (t0) REVERT: c 33 ASP cc_start: 0.8577 (m-30) cc_final: 0.6921 (m-30) REVERT: c 107 LYS cc_start: 0.9592 (mttt) cc_final: 0.9253 (mmmm) REVERT: c 122 GLN cc_start: 0.9380 (mt0) cc_final: 0.9016 (mt0) REVERT: c 129 PHE cc_start: 0.9220 (p90) cc_final: 0.8934 (p90) REVERT: c 182 ASP cc_start: 0.8233 (t0) cc_final: 0.7839 (t0) REVERT: d 53 GLN cc_start: 0.9571 (mt0) cc_final: 0.8845 (tt0) REVERT: d 77 GLU cc_start: 0.9260 (tp30) cc_final: 0.8485 (tp30) REVERT: d 130 ASN cc_start: 0.8382 (m-40) cc_final: 0.7819 (m-40) REVERT: d 140 ASP cc_start: 0.7129 (m-30) cc_final: 0.6748 (m-30) REVERT: d 151 GLN cc_start: 0.8368 (mp10) cc_final: 0.7794 (pt0) REVERT: d 193 ASP cc_start: 0.8921 (p0) cc_final: 0.8600 (p0) REVERT: d 195 ASN cc_start: 0.8631 (t0) cc_final: 0.8257 (t0) REVERT: e 35 LEU cc_start: 0.9172 (tt) cc_final: 0.8961 (tt) REVERT: e 49 TYR cc_start: 0.8674 (t80) cc_final: 0.8248 (t80) REVERT: e 60 GLN cc_start: 0.8747 (tp40) cc_final: 0.8476 (tp-100) REVERT: e 95 MET cc_start: 0.9313 (ptm) cc_final: 0.8425 (ppp) REVERT: e 110 MET cc_start: 0.9322 (tpp) cc_final: 0.9116 (tpp) REVERT: e 111 ARG cc_start: 0.8465 (ptm160) cc_final: 0.7996 (ptp-110) REVERT: e 127 TYR cc_start: 0.8519 (m-10) cc_final: 0.8297 (m-10) REVERT: e 137 ARG cc_start: 0.9268 (mtp85) cc_final: 0.8823 (mtp85) REVERT: e 146 MET cc_start: 0.8930 (OUTLIER) cc_final: 0.8521 (tmm) REVERT: f 9 MET cc_start: 0.8738 (mpp) cc_final: 0.8383 (mpp) REVERT: f 21 MET cc_start: 0.9508 (mtp) cc_final: 0.9004 (mmm) REVERT: f 23 GLU cc_start: 0.9514 (mm-30) cc_final: 0.9239 (mm-30) REVERT: f 24 ARG cc_start: 0.9428 (mtp85) cc_final: 0.8618 (mtp85) REVERT: f 56 LYS cc_start: 0.8509 (tmtt) cc_final: 0.7615 (tptp) REVERT: f 62 MET cc_start: 0.8723 (mmm) cc_final: 0.8517 (mmm) REVERT: f 80 PHE cc_start: 0.9041 (m-80) cc_final: 0.8826 (m-80) REVERT: f 90 MET cc_start: 0.8690 (mmm) cc_final: 0.8377 (mmm) REVERT: g 25 PHE cc_start: 0.9766 (t80) cc_final: 0.9563 (t80) REVERT: g 30 MET cc_start: 0.8780 (tpp) cc_final: 0.8139 (tpp) REVERT: g 46 LEU cc_start: 0.9470 (tp) cc_final: 0.9250 (pp) REVERT: g 61 PHE cc_start: 0.8814 (t80) cc_final: 0.8291 (t80) REVERT: g 102 TRP cc_start: 0.9303 (m-10) cc_final: 0.8985 (m-10) REVERT: g 115 MET cc_start: 0.8697 (ttt) cc_final: 0.8107 (ttp) REVERT: g 129 ASN cc_start: 0.8356 (t0) cc_final: 0.8056 (t0) REVERT: h 44 PHE cc_start: 0.9081 (m-80) cc_final: 0.8570 (m-10) REVERT: i 56 MET cc_start: 0.9136 (pmm) cc_final: 0.8931 (pmm) REVERT: i 74 GLN cc_start: 0.9120 (mt0) cc_final: 0.8765 (mt0) REVERT: i 95 SER cc_start: 0.9239 (m) cc_final: 0.8942 (p) REVERT: i 96 GLU cc_start: 0.9176 (tm-30) cc_final: 0.8906 (tm-30) REVERT: i 102 PHE cc_start: 0.8924 (m-80) cc_final: 0.8354 (m-80) REVERT: i 113 LYS cc_start: 0.7275 (tptp) cc_final: 0.6951 (tptp) REVERT: i 119 LYS cc_start: 0.8956 (pttp) cc_final: 0.8414 (pttp) REVERT: j 42 LEU cc_start: 0.8453 (mt) cc_final: 0.8052 (mt) REVERT: j 45 ARG cc_start: 0.7585 (tpt-90) cc_final: 0.7192 (tpt-90) REVERT: j 66 GLU cc_start: 0.8180 (pm20) cc_final: 0.7695 (pm20) REVERT: j 69 THR cc_start: 0.9523 (OUTLIER) cc_final: 0.9193 (p) REVERT: j 97 ASP cc_start: 0.9411 (t70) cc_final: 0.9174 (t70) REVERT: k 17 ASP cc_start: 0.8541 (p0) cc_final: 0.8252 (p0) REVERT: k 32 THR cc_start: 0.8919 (m) cc_final: 0.8594 (p) REVERT: k 63 GLN cc_start: 0.9579 (tt0) cc_final: 0.9176 (pt0) REVERT: k 74 LYS cc_start: 0.9103 (mmtm) cc_final: 0.8556 (mmtm) REVERT: k 75 GLU cc_start: 0.8227 (pm20) cc_final: 0.7975 (pm20) REVERT: k 76 TYR cc_start: 0.9194 (m-80) cc_final: 0.8788 (m-80) REVERT: k 82 GLU cc_start: 0.8389 (pm20) cc_final: 0.8111 (pm20) REVERT: k 84 MET cc_start: 0.8057 (ttp) cc_final: 0.7200 (ppp) REVERT: l 17 LYS cc_start: 0.8975 (pttp) cc_final: 0.8768 (ptmt) REVERT: l 37 TYR cc_start: 0.9422 (p90) cc_final: 0.8623 (p90) REVERT: l 42 LYS cc_start: 0.9138 (ttmm) cc_final: 0.8761 (tppt) REVERT: l 45 ASN cc_start: 0.7499 (m-40) cc_final: 0.6817 (m-40) REVERT: l 55 ARG cc_start: 0.9353 (ttp80) cc_final: 0.9006 (ttp80) REVERT: l 85 ARG cc_start: 0.8661 (ttp80) cc_final: 0.8180 (ttp80) REVERT: l 87 LYS cc_start: 0.7886 (tptm) cc_final: 0.7685 (tptm) REVERT: l 97 VAL cc_start: 0.9366 (t) cc_final: 0.8984 (p) REVERT: m 30 LYS cc_start: 0.9631 (mmmm) cc_final: 0.9337 (mmmm) REVERT: m 65 GLU cc_start: 0.9008 (mm-30) cc_final: 0.8635 (mm-30) REVERT: m 99 GLN cc_start: 0.8724 (mp10) cc_final: 0.8424 (mp10) REVERT: m 102 LYS cc_start: 0.9012 (tttm) cc_final: 0.8352 (tptp) REVERT: n 34 ASN cc_start: 0.6764 (p0) cc_final: 0.5847 (p0) REVERT: n 47 LYS cc_start: 0.9680 (mttt) cc_final: 0.9417 (mtmm) REVERT: n 54 ASP cc_start: 0.8069 (t0) cc_final: 0.7755 (t70) REVERT: n 65 ARG cc_start: 0.9014 (mtp85) cc_final: 0.8781 (mtm-85) REVERT: o 72 LYS cc_start: 0.9384 (tppt) cc_final: 0.9183 (tppt) REVERT: o 82 GLU cc_start: 0.9419 (tp30) cc_final: 0.9188 (tm-30) REVERT: p 12 LYS cc_start: 0.9236 (ttpt) cc_final: 0.8947 (ptmm) REVERT: p 48 GLU cc_start: 0.8107 (tp30) cc_final: 0.7711 (tm-30) REVERT: q 15 LYS cc_start: 0.9443 (pttp) cc_final: 0.9185 (pttp) REVERT: r 21 ASP cc_start: 0.8818 (t70) cc_final: 0.8538 (t70) REVERT: r 31 TYR cc_start: 0.9267 (m-10) cc_final: 0.8963 (m-10) REVERT: r 41 SER cc_start: 0.8810 (p) cc_final: 0.8543 (t) REVERT: r 49 LYS cc_start: 0.8721 (OUTLIER) cc_final: 0.8240 (ptmt) REVERT: r 52 ARG cc_start: 0.8959 (mtm-85) cc_final: 0.8402 (mtm-85) REVERT: r 54 LEU cc_start: 0.9817 (tp) cc_final: 0.9398 (mt) REVERT: r 66 LEU cc_start: 0.9788 (mm) cc_final: 0.9526 (mm) REVERT: r 67 LEU cc_start: 0.9227 (mm) cc_final: 0.8915 (tt) REVERT: s 27 LYS cc_start: 0.8299 (mmtt) cc_final: 0.7623 (mmtp) REVERT: s 39 ILE cc_start: 0.9302 (mm) cc_final: 0.8843 (mt) REVERT: s 43 MET cc_start: 0.9010 (mtp) cc_final: 0.8704 (mtp) REVERT: s 61 VAL cc_start: 0.9279 (t) cc_final: 0.8102 (t) REVERT: s 65 MET cc_start: 0.9142 (ptm) cc_final: 0.8562 (ppp) REVERT: t 14 GLU cc_start: 0.9237 (tp30) cc_final: 0.8968 (tm-30) REVERT: t 15 LYS cc_start: 0.9559 (tppp) cc_final: 0.9247 (tptp) REVERT: t 23 ARG cc_start: 0.9562 (mmm-85) cc_final: 0.9269 (mmm-85) REVERT: t 27 MET cc_start: 0.9680 (tmm) cc_final: 0.9382 (tmm) REVERT: t 58 ASP cc_start: 0.9356 (t70) cc_final: 0.8933 (t0) REVERT: u 23 GLU cc_start: 0.8124 (tm-30) cc_final: 0.7838 (tm-30) REVERT: u 30 GLU cc_start: 0.8423 (pm20) cc_final: 0.8221 (pm20) REVERT: u 35 GLU cc_start: 0.7995 (tp30) cc_final: 0.7685 (tp30) REVERT: u 43 GLU cc_start: 0.9175 (OUTLIER) cc_final: 0.8535 (pp20) REVERT: v 110 ASN cc_start: 0.8546 (m-40) cc_final: 0.7953 (m-40) REVERT: v 134 MET cc_start: 0.9544 (tpp) cc_final: 0.9218 (tpp) REVERT: v 137 ARG cc_start: 0.9181 (mmm-85) cc_final: 0.8589 (mmm-85) REVERT: v 166 ILE cc_start: 0.9135 (mm) cc_final: 0.8884 (mm) REVERT: v 188 PRO cc_start: 0.9095 (Cg_exo) cc_final: 0.8872 (Cg_endo) REVERT: v 214 LEU cc_start: 0.7598 (OUTLIER) cc_final: 0.7395 (tm) REVERT: v 248 HIS cc_start: 0.9149 (t-90) cc_final: 0.8923 (t70) REVERT: v 255 VAL cc_start: 0.9425 (t) cc_final: 0.9163 (p) REVERT: v 263 GLN cc_start: 0.8694 (OUTLIER) cc_final: 0.8316 (mt0) REVERT: v 296 ASN cc_start: 0.9488 (m-40) cc_final: 0.9251 (m-40) REVERT: v 311 ASN cc_start: 0.9182 (t0) cc_final: 0.8508 (t0) REVERT: v 328 ARG cc_start: 0.8441 (mtt180) cc_final: 0.7863 (mtt90) REVERT: v 330 ASP cc_start: 0.9211 (m-30) cc_final: 0.8926 (p0) REVERT: v 346 GLN cc_start: 0.9285 (tm-30) cc_final: 0.8836 (pp30) REVERT: w 77 PHE cc_start: 0.7407 (OUTLIER) cc_final: 0.6825 (t80) REVERT: w 127 MET cc_start: 0.9486 (mmm) cc_final: 0.9120 (mmm) REVERT: w 152 MET cc_start: 0.8939 (mpm) cc_final: 0.8262 (ppp) REVERT: w 178 LEU cc_start: 0.9375 (mt) cc_final: 0.8994 (tp) REVERT: w 358 GLU cc_start: 0.9091 (pm20) cc_final: 0.8452 (mp0) REVERT: w 402 ARG cc_start: 0.8241 (mtp180) cc_final: 0.7965 (ttm-80) REVERT: w 410 LYS cc_start: 0.9358 (mmmm) cc_final: 0.8985 (pttt) REVERT: w 518 TYR cc_start: 0.8792 (p90) cc_final: 0.8305 (p90) outliers start: 319 outliers final: 221 residues processed: 2306 average time/residue: 1.3518 time to fit residues: 5350.5373 Evaluate side-chains 2284 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 2045 time to evaluate : 6.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 52 HIS Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 55 LYS Chi-restraints excluded: chain D residue 167 ASN Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 174 SER Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 193 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 75 SER Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 34 THR Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 137 PHE Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 172 PHE Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 42 VAL Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 90 LEU Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 11 VAL Chi-restraints excluded: chain J residue 100 VAL Chi-restraints excluded: chain J residue 101 ILE Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 10 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 57 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 69 VAL Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 105 MET Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 88 LYS Chi-restraints excluded: chain O residue 115 LEU Chi-restraints excluded: chain P residue 7 LEU Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain Q residue 110 GLU Chi-restraints excluded: chain R residue 25 LEU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 72 VAL Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain R residue 101 ILE Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 37 ASP 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 26 ASN Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 59 GLU Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain U residue 93 ARG Chi-restraints excluded: chain V residue 30 ILE Chi-restraints excluded: chain V residue 35 GLU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 65 VAL Chi-restraints excluded: chain V residue 86 LEU Chi-restraints excluded: chain W residue 19 VAL Chi-restraints excluded: chain W residue 63 VAL Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain Z residue 35 VAL Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 16 THR Chi-restraints excluded: chain 1 residue 20 TYR Chi-restraints excluded: chain 3 residue 27 ASN Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 34 LYS Chi-restraints excluded: chain 3 residue 54 LEU Chi-restraints excluded: chain 3 residue 56 LEU Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 49 PHE Chi-restraints excluded: chain b residue 69 VAL Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 193 ASP Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 180 ASP Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 137 SER Chi-restraints excluded: chain d residue 191 SER Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 79 THR Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 114 LEU Chi-restraints excluded: chain e residue 146 MET Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 74 LEU Chi-restraints excluded: chain f residue 82 ASP Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain g residue 143 MET Chi-restraints excluded: chain g residue 147 ASN Chi-restraints excluded: chain h residue 9 MET Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain h residue 54 THR Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 91 LEU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 34 LEU Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain i residue 66 VAL Chi-restraints excluded: chain i residue 72 SER Chi-restraints excluded: chain i residue 78 ILE Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 27 ASN Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 80 ASN Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 72 ASN Chi-restraints excluded: chain l residue 89 LEU Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 107 LYS Chi-restraints excluded: chain m residue 22 TYR Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 24 SER Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 25 GLU Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 69 THR Chi-restraints excluded: chain r residue 34 GLU Chi-restraints excluded: chain r residue 49 LYS Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 4 LYS Chi-restraints excluded: chain u residue 16 ARG Chi-restraints excluded: chain u residue 18 PHE Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain v residue 122 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 229 SER Chi-restraints excluded: chain v residue 236 HIS Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 263 GLN Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 282 GLU Chi-restraints excluded: chain v residue 306 ARG 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 18 ILE Chi-restraints excluded: chain w residue 21 HIS Chi-restraints excluded: chain w residue 77 PHE Chi-restraints excluded: chain w residue 110 LEU Chi-restraints excluded: chain w residue 206 ILE Chi-restraints excluded: chain w residue 280 MET Chi-restraints excluded: chain w residue 311 HIS Chi-restraints excluded: chain w residue 343 SER Chi-restraints excluded: chain w residue 372 THR Chi-restraints excluded: chain w residue 436 LEU Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 520 ASP Chi-restraints excluded: chain z residue 10 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1101 random chunks: chunk 358 optimal weight: 6.9990 chunk 958 optimal weight: 30.0000 chunk 210 optimal weight: 50.0000 chunk 624 optimal weight: 9.9990 chunk 262 optimal weight: 20.0000 chunk 1065 optimal weight: 0.6980 chunk 884 optimal weight: 10.0000 chunk 493 optimal weight: 9.9990 chunk 88 optimal weight: 50.0000 chunk 352 optimal weight: 5.9990 chunk 559 optimal weight: 10.0000 overall best weight: 6.7388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 167 ASN E 62 GLN G 37 ASN G 63 GLN G 72 ASN G 127 GLN ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 ASN ** N 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 ASN ** O 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 15 GLN ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 46 ASN ** X 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 26 ASN 4 13 ASN 4 35 GLN ** b 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 167 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 117 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 18 GLN p 26 ASN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 53 GLN ** t 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8670 moved from start: 0.5812 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 164066 Z= 0.263 Angle : 0.649 17.001 244524 Z= 0.334 Chirality : 0.036 0.290 31117 Planarity : 0.005 0.092 13782 Dihedral : 23.710 179.642 79773 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 24.88 Ramachandran Plot: Outliers : 0.26 % Allowed : 10.04 % Favored : 89.70 % Rotamer: Outliers : 7.27 % Allowed : 29.28 % Favored : 63.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.30 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.78 (0.10), residues: 6535 helix: 0.03 (0.11), residues: 2048 sheet: -1.31 (0.15), residues: 1131 loop : -1.92 (0.10), residues: 3356 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP E 60 HIS 0.010 0.001 HIS k 117 PHE 0.040 0.002 PHE v 127 TYR 0.028 0.002 TYR c 167 ARG 0.013 0.001 ARG X 73 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2483 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 393 poor density : 2090 time to evaluate : 6.880 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: C 22 GLU cc_start: 0.9347 (mt-10) cc_final: 0.9120 (mp0) REVERT: C 29 PHE cc_start: 0.9479 (t80) cc_final: 0.8514 (t80) REVERT: C 32 LEU cc_start: 0.9636 (mm) cc_final: 0.9342 (mm) REVERT: C 50 THR cc_start: 0.9612 (m) cc_final: 0.9159 (p) REVERT: C 59 GLN cc_start: 0.8955 (mt0) cc_final: 0.8152 (mt0) REVERT: C 81 GLU cc_start: 0.9072 (mm-30) cc_final: 0.8376 (tp30) REVERT: C 83 ASP cc_start: 0.8379 (t0) cc_final: 0.7953 (t0) REVERT: C 97 ASP cc_start: 0.7445 (p0) cc_final: 0.7062 (p0) REVERT: C 206 LYS cc_start: 0.7977 (ttpp) cc_final: 0.7636 (ttpp) REVERT: C 224 MET cc_start: 0.7771 (mmt) cc_final: 0.7452 (mmt) REVERT: C 269 ARG cc_start: 0.8747 (tpp-160) cc_final: 0.8409 (mmm160) REVERT: D 28 GLU cc_start: 0.8692 (tm-30) cc_final: 0.8388 (tm-30) REVERT: D 36 GLN cc_start: 0.8765 (tt0) cc_final: 0.8469 (tm-30) REVERT: D 40 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9153 (mp) REVERT: D 49 GLN cc_start: 0.8630 (OUTLIER) cc_final: 0.8172 (pp30) REVERT: D 55 LYS cc_start: 0.8510 (OUTLIER) cc_final: 0.7562 (tttt) REVERT: D 90 PHE cc_start: 0.9251 (m-80) cc_final: 0.8333 (m-80) REVERT: D 94 GLN cc_start: 0.9371 (tt0) cc_final: 0.8033 (tm-30) REVERT: D 125 TRP cc_start: 0.9491 (m100) cc_final: 0.8982 (m100) REVERT: D 126 ASN cc_start: 0.9371 (m-40) cc_final: 0.9067 (m-40) REVERT: D 149 ASN cc_start: 0.7067 (t0) cc_final: 0.6603 (t0) REVERT: E 35 TYR cc_start: 0.9174 (t80) cc_final: 0.8712 (t80) REVERT: E 57 LYS cc_start: 0.9338 (tmmt) cc_final: 0.9022 (tmtt) REVERT: E 136 GLN cc_start: 0.9389 (mm-40) cc_final: 0.9069 (tp40) REVERT: E 188 MET cc_start: 0.9366 (tpp) cc_final: 0.8932 (tpp) REVERT: F 34 THR cc_start: 0.8677 (OUTLIER) cc_final: 0.8332 (p) REVERT: F 41 GLU cc_start: 0.9495 (mm-30) cc_final: 0.9213 (mp0) REVERT: F 127 TYR cc_start: 0.7563 (t80) cc_final: 0.6473 (t80) REVERT: F 176 PHE cc_start: 0.7349 (m-80) cc_final: 0.6022 (m-80) REVERT: G 72 ASN cc_start: 0.9232 (OUTLIER) cc_final: 0.8950 (m110) REVERT: G 94 ARG cc_start: 0.9394 (tpp80) cc_final: 0.8898 (tpp80) REVERT: G 100 ASN cc_start: 0.9313 (p0) cc_final: 0.8940 (p0) REVERT: G 103 ASN cc_start: 0.9638 (m-40) cc_final: 0.9062 (p0) REVERT: G 136 ASP cc_start: 0.8925 (t0) cc_final: 0.8672 (t0) REVERT: G 146 ASP cc_start: 0.9444 (t0) cc_final: 0.9238 (t0) REVERT: G 154 GLU cc_start: 0.8919 (tt0) cc_final: 0.8707 (tt0) REVERT: H 6 LEU cc_start: 0.8803 (mp) cc_final: 0.8346 (pp) REVERT: H 7 ASP cc_start: 0.8327 (t0) cc_final: 0.7294 (p0) REVERT: H 25 TYR cc_start: 0.9481 (t80) cc_final: 0.9180 (t80) REVERT: H 33 GLN cc_start: 0.9409 (mt0) cc_final: 0.9205 (mt0) REVERT: H 87 GLU cc_start: 0.6772 (mp0) cc_final: 0.5388 (mp0) REVERT: H 116 ARG cc_start: 0.7683 (mtm-85) cc_final: 0.7314 (mtm-85) REVERT: H 121 VAL cc_start: 0.9302 (m) cc_final: 0.9065 (p) REVERT: I 16 MET cc_start: 0.4804 (tmm) cc_final: 0.4551 (ppp) REVERT: J 1 MET cc_start: 0.7920 (OUTLIER) cc_final: 0.7518 (mmp) REVERT: J 57 LEU cc_start: 0.9350 (mm) cc_final: 0.8768 (mm) REVERT: J 67 ASN cc_start: 0.8706 (m-40) cc_final: 0.7767 (t0) REVERT: J 74 TYR cc_start: 0.8541 (m-80) cc_final: 0.8242 (m-80) REVERT: J 90 GLU cc_start: 0.9195 (mm-30) cc_final: 0.8676 (mm-30) REVERT: J 91 GLU cc_start: 0.8448 (tm-30) cc_final: 0.7777 (tm-30) REVERT: J 92 MET cc_start: 0.9540 (tpp) cc_final: 0.9335 (mmm) REVERT: J 106 LYS cc_start: 0.9789 (ttmm) cc_final: 0.9452 (ttmm) REVERT: J 109 LEU cc_start: 0.9335 (tp) cc_final: 0.9016 (tt) REVERT: J 125 TYR cc_start: 0.8233 (m-10) cc_final: 0.7649 (m-10) REVERT: J 130 HIS cc_start: 0.9376 (p90) cc_final: 0.9094 (p90) REVERT: K 1 MET cc_start: 0.8783 (mmm) cc_final: 0.8169 (mmt) REVERT: K 7 MET cc_start: 0.9020 (mmt) cc_final: 0.8461 (mmm) REVERT: K 17 ARG cc_start: 0.9221 (tpp80) cc_final: 0.8870 (tpp80) REVERT: K 20 MET cc_start: 0.9124 (ttp) cc_final: 0.8821 (ttt) REVERT: K 25 LEU cc_start: 0.8519 (mt) cc_final: 0.8157 (mt) REVERT: K 44 LYS cc_start: 0.9663 (mmmt) cc_final: 0.9249 (mmtt) REVERT: K 49 ARG cc_start: 0.8942 (mmm160) cc_final: 0.8603 (mmm160) REVERT: K 54 LYS cc_start: 0.9627 (ttpt) cc_final: 0.9194 (tptp) REVERT: K 64 ARG cc_start: 0.8801 (mtm-85) cc_final: 0.8009 (mtm-85) REVERT: K 78 ARG cc_start: 0.8666 (mtt90) cc_final: 0.8456 (mtt180) REVERT: K 93 GLN cc_start: 0.9170 (mp10) cc_final: 0.8938 (mp10) REVERT: K 98 ARG cc_start: 0.7060 (ttp80) cc_final: 0.6845 (ttt180) REVERT: K 111 LYS cc_start: 0.9733 (ttpp) cc_final: 0.9487 (ttpp) REVERT: K 114 LYS cc_start: 0.9489 (mtpp) cc_final: 0.9172 (ttpp) REVERT: L 38 GLN cc_start: 0.9501 (tp-100) cc_final: 0.9114 (tp-100) REVERT: L 67 THR cc_start: 0.9387 (m) cc_final: 0.8768 (p) REVERT: M 45 GLN cc_start: 0.9437 (mt0) cc_final: 0.9213 (mp10) REVERT: M 68 PHE cc_start: 0.8535 (t80) cc_final: 0.8267 (t80) REVERT: M 82 MET cc_start: 0.7665 (ttm) cc_final: 0.7034 (ttm) REVERT: M 110 GLU cc_start: 0.8718 (tm-30) cc_final: 0.8325 (tm-30) REVERT: M 111 GLU cc_start: 0.9331 (pm20) cc_final: 0.8780 (pm20) REVERT: M 115 GLU cc_start: 0.9082 (mm-30) cc_final: 0.8754 (mm-30) REVERT: M 127 LYS cc_start: 0.9215 (ttmm) cc_final: 0.8919 (tppt) REVERT: N 24 MET cc_start: 0.9144 (mtp) cc_final: 0.8590 (tpp) REVERT: N 34 ILE cc_start: 0.9480 (pt) cc_final: 0.9184 (mt) REVERT: N 43 GLU cc_start: 0.9282 (mt-10) cc_final: 0.9019 (mm-30) REVERT: N 82 GLU cc_start: 0.8886 (mp0) cc_final: 0.8569 (mp0) REVERT: O 26 LEU cc_start: 0.9579 (OUTLIER) cc_final: 0.9199 (mm) REVERT: O 46 GLU cc_start: 0.8405 (pm20) cc_final: 0.7924 (pm20) REVERT: O 62 LEU cc_start: 0.8893 (OUTLIER) cc_final: 0.8293 (mm) REVERT: O 90 VAL cc_start: 0.9666 (m) cc_final: 0.9445 (t) REVERT: O 92 PHE cc_start: 0.8845 (t80) cc_final: 0.8520 (t80) REVERT: O 93 ASP cc_start: 0.8958 (t0) cc_final: 0.8611 (t70) REVERT: O 98 GLN cc_start: 0.8814 (mm-40) cc_final: 0.8565 (mm110) REVERT: O 116 GLN cc_start: 0.9470 (tm-30) cc_final: 0.8966 (tm-30) REVERT: P 5 LYS cc_start: 0.9525 (mtmm) cc_final: 0.9289 (mmtp) REVERT: P 6 GLN cc_start: 0.9218 (tm-30) cc_final: 0.8248 (tm-30) REVERT: P 9 GLN cc_start: 0.8815 (pp30) cc_final: 0.8432 (pp30) REVERT: P 10 GLU cc_start: 0.9258 (pm20) cc_final: 0.8951 (pm20) REVERT: P 55 HIS cc_start: 0.9592 (m-70) cc_final: 0.8671 (m170) REVERT: P 74 GLN cc_start: 0.8994 (mp10) cc_final: 0.8489 (mp10) REVERT: P 96 LEU cc_start: 0.9513 (mm) cc_final: 0.9265 (mm) REVERT: Q 24 TYR cc_start: 0.9029 (t80) cc_final: 0.8214 (t80) REVERT: Q 30 VAL cc_start: 0.9003 (t) cc_final: 0.8608 (p) REVERT: Q 46 TYR cc_start: 0.9018 (t80) cc_final: 0.8802 (t80) REVERT: Q 60 TRP cc_start: 0.9533 (m-10) cc_final: 0.8779 (m-90) REVERT: R 2 TYR cc_start: 0.8669 (p90) cc_final: 0.8275 (p90) REVERT: R 16 GLU cc_start: 0.8080 (tp30) cc_final: 0.7368 (tp30) REVERT: R 21 ARG cc_start: 0.9119 (ttm170) cc_final: 0.8602 (ttm170) REVERT: R 45 GLU cc_start: 0.8673 (tm-30) cc_final: 0.8385 (tm-30) REVERT: R 73 LYS cc_start: 0.9042 (mmmt) cc_final: 0.8657 (mmmt) REVERT: R 78 ARG cc_start: 0.8543 (mmt90) cc_final: 0.8323 (mmt90) REVERT: R 81 LYS cc_start: 0.9518 (mmmm) cc_final: 0.9125 (mmmt) REVERT: S 6 LYS cc_start: 0.8953 (ptpt) cc_final: 0.8586 (mtmm) REVERT: S 15 GLN cc_start: 0.8778 (tt0) cc_final: 0.8331 (tt0) REVERT: S 31 GLN cc_start: 0.9488 (mt0) cc_final: 0.9181 (mt0) REVERT: S 41 LYS cc_start: 0.8230 (mmmt) cc_final: 0.7802 (mmtm) REVERT: S 42 LYS cc_start: 0.8721 (pttt) cc_final: 0.8397 (pttt) REVERT: S 48 LYS cc_start: 0.9244 (OUTLIER) cc_final: 0.8834 (tppt) REVERT: S 52 GLU cc_start: 0.8508 (tm-30) cc_final: 0.8160 (tm-30) REVERT: S 53 SER cc_start: 0.8800 (t) cc_final: 0.8353 (p) REVERT: S 65 ASP cc_start: 0.8539 (t70) cc_final: 0.8236 (t70) REVERT: S 77 ASP cc_start: 0.8754 (p0) cc_final: 0.8188 (p0) REVERT: S 78 GLU cc_start: 0.8314 (pm20) cc_final: 0.7893 (pm20) REVERT: S 90 LYS cc_start: 0.9614 (mmtp) cc_final: 0.9277 (mmtt) REVERT: S 95 ARG cc_start: 0.7895 (mtt90) cc_final: 0.7566 (ttm170) REVERT: T 25 GLU cc_start: 0.9101 (pp20) cc_final: 0.8825 (pp20) REVERT: T 68 LYS cc_start: 0.9229 (mmtm) cc_final: 0.8666 (mmtm) REVERT: U 21 ARG cc_start: 0.8949 (mtm-85) cc_final: 0.8732 (mtm-85) REVERT: U 40 LEU cc_start: 0.8852 (mm) cc_final: 0.8637 (mm) REVERT: U 59 GLU cc_start: 0.9040 (OUTLIER) cc_final: 0.8762 (tp30) REVERT: U 60 LYS cc_start: 0.9122 (mmmt) cc_final: 0.8731 (ttmt) REVERT: U 76 THR cc_start: 0.8726 (p) cc_final: 0.8513 (p) REVERT: U 87 GLU cc_start: 0.8961 (OUTLIER) cc_final: 0.8583 (mp0) REVERT: U 93 ARG cc_start: 0.9057 (OUTLIER) cc_final: 0.8695 (mtt180) REVERT: V 31 TYR cc_start: 0.8819 (p90) cc_final: 0.7851 (p90) REVERT: V 49 ASN cc_start: 0.9128 (m-40) cc_final: 0.8879 (m110) REVERT: W 16 ARG cc_start: 0.9257 (mmt-90) cc_final: 0.8452 (mtt90) REVERT: W 37 ARG cc_start: 0.8719 (tpp80) cc_final: 0.8247 (tpp80) REVERT: W 64 LYS cc_start: 0.9105 (tptm) cc_final: 0.8780 (tppt) REVERT: W 66 GLU cc_start: 0.8132 (mp0) cc_final: 0.7821 (mp0) REVERT: W 68 LYS cc_start: 0.9208 (pttt) cc_final: 0.8917 (ptpt) REVERT: X 15 ASN cc_start: 0.9096 (m-40) cc_final: 0.8377 (m-40) REVERT: X 16 ASN cc_start: 0.9320 (m-40) cc_final: 0.8946 (m-40) REVERT: X 24 THR cc_start: 0.9697 (m) cc_final: 0.9160 (p) REVERT: X 25 LYS cc_start: 0.9443 (mmtt) cc_final: 0.8909 (mtpp) REVERT: X 55 MET cc_start: 0.9058 (tpp) cc_final: 0.8723 (tpp) REVERT: X 69 GLU cc_start: 0.9634 (tp30) cc_final: 0.9351 (tp30) REVERT: Y 9 LYS cc_start: 0.9388 (ttpt) cc_final: 0.9131 (tmmt) REVERT: Y 13 GLU cc_start: 0.9185 (mm-30) cc_final: 0.8768 (mm-30) REVERT: Y 59 GLU cc_start: 0.9430 (tp30) cc_final: 0.9200 (tm-30) REVERT: Z 35 VAL cc_start: 0.9430 (OUTLIER) cc_final: 0.9158 (p) REVERT: Z 38 GLU cc_start: 0.8864 (pp20) cc_final: 0.8645 (pp20) REVERT: 0 11 LYS cc_start: 0.9592 (mmmm) cc_final: 0.9287 (mmmm) REVERT: 0 14 MET cc_start: 0.8952 (ptp) cc_final: 0.8714 (mpp) REVERT: 1 6 GLU cc_start: 0.8971 (pm20) cc_final: 0.8697 (pm20) REVERT: 1 24 LYS cc_start: 0.9119 (tmmt) cc_final: 0.8817 (ptmm) REVERT: 1 29 LYS cc_start: 0.9226 (mmtp) cc_final: 0.8997 (mmtp) REVERT: 1 39 ASP cc_start: 0.9472 (t0) cc_final: 0.9062 (t0) REVERT: 1 46 VAL cc_start: 0.9346 (t) cc_final: 0.9058 (p) REVERT: 2 1 MET cc_start: 0.7447 (ptm) cc_final: 0.6627 (ptt) REVERT: 2 12 ARG cc_start: 0.9088 (ttm-80) cc_final: 0.7976 (ttt90) REVERT: 2 13 ASN cc_start: 0.9223 (m-40) cc_final: 0.8471 (t0) REVERT: 2 18 PHE cc_start: 0.9409 (t80) cc_final: 0.9132 (t80) REVERT: 2 28 ARG cc_start: 0.9502 (mpp80) cc_final: 0.9201 (mpp80) REVERT: 2 33 ARG cc_start: 0.9372 (mtm-85) cc_final: 0.8711 (mtm-85) REVERT: 2 37 LYS cc_start: 0.9336 (tttm) cc_final: 0.8963 (tttp) REVERT: 3 14 LYS cc_start: 0.8824 (mmtm) cc_final: 0.8581 (mmtm) REVERT: 4 4 ARG cc_start: 0.8889 (ptp-110) cc_final: 0.8454 (ptp-110) REVERT: 4 16 ILE cc_start: 0.9695 (mm) cc_final: 0.9346 (mt) REVERT: 4 18 LYS cc_start: 0.9170 (tttt) cc_final: 0.8858 (tptm) REVERT: 4 24 ARG cc_start: 0.9277 (mmm-85) cc_final: 0.8897 (mmm-85) REVERT: b 8 MET cc_start: 0.8260 (ppp) cc_final: 0.8049 (ppp) REVERT: b 48 MET cc_start: 0.9273 (mmm) cc_final: 0.8757 (mmm) REVERT: b 51 GLU cc_start: 0.9329 (pt0) cc_final: 0.9041 (pp20) REVERT: b 62 ARG cc_start: 0.8885 (tpp-160) cc_final: 0.8667 (ttm-80) REVERT: b 67 LEU cc_start: 0.9013 (mt) cc_final: 0.8634 (mt) REVERT: b 93 HIS cc_start: 0.8736 (m-70) cc_final: 0.8458 (m-70) REVERT: b 107 ARG cc_start: 0.9654 (ptm-80) cc_final: 0.9271 (ttp-110) REVERT: b 177 ASN cc_start: 0.8530 (m-40) cc_final: 0.8127 (m-40) REVERT: b 180 ILE cc_start: 0.9388 (OUTLIER) cc_final: 0.8891 (tt) REVERT: b 202 ASN cc_start: 0.7986 (OUTLIER) cc_final: 0.7327 (t0) REVERT: b 206 ILE cc_start: 0.9397 (pt) cc_final: 0.9078 (mm) REVERT: b 221 ARG cc_start: 0.9376 (ttm110) cc_final: 0.9016 (mtm-85) REVERT: c 5 HIS cc_start: 0.8598 (t-90) cc_final: 0.8151 (t-90) REVERT: c 24 ASN cc_start: 0.8829 (t0) cc_final: 0.8528 (t0) REVERT: c 46 LEU cc_start: 0.9136 (mm) cc_final: 0.8683 (tt) REVERT: c 107 LYS cc_start: 0.9628 (mttt) cc_final: 0.9370 (mmmm) REVERT: c 122 GLN cc_start: 0.9395 (mt0) cc_final: 0.9040 (mt0) REVERT: c 129 PHE cc_start: 0.9218 (p90) cc_final: 0.8918 (p90) REVERT: c 182 ASP cc_start: 0.8189 (t0) cc_final: 0.7833 (t0) REVERT: d 53 GLN cc_start: 0.9595 (mt0) cc_final: 0.8903 (tt0) REVERT: d 77 GLU cc_start: 0.9265 (tp30) cc_final: 0.8507 (tp30) REVERT: d 130 ASN cc_start: 0.8048 (m-40) cc_final: 0.7516 (m-40) REVERT: d 140 ASP cc_start: 0.7020 (m-30) cc_final: 0.6613 (m-30) REVERT: d 151 GLN cc_start: 0.8337 (mp10) cc_final: 0.7616 (pt0) REVERT: d 193 ASP cc_start: 0.8972 (p0) cc_final: 0.8625 (p0) REVERT: d 195 ASN cc_start: 0.8584 (t0) cc_final: 0.8204 (t0) REVERT: e 47 PHE cc_start: 0.9072 (p90) cc_final: 0.8790 (p90) REVERT: e 49 TYR cc_start: 0.8634 (t80) cc_final: 0.8317 (t80) REVERT: e 60 GLN cc_start: 0.8931 (tp40) cc_final: 0.8453 (tp-100) REVERT: e 69 ASN cc_start: 0.9435 (m-40) cc_final: 0.9085 (m110) REVERT: e 80 LEU cc_start: 0.8532 (mt) cc_final: 0.8174 (tp) REVERT: e 95 MET cc_start: 0.9316 (ptm) cc_final: 0.8397 (ppp) REVERT: e 96 GLN cc_start: 0.7971 (pt0) cc_final: 0.7432 (tm-30) REVERT: e 110 MET cc_start: 0.9414 (tpp) cc_final: 0.9127 (tpt) REVERT: e 111 ARG cc_start: 0.8491 (ptm160) cc_final: 0.8043 (ptp-110) REVERT: e 123 LEU cc_start: 0.8491 (mt) cc_final: 0.8115 (pp) REVERT: e 127 TYR cc_start: 0.8538 (m-10) cc_final: 0.8333 (m-10) REVERT: e 137 ARG cc_start: 0.9264 (mtp85) cc_final: 0.8630 (mtp85) REVERT: f 9 MET cc_start: 0.8742 (mpp) cc_final: 0.8345 (mpp) REVERT: f 21 MET cc_start: 0.9579 (mtp) cc_final: 0.9154 (mmm) REVERT: f 23 GLU cc_start: 0.9531 (mm-30) cc_final: 0.9240 (mm-30) REVERT: f 62 MET cc_start: 0.8761 (mmm) cc_final: 0.8498 (mmm) REVERT: f 80 PHE cc_start: 0.8974 (m-80) cc_final: 0.8675 (m-80) REVERT: g 30 MET cc_start: 0.8846 (tpp) cc_final: 0.8230 (tpp) REVERT: g 61 PHE cc_start: 0.8809 (t80) cc_final: 0.8271 (t80) REVERT: g 102 TRP cc_start: 0.9467 (m-10) cc_final: 0.9249 (m-10) REVERT: g 129 ASN cc_start: 0.8360 (t0) cc_final: 0.7981 (t0) REVERT: g 136 LYS cc_start: 0.9677 (tttm) cc_final: 0.9438 (tttt) REVERT: h 8 ASP cc_start: 0.8759 (t70) cc_final: 0.8529 (t0) REVERT: h 9 MET cc_start: 0.9488 (OUTLIER) cc_final: 0.9000 (ppp) REVERT: h 10 LEU cc_start: 0.9607 (OUTLIER) cc_final: 0.9280 (mm) REVERT: h 14 ARG cc_start: 0.9477 (ttp-110) cc_final: 0.9040 (ptm160) REVERT: h 44 PHE cc_start: 0.9087 (m-80) cc_final: 0.8658 (m-10) REVERT: i 5 TYR cc_start: 0.9125 (m-80) cc_final: 0.8574 (m-80) REVERT: i 19 PHE cc_start: 0.8676 (m-80) cc_final: 0.8401 (t80) REVERT: i 49 GLN cc_start: 0.9561 (tp40) cc_final: 0.8990 (mm-40) REVERT: i 74 GLN cc_start: 0.9083 (mt0) cc_final: 0.8839 (mt0) REVERT: i 95 SER cc_start: 0.9385 (m) cc_final: 0.9144 (p) REVERT: i 96 GLU cc_start: 0.9318 (tm-30) cc_final: 0.9087 (tm-30) REVERT: i 102 PHE cc_start: 0.8942 (m-80) cc_final: 0.8733 (m-80) REVERT: i 113 LYS cc_start: 0.7320 (tptp) cc_final: 0.7094 (tptp) REVERT: j 45 ARG cc_start: 0.7537 (tpt-90) cc_final: 0.7175 (tpt-90) REVERT: j 66 GLU cc_start: 0.8185 (pm20) cc_final: 0.7743 (pm20) REVERT: j 69 THR cc_start: 0.9485 (OUTLIER) cc_final: 0.9192 (p) REVERT: j 97 ASP cc_start: 0.9406 (t70) cc_final: 0.9167 (t70) REVERT: k 32 THR cc_start: 0.8836 (m) cc_final: 0.8537 (p) REVERT: k 63 GLN cc_start: 0.9606 (tt0) cc_final: 0.9298 (pt0) REVERT: k 74 LYS cc_start: 0.9121 (mmtm) cc_final: 0.8599 (mmtm) REVERT: k 76 TYR cc_start: 0.9238 (m-80) cc_final: 0.8883 (m-10) REVERT: k 84 MET cc_start: 0.8320 (ttp) cc_final: 0.7409 (ppp) REVERT: k 86 LYS cc_start: 0.9157 (mtmt) cc_final: 0.8804 (mtmt) REVERT: l 5 GLN cc_start: 0.9246 (OUTLIER) cc_final: 0.8870 (mp10) REVERT: l 37 TYR cc_start: 0.9445 (p90) cc_final: 0.8657 (p90) REVERT: l 42 LYS cc_start: 0.9141 (ttmm) cc_final: 0.8723 (tppt) REVERT: l 45 ASN cc_start: 0.7624 (m-40) cc_final: 0.6950 (m-40) REVERT: l 85 ARG cc_start: 0.8634 (ttp80) cc_final: 0.8157 (ttp80) REVERT: l 97 VAL cc_start: 0.9390 (t) cc_final: 0.9001 (p) REVERT: m 30 LYS cc_start: 0.9633 (mmmm) cc_final: 0.9391 (mmmm) REVERT: m 99 GLN cc_start: 0.8769 (mp10) cc_final: 0.8458 (mp10) REVERT: n 47 LYS cc_start: 0.9702 (mttt) cc_final: 0.9431 (mtmm) REVERT: n 54 ASP cc_start: 0.8094 (t0) cc_final: 0.7751 (t70) REVERT: o 34 GLN cc_start: 0.9556 (tt0) cc_final: 0.8974 (tm-30) REVERT: o 58 MET cc_start: 0.9134 (ptp) cc_final: 0.8869 (ptm) REVERT: o 72 LYS cc_start: 0.9369 (tppt) cc_final: 0.9150 (tppt) REVERT: o 82 GLU cc_start: 0.9442 (tp30) cc_final: 0.9183 (tm-30) REVERT: p 12 LYS cc_start: 0.9255 (ttpt) cc_final: 0.8959 (ptmm) REVERT: p 18 GLN cc_start: 0.8747 (OUTLIER) cc_final: 0.8531 (mm-40) REVERT: p 48 GLU cc_start: 0.8182 (tp30) cc_final: 0.7783 (tm-30) REVERT: q 8 GLN cc_start: 0.8167 (OUTLIER) cc_final: 0.7901 (mm-40) REVERT: q 10 ARG cc_start: 0.8655 (mmm-85) cc_final: 0.8289 (mmm160) REVERT: q 15 LYS cc_start: 0.9457 (pttp) cc_final: 0.9060 (pttm) REVERT: q 26 ARG cc_start: 0.9110 (mtm110) cc_final: 0.8872 (mtm110) REVERT: q 39 ARG cc_start: 0.8906 (mmp80) cc_final: 0.8644 (mmp80) REVERT: q 68 LYS cc_start: 0.8605 (mttp) cc_final: 0.8279 (mttp) REVERT: r 21 ASP cc_start: 0.8783 (t70) cc_final: 0.8532 (t70) REVERT: r 31 TYR cc_start: 0.9306 (m-10) cc_final: 0.9032 (m-10) REVERT: r 41 SER cc_start: 0.8844 (p) cc_final: 0.8618 (t) REVERT: r 52 ARG cc_start: 0.9014 (mtm-85) cc_final: 0.8316 (mtm-85) REVERT: r 54 LEU cc_start: 0.9810 (tp) cc_final: 0.9409 (mt) REVERT: r 56 ARG cc_start: 0.9224 (mmm-85) cc_final: 0.8884 (mmm-85) REVERT: r 65 SER cc_start: 0.9448 (m) cc_final: 0.9096 (t) REVERT: s 35 ARG cc_start: 0.8635 (mtp-110) cc_final: 0.7988 (mtp-110) REVERT: s 39 ILE cc_start: 0.9184 (mm) cc_final: 0.8627 (mt) REVERT: s 43 MET cc_start: 0.9024 (mtp) cc_final: 0.8701 (mtp) REVERT: s 61 VAL cc_start: 0.9332 (t) cc_final: 0.8104 (t) REVERT: s 65 MET cc_start: 0.9172 (ptm) cc_final: 0.8622 (ppp) REVERT: t 14 GLU cc_start: 0.9284 (tp30) cc_final: 0.8981 (tm-30) REVERT: t 15 LYS cc_start: 0.9554 (tppp) cc_final: 0.9254 (tptp) REVERT: t 17 ARG cc_start: 0.9178 (tpt-90) cc_final: 0.8739 (tpp80) REVERT: t 23 ARG cc_start: 0.9579 (mmm-85) cc_final: 0.9290 (mmm-85) REVERT: t 58 ASP cc_start: 0.9286 (t70) cc_final: 0.8889 (t70) REVERT: u 23 GLU cc_start: 0.8158 (tm-30) cc_final: 0.7899 (tm-30) REVERT: u 30 GLU cc_start: 0.8387 (pm20) cc_final: 0.7945 (pm20) REVERT: u 35 GLU cc_start: 0.8111 (tp30) cc_final: 0.7792 (tp30) REVERT: u 43 GLU cc_start: 0.9201 (OUTLIER) cc_final: 0.8605 (pp20) REVERT: v 110 ASN cc_start: 0.8592 (m-40) cc_final: 0.8217 (m-40) REVERT: v 137 ARG cc_start: 0.9218 (mmm-85) cc_final: 0.8640 (mmm-85) REVERT: v 248 HIS cc_start: 0.9179 (t-90) cc_final: 0.8866 (t70) REVERT: v 255 VAL cc_start: 0.9445 (t) cc_final: 0.9199 (p) REVERT: v 311 ASN cc_start: 0.9221 (t0) cc_final: 0.8565 (t0) REVERT: v 328 ARG cc_start: 0.8436 (mtt180) cc_final: 0.7876 (mtt90) REVERT: v 330 ASP cc_start: 0.9244 (m-30) cc_final: 0.9012 (p0) REVERT: v 333 MET cc_start: 0.9091 (mmm) cc_final: 0.8820 (mmm) REVERT: w 18 ILE cc_start: 0.7937 (OUTLIER) cc_final: 0.7654 (tp) REVERT: w 21 HIS cc_start: 0.5779 (OUTLIER) cc_final: 0.5550 (t70) REVERT: w 75 MET cc_start: 0.8263 (tpp) cc_final: 0.7682 (mmp) REVERT: w 77 PHE cc_start: 0.7627 (OUTLIER) cc_final: 0.7289 (t80) REVERT: w 111 MET cc_start: 0.8047 (tpt) cc_final: 0.7503 (tpt) REVERT: w 127 MET cc_start: 0.9508 (mmm) cc_final: 0.9123 (mmm) REVERT: w 152 MET cc_start: 0.8990 (mpm) cc_final: 0.8170 (tmm) REVERT: w 178 LEU cc_start: 0.9364 (mt) cc_final: 0.8970 (tp) REVERT: w 346 LEU cc_start: 0.8908 (mt) cc_final: 0.8653 (mt) REVERT: w 358 GLU cc_start: 0.9116 (pm20) cc_final: 0.8494 (mp0) REVERT: w 379 PHE cc_start: 0.9504 (m-80) cc_final: 0.8844 (t80) REVERT: w 400 ARG cc_start: 0.8168 (mmt-90) cc_final: 0.7851 (mmt-90) REVERT: w 410 LYS cc_start: 0.9375 (mmmm) cc_final: 0.9111 (pttt) REVERT: w 411 GLN cc_start: 0.9417 (mp10) cc_final: 0.8960 (mp10) outliers start: 393 outliers final: 292 residues processed: 2245 average time/residue: 1.3359 time to fit residues: 5161.9726 Evaluate side-chains 2335 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 2018 time to evaluate : 6.934 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 52 HIS Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 90 ILE Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 201 LEU Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 11 MET Chi-restraints excluded: chain D residue 40 LEU Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 55 LYS Chi-restraints excluded: chain D residue 96 ILE 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 180 VAL Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain E residue 51 GLU Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 75 SER Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 34 THR Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 137 PHE Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 42 VAL Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 72 ASN Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 15 LEU Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 90 LEU Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain I residue 9 LYS Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 11 VAL Chi-restraints excluded: chain J residue 44 TYR Chi-restraints excluded: chain J residue 100 VAL Chi-restraints excluded: chain J residue 101 ILE Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 57 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 91 SER Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 61 LEU Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 122 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 1 MET Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 33 LEU Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 105 MET Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 88 LYS Chi-restraints excluded: chain O residue 115 LEU Chi-restraints excluded: chain P residue 7 LEU Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain P residue 64 SER Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 77 SER Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain P residue 105 LYS Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain Q residue 110 GLU Chi-restraints excluded: chain R residue 25 LEU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain R residue 72 VAL Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 48 LYS Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 72 THR Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 37 ASP Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 78 SER Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain T residue 88 LYS Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 26 ASN Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 59 GLU Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain U residue 93 ARG Chi-restraints excluded: chain V residue 35 GLU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 65 VAL Chi-restraints excluded: chain W residue 19 VAL Chi-restraints excluded: chain W residue 63 VAL Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain X residue 40 GLU Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Z residue 35 VAL Chi-restraints excluded: chain Z residue 47 ILE Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 20 TYR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 26 ASN Chi-restraints excluded: chain 2 residue 39 ARG Chi-restraints excluded: chain 2 residue 41 ARG Chi-restraints excluded: chain 3 residue 27 ASN Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 54 LEU Chi-restraints excluded: chain 3 residue 56 LEU Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 5 residue 57 ASN Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 49 PHE Chi-restraints excluded: chain b residue 69 VAL Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 153 MET Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 180 ASP Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 137 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 191 SER Chi-restraints excluded: chain e residue 13 LYS Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 114 LEU Chi-restraints excluded: chain e residue 151 MET Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 51 ILE Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 76 THR Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain g residue 29 LEU Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain g residue 143 MET Chi-restraints excluded: chain g residue 147 ASN Chi-restraints excluded: chain h residue 9 MET Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 17 GLN Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 54 THR Chi-restraints excluded: chain h residue 61 THR Chi-restraints excluded: chain h residue 78 SER Chi-restraints excluded: chain h residue 91 LEU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 111 THR Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain i residue 66 VAL Chi-restraints excluded: chain i residue 72 SER Chi-restraints excluded: chain i residue 78 ILE Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 33 ILE Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 80 ASN Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain l residue 5 GLN Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 9 LYS Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 81 ILE Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 107 LYS Chi-restraints excluded: chain m residue 12 LYS Chi-restraints excluded: chain m residue 22 TYR Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 55 LEU Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 38 LEU Chi-restraints excluded: chain o residue 65 LEU Chi-restraints excluded: chain o residue 74 VAL Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 18 GLN Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 24 SER Chi-restraints excluded: chain p residue 26 ASN Chi-restraints excluded: chain q residue 8 GLN Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 25 GLU Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 43 LEU Chi-restraints excluded: chain q residue 54 ILE Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 69 THR Chi-restraints excluded: chain r residue 32 ILE Chi-restraints excluded: chain r residue 33 THR Chi-restraints excluded: chain r residue 34 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain s residue 3 SER Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 34 SER Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 2 ASN Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 82 ILE Chi-restraints excluded: chain u residue 4 LYS Chi-restraints excluded: chain u residue 18 PHE Chi-restraints excluded: chain u residue 38 GLU Chi-restraints excluded: chain u residue 39 LYS Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain v residue 122 ASP Chi-restraints excluded: chain v residue 136 SER Chi-restraints excluded: chain v residue 199 SER Chi-restraints excluded: chain v residue 224 ILE Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 229 SER Chi-restraints excluded: chain v residue 236 HIS Chi-restraints excluded: chain v residue 237 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 282 GLU Chi-restraints excluded: chain v residue 306 ARG 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 18 ILE Chi-restraints excluded: chain w residue 21 HIS Chi-restraints excluded: chain w residue 77 PHE Chi-restraints excluded: chain w residue 110 LEU Chi-restraints excluded: chain w residue 183 TYR Chi-restraints excluded: chain w residue 206 ILE Chi-restraints excluded: chain w residue 215 LEU Chi-restraints excluded: chain w residue 280 MET Chi-restraints excluded: chain w residue 311 HIS Chi-restraints excluded: chain w residue 343 SER Chi-restraints excluded: chain w residue 372 THR Chi-restraints excluded: chain w residue 435 ASP Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 520 ASP Chi-restraints excluded: chain z residue 10 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1101 random chunks: chunk 1027 optimal weight: 7.9990 chunk 120 optimal weight: 20.0000 chunk 606 optimal weight: 9.9990 chunk 777 optimal weight: 20.0000 chunk 602 optimal weight: 10.0000 chunk 896 optimal weight: 9.9990 chunk 594 optimal weight: 2.9990 chunk 1061 optimal weight: 30.0000 chunk 664 optimal weight: 20.0000 chunk 646 optimal weight: 40.0000 chunk 489 optimal weight: 5.9990 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 167 ASN ** D 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 62 GLN ** E 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 44 HIS G 72 ASN ** G 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 ASN ** N 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 ASN ** O 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 57 ASN ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 35 GLN ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 109 GLN ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 117 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 104 ASN p 26 ASN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 53 GLN ** v 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 279 HIS ** v 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 433 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8691 moved from start: 0.6276 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.095 164066 Z= 0.281 Angle : 0.671 21.883 244524 Z= 0.345 Chirality : 0.037 0.367 31117 Planarity : 0.005 0.121 13782 Dihedral : 23.775 179.811 79771 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 25.74 Ramachandran Plot: Outliers : 0.28 % Allowed : 9.84 % Favored : 89.89 % Rotamer: Outliers : 7.57 % Allowed : 30.80 % Favored : 61.64 % 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: -1.76 (0.10), residues: 6535 helix: 0.02 (0.11), residues: 2043 sheet: -1.20 (0.15), residues: 1116 loop : -1.93 (0.10), residues: 3376 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP n 42 HIS 0.012 0.001 HIS k 117 PHE 0.043 0.003 PHE Z 52 TYR 0.027 0.003 TYR b 212 ARG 0.038 0.001 ARG w 402 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2486 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 409 poor density : 2077 time to evaluate : 6.915 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: C 22 GLU cc_start: 0.9346 (mt-10) cc_final: 0.9143 (mp0) REVERT: C 29 PHE cc_start: 0.9439 (t80) cc_final: 0.8469 (t80) REVERT: C 50 THR cc_start: 0.9601 (m) cc_final: 0.9154 (p) REVERT: C 57 HIS cc_start: 0.8378 (t-90) cc_final: 0.7829 (t-90) REVERT: C 59 GLN cc_start: 0.8962 (mt0) cc_final: 0.8206 (mt0) REVERT: C 81 GLU cc_start: 0.9100 (mm-30) cc_final: 0.8695 (tp30) REVERT: C 83 ASP cc_start: 0.8400 (t0) cc_final: 0.7930 (t0) REVERT: C 97 ASP cc_start: 0.7376 (p0) cc_final: 0.6989 (p0) REVERT: C 131 MET cc_start: 0.8635 (OUTLIER) cc_final: 0.8203 (mpp) REVERT: C 193 GLU cc_start: 0.9041 (tp30) cc_final: 0.8354 (tp30) REVERT: C 206 LYS cc_start: 0.8231 (ttpp) cc_final: 0.7837 (ttpp) REVERT: C 224 MET cc_start: 0.7650 (mmt) cc_final: 0.7354 (mmt) REVERT: C 269 ARG cc_start: 0.8930 (tpp-160) cc_final: 0.8424 (mmm160) REVERT: D 36 GLN cc_start: 0.8782 (tt0) cc_final: 0.8438 (tm-30) REVERT: D 49 GLN cc_start: 0.8608 (OUTLIER) cc_final: 0.8140 (pp30) REVERT: D 90 PHE cc_start: 0.9304 (m-80) cc_final: 0.8366 (m-80) REVERT: D 94 GLN cc_start: 0.9400 (tt0) cc_final: 0.8055 (tm-30) REVERT: D 125 TRP cc_start: 0.9494 (m100) cc_final: 0.8979 (m100) REVERT: D 126 ASN cc_start: 0.9384 (m-40) cc_final: 0.9136 (m-40) REVERT: D 149 ASN cc_start: 0.7345 (t0) cc_final: 0.6929 (t0) REVERT: D 168 GLU cc_start: 0.8648 (mt-10) cc_final: 0.8400 (mt-10) REVERT: D 175 LEU cc_start: 0.9139 (mm) cc_final: 0.8880 (mm) REVERT: E 35 TYR cc_start: 0.9171 (t80) cc_final: 0.8781 (t80) REVERT: E 73 ILE cc_start: 0.9573 (tp) cc_final: 0.9340 (tp) REVERT: E 74 LYS cc_start: 0.9415 (mtmt) cc_final: 0.9118 (mtmt) REVERT: E 136 GLN cc_start: 0.9395 (mm-40) cc_final: 0.9104 (tp40) REVERT: E 188 MET cc_start: 0.9360 (tpp) cc_final: 0.9012 (tpp) REVERT: E 189 THR cc_start: 0.9488 (OUTLIER) cc_final: 0.8964 (p) REVERT: F 34 THR cc_start: 0.8856 (m) cc_final: 0.8580 (p) REVERT: F 37 MET cc_start: 0.7417 (OUTLIER) cc_final: 0.6904 (ptt) REVERT: F 41 GLU cc_start: 0.9546 (mm-30) cc_final: 0.9258 (mp0) REVERT: F 127 TYR cc_start: 0.7968 (t80) cc_final: 0.7373 (t80) REVERT: F 176 PHE cc_start: 0.7458 (m-80) cc_final: 0.5960 (m-80) REVERT: G 72 ASN cc_start: 0.9248 (OUTLIER) cc_final: 0.8846 (m-40) REVERT: G 100 ASN cc_start: 0.9301 (p0) cc_final: 0.8911 (p0) REVERT: G 103 ASN cc_start: 0.9633 (m-40) cc_final: 0.9139 (p0) REVERT: G 148 ARG cc_start: 0.9420 (ttt-90) cc_final: 0.8767 (tpt-90) REVERT: G 154 GLU cc_start: 0.8890 (tt0) cc_final: 0.8677 (tt0) REVERT: H 6 LEU cc_start: 0.8744 (mp) cc_final: 0.8379 (pp) REVERT: H 7 ASP cc_start: 0.8342 (t0) cc_final: 0.7382 (p0) REVERT: H 25 TYR cc_start: 0.9507 (t80) cc_final: 0.9287 (t80) REVERT: H 33 GLN cc_start: 0.9470 (mt0) cc_final: 0.9082 (mt0) REVERT: H 70 GLU cc_start: 0.8111 (tp30) cc_final: 0.7808 (tp30) REVERT: H 87 GLU cc_start: 0.6730 (mp0) cc_final: 0.5520 (mp0) REVERT: H 116 ARG cc_start: 0.7703 (mtm-85) cc_final: 0.7371 (mtm-85) REVERT: H 121 VAL cc_start: 0.9306 (m) cc_final: 0.9071 (p) REVERT: I 16 MET cc_start: 0.4559 (tmm) cc_final: 0.4302 (ppp) REVERT: J 1 MET cc_start: 0.8005 (OUTLIER) cc_final: 0.7618 (mmp) REVERT: J 57 LEU cc_start: 0.9576 (mm) cc_final: 0.9130 (mm) REVERT: J 67 ASN cc_start: 0.8688 (m-40) cc_final: 0.7770 (t0) REVERT: J 74 TYR cc_start: 0.8509 (m-80) cc_final: 0.8178 (m-80) REVERT: J 91 GLU cc_start: 0.8404 (tm-30) cc_final: 0.7974 (tm-30) REVERT: J 92 MET cc_start: 0.9524 (tpp) cc_final: 0.9242 (mmm) REVERT: J 109 LEU cc_start: 0.9418 (tp) cc_final: 0.9161 (tt) REVERT: J 125 TYR cc_start: 0.8002 (m-10) cc_final: 0.7559 (m-10) REVERT: J 130 HIS cc_start: 0.9418 (p90) cc_final: 0.9185 (p90) REVERT: K 1 MET cc_start: 0.8809 (mmm) cc_final: 0.8146 (mmt) REVERT: K 3 GLN cc_start: 0.8335 (pm20) cc_final: 0.8133 (pm20) REVERT: K 7 MET cc_start: 0.8964 (mmt) cc_final: 0.8433 (mmm) REVERT: K 17 ARG cc_start: 0.9241 (tpp80) cc_final: 0.9022 (tpp80) REVERT: K 20 MET cc_start: 0.9088 (ttp) cc_final: 0.8831 (ttt) REVERT: K 25 LEU cc_start: 0.8802 (mt) cc_final: 0.8350 (mt) REVERT: K 44 LYS cc_start: 0.9661 (mmmt) cc_final: 0.9199 (mmtt) REVERT: K 49 ARG cc_start: 0.8961 (mmm160) cc_final: 0.8706 (mmm160) REVERT: K 54 LYS cc_start: 0.9595 (ttpt) cc_final: 0.9129 (tptp) REVERT: K 64 ARG cc_start: 0.8838 (mtm-85) cc_final: 0.8086 (mtm-85) REVERT: K 78 ARG cc_start: 0.8659 (mtt90) cc_final: 0.8435 (mtt180) REVERT: K 93 GLN cc_start: 0.9222 (mp10) cc_final: 0.9021 (mp10) REVERT: K 111 LYS cc_start: 0.9740 (ttpp) cc_final: 0.9526 (ttpp) REVERT: K 114 LYS cc_start: 0.9525 (mtpp) cc_final: 0.9202 (ttpp) REVERT: L 38 GLN cc_start: 0.9437 (tp-100) cc_final: 0.9050 (tp-100) REVERT: L 96 LYS cc_start: 0.9069 (OUTLIER) cc_final: 0.8380 (mmtt) REVERT: M 45 GLN cc_start: 0.9445 (mt0) cc_final: 0.9231 (mp10) REVERT: M 68 PHE cc_start: 0.8519 (t80) cc_final: 0.8281 (t80) REVERT: M 82 MET cc_start: 0.7690 (ttm) cc_final: 0.7044 (ttm) REVERT: M 108 VAL cc_start: 0.9095 (t) cc_final: 0.8742 (p) REVERT: M 110 GLU cc_start: 0.8768 (tm-30) cc_final: 0.8381 (tm-30) REVERT: M 111 GLU cc_start: 0.9350 (pm20) cc_final: 0.8778 (pm20) REVERT: M 115 GLU cc_start: 0.9110 (mm-30) cc_final: 0.8747 (mm-30) REVERT: M 127 LYS cc_start: 0.9239 (ttmm) cc_final: 0.9032 (tppt) REVERT: N 24 MET cc_start: 0.9164 (mtp) cc_final: 0.8653 (tpp) REVERT: N 34 ILE cc_start: 0.9418 (pt) cc_final: 0.9082 (mt) REVERT: N 82 GLU cc_start: 0.8848 (mp0) cc_final: 0.8473 (mp0) REVERT: O 26 LEU cc_start: 0.9603 (OUTLIER) cc_final: 0.9276 (mm) REVERT: O 46 GLU cc_start: 0.8444 (pm20) cc_final: 0.8001 (pm20) REVERT: O 62 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8348 (mm) REVERT: O 92 PHE cc_start: 0.8778 (t80) cc_final: 0.8197 (t80) REVERT: O 93 ASP cc_start: 0.8983 (t0) cc_final: 0.8698 (t0) REVERT: O 98 GLN cc_start: 0.8740 (mm-40) cc_final: 0.8508 (mm110) REVERT: O 116 GLN cc_start: 0.9488 (tm-30) cc_final: 0.9018 (tm-30) REVERT: P 5 LYS cc_start: 0.9545 (mtmm) cc_final: 0.9328 (mmtp) REVERT: P 6 GLN cc_start: 0.9152 (tm-30) cc_final: 0.8696 (tm-30) REVERT: P 55 HIS cc_start: 0.9600 (m-70) cc_final: 0.8670 (m170) REVERT: P 74 GLN cc_start: 0.8986 (mp10) cc_final: 0.8505 (mp10) REVERT: P 96 LEU cc_start: 0.9556 (mm) cc_final: 0.9320 (mm) REVERT: Q 30 VAL cc_start: 0.9071 (t) cc_final: 0.8664 (p) REVERT: Q 46 TYR cc_start: 0.9017 (t80) cc_final: 0.8796 (t80) REVERT: Q 60 TRP cc_start: 0.9537 (m-10) cc_final: 0.9127 (m-10) REVERT: R 2 TYR cc_start: 0.8736 (p90) cc_final: 0.8324 (p90) REVERT: R 16 GLU cc_start: 0.8150 (tp30) cc_final: 0.7406 (tp30) REVERT: R 21 ARG cc_start: 0.9117 (ttm170) cc_final: 0.8631 (ttm170) REVERT: R 40 MET cc_start: 0.8351 (tpp) cc_final: 0.8102 (tpp) REVERT: R 45 GLU cc_start: 0.8762 (tm-30) cc_final: 0.8475 (tm-30) REVERT: R 78 ARG cc_start: 0.8562 (mmt90) cc_final: 0.8348 (mmt90) REVERT: S 6 LYS cc_start: 0.8972 (ptpt) cc_final: 0.8602 (mtmm) REVERT: S 11 ARG cc_start: 0.8839 (mmm-85) cc_final: 0.8594 (ttp-170) REVERT: S 18 ARG cc_start: 0.9320 (ttm170) cc_final: 0.8971 (ttm170) REVERT: S 28 LYS cc_start: 0.9313 (mmmm) cc_final: 0.9081 (mmmm) REVERT: S 41 LYS cc_start: 0.8353 (mmmt) cc_final: 0.7919 (mmtm) REVERT: S 42 LYS cc_start: 0.8774 (pttt) cc_final: 0.8429 (pttt) REVERT: S 48 LYS cc_start: 0.9257 (OUTLIER) cc_final: 0.8857 (tppt) REVERT: S 52 GLU cc_start: 0.8532 (tm-30) cc_final: 0.8137 (tm-30) REVERT: S 53 SER cc_start: 0.8906 (t) cc_final: 0.8503 (p) REVERT: S 65 ASP cc_start: 0.8500 (t70) cc_final: 0.8261 (t70) REVERT: S 77 ASP cc_start: 0.8876 (p0) cc_final: 0.8642 (p0) REVERT: S 78 GLU cc_start: 0.8385 (pm20) cc_final: 0.8177 (pm20) REVERT: S 90 LYS cc_start: 0.9642 (mmtp) cc_final: 0.9307 (mmtt) REVERT: T 7 LEU cc_start: 0.9287 (mp) cc_final: 0.8954 (tp) REVERT: T 25 GLU cc_start: 0.9196 (pp20) cc_final: 0.8939 (pp20) REVERT: T 68 LYS cc_start: 0.9182 (mmtm) cc_final: 0.8836 (mmtm) REVERT: U 40 LEU cc_start: 0.8899 (mm) cc_final: 0.8668 (mm) REVERT: U 59 GLU cc_start: 0.8979 (OUTLIER) cc_final: 0.8706 (tp30) REVERT: U 60 LYS cc_start: 0.9092 (mmmt) cc_final: 0.8687 (ttmt) REVERT: U 76 THR cc_start: 0.8704 (p) cc_final: 0.8497 (p) REVERT: U 86 PHE cc_start: 0.8821 (OUTLIER) cc_final: 0.7746 (m-80) REVERT: U 87 GLU cc_start: 0.8994 (OUTLIER) cc_final: 0.8576 (mp0) REVERT: U 93 ARG cc_start: 0.9044 (OUTLIER) cc_final: 0.8666 (mtt180) REVERT: V 31 TYR cc_start: 0.8804 (p90) cc_final: 0.7749 (p90) REVERT: V 50 MET cc_start: 0.9443 (ptp) cc_final: 0.8976 (ttm) REVERT: W 16 ARG cc_start: 0.9289 (mmt-90) cc_final: 0.8549 (mtt90) REVERT: W 64 LYS cc_start: 0.9027 (tptm) cc_final: 0.8628 (tppt) REVERT: W 66 GLU cc_start: 0.7872 (mp0) cc_final: 0.7671 (mp0) REVERT: W 68 LYS cc_start: 0.9304 (pttt) cc_final: 0.8863 (pttm) REVERT: W 75 PHE cc_start: 0.9357 (m-10) cc_final: 0.8801 (m-10) REVERT: X 9 LYS cc_start: 0.8772 (mtpp) cc_final: 0.8531 (mtpt) REVERT: X 15 ASN cc_start: 0.9119 (m-40) cc_final: 0.8406 (m-40) REVERT: X 16 ASN cc_start: 0.9322 (m-40) cc_final: 0.8950 (m-40) REVERT: X 24 THR cc_start: 0.9681 (m) cc_final: 0.9143 (p) REVERT: X 25 LYS cc_start: 0.9400 (mmtt) cc_final: 0.8907 (mtpp) REVERT: X 55 MET cc_start: 0.9005 (tpp) cc_final: 0.8694 (tpp) REVERT: Y 9 LYS cc_start: 0.9396 (ttpt) cc_final: 0.9143 (tmmt) REVERT: Y 13 GLU cc_start: 0.9211 (mm-30) cc_final: 0.8769 (mm-30) REVERT: Y 59 GLU cc_start: 0.9395 (tp30) cc_final: 0.9184 (tm-30) REVERT: 0 11 LYS cc_start: 0.9595 (mmmm) cc_final: 0.9287 (mmmm) REVERT: 0 14 MET cc_start: 0.8959 (ptp) cc_final: 0.8711 (mpp) REVERT: 0 51 ARG cc_start: 0.9286 (tmm-80) cc_final: 0.9000 (tmm-80) REVERT: 1 24 LYS cc_start: 0.9111 (tmmt) cc_final: 0.8523 (pptt) REVERT: 1 26 LYS cc_start: 0.9091 (mmmt) cc_final: 0.8745 (mmmt) REVERT: 1 29 LYS cc_start: 0.9218 (mmtp) cc_final: 0.8765 (mmtp) REVERT: 1 37 LYS cc_start: 0.9157 (mtmt) cc_final: 0.8901 (mtmt) REVERT: 1 39 ASP cc_start: 0.9517 (t0) cc_final: 0.9204 (t0) REVERT: 1 46 VAL cc_start: 0.9423 (t) cc_final: 0.9136 (p) REVERT: 2 1 MET cc_start: 0.7681 (ptm) cc_final: 0.7122 (ptt) REVERT: 2 12 ARG cc_start: 0.9078 (ttm-80) cc_final: 0.8113 (ttt90) REVERT: 2 13 ASN cc_start: 0.9088 (m-40) cc_final: 0.8538 (t0) REVERT: 2 28 ARG cc_start: 0.9527 (mpp80) cc_final: 0.9280 (mpp80) REVERT: 2 33 ARG cc_start: 0.9387 (mtm-85) cc_final: 0.9123 (mtm-85) REVERT: 2 37 LYS cc_start: 0.9342 (tttm) cc_final: 0.9000 (tttp) REVERT: 2 44 VAL cc_start: 0.9302 (m) cc_final: 0.9022 (p) REVERT: 4 4 ARG cc_start: 0.8897 (ptp-110) cc_final: 0.8435 (ptp-110) REVERT: 4 16 ILE cc_start: 0.9679 (mm) cc_final: 0.9373 (mt) REVERT: 4 18 LYS cc_start: 0.9186 (tttt) cc_final: 0.8925 (tptm) REVERT: 4 24 ARG cc_start: 0.9285 (mmm-85) cc_final: 0.8844 (mmm-85) REVERT: b 8 MET cc_start: 0.8111 (ppp) cc_final: 0.7884 (ppp) REVERT: b 93 HIS cc_start: 0.8668 (m-70) cc_final: 0.8370 (m-70) REVERT: b 107 ARG cc_start: 0.9658 (ptm-80) cc_final: 0.9273 (ttp-110) REVERT: b 117 GLU cc_start: 0.9271 (pp20) cc_final: 0.9032 (pp20) REVERT: b 177 ASN cc_start: 0.8501 (m-40) cc_final: 0.8218 (m-40) REVERT: b 180 ILE cc_start: 0.9422 (OUTLIER) cc_final: 0.8912 (tt) REVERT: b 202 ASN cc_start: 0.8009 (OUTLIER) cc_final: 0.7535 (t0) REVERT: b 206 ILE cc_start: 0.9401 (pt) cc_final: 0.9077 (mm) REVERT: b 221 ARG cc_start: 0.9365 (ttm110) cc_final: 0.9077 (mtt-85) REVERT: c 5 HIS cc_start: 0.8623 (t-90) cc_final: 0.8278 (t-90) REVERT: c 24 ASN cc_start: 0.8912 (t0) cc_final: 0.8491 (t0) REVERT: c 107 LYS cc_start: 0.9725 (mttt) cc_final: 0.9403 (mmmt) REVERT: c 122 GLN cc_start: 0.9402 (mt0) cc_final: 0.9051 (mt0) REVERT: c 129 PHE cc_start: 0.9226 (p90) cc_final: 0.8781 (p90) REVERT: c 167 TYR cc_start: 0.7435 (m-10) cc_final: 0.6828 (m-80) REVERT: c 182 ASP cc_start: 0.8224 (t0) cc_final: 0.7741 (t0) REVERT: d 53 GLN cc_start: 0.9593 (mt0) cc_final: 0.8885 (tt0) REVERT: d 77 GLU cc_start: 0.9234 (tp30) cc_final: 0.8470 (tp30) REVERT: d 130 ASN cc_start: 0.8033 (m-40) cc_final: 0.7594 (m-40) REVERT: d 140 ASP cc_start: 0.6849 (m-30) cc_final: 0.6377 (m-30) REVERT: d 151 GLN cc_start: 0.8364 (mp10) cc_final: 0.7671 (pt0) REVERT: d 193 ASP cc_start: 0.9040 (p0) cc_final: 0.8682 (p0) REVERT: d 195 ASN cc_start: 0.8549 (t0) cc_final: 0.8206 (t0) REVERT: e 47 PHE cc_start: 0.9098 (p90) cc_final: 0.8873 (p90) REVERT: e 49 TYR cc_start: 0.8663 (t80) cc_final: 0.8354 (t80) REVERT: e 60 GLN cc_start: 0.8920 (tp40) cc_final: 0.8419 (tp-100) REVERT: e 69 ASN cc_start: 0.9460 (m-40) cc_final: 0.9235 (m-40) REVERT: e 80 LEU cc_start: 0.8561 (mt) cc_final: 0.8186 (tp) REVERT: e 84 VAL cc_start: 0.9521 (OUTLIER) cc_final: 0.8800 (m) REVERT: e 95 MET cc_start: 0.9367 (ptm) cc_final: 0.8429 (ppp) REVERT: e 96 GLN cc_start: 0.8060 (pt0) cc_final: 0.7506 (tm-30) REVERT: e 122 VAL cc_start: 0.8308 (OUTLIER) cc_final: 0.8070 (m) REVERT: e 123 LEU cc_start: 0.8551 (mt) cc_final: 0.8142 (pp) REVERT: e 127 TYR cc_start: 0.8643 (m-10) cc_final: 0.8431 (m-10) REVERT: e 137 ARG cc_start: 0.9250 (mtp85) cc_final: 0.8601 (mtp85) REVERT: e 146 MET cc_start: 0.9194 (ttt) cc_final: 0.8962 (ttt) REVERT: f 9 MET cc_start: 0.8809 (mpp) cc_final: 0.8487 (mpp) REVERT: f 21 MET cc_start: 0.9576 (mtp) cc_final: 0.9188 (mmm) REVERT: f 23 GLU cc_start: 0.9555 (mm-30) cc_final: 0.9244 (mm-30) REVERT: f 59 TYR cc_start: 0.8389 (m-10) cc_final: 0.8164 (m-10) REVERT: f 62 MET cc_start: 0.8749 (mmm) cc_final: 0.8464 (mmm) REVERT: f 69 GLU cc_start: 0.9273 (pm20) cc_final: 0.8801 (tm-30) REVERT: f 75 GLU cc_start: 0.9390 (mm-30) cc_final: 0.8783 (mm-30) REVERT: g 30 MET cc_start: 0.8975 (tpp) cc_final: 0.8523 (tpp) REVERT: g 51 GLN cc_start: 0.9448 (tt0) cc_final: 0.9126 (tm-30) REVERT: g 61 PHE cc_start: 0.8788 (t80) cc_final: 0.8313 (t80) REVERT: g 102 TRP cc_start: 0.9481 (m-10) cc_final: 0.9183 (m-10) REVERT: g 129 ASN cc_start: 0.8358 (t0) cc_final: 0.7984 (t0) REVERT: g 136 LYS cc_start: 0.9673 (tttm) cc_final: 0.9459 (tttt) REVERT: h 8 ASP cc_start: 0.8755 (t70) cc_final: 0.8540 (t0) REVERT: h 9 MET cc_start: 0.9515 (OUTLIER) cc_final: 0.9016 (ppp) REVERT: h 14 ARG cc_start: 0.9503 (ttp-110) cc_final: 0.9093 (ptm160) REVERT: h 41 GLU cc_start: 0.9044 (pp20) cc_final: 0.8827 (pp20) REVERT: h 44 PHE cc_start: 0.9162 (m-80) cc_final: 0.8735 (m-10) REVERT: h 57 GLU cc_start: 0.9110 (mm-30) cc_final: 0.8412 (mm-30) REVERT: h 85 TYR cc_start: 0.8924 (OUTLIER) cc_final: 0.8401 (m-10) REVERT: i 19 PHE cc_start: 0.8642 (m-80) cc_final: 0.8406 (t80) REVERT: i 49 GLN cc_start: 0.9566 (tp40) cc_final: 0.8983 (mm-40) REVERT: i 95 SER cc_start: 0.9401 (m) cc_final: 0.9186 (p) REVERT: j 66 GLU cc_start: 0.8195 (OUTLIER) cc_final: 0.7721 (pm20) REVERT: j 69 THR cc_start: 0.9481 (OUTLIER) cc_final: 0.9230 (p) REVERT: j 97 ASP cc_start: 0.9418 (t70) cc_final: 0.9175 (t70) REVERT: k 17 ASP cc_start: 0.8746 (p0) cc_final: 0.8508 (p0) REVERT: k 32 THR cc_start: 0.8804 (m) cc_final: 0.8514 (p) REVERT: k 63 GLN cc_start: 0.9642 (tt0) cc_final: 0.9298 (pt0) REVERT: k 84 MET cc_start: 0.8383 (ttp) cc_final: 0.7635 (ppp) REVERT: k 86 LYS cc_start: 0.9176 (mtmt) cc_final: 0.8873 (mtmt) REVERT: l 37 TYR cc_start: 0.9356 (p90) cc_final: 0.8495 (p90) REVERT: l 42 LYS cc_start: 0.9173 (ttmm) cc_final: 0.8731 (tppt) REVERT: l 45 ASN cc_start: 0.7622 (m-40) cc_final: 0.6970 (m-40) REVERT: l 53 ARG cc_start: 0.9365 (mmm-85) cc_final: 0.8785 (ttm-80) REVERT: l 71 HIS cc_start: 0.8130 (p90) cc_final: 0.7828 (p90) REVERT: l 76 HIS cc_start: 0.8758 (m-70) cc_final: 0.8254 (m90) REVERT: l 85 ARG cc_start: 0.8551 (ttp80) cc_final: 0.8125 (ttp80) REVERT: l 97 VAL cc_start: 0.9423 (t) cc_final: 0.9050 (p) REVERT: m 74 MET cc_start: 0.9243 (mpp) cc_final: 0.8996 (mpp) REVERT: m 80 MET cc_start: 0.8510 (mmt) cc_final: 0.8131 (mmm) REVERT: m 99 GLN cc_start: 0.8862 (mp10) cc_final: 0.8623 (mp10) REVERT: n 47 LYS cc_start: 0.9651 (mttt) cc_final: 0.9205 (tppt) REVERT: n 54 ASP cc_start: 0.8184 (t0) cc_final: 0.7792 (t70) REVERT: o 72 LYS cc_start: 0.9393 (tppt) cc_final: 0.9143 (tppt) REVERT: p 12 LYS cc_start: 0.9222 (ttpt) cc_final: 0.8927 (ptmm) REVERT: p 13 LYS cc_start: 0.9393 (tppt) cc_final: 0.8940 (mmtm) REVERT: p 48 GLU cc_start: 0.8237 (tp30) cc_final: 0.7795 (tm-30) REVERT: q 15 LYS cc_start: 0.9542 (pttp) cc_final: 0.8908 (pttm) REVERT: q 30 HIS cc_start: 0.8924 (t70) cc_final: 0.8578 (t-90) REVERT: r 21 ASP cc_start: 0.8847 (t70) cc_final: 0.8607 (t70) REVERT: r 23 LYS cc_start: 0.9323 (mtmt) cc_final: 0.9105 (mtpt) REVERT: r 31 TYR cc_start: 0.9340 (m-10) cc_final: 0.9127 (m-80) REVERT: r 41 SER cc_start: 0.8873 (p) cc_final: 0.8624 (t) REVERT: r 52 ARG cc_start: 0.9010 (mtm-85) cc_final: 0.8376 (mtm-85) REVERT: r 54 LEU cc_start: 0.9804 (tp) cc_final: 0.9440 (mt) REVERT: r 56 ARG cc_start: 0.9189 (mmm-85) cc_final: 0.8823 (mmm-85) REVERT: s 35 ARG cc_start: 0.8670 (mtp-110) cc_final: 0.8069 (mtp-110) REVERT: s 39 ILE cc_start: 0.9301 (mm) cc_final: 0.8762 (mt) REVERT: s 43 MET cc_start: 0.9038 (mtp) cc_final: 0.8724 (mtp) REVERT: s 61 VAL cc_start: 0.9322 (t) cc_final: 0.8042 (t) REVERT: s 65 MET cc_start: 0.9188 (ptm) cc_final: 0.8769 (ppp) REVERT: t 14 GLU cc_start: 0.9286 (tp30) cc_final: 0.8964 (tm-30) REVERT: t 15 LYS cc_start: 0.9556 (tppp) cc_final: 0.9288 (tptp) REVERT: t 23 ARG cc_start: 0.9593 (mmm-85) cc_final: 0.9349 (mmm-85) REVERT: t 27 MET cc_start: 0.9708 (ppp) cc_final: 0.9492 (ppp) REVERT: t 58 ASP cc_start: 0.9270 (t70) cc_final: 0.8859 (t0) REVERT: t 81 GLN cc_start: 0.9418 (mm110) cc_final: 0.9100 (tm-30) REVERT: u 30 GLU cc_start: 0.8234 (pm20) cc_final: 0.7836 (pm20) REVERT: u 35 GLU cc_start: 0.8114 (tp30) cc_final: 0.7802 (tp30) REVERT: u 43 GLU cc_start: 0.9213 (OUTLIER) cc_final: 0.8619 (pp20) REVERT: v 110 ASN cc_start: 0.8570 (m-40) cc_final: 0.7949 (m-40) REVERT: v 134 MET cc_start: 0.9504 (tpp) cc_final: 0.9211 (tpp) REVERT: v 137 ARG cc_start: 0.9240 (mmm-85) cc_final: 0.8635 (mmm-85) REVERT: v 149 MET cc_start: 0.8844 (mtp) cc_final: 0.8546 (mtp) REVERT: v 172 TYR cc_start: 0.9046 (t80) cc_final: 0.8693 (t80) REVERT: v 176 LYS cc_start: 0.8865 (mtmm) cc_final: 0.8566 (mtmm) REVERT: v 263 GLN cc_start: 0.8803 (mt0) cc_final: 0.8506 (mt0) REVERT: v 311 ASN cc_start: 0.9297 (t0) cc_final: 0.8620 (t0) REVERT: v 328 ARG cc_start: 0.8468 (mtt180) cc_final: 0.8227 (mtt90) REVERT: v 333 MET cc_start: 0.8922 (mmm) cc_final: 0.8363 (mmm) REVERT: w 18 ILE cc_start: 0.7893 (OUTLIER) cc_final: 0.7631 (tp) REVERT: w 21 HIS cc_start: 0.5384 (OUTLIER) cc_final: 0.4890 (t70) REVERT: w 111 MET cc_start: 0.7792 (tpt) cc_final: 0.7339 (tpt) REVERT: w 127 MET cc_start: 0.9517 (mmm) cc_final: 0.9135 (mmm) REVERT: w 152 MET cc_start: 0.8883 (mpm) cc_final: 0.8042 (tmm) REVERT: w 178 LEU cc_start: 0.9344 (mt) cc_final: 0.8934 (tp) REVERT: w 358 GLU cc_start: 0.9115 (pm20) cc_final: 0.8563 (mp0) REVERT: w 379 PHE cc_start: 0.9523 (m-80) cc_final: 0.8908 (t80) REVERT: w 400 ARG cc_start: 0.7860 (mmt-90) cc_final: 0.7488 (mmt-90) REVERT: w 408 LYS cc_start: 0.9563 (pttm) cc_final: 0.9257 (pttp) REVERT: w 410 LYS cc_start: 0.9397 (mmmm) cc_final: 0.9094 (pttt) REVERT: w 411 GLN cc_start: 0.9372 (mp10) cc_final: 0.9034 (mp10) REVERT: w 435 ASP cc_start: 0.8969 (t0) cc_final: 0.7488 (t0) REVERT: w 487 ARG cc_start: 0.9251 (ptm-80) cc_final: 0.9016 (ptm-80) outliers start: 409 outliers final: 311 residues processed: 2249 average time/residue: 1.3451 time to fit residues: 5199.1607 Evaluate side-chains 2305 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 336 poor density : 1969 time to evaluate : 6.750 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 52 HIS Chi-restraints excluded: chain C residue 63 ILE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 90 ILE Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 131 MET Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 201 LEU Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 4 LEU Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 55 LYS Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 174 SER Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 193 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 51 GLU Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 75 SER Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 148 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 167 VAL Chi-restraints excluded: chain E residue 189 THR Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 37 MET Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 137 PHE Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 72 ASN Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 15 LEU Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 90 LEU Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain I residue 9 LYS Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 11 VAL Chi-restraints excluded: chain J residue 44 TYR Chi-restraints excluded: chain J residue 100 VAL Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 61 LEU Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 33 LEU Chi-restraints excluded: chain M residue 67 VAL Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 105 MET Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain O residue 17 LYS Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 88 LYS Chi-restraints excluded: chain O residue 115 LEU Chi-restraints excluded: chain P residue 7 LEU Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain P residue 64 SER Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 77 SER Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain P residue 105 LYS Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain Q residue 110 GLU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain R residue 72 VAL Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain R residue 101 ILE Chi-restraints excluded: chain S residue 12 SER Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 48 LYS Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 78 SER Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain T residue 88 LYS Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 26 ASN Chi-restraints excluded: chain U residue 27 VAL Chi-restraints excluded: chain U residue 59 GLU Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain U residue 93 ARG Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 30 ILE Chi-restraints excluded: chain V residue 35 GLU Chi-restraints excluded: chain V residue 57 TYR Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain W residue 19 VAL Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 63 VAL Chi-restraints excluded: chain X residue 12 VAL Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain X residue 40 GLU Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Z residue 47 ILE Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 11 VAL Chi-restraints excluded: chain 1 residue 16 THR Chi-restraints excluded: chain 1 residue 20 TYR Chi-restraints excluded: chain 2 residue 4 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 39 ARG Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 27 ASN Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 54 LEU Chi-restraints excluded: chain 3 residue 56 LEU Chi-restraints excluded: chain 4 residue 10 LEU Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 5 residue 5 LEU Chi-restraints excluded: chain 5 residue 57 ASN Chi-restraints excluded: chain 5 residue 129 LEU Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 49 PHE Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 153 MET Chi-restraints excluded: chain b residue 156 LEU Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 180 ASP Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 137 SER Chi-restraints excluded: chain d residue 168 THR Chi-restraints excluded: chain d residue 191 SER Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 79 THR Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 114 LEU Chi-restraints excluded: chain e residue 122 VAL Chi-restraints excluded: chain e residue 151 MET Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 51 ILE Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain g residue 29 LEU Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 41 ILE Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain g residue 115 MET Chi-restraints excluded: chain g residue 123 LEU Chi-restraints excluded: chain g residue 143 MET Chi-restraints excluded: chain g residue 147 ASN Chi-restraints excluded: chain h residue 9 MET Chi-restraints excluded: chain h residue 17 GLN Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 54 THR Chi-restraints excluded: chain h residue 64 TYR Chi-restraints excluded: chain h residue 75 GLN Chi-restraints excluded: chain h residue 78 SER Chi-restraints excluded: chain h residue 85 TYR Chi-restraints excluded: chain h residue 91 LEU 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 124 ILE Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 66 VAL Chi-restraints excluded: chain i residue 72 SER Chi-restraints excluded: chain i residue 78 ILE Chi-restraints excluded: chain i residue 110 VAL Chi-restraints excluded: chain j residue 10 LEU Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 66 GLU Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 33 ILE Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 80 ASN Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 5 GLN Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 9 LYS Chi-restraints excluded: chain l residue 34 THR Chi-restraints excluded: chain l residue 66 ILE Chi-restraints excluded: chain l residue 81 ILE Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 107 LYS Chi-restraints excluded: chain m residue 12 LYS Chi-restraints excluded: chain m residue 22 TYR Chi-restraints excluded: chain m residue 41 ASP Chi-restraints excluded: chain m residue 55 LEU Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain m residue 63 VAL Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 104 ASN Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 65 LEU Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 25 GLU Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 43 LEU Chi-restraints excluded: chain q residue 50 ASN 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 q residue 69 THR Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 32 ILE Chi-restraints excluded: chain r residue 33 THR Chi-restraints excluded: chain r residue 34 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain s residue 3 SER Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 2 ASN Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 4 LYS Chi-restraints excluded: chain u residue 18 PHE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 38 GLU Chi-restraints excluded: chain u residue 39 LYS Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain v residue 122 ASP Chi-restraints excluded: chain v residue 136 SER Chi-restraints excluded: chain v residue 224 ILE Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 229 SER Chi-restraints excluded: chain v residue 236 HIS Chi-restraints excluded: chain v residue 237 VAL 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 282 GLU Chi-restraints excluded: chain v residue 306 ARG 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 18 ILE Chi-restraints excluded: chain w residue 21 HIS Chi-restraints excluded: chain w residue 77 PHE Chi-restraints excluded: chain w residue 110 LEU Chi-restraints excluded: chain w residue 206 ILE Chi-restraints excluded: chain w residue 265 VAL Chi-restraints excluded: chain w residue 280 MET Chi-restraints excluded: chain w residue 311 HIS Chi-restraints excluded: chain w residue 343 SER Chi-restraints excluded: chain w residue 372 THR Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 476 CYS Chi-restraints excluded: chain w residue 482 PHE Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 520 ASP Chi-restraints excluded: chain z residue 10 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1101 random chunks: chunk 656 optimal weight: 20.0000 chunk 423 optimal weight: 0.8980 chunk 633 optimal weight: 40.0000 chunk 319 optimal weight: 10.0000 chunk 208 optimal weight: 20.0000 chunk 205 optimal weight: 10.0000 chunk 674 optimal weight: 10.0000 chunk 722 optimal weight: 30.0000 chunk 524 optimal weight: 7.9990 chunk 98 optimal weight: 20.0000 chunk 834 optimal weight: 50.0000 overall best weight: 7.7794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 58 ASN D 167 ASN ** D 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 62 GLN ** E 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 ASN ** O 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 31 GLN ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 35 GLN ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 7 ASN ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 70 GLN i 31 GLN ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 7 ASN ** p 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 26 ASN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 53 GLN ** v 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 248 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 433 ASN ** w 500 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8707 moved from start: 0.6653 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.087 164066 Z= 0.293 Angle : 0.687 14.816 244524 Z= 0.353 Chirality : 0.037 0.318 31117 Planarity : 0.006 0.109 13782 Dihedral : 23.822 179.795 79771 Min Nonbonded Distance : 2.015 Molprobity Statistics. All-atom Clashscore : 27.60 Ramachandran Plot: Outliers : 0.24 % Allowed : 10.50 % Favored : 89.26 % Rotamer: Outliers : 7.60 % Allowed : 31.78 % Favored : 60.62 % 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: -1.77 (0.10), residues: 6535 helix: -0.01 (0.11), residues: 2028 sheet: -1.26 (0.15), residues: 1115 loop : -1.89 (0.10), residues: 3392 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP n 101 HIS 0.013 0.002 HIS R 82 PHE 0.037 0.003 PHE Z 52 TYR 0.030 0.003 TYR i 5 ARG 0.012 0.001 ARG q 26 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2460 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 411 poor density : 2049 time to evaluate : 6.894 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: C 29 PHE cc_start: 0.9490 (t80) cc_final: 0.8705 (t80) REVERT: C 50 THR cc_start: 0.9606 (m) cc_final: 0.9156 (p) REVERT: C 57 HIS cc_start: 0.8412 (t-90) cc_final: 0.7848 (t-90) REVERT: C 59 GLN cc_start: 0.8986 (mt0) cc_final: 0.8230 (mt0) REVERT: C 78 GLU cc_start: 0.8842 (tm-30) cc_final: 0.8009 (pp20) REVERT: C 81 GLU cc_start: 0.9170 (mm-30) cc_final: 0.8764 (tp30) REVERT: C 83 ASP cc_start: 0.8486 (t0) cc_final: 0.8019 (t0) REVERT: C 92 LEU cc_start: 0.9218 (tp) cc_final: 0.8539 (tt) REVERT: C 97 ASP cc_start: 0.7596 (OUTLIER) cc_final: 0.7181 (p0) REVERT: C 102 TYR cc_start: 0.8252 (OUTLIER) cc_final: 0.7776 (m-10) REVERT: C 131 MET cc_start: 0.8558 (OUTLIER) cc_final: 0.8232 (mpp) REVERT: C 206 LYS cc_start: 0.8325 (ttpp) cc_final: 0.7980 (ttpp) REVERT: C 269 ARG cc_start: 0.8941 (tpp-160) cc_final: 0.8430 (mmm160) REVERT: D 36 GLN cc_start: 0.8798 (tt0) cc_final: 0.8476 (tm-30) REVERT: D 40 LEU cc_start: 0.9387 (pp) cc_final: 0.9169 (mp) REVERT: D 49 GLN cc_start: 0.8614 (OUTLIER) cc_final: 0.8114 (pp30) REVERT: D 125 TRP cc_start: 0.9492 (m100) cc_final: 0.8992 (m100) REVERT: D 126 ASN cc_start: 0.9364 (m-40) cc_final: 0.9128 (m-40) REVERT: D 149 ASN cc_start: 0.7505 (t0) cc_final: 0.7037 (t0) REVERT: D 168 GLU cc_start: 0.8688 (mt-10) cc_final: 0.8460 (mt-10) REVERT: D 175 LEU cc_start: 0.9127 (mm) cc_final: 0.8887 (mm) REVERT: E 35 TYR cc_start: 0.9114 (t80) cc_final: 0.8702 (t80) REVERT: E 136 GLN cc_start: 0.9394 (mm-40) cc_final: 0.9035 (tp40) REVERT: E 188 MET cc_start: 0.9326 (tpp) cc_final: 0.9005 (tpp) REVERT: E 189 THR cc_start: 0.9493 (OUTLIER) cc_final: 0.8968 (p) REVERT: F 34 THR cc_start: 0.8790 (m) cc_final: 0.8466 (p) REVERT: F 41 GLU cc_start: 0.9586 (mm-30) cc_final: 0.9295 (mp0) REVERT: F 153 ILE cc_start: 0.9554 (mm) cc_final: 0.9333 (tp) REVERT: F 176 PHE cc_start: 0.7601 (m-80) cc_final: 0.6370 (m-80) REVERT: G 94 ARG cc_start: 0.9307 (tpp80) cc_final: 0.8745 (tpp80) REVERT: G 100 ASN cc_start: 0.9257 (p0) cc_final: 0.8866 (p0) REVERT: G 103 ASN cc_start: 0.9618 (m-40) cc_final: 0.9123 (p0) REVERT: G 148 ARG cc_start: 0.9489 (ttt-90) cc_final: 0.9184 (tpt-90) REVERT: H 1 MET cc_start: 0.9167 (tpt) cc_final: 0.8767 (tpt) REVERT: H 6 LEU cc_start: 0.8736 (mp) cc_final: 0.8367 (pp) REVERT: H 7 ASP cc_start: 0.8482 (t0) cc_final: 0.7514 (p0) REVERT: H 25 TYR cc_start: 0.9515 (t80) cc_final: 0.9261 (t80) REVERT: H 33 GLN cc_start: 0.9437 (mt0) cc_final: 0.9140 (mt0) REVERT: H 109 GLU cc_start: 0.8262 (OUTLIER) cc_final: 0.7745 (mm-30) REVERT: H 116 ARG cc_start: 0.7673 (mtm-85) cc_final: 0.7346 (mtm-85) REVERT: H 121 VAL cc_start: 0.9335 (m) cc_final: 0.9126 (p) REVERT: J 1 MET cc_start: 0.8018 (OUTLIER) cc_final: 0.7640 (mmp) REVERT: J 53 TYR cc_start: 0.8180 (m-80) cc_final: 0.7841 (m-80) REVERT: J 57 LEU cc_start: 0.9629 (mm) cc_final: 0.9330 (mm) REVERT: J 67 ASN cc_start: 0.8693 (m-40) cc_final: 0.7869 (t0) REVERT: J 74 TYR cc_start: 0.8568 (m-80) cc_final: 0.8131 (m-80) REVERT: J 90 GLU cc_start: 0.9108 (mm-30) cc_final: 0.8729 (mm-30) REVERT: J 109 LEU cc_start: 0.9485 (tp) cc_final: 0.9254 (tt) REVERT: K 1 MET cc_start: 0.8771 (mmm) cc_final: 0.8013 (mmt) REVERT: K 3 GLN cc_start: 0.8355 (pm20) cc_final: 0.7801 (pm20) REVERT: K 7 MET cc_start: 0.8989 (mmt) cc_final: 0.8461 (mmp) REVERT: K 17 ARG cc_start: 0.9256 (tpp80) cc_final: 0.9006 (tpp80) REVERT: K 20 MET cc_start: 0.9153 (ttp) cc_final: 0.8706 (ttt) REVERT: K 25 LEU cc_start: 0.8773 (mt) cc_final: 0.8381 (mt) REVERT: K 44 LYS cc_start: 0.9654 (mmmt) cc_final: 0.9201 (mmtt) REVERT: K 49 ARG cc_start: 0.9030 (mmm160) cc_final: 0.8803 (mmm160) REVERT: K 64 ARG cc_start: 0.8913 (mtm-85) cc_final: 0.8061 (mtm-85) REVERT: K 78 ARG cc_start: 0.8645 (mtt90) cc_final: 0.8429 (mtt180) REVERT: K 98 ARG cc_start: 0.7287 (ttt180) cc_final: 0.7034 (ttt180) REVERT: K 105 ARG cc_start: 0.8455 (tpt170) cc_final: 0.8208 (tpm170) REVERT: K 114 LYS cc_start: 0.9491 (mtpp) cc_final: 0.9160 (ttpp) REVERT: L 29 LYS cc_start: 0.8844 (ptmm) cc_final: 0.8624 (ptpp) REVERT: L 38 GLN cc_start: 0.9459 (tp-100) cc_final: 0.9057 (tp-100) REVERT: M 26 VAL cc_start: 0.9628 (t) cc_final: 0.9335 (t) REVERT: M 45 GLN cc_start: 0.9498 (mt0) cc_final: 0.9284 (mp10) REVERT: M 58 LYS cc_start: 0.8944 (OUTLIER) cc_final: 0.8711 (mmtm) REVERT: M 68 PHE cc_start: 0.8534 (t80) cc_final: 0.8326 (t80) REVERT: M 82 MET cc_start: 0.7667 (ttm) cc_final: 0.7003 (ttm) REVERT: M 97 GLN cc_start: 0.9358 (mp10) cc_final: 0.9118 (mm-40) REVERT: M 103 TYR cc_start: 0.8846 (m-10) cc_final: 0.8645 (m-80) REVERT: M 110 GLU cc_start: 0.8768 (tm-30) cc_final: 0.8376 (tm-30) REVERT: M 111 GLU cc_start: 0.9345 (pm20) cc_final: 0.8762 (pm20) REVERT: M 115 GLU cc_start: 0.9121 (mm-30) cc_final: 0.8737 (mm-30) REVERT: N 24 MET cc_start: 0.9171 (mtp) cc_final: 0.8549 (tpp) REVERT: N 82 GLU cc_start: 0.8861 (mp0) cc_final: 0.8554 (mp0) REVERT: O 26 LEU cc_start: 0.9606 (OUTLIER) cc_final: 0.9278 (mm) REVERT: O 62 LEU cc_start: 0.8906 (OUTLIER) cc_final: 0.8339 (mm) REVERT: O 92 PHE cc_start: 0.8710 (t80) cc_final: 0.8123 (t80) REVERT: O 93 ASP cc_start: 0.8974 (t0) cc_final: 0.8634 (t70) REVERT: O 98 GLN cc_start: 0.8754 (mm-40) cc_final: 0.8534 (mm110) REVERT: O 116 GLN cc_start: 0.9517 (tm-30) cc_final: 0.9028 (tm-30) REVERT: P 8 GLU cc_start: 0.9369 (mt-10) cc_final: 0.9067 (mm-30) REVERT: P 55 HIS cc_start: 0.9556 (m-70) cc_final: 0.8557 (m-70) REVERT: P 74 GLN cc_start: 0.8989 (mp10) cc_final: 0.8622 (mp10) REVERT: P 96 LEU cc_start: 0.9593 (mm) cc_final: 0.9376 (mm) REVERT: Q 30 VAL cc_start: 0.9028 (t) cc_final: 0.8608 (p) REVERT: Q 46 TYR cc_start: 0.9056 (t80) cc_final: 0.8829 (t80) REVERT: Q 60 TRP cc_start: 0.9556 (m-10) cc_final: 0.8740 (m-90) REVERT: R 2 TYR cc_start: 0.8762 (p90) cc_final: 0.8327 (p90) REVERT: R 16 GLU cc_start: 0.8185 (tp30) cc_final: 0.7441 (tp30) REVERT: R 21 ARG cc_start: 0.9066 (ttm170) cc_final: 0.8538 (ttm170) REVERT: R 40 MET cc_start: 0.8517 (tpp) cc_final: 0.8299 (tpp) REVERT: R 45 GLU cc_start: 0.8779 (tm-30) cc_final: 0.8502 (tm-30) REVERT: R 73 LYS cc_start: 0.8905 (mmmt) cc_final: 0.8528 (mmmt) REVERT: S 6 LYS cc_start: 0.8948 (ptpt) cc_final: 0.8616 (mtmm) REVERT: S 11 ARG cc_start: 0.8850 (mmm-85) cc_final: 0.8621 (ttp-170) REVERT: S 28 LYS cc_start: 0.9307 (mmmm) cc_final: 0.9096 (mmmm) REVERT: S 31 GLN cc_start: 0.9476 (mt0) cc_final: 0.9211 (mt0) REVERT: S 41 LYS cc_start: 0.8356 (mmmt) cc_final: 0.7926 (mmtm) REVERT: S 42 LYS cc_start: 0.8825 (pttt) cc_final: 0.8494 (pttt) REVERT: S 48 LYS cc_start: 0.9257 (OUTLIER) cc_final: 0.8961 (ttmm) REVERT: S 52 GLU cc_start: 0.8552 (tm-30) cc_final: 0.8175 (tm-30) REVERT: S 53 SER cc_start: 0.8978 (t) cc_final: 0.8501 (p) REVERT: S 65 ASP cc_start: 0.8545 (t70) cc_final: 0.8327 (t70) REVERT: S 77 ASP cc_start: 0.8941 (p0) cc_final: 0.8719 (p0) REVERT: S 90 LYS cc_start: 0.9664 (mmtp) cc_final: 0.9277 (mmtm) REVERT: T 7 LEU cc_start: 0.9272 (mp) cc_final: 0.8923 (tp) REVERT: T 25 GLU cc_start: 0.9189 (pp20) cc_final: 0.8939 (pp20) REVERT: T 68 LYS cc_start: 0.9157 (mmtm) cc_final: 0.8807 (mmtm) REVERT: U 59 GLU cc_start: 0.8903 (OUTLIER) cc_final: 0.8633 (tp30) REVERT: U 60 LYS cc_start: 0.9099 (mmmt) cc_final: 0.8662 (ttmt) REVERT: U 76 THR cc_start: 0.8739 (p) cc_final: 0.8535 (p) REVERT: U 87 GLU cc_start: 0.9025 (OUTLIER) cc_final: 0.8630 (mp0) REVERT: U 93 ARG cc_start: 0.9058 (OUTLIER) cc_final: 0.8731 (mtt180) REVERT: V 31 TYR cc_start: 0.8977 (p90) cc_final: 0.7924 (p90) REVERT: V 41 GLU cc_start: 0.8465 (tm-30) cc_final: 0.8162 (tm-30) REVERT: V 50 MET cc_start: 0.9403 (ptp) cc_final: 0.8975 (ttm) REVERT: W 16 ARG cc_start: 0.9277 (mmt-90) cc_final: 0.8500 (mtt90) REVERT: W 37 ARG cc_start: 0.8694 (tpp80) cc_final: 0.8349 (tpp80) REVERT: W 64 LYS cc_start: 0.9048 (tptm) cc_final: 0.8645 (tppt) REVERT: W 66 GLU cc_start: 0.8056 (mp0) cc_final: 0.7586 (mp0) REVERT: W 68 LYS cc_start: 0.9247 (pttt) cc_final: 0.9008 (ptpt) REVERT: X 16 ASN cc_start: 0.9330 (m-40) cc_final: 0.8965 (m-40) REVERT: X 24 THR cc_start: 0.9681 (m) cc_final: 0.9180 (p) REVERT: X 36 ARG cc_start: 0.9249 (OUTLIER) cc_final: 0.8619 (ptm-80) REVERT: X 55 MET cc_start: 0.9000 (tpp) cc_final: 0.8682 (tpp) REVERT: X 69 GLU cc_start: 0.9635 (tp30) cc_final: 0.9435 (tp30) REVERT: Y 9 LYS cc_start: 0.9380 (ttpt) cc_final: 0.9134 (tmmt) REVERT: Y 13 GLU cc_start: 0.9208 (mm-30) cc_final: 0.8811 (mm-30) REVERT: Z 43 ILE cc_start: 0.9594 (OUTLIER) cc_final: 0.9241 (tt) REVERT: 0 11 LYS cc_start: 0.9615 (mmmm) cc_final: 0.9339 (mmmm) REVERT: 0 14 MET cc_start: 0.8964 (ptp) cc_final: 0.8743 (mpp) REVERT: 0 51 ARG cc_start: 0.9354 (tmm-80) cc_final: 0.9054 (tmm-80) REVERT: 1 37 LYS cc_start: 0.9137 (mtmt) cc_final: 0.8926 (mtmt) REVERT: 1 39 ASP cc_start: 0.9530 (t0) cc_final: 0.9247 (t0) REVERT: 1 46 VAL cc_start: 0.9381 (t) cc_final: 0.9093 (p) REVERT: 2 1 MET cc_start: 0.7852 (ptm) cc_final: 0.7395 (ptt) REVERT: 2 12 ARG cc_start: 0.9097 (ttm-80) cc_final: 0.8263 (ttt90) REVERT: 2 13 ASN cc_start: 0.9121 (m-40) cc_final: 0.8622 (t0) REVERT: 2 28 ARG cc_start: 0.9512 (mpp80) cc_final: 0.9055 (mpp80) REVERT: 2 33 ARG cc_start: 0.9403 (mtm-85) cc_final: 0.9143 (mtm-85) REVERT: 2 34 ARG cc_start: 0.9554 (mmm-85) cc_final: 0.9287 (mmm-85) REVERT: 2 37 LYS cc_start: 0.9356 (tttm) cc_final: 0.9041 (tttp) REVERT: 2 44 VAL cc_start: 0.9310 (m) cc_final: 0.9035 (p) REVERT: 3 15 LYS cc_start: 0.9183 (tppp) cc_final: 0.8966 (mtpp) REVERT: 4 16 ILE cc_start: 0.9697 (mm) cc_final: 0.9377 (mt) REVERT: 4 18 LYS cc_start: 0.9192 (tttt) cc_final: 0.8781 (tptm) REVERT: 4 24 ARG cc_start: 0.9300 (mmm-85) cc_final: 0.9013 (mmm-85) REVERT: 4 37 GLN cc_start: 0.8730 (pp30) cc_final: 0.7744 (pp30) REVERT: b 93 HIS cc_start: 0.8614 (m-70) cc_final: 0.8352 (m-70) REVERT: b 95 TRP cc_start: 0.8703 (t60) cc_final: 0.7093 (t60) REVERT: b 107 ARG cc_start: 0.9670 (ptm-80) cc_final: 0.9283 (ttp-110) REVERT: c 5 HIS cc_start: 0.8783 (t-90) cc_final: 0.8112 (t-90) REVERT: c 24 ASN cc_start: 0.8916 (t0) cc_final: 0.8487 (t0) REVERT: c 107 LYS cc_start: 0.9766 (mttt) cc_final: 0.9450 (mmmt) REVERT: c 111 ASP cc_start: 0.8873 (t0) cc_final: 0.8554 (p0) REVERT: c 122 GLN cc_start: 0.9364 (mt0) cc_final: 0.9011 (mt0) REVERT: d 53 GLN cc_start: 0.9631 (mt0) cc_final: 0.8949 (tt0) REVERT: d 77 GLU cc_start: 0.9256 (tp30) cc_final: 0.8501 (tp30) REVERT: d 130 ASN cc_start: 0.7924 (m-40) cc_final: 0.7483 (m-40) REVERT: d 151 GLN cc_start: 0.8331 (mp10) cc_final: 0.7779 (pt0) REVERT: d 193 ASP cc_start: 0.9060 (p0) cc_final: 0.8732 (p0) REVERT: d 195 ASN cc_start: 0.8515 (t0) cc_final: 0.8241 (t0) REVERT: e 60 GLN cc_start: 0.8893 (tp40) cc_final: 0.8396 (tp-100) REVERT: e 69 ASN cc_start: 0.9498 (m-40) cc_final: 0.9256 (m-40) REVERT: e 80 LEU cc_start: 0.8702 (mt) cc_final: 0.8443 (tp) REVERT: e 84 VAL cc_start: 0.9545 (OUTLIER) cc_final: 0.8791 (m) REVERT: e 95 MET cc_start: 0.9327 (ptm) cc_final: 0.8344 (ppp) REVERT: e 96 GLN cc_start: 0.8066 (pt0) cc_final: 0.7757 (pt0) REVERT: e 111 ARG cc_start: 0.8285 (ptm160) cc_final: 0.7204 (ptp-110) REVERT: e 137 ARG cc_start: 0.9241 (mtp85) cc_final: 0.8624 (mtp85) REVERT: f 21 MET cc_start: 0.9558 (mtp) cc_final: 0.9325 (mmm) REVERT: f 23 GLU cc_start: 0.9571 (mm-30) cc_final: 0.9259 (mm-30) REVERT: f 62 MET cc_start: 0.8721 (mmm) cc_final: 0.8447 (mmm) REVERT: f 75 GLU cc_start: 0.9390 (mm-30) cc_final: 0.8789 (mm-30) REVERT: f 80 PHE cc_start: 0.9058 (m-80) cc_final: 0.8796 (m-80) REVERT: f 88 MET cc_start: 0.7749 (tmm) cc_final: 0.7423 (tmm) REVERT: f 90 MET cc_start: 0.8096 (mmm) cc_final: 0.7608 (mmm) REVERT: f 92 THR cc_start: 0.8334 (OUTLIER) cc_final: 0.8014 (p) REVERT: g 20 GLU cc_start: 0.8873 (OUTLIER) cc_final: 0.8601 (mm-30) REVERT: g 30 MET cc_start: 0.8974 (tpp) cc_final: 0.8556 (tpp) REVERT: g 51 GLN cc_start: 0.9440 (tt0) cc_final: 0.9118 (tm-30) REVERT: g 61 PHE cc_start: 0.8830 (t80) cc_final: 0.8245 (t80) REVERT: g 108 ARG cc_start: 0.9026 (mmt90) cc_final: 0.8555 (mmp80) REVERT: h 8 ASP cc_start: 0.8752 (t70) cc_final: 0.8511 (t0) REVERT: h 9 MET cc_start: 0.9516 (OUTLIER) cc_final: 0.9066 (ppp) REVERT: h 14 ARG cc_start: 0.9513 (ttp-110) cc_final: 0.8993 (ptm160) REVERT: h 41 GLU cc_start: 0.9066 (pp20) cc_final: 0.8841 (pp20) REVERT: h 44 PHE cc_start: 0.9044 (m-80) cc_final: 0.8616 (m-10) REVERT: h 85 TYR cc_start: 0.8874 (OUTLIER) cc_final: 0.8356 (m-10) REVERT: i 5 TYR cc_start: 0.9147 (m-80) cc_final: 0.8713 (m-80) REVERT: i 49 GLN cc_start: 0.9591 (tp40) cc_final: 0.8982 (mm-40) REVERT: i 74 GLN cc_start: 0.9036 (mt0) cc_final: 0.8593 (mt0) REVERT: i 118 ARG cc_start: 0.8150 (mtm-85) cc_final: 0.7887 (mtm-85) REVERT: j 46 LYS cc_start: 0.8600 (mmtt) cc_final: 0.8017 (mmtt) REVERT: j 66 GLU cc_start: 0.8161 (OUTLIER) cc_final: 0.7673 (pm20) REVERT: j 69 THR cc_start: 0.9504 (OUTLIER) cc_final: 0.9253 (p) REVERT: j 97 ASP cc_start: 0.9437 (t70) cc_final: 0.9197 (t70) REVERT: k 32 THR cc_start: 0.8816 (m) cc_final: 0.8540 (p) REVERT: k 63 GLN cc_start: 0.9648 (tt0) cc_final: 0.9267 (pt0) REVERT: k 84 MET cc_start: 0.8466 (ttp) cc_final: 0.7729 (ppp) REVERT: k 86 LYS cc_start: 0.9241 (mtmt) cc_final: 0.8845 (mtmt) REVERT: l 37 TYR cc_start: 0.9404 (p90) cc_final: 0.8593 (p90) REVERT: l 43 LYS cc_start: 0.9225 (tppt) cc_final: 0.8678 (tppt) REVERT: l 45 ASN cc_start: 0.7855 (m-40) cc_final: 0.7111 (m-40) REVERT: l 71 HIS cc_start: 0.8189 (p90) cc_final: 0.7894 (p90) REVERT: l 76 HIS cc_start: 0.8793 (m-70) cc_final: 0.8293 (m90) REVERT: l 85 ARG cc_start: 0.8415 (ttp80) cc_final: 0.8043 (ttp80) REVERT: l 97 VAL cc_start: 0.9451 (t) cc_final: 0.9087 (p) REVERT: m 30 LYS cc_start: 0.9669 (mmmm) cc_final: 0.9411 (mmmm) REVERT: n 47 LYS cc_start: 0.9673 (mttt) cc_final: 0.9397 (mtmm) REVERT: n 54 ASP cc_start: 0.8147 (t0) cc_final: 0.7811 (t70) REVERT: o 34 GLN cc_start: 0.9530 (tt0) cc_final: 0.9124 (tm-30) REVERT: o 58 MET cc_start: 0.9138 (ptp) cc_final: 0.8933 (ptm) REVERT: o 72 LYS cc_start: 0.9379 (tppt) cc_final: 0.9118 (tppt) REVERT: o 78 THR cc_start: 0.9540 (p) cc_final: 0.9189 (p) REVERT: o 82 GLU cc_start: 0.9382 (tp30) cc_final: 0.9027 (pp20) REVERT: p 12 LYS cc_start: 0.9182 (ttpt) cc_final: 0.8894 (ptmm) REVERT: p 13 LYS cc_start: 0.9393 (tppt) cc_final: 0.8909 (mmtm) REVERT: p 48 GLU cc_start: 0.8169 (tp30) cc_final: 0.7808 (tm-30) REVERT: q 10 ARG cc_start: 0.8650 (mmm-85) cc_final: 0.8350 (mmm160) REVERT: q 15 LYS cc_start: 0.9443 (pttp) cc_final: 0.9215 (pttm) REVERT: q 30 HIS cc_start: 0.8992 (t70) cc_final: 0.8614 (t-90) REVERT: q 68 LYS cc_start: 0.8658 (mttp) cc_final: 0.8329 (mttp) REVERT: r 21 ASP cc_start: 0.8887 (t70) cc_final: 0.8622 (t70) REVERT: r 41 SER cc_start: 0.8931 (p) cc_final: 0.8722 (t) REVERT: r 52 ARG cc_start: 0.8963 (mtm-85) cc_final: 0.8308 (mtm-85) REVERT: r 56 ARG cc_start: 0.9231 (mmm-85) cc_final: 0.8875 (mmm-85) REVERT: r 65 SER cc_start: 0.9437 (m) cc_final: 0.9164 (t) REVERT: s 35 ARG cc_start: 0.8670 (mtp-110) cc_final: 0.8058 (mtp-110) REVERT: s 39 ILE cc_start: 0.9318 (mm) cc_final: 0.8794 (mt) REVERT: s 43 MET cc_start: 0.9024 (mtp) cc_final: 0.8681 (mtp) REVERT: s 61 VAL cc_start: 0.9313 (t) cc_final: 0.8050 (t) REVERT: s 65 MET cc_start: 0.9191 (ptm) cc_final: 0.8789 (ppp) REVERT: t 14 GLU cc_start: 0.9297 (tp30) cc_final: 0.8986 (tm-30) REVERT: t 15 LYS cc_start: 0.9554 (tppp) cc_final: 0.9287 (tptp) REVERT: t 23 ARG cc_start: 0.9596 (mmm-85) cc_final: 0.9365 (mmm-85) REVERT: t 27 MET cc_start: 0.9695 (ppp) cc_final: 0.9386 (ppp) REVERT: t 58 ASP cc_start: 0.9284 (t70) cc_final: 0.8846 (t0) REVERT: t 81 GLN cc_start: 0.9419 (mm110) cc_final: 0.9103 (tm-30) REVERT: u 30 GLU cc_start: 0.8275 (pm20) cc_final: 0.7882 (pm20) REVERT: u 35 GLU cc_start: 0.8216 (tp30) cc_final: 0.7901 (tp30) REVERT: u 43 GLU cc_start: 0.9225 (OUTLIER) cc_final: 0.8635 (pp20) REVERT: v 110 ASN cc_start: 0.8523 (m-40) cc_final: 0.7897 (m-40) REVERT: v 149 MET cc_start: 0.8883 (mtp) cc_final: 0.8572 (mtp) REVERT: v 172 TYR cc_start: 0.9018 (t80) cc_final: 0.8638 (t80) REVERT: v 176 LYS cc_start: 0.8742 (mtmm) cc_final: 0.8374 (mtmm) REVERT: v 255 VAL cc_start: 0.9421 (t) cc_final: 0.9170 (p) REVERT: v 263 GLN cc_start: 0.8738 (mt0) cc_final: 0.8383 (mt0) REVERT: v 294 ARG cc_start: 0.9661 (tpp80) cc_final: 0.9445 (mtp85) REVERT: v 311 ASN cc_start: 0.9339 (t0) cc_final: 0.8695 (t0) REVERT: v 333 MET cc_start: 0.8995 (mmm) cc_final: 0.8455 (mmm) REVERT: w 18 ILE cc_start: 0.7971 (OUTLIER) cc_final: 0.7697 (tp) REVERT: w 21 HIS cc_start: 0.5199 (OUTLIER) cc_final: 0.4694 (t70) REVERT: w 77 PHE cc_start: 0.8305 (OUTLIER) cc_final: 0.7996 (t80) REVERT: w 111 MET cc_start: 0.7807 (tpt) cc_final: 0.7386 (tpt) REVERT: w 127 MET cc_start: 0.9511 (mmm) cc_final: 0.9122 (mmm) REVERT: w 152 MET cc_start: 0.8876 (mpm) cc_final: 0.8106 (tmm) REVERT: w 303 ILE cc_start: 0.8100 (mm) cc_final: 0.7683 (tp) REVERT: w 358 GLU cc_start: 0.9120 (pm20) cc_final: 0.8582 (mp0) REVERT: w 400 ARG cc_start: 0.8374 (mmt-90) cc_final: 0.7724 (mmt-90) REVERT: w 408 LYS cc_start: 0.9568 (pttm) cc_final: 0.9284 (pttp) REVERT: w 411 GLN cc_start: 0.9404 (mp10) cc_final: 0.9037 (mp10) REVERT: w 435 ASP cc_start: 0.8901 (OUTLIER) cc_final: 0.7217 (t0) REVERT: w 518 TYR cc_start: 0.8855 (OUTLIER) cc_final: 0.8390 (p90) REVERT: z 17 ARG cc_start: 0.8943 (mtp85) cc_final: 0.7922 (mmp80) outliers start: 411 outliers final: 310 residues processed: 2217 average time/residue: 1.4747 time to fit residues: 5661.6808 Evaluate side-chains 2327 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 1988 time to evaluate : 6.755 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 52 HIS Chi-restraints excluded: chain C residue 63 ILE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 90 ILE Chi-restraints excluded: chain C residue 97 ASP Chi-restraints excluded: chain C residue 102 TYR Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 131 MET Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 201 LEU Chi-restraints excluded: chain C residue 241 LYS Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 2 ILE Chi-restraints excluded: chain D residue 14 ILE Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 55 LYS Chi-restraints excluded: chain D residue 96 ILE 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 180 VAL Chi-restraints excluded: chain D residue 181 ASP Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 193 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain E residue 51 GLU Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 75 SER Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 108 ILE Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 148 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 167 VAL Chi-restraints excluded: chain E residue 189 THR Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 137 PHE Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 42 VAL Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 15 LEU Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 90 LEU Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain H residue 109 GLU Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 11 VAL Chi-restraints excluded: chain J residue 44 TYR Chi-restraints excluded: chain J residue 100 VAL Chi-restraints excluded: chain J residue 101 ILE Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 80 ASP Chi-restraints excluded: chain K residue 84 CYS Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 61 LEU 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 117 THR Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 128 THR Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 33 LEU Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain M residue 58 LYS Chi-restraints excluded: chain M residue 67 VAL Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 74 GLU Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain O residue 88 LYS Chi-restraints excluded: chain O residue 115 LEU Chi-restraints excluded: chain P residue 7 LEU Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain P residue 64 SER Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 77 SER Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 55 GLN Chi-restraints excluded: chain Q residue 97 ILE Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain Q residue 110 GLU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 55 ASP Chi-restraints excluded: chain R residue 72 VAL Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain R residue 101 ILE Chi-restraints excluded: chain S residue 12 SER Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 48 LYS Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 78 SER Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain T residue 88 LYS Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 11 ILE Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 26 ASN Chi-restraints excluded: chain U residue 59 GLU Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain U residue 93 ARG Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 35 GLU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 65 VAL Chi-restraints excluded: chain W residue 19 VAL Chi-restraints excluded: chain W residue 63 VAL Chi-restraints excluded: chain X residue 12 VAL Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 40 GLU Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Z residue 43 ILE Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 20 TYR Chi-restraints excluded: chain 2 residue 4 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 27 ASN Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 3 residue 54 LEU Chi-restraints excluded: chain 3 residue 56 LEU Chi-restraints excluded: chain 4 residue 20 ASP Chi-restraints excluded: chain 5 residue 57 ASN Chi-restraints excluded: chain 5 residue 129 LEU Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 42 LEU Chi-restraints excluded: chain b residue 61 SER Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 132 GLU Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 191 SER Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 104 ILE Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 151 MET Chi-restraints excluded: chain f residue 7 VAL Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 51 ILE Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 92 THR Chi-restraints excluded: chain f residue 94 HIS Chi-restraints excluded: chain g residue 20 GLU Chi-restraints excluded: chain g residue 29 LEU Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 41 ILE Chi-restraints excluded: chain g residue 59 GLU Chi-restraints excluded: chain g residue 91 ARG Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain g residue 115 MET Chi-restraints excluded: chain g residue 123 LEU Chi-restraints excluded: chain g residue 143 MET Chi-restraints excluded: chain g residue 147 ASN Chi-restraints excluded: chain h residue 9 MET Chi-restraints excluded: chain h residue 17 GLN Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 54 THR Chi-restraints excluded: chain h residue 78 SER Chi-restraints excluded: chain h residue 85 TYR Chi-restraints excluded: chain h residue 91 LEU 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 124 ILE Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain i residue 26 LYS Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 66 VAL Chi-restraints excluded: chain i residue 72 SER Chi-restraints excluded: chain j residue 10 LEU Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 54 SER 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 k residue 16 SER Chi-restraints excluded: chain k residue 27 ASN Chi-restraints excluded: chain k residue 33 ILE Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 80 ASN Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 9 LYS Chi-restraints excluded: chain l residue 66 ILE Chi-restraints excluded: chain l residue 81 ILE Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 107 LYS Chi-restraints excluded: chain m residue 12 LYS Chi-restraints excluded: chain m residue 22 TYR Chi-restraints excluded: chain m residue 55 LEU Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain n residue 17 ASP Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 30 LEU Chi-restraints excluded: chain o residue 38 LEU Chi-restraints excluded: chain o residue 65 LEU Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 26 ASN Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 25 GLU Chi-restraints excluded: chain q residue 43 LEU Chi-restraints excluded: chain q residue 50 ASN Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 69 THR Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 32 ILE Chi-restraints excluded: chain r residue 34 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain r residue 70 THR Chi-restraints excluded: chain s residue 3 SER Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 2 ASN Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 82 ILE Chi-restraints excluded: chain u residue 4 LYS Chi-restraints excluded: chain u residue 18 PHE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 38 GLU Chi-restraints excluded: chain u residue 39 LYS Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain v residue 122 ASP Chi-restraints excluded: chain v residue 136 SER Chi-restraints excluded: chain v residue 224 ILE Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 229 SER Chi-restraints excluded: chain v residue 236 HIS Chi-restraints excluded: chain v residue 237 VAL Chi-restraints excluded: chain v residue 240 THR Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 306 ARG Chi-restraints excluded: chain v residue 318 THR Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 326 LEU Chi-restraints excluded: chain v residue 340 LEU Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 18 ILE Chi-restraints excluded: chain w residue 21 HIS Chi-restraints excluded: chain w residue 77 PHE Chi-restraints excluded: chain w residue 206 ILE Chi-restraints excluded: chain w residue 215 LEU Chi-restraints excluded: chain w residue 265 VAL Chi-restraints excluded: chain w residue 280 MET Chi-restraints excluded: chain w residue 311 HIS Chi-restraints excluded: chain w residue 343 SER Chi-restraints excluded: chain w residue 372 THR Chi-restraints excluded: chain w residue 433 ASN Chi-restraints excluded: chain w residue 435 ASP Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 453 LEU Chi-restraints excluded: chain w residue 476 CYS Chi-restraints excluded: chain w residue 482 PHE Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 518 TYR Chi-restraints excluded: chain w residue 520 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1101 random chunks: chunk 965 optimal weight: 20.0000 chunk 1016 optimal weight: 4.9990 chunk 927 optimal weight: 3.9990 chunk 988 optimal weight: 6.9990 chunk 595 optimal weight: 6.9990 chunk 430 optimal weight: 0.1980 chunk 776 optimal weight: 20.0000 chunk 303 optimal weight: 0.2980 chunk 893 optimal weight: 7.9990 chunk 935 optimal weight: 7.9990 chunk 985 optimal weight: 5.9990 overall best weight: 3.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 167 ASN ** D 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 62 GLN ** F 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 82 ASN ** M 22 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 ASN Q 55 GLN ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 73 ASN ** W 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 3 GLN ** 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 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 70 GLN ** e 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 117 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 104 ASN p 18 GLN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 53 GLN ** v 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 248 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 433 ASN ** w 500 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8665 moved from start: 0.6566 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 164066 Z= 0.176 Angle : 0.643 15.235 244524 Z= 0.326 Chirality : 0.034 0.342 31117 Planarity : 0.005 0.077 13782 Dihedral : 23.768 179.739 79771 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 21.62 Ramachandran Plot: Outliers : 0.21 % Allowed : 9.41 % Favored : 90.37 % Rotamer: Outliers : 5.77 % Allowed : 34.04 % Favored : 60.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.24 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.64 (0.10), residues: 6535 helix: 0.11 (0.12), residues: 2027 sheet: -1.22 (0.15), residues: 1092 loop : -1.80 (0.10), residues: 3416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP g 102 HIS 0.014 0.001 HIS W 42 PHE 0.039 0.002 PHE E 85 TYR 0.028 0.002 TYR b 212 ARG 0.021 0.001 ARG p 28 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2394 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 312 poor density : 2082 time to evaluate : 6.869 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 29 PHE cc_start: 0.9480 (t80) cc_final: 0.8611 (t80) REVERT: C 50 THR cc_start: 0.9550 (m) cc_final: 0.9139 (p) REVERT: C 57 HIS cc_start: 0.8448 (t-90) cc_final: 0.7912 (t-90) REVERT: C 59 GLN cc_start: 0.8907 (mt0) cc_final: 0.8163 (mt0) REVERT: C 78 GLU cc_start: 0.8736 (tm-30) cc_final: 0.8264 (pp20) REVERT: C 81 GLU cc_start: 0.9108 (mm-30) cc_final: 0.8491 (tp30) REVERT: C 83 ASP cc_start: 0.8535 (t0) cc_final: 0.8059 (t0) REVERT: C 97 ASP cc_start: 0.7566 (OUTLIER) cc_final: 0.7167 (p0) REVERT: C 102 TYR cc_start: 0.8200 (OUTLIER) cc_final: 0.7813 (m-10) REVERT: C 131 MET cc_start: 0.8345 (OUTLIER) cc_final: 0.7985 (mpp) REVERT: C 134 ILE cc_start: 0.9405 (OUTLIER) cc_final: 0.9084 (mp) REVERT: C 193 GLU cc_start: 0.8975 (tp30) cc_final: 0.8313 (tp30) REVERT: C 206 LYS cc_start: 0.8180 (ttpp) cc_final: 0.7862 (ttpp) REVERT: C 269 ARG cc_start: 0.8940 (tpp-160) cc_final: 0.8382 (mmm160) REVERT: D 36 GLN cc_start: 0.8897 (tt0) cc_final: 0.8468 (tm-30) REVERT: D 49 GLN cc_start: 0.8686 (OUTLIER) cc_final: 0.8055 (pp30) REVERT: D 79 LEU cc_start: 0.9463 (mm) cc_final: 0.9203 (mm) REVERT: D 90 PHE cc_start: 0.9154 (m-80) cc_final: 0.8746 (m-80) REVERT: D 94 GLN cc_start: 0.9295 (tt0) cc_final: 0.7881 (tm-30) REVERT: D 125 TRP cc_start: 0.9424 (m100) cc_final: 0.8889 (m100) REVERT: D 126 ASN cc_start: 0.9249 (m-40) cc_final: 0.8993 (m-40) REVERT: D 149 ASN cc_start: 0.7350 (t0) cc_final: 0.6968 (t0) REVERT: D 175 LEU cc_start: 0.9160 (mm) cc_final: 0.8946 (mm) REVERT: E 35 TYR cc_start: 0.9052 (t80) cc_final: 0.8676 (t80) REVERT: E 58 LYS cc_start: 0.9236 (mtpp) cc_final: 0.8831 (tptt) REVERT: E 74 LYS cc_start: 0.9416 (mtmt) cc_final: 0.9171 (mtmt) REVERT: E 136 GLN cc_start: 0.9371 (mm-40) cc_final: 0.9034 (tp40) REVERT: E 188 MET cc_start: 0.9379 (tpp) cc_final: 0.8984 (tpp) REVERT: E 189 THR cc_start: 0.9466 (OUTLIER) cc_final: 0.9018 (p) REVERT: F 34 THR cc_start: 0.8864 (m) cc_final: 0.8602 (p) REVERT: F 41 GLU cc_start: 0.9608 (mm-30) cc_final: 0.9287 (mp0) REVERT: F 174 PHE cc_start: 0.7403 (m-80) cc_final: 0.6946 (m-80) REVERT: F 176 PHE cc_start: 0.7402 (m-80) cc_final: 0.6287 (m-80) REVERT: G 100 ASN cc_start: 0.9295 (p0) cc_final: 0.8921 (p0) REVERT: G 103 ASN cc_start: 0.9571 (m-40) cc_final: 0.9118 (p0) REVERT: G 148 ARG cc_start: 0.9440 (ttt-90) cc_final: 0.8704 (tpt-90) REVERT: H 1 MET cc_start: 0.9089 (tpt) cc_final: 0.8661 (tpt) REVERT: H 6 LEU cc_start: 0.8677 (mp) cc_final: 0.8436 (pp) REVERT: H 7 ASP cc_start: 0.8410 (t0) cc_final: 0.7521 (p0) REVERT: H 18 GLN cc_start: 0.9268 (mm-40) cc_final: 0.8973 (mm110) REVERT: H 33 GLN cc_start: 0.9422 (mt0) cc_final: 0.9028 (mt0) REVERT: H 116 ARG cc_start: 0.7645 (mtm-85) cc_final: 0.7350 (mtm-85) REVERT: H 121 VAL cc_start: 0.9359 (m) cc_final: 0.9145 (p) REVERT: J 1 MET cc_start: 0.8046 (OUTLIER) cc_final: 0.7660 (mmp) REVERT: J 37 ARG cc_start: 0.8768 (ttp80) cc_final: 0.8344 (ttp80) REVERT: J 67 ASN cc_start: 0.8685 (m-40) cc_final: 0.7986 (t0) REVERT: J 74 TYR cc_start: 0.8518 (m-80) cc_final: 0.8158 (m-80) REVERT: J 109 LEU cc_start: 0.9489 (tp) cc_final: 0.9270 (tt) REVERT: K 1 MET cc_start: 0.8784 (mmm) cc_final: 0.7984 (mmt) REVERT: K 3 GLN cc_start: 0.8463 (pm20) cc_final: 0.7930 (pm20) REVERT: K 7 MET cc_start: 0.8949 (mmt) cc_final: 0.8391 (mmm) REVERT: K 17 ARG cc_start: 0.9271 (tpp80) cc_final: 0.9048 (tpp80) REVERT: K 18 ARG cc_start: 0.9403 (mmm-85) cc_final: 0.9190 (mmm-85) REVERT: K 19 VAL cc_start: 0.9299 (m) cc_final: 0.8280 (t) REVERT: K 25 LEU cc_start: 0.8805 (mt) cc_final: 0.8369 (mt) REVERT: K 44 LYS cc_start: 0.9664 (mmmt) cc_final: 0.9207 (mmtt) REVERT: K 49 ARG cc_start: 0.9052 (mmm160) cc_final: 0.8774 (mmm160) REVERT: K 64 ARG cc_start: 0.8922 (mtm-85) cc_final: 0.8671 (mtm-85) REVERT: K 93 GLN cc_start: 0.9233 (mp10) cc_final: 0.8989 (mp10) REVERT: K 105 ARG cc_start: 0.8275 (tpt170) cc_final: 0.8043 (tpm170) REVERT: K 114 LYS cc_start: 0.9477 (mtpp) cc_final: 0.9165 (ttpp) REVERT: L 38 GLN cc_start: 0.9322 (tp-100) cc_final: 0.8882 (tp40) REVERT: M 68 PHE cc_start: 0.8403 (t80) cc_final: 0.8181 (t80) REVERT: M 82 MET cc_start: 0.7694 (ttm) cc_final: 0.6962 (ttm) REVERT: M 97 GLN cc_start: 0.9342 (mp10) cc_final: 0.9108 (mm-40) REVERT: M 110 GLU cc_start: 0.8786 (tm-30) cc_final: 0.8492 (tm-30) REVERT: M 111 GLU cc_start: 0.9336 (pm20) cc_final: 0.8746 (pm20) REVERT: M 115 GLU cc_start: 0.9096 (mm-30) cc_final: 0.8674 (mm-30) REVERT: M 130 PHE cc_start: 0.9110 (t80) cc_final: 0.8744 (t80) REVERT: N 24 MET cc_start: 0.9099 (mtp) cc_final: 0.8507 (tpp) REVERT: N 82 GLU cc_start: 0.8809 (mp0) cc_final: 0.8567 (mp0) REVERT: O 16 ARG cc_start: 0.9636 (mmt-90) cc_final: 0.9054 (mmp80) REVERT: O 26 LEU cc_start: 0.9604 (OUTLIER) cc_final: 0.9218 (mm) REVERT: O 46 GLU cc_start: 0.8459 (pm20) cc_final: 0.8127 (pm20) REVERT: O 92 PHE cc_start: 0.8646 (t80) cc_final: 0.8121 (t80) REVERT: O 93 ASP cc_start: 0.8885 (t0) cc_final: 0.8572 (t70) REVERT: O 98 GLN cc_start: 0.8671 (mm-40) cc_final: 0.8423 (mm110) REVERT: O 116 GLN cc_start: 0.9521 (tm-30) cc_final: 0.9049 (tm-30) REVERT: P 8 GLU cc_start: 0.9333 (mt-10) cc_final: 0.8986 (mp0) REVERT: P 55 HIS cc_start: 0.9488 (m-70) cc_final: 0.8476 (m-70) REVERT: P 74 GLN cc_start: 0.8957 (mp10) cc_final: 0.8657 (mp10) REVERT: P 96 LEU cc_start: 0.9562 (mm) cc_final: 0.9321 (mm) REVERT: Q 30 VAL cc_start: 0.8999 (t) cc_final: 0.8582 (p) REVERT: Q 46 TYR cc_start: 0.8956 (t80) cc_final: 0.8730 (t80) REVERT: Q 55 GLN cc_start: 0.9173 (OUTLIER) cc_final: 0.8841 (pt0) REVERT: Q 60 TRP cc_start: 0.9469 (m-10) cc_final: 0.9085 (m-10) REVERT: Q 70 GLN cc_start: 0.9305 (tm-30) cc_final: 0.9019 (pp30) REVERT: Q 96 ASP cc_start: 0.9208 (t0) cc_final: 0.8912 (t0) REVERT: R 2 TYR cc_start: 0.8670 (p90) cc_final: 0.8204 (p90) REVERT: R 5 PHE cc_start: 0.9173 (p90) cc_final: 0.8889 (p90) REVERT: R 16 GLU cc_start: 0.8219 (tp30) cc_final: 0.7951 (tp30) REVERT: R 21 ARG cc_start: 0.9156 (ttm170) cc_final: 0.8723 (ttm170) REVERT: R 40 MET cc_start: 0.8711 (tpp) cc_final: 0.8500 (tpp) REVERT: R 45 GLU cc_start: 0.8747 (tm-30) cc_final: 0.8460 (tm-30) REVERT: R 73 LYS cc_start: 0.8807 (mmmt) cc_final: 0.8535 (mmmt) REVERT: R 95 ASP cc_start: 0.9119 (m-30) cc_final: 0.6798 (m-30) REVERT: S 6 LYS cc_start: 0.8893 (ptpt) cc_final: 0.8533 (mtmm) REVERT: S 18 ARG cc_start: 0.8941 (ttm170) cc_final: 0.8713 (ttm170) REVERT: S 28 LYS cc_start: 0.9291 (mmmm) cc_final: 0.8955 (mmmm) REVERT: S 31 GLN cc_start: 0.9437 (mt0) cc_final: 0.8989 (mt0) REVERT: S 41 LYS cc_start: 0.8296 (mmmt) cc_final: 0.7973 (mmtt) REVERT: S 42 LYS cc_start: 0.8705 (pttt) cc_final: 0.8406 (pttt) REVERT: S 48 LYS cc_start: 0.9216 (OUTLIER) cc_final: 0.8905 (ttmm) REVERT: S 52 GLU cc_start: 0.8576 (tm-30) cc_final: 0.8288 (tm-30) REVERT: S 53 SER cc_start: 0.8979 (t) cc_final: 0.8497 (p) REVERT: S 65 ASP cc_start: 0.8523 (t70) cc_final: 0.8317 (t70) REVERT: S 77 ASP cc_start: 0.9054 (p0) cc_final: 0.8805 (p0) REVERT: S 90 LYS cc_start: 0.9643 (mmtp) cc_final: 0.9167 (mmmt) REVERT: T 7 LEU cc_start: 0.9253 (mp) cc_final: 0.8867 (tp) REVERT: T 25 GLU cc_start: 0.9178 (pp20) cc_final: 0.8908 (pp20) REVERT: T 68 LYS cc_start: 0.9180 (mmtm) cc_final: 0.8811 (mmtm) REVERT: U 40 LEU cc_start: 0.8957 (mm) cc_final: 0.8743 (mm) REVERT: U 59 GLU cc_start: 0.8930 (OUTLIER) cc_final: 0.8574 (tp30) REVERT: U 60 LYS cc_start: 0.9088 (mmmt) cc_final: 0.8660 (ttmt) REVERT: U 86 PHE cc_start: 0.8744 (OUTLIER) cc_final: 0.7525 (m-80) REVERT: U 87 GLU cc_start: 0.8964 (OUTLIER) cc_final: 0.8523 (mp0) REVERT: U 93 ARG cc_start: 0.9029 (OUTLIER) cc_final: 0.8734 (mtt180) REVERT: V 31 TYR cc_start: 0.8949 (p90) cc_final: 0.8072 (p90) REVERT: V 41 GLU cc_start: 0.8441 (tm-30) cc_final: 0.8218 (tm-30) REVERT: V 44 HIS cc_start: 0.9043 (t-90) cc_final: 0.8637 (t-90) REVERT: V 50 MET cc_start: 0.9424 (ptp) cc_final: 0.8899 (ttm) REVERT: W 16 ARG cc_start: 0.9274 (mmt-90) cc_final: 0.8567 (mtt90) REVERT: W 25 GLU cc_start: 0.7363 (pt0) cc_final: 0.6902 (pt0) REVERT: W 40 LYS cc_start: 0.9249 (mttt) cc_final: 0.8676 (mmmm) REVERT: W 64 LYS cc_start: 0.9011 (tptm) cc_final: 0.8656 (tppt) REVERT: W 66 GLU cc_start: 0.8000 (mp0) cc_final: 0.7296 (mp0) REVERT: W 68 LYS cc_start: 0.9283 (pttt) cc_final: 0.8940 (ptpt) REVERT: X 16 ASN cc_start: 0.9313 (m-40) cc_final: 0.9010 (m-40) REVERT: X 24 THR cc_start: 0.9693 (m) cc_final: 0.9247 (p) REVERT: X 25 LYS cc_start: 0.9419 (mmtt) cc_final: 0.8861 (mtpp) REVERT: X 36 ARG cc_start: 0.9240 (OUTLIER) cc_final: 0.8844 (ptm-80) REVERT: X 55 MET cc_start: 0.9026 (tpp) cc_final: 0.8734 (tpp) REVERT: X 69 GLU cc_start: 0.9573 (tp30) cc_final: 0.9342 (tp30) REVERT: Y 9 LYS cc_start: 0.9373 (ttpt) cc_final: 0.9134 (tmmt) REVERT: Y 13 GLU cc_start: 0.9234 (mm-30) cc_final: 0.8781 (mm-30) REVERT: Y 55 THR cc_start: 0.8416 (OUTLIER) cc_final: 0.7972 (p) REVERT: Z 51 SER cc_start: 0.9241 (p) cc_final: 0.8768 (m) REVERT: 0 4 GLN cc_start: 0.9327 (tp-100) cc_final: 0.8896 (tp-100) REVERT: 0 6 LYS cc_start: 0.9131 (ttpt) cc_final: 0.8904 (ttpp) REVERT: 0 11 LYS cc_start: 0.9587 (mmmm) cc_final: 0.9297 (mmmm) REVERT: 0 14 MET cc_start: 0.8917 (ptp) cc_final: 0.8662 (mpp) REVERT: 0 51 ARG cc_start: 0.9352 (tmm-80) cc_final: 0.9075 (tmm-80) REVERT: 1 24 LYS cc_start: 0.9461 (tmmt) cc_final: 0.9187 (pptt) REVERT: 1 37 LYS cc_start: 0.9159 (mtmt) cc_final: 0.8886 (mtpt) REVERT: 1 39 ASP cc_start: 0.9462 (t0) cc_final: 0.9149 (t0) REVERT: 1 46 VAL cc_start: 0.9414 (t) cc_final: 0.9124 (p) REVERT: 2 1 MET cc_start: 0.7605 (ptm) cc_final: 0.6995 (ptt) REVERT: 2 12 ARG cc_start: 0.9046 (ttm-80) cc_final: 0.8087 (ttt90) REVERT: 2 13 ASN cc_start: 0.8997 (m-40) cc_final: 0.8536 (t0) REVERT: 2 25 LYS cc_start: 0.9422 (ttpp) cc_final: 0.9100 (tmtt) REVERT: 2 28 ARG cc_start: 0.9540 (mpp80) cc_final: 0.9071 (mpp80) REVERT: 2 33 ARG cc_start: 0.9388 (mtm-85) cc_final: 0.8857 (mtm-85) REVERT: 2 34 ARG cc_start: 0.9511 (mmm-85) cc_final: 0.9282 (mmm-85) REVERT: 2 37 LYS cc_start: 0.9280 (tttm) cc_final: 0.8893 (tttp) REVERT: 2 44 VAL cc_start: 0.9293 (m) cc_final: 0.9031 (p) REVERT: 4 16 ILE cc_start: 0.9677 (mm) cc_final: 0.9373 (mt) REVERT: 4 18 LYS cc_start: 0.9166 (tttt) cc_final: 0.8732 (tptm) REVERT: 4 24 ARG cc_start: 0.9294 (mmm-85) cc_final: 0.8869 (mmm-85) REVERT: 4 37 GLN cc_start: 0.8730 (pp30) cc_final: 0.7873 (pp30) REVERT: b 55 GLU cc_start: 0.9535 (tp30) cc_final: 0.9297 (mm-30) REVERT: b 93 HIS cc_start: 0.8642 (m-70) cc_final: 0.8405 (m-70) REVERT: b 95 TRP cc_start: 0.8725 (t60) cc_final: 0.6885 (t60) REVERT: b 99 MET cc_start: 0.8855 (ptp) cc_final: 0.8514 (ptp) REVERT: b 107 ARG cc_start: 0.9642 (ptm-80) cc_final: 0.9222 (ttp-110) REVERT: b 117 GLU cc_start: 0.9277 (pp20) cc_final: 0.9029 (pp20) REVERT: c 5 HIS cc_start: 0.8759 (t-90) cc_final: 0.8348 (t70) REVERT: c 24 ASN cc_start: 0.8918 (t0) cc_final: 0.8522 (t0) REVERT: c 107 LYS cc_start: 0.9737 (mttt) cc_final: 0.9414 (mmmt) REVERT: c 111 ASP cc_start: 0.8880 (t0) cc_final: 0.8502 (p0) REVERT: c 122 GLN cc_start: 0.9393 (mt0) cc_final: 0.9125 (mt0) REVERT: c 167 TYR cc_start: 0.7928 (m-80) cc_final: 0.7131 (m-80) REVERT: d 53 GLN cc_start: 0.9572 (mt0) cc_final: 0.8852 (tt0) REVERT: d 77 GLU cc_start: 0.9234 (tp30) cc_final: 0.8475 (tp30) REVERT: d 130 ASN cc_start: 0.7907 (m-40) cc_final: 0.7447 (m-40) REVERT: d 151 GLN cc_start: 0.8382 (mp10) cc_final: 0.7725 (pt0) REVERT: d 193 ASP cc_start: 0.8997 (p0) cc_final: 0.8661 (p0) REVERT: d 195 ASN cc_start: 0.8702 (t0) cc_final: 0.8362 (t0) REVERT: e 60 GLN cc_start: 0.8898 (tp40) cc_final: 0.8340 (tp-100) REVERT: e 69 ASN cc_start: 0.9472 (m-40) cc_final: 0.9207 (m-40) REVERT: e 84 VAL cc_start: 0.9479 (OUTLIER) cc_final: 0.9128 (p) REVERT: e 95 MET cc_start: 0.9262 (ptm) cc_final: 0.8359 (ppp) REVERT: e 104 ILE cc_start: 0.9500 (OUTLIER) cc_final: 0.9213 (mm) REVERT: e 111 ARG cc_start: 0.8317 (ptm160) cc_final: 0.7164 (ptp-110) REVERT: e 127 TYR cc_start: 0.8164 (m-10) cc_final: 0.7800 (m-10) REVERT: f 8 PHE cc_start: 0.9576 (p90) cc_final: 0.9309 (p90) REVERT: f 9 MET cc_start: 0.8632 (mpp) cc_final: 0.8348 (mpp) REVERT: f 21 MET cc_start: 0.9539 (mtp) cc_final: 0.9262 (mmm) REVERT: f 23 GLU cc_start: 0.9558 (mm-30) cc_final: 0.9227 (mm-30) REVERT: f 56 LYS cc_start: 0.9155 (mppt) cc_final: 0.8168 (tptp) REVERT: f 62 MET cc_start: 0.8749 (mmm) cc_final: 0.8493 (mmm) REVERT: f 69 GLU cc_start: 0.9287 (pm20) cc_final: 0.8769 (tm-30) REVERT: f 80 PHE cc_start: 0.9079 (m-80) cc_final: 0.8748 (m-80) REVERT: f 91 ARG cc_start: 0.8342 (tpp-160) cc_final: 0.8008 (tpp-160) REVERT: g 30 MET cc_start: 0.8846 (tpp) cc_final: 0.8324 (tpp) REVERT: g 51 GLN cc_start: 0.9420 (tt0) cc_final: 0.9113 (tm-30) REVERT: g 61 PHE cc_start: 0.8781 (t80) cc_final: 0.8208 (t80) REVERT: g 108 ARG cc_start: 0.9035 (mmt90) cc_final: 0.8458 (mmp80) REVERT: g 129 ASN cc_start: 0.8441 (t0) cc_final: 0.8214 (t0) REVERT: h 8 ASP cc_start: 0.8768 (t70) cc_final: 0.8529 (t0) REVERT: h 9 MET cc_start: 0.9543 (OUTLIER) cc_final: 0.9040 (ppp) REVERT: h 14 ARG cc_start: 0.9557 (ttp-110) cc_final: 0.8966 (ptm-80) REVERT: h 44 PHE cc_start: 0.8991 (m-80) cc_final: 0.8609 (m-10) REVERT: h 85 TYR cc_start: 0.8792 (OUTLIER) cc_final: 0.8431 (m-10) REVERT: i 5 TYR cc_start: 0.9120 (m-80) cc_final: 0.8635 (m-80) REVERT: i 19 PHE cc_start: 0.8689 (m-80) cc_final: 0.8462 (t80) REVERT: i 31 GLN cc_start: 0.9207 (mp-120) cc_final: 0.8920 (mp10) REVERT: i 49 GLN cc_start: 0.9553 (tp40) cc_final: 0.8898 (mm-40) REVERT: i 74 GLN cc_start: 0.9062 (mt0) cc_final: 0.8427 (mt0) REVERT: i 86 LEU cc_start: 0.9128 (tt) cc_final: 0.8889 (mt) REVERT: i 90 ASP cc_start: 0.8340 (t70) cc_final: 0.8104 (t70) REVERT: i 102 PHE cc_start: 0.8867 (m-80) cc_final: 0.8547 (m-80) REVERT: i 118 ARG cc_start: 0.8045 (mtm-85) cc_final: 0.7477 (mtm-85) REVERT: i 122 ARG cc_start: 0.8785 (tpt90) cc_final: 0.8314 (ttt-90) REVERT: j 45 ARG cc_start: 0.7516 (tpt-90) cc_final: 0.7182 (tpt-90) REVERT: j 52 LEU cc_start: 0.9344 (mm) cc_final: 0.9007 (mt) REVERT: j 69 THR cc_start: 0.9533 (OUTLIER) cc_final: 0.9219 (p) REVERT: j 97 ASP cc_start: 0.9421 (t70) cc_final: 0.8272 (t70) REVERT: j 99 GLN cc_start: 0.9590 (mt0) cc_final: 0.8812 (mp10) REVERT: k 63 GLN cc_start: 0.9626 (tt0) cc_final: 0.9271 (pt0) REVERT: k 81 LEU cc_start: 0.8843 (OUTLIER) cc_final: 0.8630 (tt) REVERT: k 84 MET cc_start: 0.8347 (ttp) cc_final: 0.7637 (ppp) REVERT: k 86 LYS cc_start: 0.9195 (mtmt) cc_final: 0.8864 (mtmt) REVERT: l 2 THR cc_start: 0.8742 (m) cc_final: 0.8535 (m) REVERT: l 5 GLN cc_start: 0.9165 (mt0) cc_final: 0.8823 (pm20) REVERT: l 35 ARG cc_start: 0.9089 (mmm160) cc_final: 0.8537 (tpt-90) REVERT: l 37 TYR cc_start: 0.9358 (p90) cc_final: 0.8357 (p90) REVERT: l 42 LYS cc_start: 0.9091 (ttmm) cc_final: 0.8666 (tppt) REVERT: l 45 ASN cc_start: 0.7388 (m-40) cc_final: 0.6742 (m-40) REVERT: l 53 ARG cc_start: 0.9407 (mmm-85) cc_final: 0.8742 (ttm-80) REVERT: l 55 ARG cc_start: 0.9348 (ttp80) cc_final: 0.8956 (ttp80) REVERT: l 71 HIS cc_start: 0.8085 (p90) cc_final: 0.7799 (p90) REVERT: l 97 VAL cc_start: 0.9456 (t) cc_final: 0.9096 (p) REVERT: m 77 LYS cc_start: 0.9629 (ptpt) cc_final: 0.9405 (mmtt) REVERT: m 80 MET cc_start: 0.8597 (mmt) cc_final: 0.8242 (mmm) REVERT: m 104 ASN cc_start: 0.7901 (OUTLIER) cc_final: 0.6599 (t0) REVERT: n 47 LYS cc_start: 0.9653 (mttt) cc_final: 0.9390 (mtmm) REVERT: n 54 ASP cc_start: 0.8170 (t0) cc_final: 0.7807 (t70) REVERT: o 34 GLN cc_start: 0.9521 (tt0) cc_final: 0.9064 (tm-30) REVERT: o 58 MET cc_start: 0.9149 (ptp) cc_final: 0.8886 (ptm) REVERT: o 72 LYS cc_start: 0.9397 (tppt) cc_final: 0.9148 (tppt) REVERT: o 82 GLU cc_start: 0.9346 (tp30) cc_final: 0.8980 (pp20) REVERT: p 12 LYS cc_start: 0.9065 (ttpt) cc_final: 0.8743 (ptmm) REVERT: p 48 GLU cc_start: 0.8018 (tp30) cc_final: 0.7700 (tm-30) REVERT: q 10 ARG cc_start: 0.8629 (mmm-85) cc_final: 0.8157 (mmm160) REVERT: q 14 ASP cc_start: 0.8413 (p0) cc_final: 0.8187 (p0) REVERT: q 26 ARG cc_start: 0.9119 (mtm110) cc_final: 0.8667 (mtm-85) REVERT: q 30 HIS cc_start: 0.8862 (t70) cc_final: 0.8578 (t-90) REVERT: q 76 ARG cc_start: 0.8804 (tmm160) cc_final: 0.8423 (tmm160) REVERT: r 21 ASP cc_start: 0.8712 (t70) cc_final: 0.8453 (t70) REVERT: r 29 LYS cc_start: 0.9610 (ttmm) cc_final: 0.9162 (tmtt) REVERT: r 41 SER cc_start: 0.8902 (p) cc_final: 0.8675 (t) REVERT: r 52 ARG cc_start: 0.8866 (mtm-85) cc_final: 0.8242 (mtm-85) REVERT: r 54 LEU cc_start: 0.9803 (tp) cc_final: 0.9333 (mt) REVERT: r 56 ARG cc_start: 0.9201 (mmm-85) cc_final: 0.8824 (mmm-85) REVERT: r 67 LEU cc_start: 0.9274 (mm) cc_final: 0.8861 (tt) REVERT: s 39 ILE cc_start: 0.9355 (mm) cc_final: 0.9090 (mp) REVERT: s 43 MET cc_start: 0.9032 (mtp) cc_final: 0.8690 (mtp) REVERT: s 61 VAL cc_start: 0.9300 (t) cc_final: 0.7912 (t) REVERT: s 65 MET cc_start: 0.9166 (ptm) cc_final: 0.8793 (ppp) REVERT: t 14 GLU cc_start: 0.9292 (tp30) cc_final: 0.8960 (tm-30) REVERT: t 15 LYS cc_start: 0.9473 (tppp) cc_final: 0.9234 (tptp) REVERT: t 23 ARG cc_start: 0.9583 (mmm-85) cc_final: 0.9378 (mmm-85) REVERT: t 27 MET cc_start: 0.9686 (ppp) cc_final: 0.9383 (ppp) REVERT: u 20 ARG cc_start: 0.5948 (tpt170) cc_final: 0.5385 (tpt-90) REVERT: u 30 GLU cc_start: 0.8212 (pm20) cc_final: 0.7832 (pm20) REVERT: u 35 GLU cc_start: 0.8079 (tp30) cc_final: 0.7748 (tp30) REVERT: u 43 GLU cc_start: 0.9177 (OUTLIER) cc_final: 0.8580 (pp20) REVERT: v 110 ASN cc_start: 0.8559 (m-40) cc_final: 0.7949 (m-40) REVERT: v 134 MET cc_start: 0.9523 (tpp) cc_final: 0.9278 (tpp) REVERT: v 149 MET cc_start: 0.8873 (mtp) cc_final: 0.8529 (mtp) REVERT: v 172 TYR cc_start: 0.8984 (t80) cc_final: 0.8616 (t80) REVERT: v 176 LYS cc_start: 0.8714 (mtmm) cc_final: 0.8293 (mtmm) REVERT: v 255 VAL cc_start: 0.9427 (t) cc_final: 0.9143 (p) REVERT: v 311 ASN cc_start: 0.9361 (t0) cc_final: 0.8714 (t0) REVERT: v 330 ASP cc_start: 0.8479 (p0) cc_final: 0.8033 (p0) REVERT: v 333 MET cc_start: 0.8635 (mmm) cc_final: 0.8279 (mmm) REVERT: v 334 GLU cc_start: 0.9123 (mp0) cc_final: 0.8618 (pm20) REVERT: v 346 GLN cc_start: 0.9231 (tm-30) cc_final: 0.8808 (pp30) REVERT: w 18 ILE cc_start: 0.7601 (OUTLIER) cc_final: 0.7367 (tp) REVERT: w 21 HIS cc_start: 0.5233 (OUTLIER) cc_final: 0.4761 (t70) REVERT: w 75 MET cc_start: 0.7540 (tmm) cc_final: 0.7086 (tmm) REVERT: w 77 PHE cc_start: 0.8314 (OUTLIER) cc_final: 0.8042 (t80) REVERT: w 111 MET cc_start: 0.7985 (tpt) cc_final: 0.7782 (tpt) REVERT: w 127 MET cc_start: 0.9506 (mmm) cc_final: 0.9138 (mmm) REVERT: w 152 MET cc_start: 0.8875 (mpm) cc_final: 0.8057 (tmm) REVERT: w 272 LEU cc_start: 0.9278 (mt) cc_final: 0.8902 (pp) REVERT: w 331 LEU cc_start: 0.9207 (OUTLIER) cc_final: 0.8524 (mm) REVERT: w 358 GLU cc_start: 0.9140 (pm20) cc_final: 0.8621 (mp0) REVERT: w 379 PHE cc_start: 0.9495 (m-80) cc_final: 0.8923 (t80) REVERT: w 400 ARG cc_start: 0.8103 (mmt-90) cc_final: 0.7569 (mmt-90) REVERT: w 408 LYS cc_start: 0.9597 (pttm) cc_final: 0.9366 (pttp) REVERT: w 411 GLN cc_start: 0.9382 (mp10) cc_final: 0.9035 (mp10) REVERT: w 429 ARG cc_start: 0.9031 (mtm-85) cc_final: 0.8759 (mtm-85) REVERT: w 435 ASP cc_start: 0.8869 (OUTLIER) cc_final: 0.7295 (t0) REVERT: w 487 ARG cc_start: 0.9229 (ptm-80) cc_final: 0.8969 (ptm-80) REVERT: w 518 TYR cc_start: 0.8846 (OUTLIER) cc_final: 0.8346 (p90) REVERT: z 17 ARG cc_start: 0.8874 (mtp85) cc_final: 0.7815 (mmp80) outliers start: 312 outliers final: 237 residues processed: 2201 average time/residue: 1.3440 time to fit residues: 5083.6725 Evaluate side-chains 2283 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 2016 time to evaluate : 6.765 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 63 ILE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 90 ILE Chi-restraints excluded: chain C residue 97 ASP Chi-restraints excluded: chain C residue 102 TYR Chi-restraints excluded: chain C residue 131 MET Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 241 LYS Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 11 MET Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 55 LYS Chi-restraints excluded: chain D residue 96 ILE Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 180 VAL Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 75 SER Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 148 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 184 ASP Chi-restraints excluded: chain E residue 189 THR Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 137 PHE Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 157 THR Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 42 VAL Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 15 LEU Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 90 LEU Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain H residue 110 VAL Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 100 VAL Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 80 ASP Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain K residue 117 SER Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 67 VAL Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 74 GLU Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 115 LEU Chi-restraints excluded: chain P residue 7 LEU Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain P residue 64 SER Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 71 ARG Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 55 GLN Chi-restraints excluded: chain Q residue 110 GLU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 72 VAL Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain R residue 101 ILE Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 48 LYS Chi-restraints excluded: chain T residue 1 MET Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain T residue 88 LYS Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 26 ASN Chi-restraints excluded: chain U residue 59 GLU Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain U residue 93 ARG Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 35 GLU Chi-restraints excluded: chain V residue 57 TYR Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 65 VAL Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain W residue 19 VAL Chi-restraints excluded: chain W residue 63 VAL Chi-restraints excluded: chain X residue 12 VAL Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 40 GLU Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 55 THR Chi-restraints excluded: chain Z residue 47 ILE Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 1 residue 11 VAL Chi-restraints excluded: chain 1 residue 20 TYR Chi-restraints excluded: chain 1 residue 52 LYS Chi-restraints excluded: chain 2 residue 4 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 34 LYS Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 3 residue 54 LEU Chi-restraints excluded: chain 3 residue 56 LEU Chi-restraints excluded: chain 4 residue 10 LEU Chi-restraints excluded: chain 5 residue 5 LEU Chi-restraints excluded: chain 5 residue 57 ASN Chi-restraints excluded: chain 5 residue 129 LEU Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 49 PHE Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 104 ILE Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 114 LEU Chi-restraints excluded: chain f residue 51 ILE Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain g residue 41 ILE Chi-restraints excluded: chain g residue 68 VAL Chi-restraints excluded: chain g residue 91 ARG Chi-restraints excluded: chain g residue 115 MET Chi-restraints excluded: chain g residue 123 LEU Chi-restraints excluded: chain g residue 147 ASN Chi-restraints excluded: chain h residue 9 MET Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 64 TYR Chi-restraints excluded: chain h residue 75 GLN Chi-restraints excluded: chain h residue 85 TYR 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 26 LYS Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 66 VAL Chi-restraints excluded: chain i residue 72 SER Chi-restraints excluded: chain i residue 78 ILE Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 27 ASN Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 80 ASN Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 66 ILE Chi-restraints excluded: chain l residue 81 ILE Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 107 LYS Chi-restraints excluded: chain m residue 12 LYS Chi-restraints excluded: chain m residue 22 TYR Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 104 ASN Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain n residue 86 GLU Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 67 ASP Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 18 GLN Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 66 THR Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 25 GLU Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 69 THR Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 34 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain t residue 82 ILE Chi-restraints excluded: chain u residue 4 LYS Chi-restraints excluded: chain u residue 18 PHE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain v residue 136 SER Chi-restraints excluded: chain v residue 224 ILE Chi-restraints excluded: chain v residue 236 HIS 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 296 ASN Chi-restraints excluded: chain v residue 306 ARG Chi-restraints excluded: chain v residue 318 THR Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 332 VAL Chi-restraints excluded: chain v residue 340 LEU Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 18 ILE Chi-restraints excluded: chain w residue 21 HIS Chi-restraints excluded: chain w residue 77 PHE Chi-restraints excluded: chain w residue 206 ILE Chi-restraints excluded: chain w residue 215 LEU Chi-restraints excluded: chain w residue 280 MET Chi-restraints excluded: chain w residue 300 VAL Chi-restraints excluded: chain w residue 311 HIS Chi-restraints excluded: chain w residue 331 LEU Chi-restraints excluded: chain w residue 372 THR Chi-restraints excluded: chain w residue 435 ASP Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 453 LEU Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 518 TYR Chi-restraints excluded: chain w residue 520 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1101 random chunks: chunk 649 optimal weight: 20.0000 chunk 1045 optimal weight: 9.9990 chunk 638 optimal weight: 20.0000 chunk 496 optimal weight: 1.9990 chunk 726 optimal weight: 20.0000 chunk 1096 optimal weight: 20.0000 chunk 1009 optimal weight: 8.9990 chunk 873 optimal weight: 3.9990 chunk 90 optimal weight: 20.0000 chunk 674 optimal weight: 20.0000 chunk 535 optimal weight: 30.0000 overall best weight: 8.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 167 ASN ** D 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 62 GLN ** E 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 ASN ** O 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 27 ASN ** Y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 103 ASN ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 70 GLN ** g 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 20 ASN ** i 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 18 GLN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 53 GLN ** v 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 248 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 433 ASN ** w 500 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8718 moved from start: 0.6992 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.097 164066 Z= 0.336 Angle : 0.727 17.551 244524 Z= 0.373 Chirality : 0.039 0.349 31117 Planarity : 0.006 0.084 13782 Dihedral : 23.830 179.546 79771 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 30.81 Ramachandran Plot: Outliers : 0.26 % Allowed : 10.96 % Favored : 88.78 % Rotamer: Outliers : 6.14 % Allowed : 34.22 % Favored : 59.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.25 % 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: -1.80 (0.10), residues: 6535 helix: -0.04 (0.11), residues: 2035 sheet: -1.32 (0.15), residues: 1103 loop : -1.90 (0.10), residues: 3397 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP C 212 HIS 0.013 0.002 HIS k 117 PHE 0.045 0.003 PHE v 127 TYR 0.034 0.003 TYR J 53 ARG 0.013 0.001 ARG b 136 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13070 Ramachandran restraints generated. 6535 Oldfield, 0 Emsley, 6535 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2334 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 332 poor density : 2002 time to evaluate : 6.875 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: C 22 GLU cc_start: 0.9204 (mp0) cc_final: 0.8924 (mp0) REVERT: C 29 PHE cc_start: 0.9489 (t80) cc_final: 0.8555 (t80) REVERT: C 50 THR cc_start: 0.9586 (m) cc_final: 0.9136 (p) REVERT: C 57 HIS cc_start: 0.8439 (t-90) cc_final: 0.7880 (t-90) REVERT: C 59 GLN cc_start: 0.8931 (mt0) cc_final: 0.8212 (mt0) REVERT: C 78 GLU cc_start: 0.8804 (tm-30) cc_final: 0.8518 (pp20) REVERT: C 81 GLU cc_start: 0.9153 (mm-30) cc_final: 0.8835 (tp30) REVERT: C 83 ASP cc_start: 0.8446 (t0) cc_final: 0.8032 (t0) REVERT: C 97 ASP cc_start: 0.7620 (OUTLIER) cc_final: 0.7217 (p0) REVERT: C 102 TYR cc_start: 0.8345 (OUTLIER) cc_final: 0.7960 (m-10) REVERT: C 131 MET cc_start: 0.8636 (mpp) cc_final: 0.8182 (mpp) REVERT: C 206 LYS cc_start: 0.8387 (ttpp) cc_final: 0.8066 (ttpp) REVERT: C 269 ARG cc_start: 0.8908 (tpp-160) cc_final: 0.8404 (mmm160) REVERT: D 36 GLN cc_start: 0.8764 (tt0) cc_final: 0.8435 (tm-30) REVERT: D 49 GLN cc_start: 0.8624 (OUTLIER) cc_final: 0.8150 (pp30) REVERT: D 90 PHE cc_start: 0.9308 (m-80) cc_final: 0.8850 (m-80) REVERT: D 94 GLN cc_start: 0.9363 (tt0) cc_final: 0.8114 (tm-30) REVERT: D 125 TRP cc_start: 0.9514 (m100) cc_final: 0.9018 (m100) REVERT: D 126 ASN cc_start: 0.9326 (m-40) cc_final: 0.9043 (m-40) REVERT: D 149 ASN cc_start: 0.7566 (t0) cc_final: 0.7118 (t0) REVERT: D 175 LEU cc_start: 0.9147 (mm) cc_final: 0.8934 (mm) REVERT: E 35 TYR cc_start: 0.9111 (t80) cc_final: 0.8716 (t80) REVERT: E 136 GLN cc_start: 0.9396 (mm-40) cc_final: 0.9040 (tp40) REVERT: E 188 MET cc_start: 0.9369 (tpp) cc_final: 0.9007 (tpp) REVERT: E 189 THR cc_start: 0.9507 (OUTLIER) cc_final: 0.9057 (p) REVERT: F 34 THR cc_start: 0.8915 (m) cc_final: 0.8661 (p) REVERT: F 41 GLU cc_start: 0.9600 (mm-30) cc_final: 0.9239 (mp0) REVERT: F 174 PHE cc_start: 0.7531 (m-80) cc_final: 0.7037 (m-80) REVERT: F 176 PHE cc_start: 0.7389 (m-80) cc_final: 0.6379 (m-80) REVERT: G 19 ASN cc_start: 0.9038 (t0) cc_final: 0.8646 (p0) REVERT: G 94 ARG cc_start: 0.9181 (tpp80) cc_final: 0.8910 (mmm-85) REVERT: G 100 ASN cc_start: 0.9273 (p0) cc_final: 0.8885 (p0) REVERT: G 103 ASN cc_start: 0.9614 (m-40) cc_final: 0.9171 (p0) REVERT: G 148 ARG cc_start: 0.9531 (ttt-90) cc_final: 0.9236 (tpt-90) REVERT: H 6 LEU cc_start: 0.8834 (mp) cc_final: 0.8513 (pp) REVERT: H 7 ASP cc_start: 0.8506 (t0) cc_final: 0.7536 (p0) REVERT: H 18 GLN cc_start: 0.9276 (mm-40) cc_final: 0.8888 (mm-40) REVERT: H 33 GLN cc_start: 0.9468 (mt0) cc_final: 0.9064 (mt0) REVERT: H 116 ARG cc_start: 0.7581 (mtm-85) cc_final: 0.6954 (mtp180) REVERT: H 121 VAL cc_start: 0.9310 (m) cc_final: 0.9087 (p) REVERT: I 116 MET cc_start: 0.2964 (mmt) cc_final: 0.2734 (mmm) REVERT: J 1 MET cc_start: 0.8057 (OUTLIER) cc_final: 0.7695 (mmp) REVERT: J 19 ASP cc_start: 0.8166 (t70) cc_final: 0.7924 (t0) REVERT: J 67 ASN cc_start: 0.8615 (m-40) cc_final: 0.7805 (t0) REVERT: J 74 TYR cc_start: 0.8693 (m-80) cc_final: 0.8094 (m-80) REVERT: J 109 LEU cc_start: 0.9493 (tp) cc_final: 0.9285 (tt) REVERT: K 1 MET cc_start: 0.8855 (mmm) cc_final: 0.8105 (mmt) REVERT: K 3 GLN cc_start: 0.8539 (pm20) cc_final: 0.8010 (pm20) REVERT: K 7 MET cc_start: 0.9141 (mmt) cc_final: 0.8067 (mmm) REVERT: K 17 ARG cc_start: 0.9269 (tpp80) cc_final: 0.9030 (tpp80) REVERT: K 18 ARG cc_start: 0.9394 (mmm-85) cc_final: 0.9160 (mmm-85) REVERT: K 20 MET cc_start: 0.9221 (ttt) cc_final: 0.8521 (mmm) REVERT: K 25 LEU cc_start: 0.8785 (mt) cc_final: 0.8347 (mt) REVERT: K 44 LYS cc_start: 0.9606 (mmmt) cc_final: 0.9147 (mmtt) REVERT: K 49 ARG cc_start: 0.9055 (mmm160) cc_final: 0.8835 (mmm160) REVERT: K 64 ARG cc_start: 0.8920 (mtm-85) cc_final: 0.8690 (mtm-85) REVERT: K 71 ARG cc_start: 0.9321 (tpp80) cc_final: 0.8898 (tpp80) REVERT: K 87 LEU cc_start: 0.9526 (mt) cc_final: 0.9196 (mt) REVERT: K 105 ARG cc_start: 0.8510 (tpt170) cc_final: 0.8213 (tpm170) REVERT: K 114 LYS cc_start: 0.9520 (mtpp) cc_final: 0.9218 (ttpp) REVERT: L 38 GLN cc_start: 0.9406 (tp-100) cc_final: 0.9019 (tp-100) REVERT: M 68 PHE cc_start: 0.8554 (t80) cc_final: 0.8277 (t80) REVERT: M 82 MET cc_start: 0.7704 (ttm) cc_final: 0.7073 (ttm) REVERT: M 97 GLN cc_start: 0.9333 (mp10) cc_final: 0.9109 (mm-40) REVERT: M 110 GLU cc_start: 0.8753 (tm-30) cc_final: 0.8315 (tm-30) REVERT: M 111 GLU cc_start: 0.9284 (pm20) cc_final: 0.8661 (pm20) REVERT: M 115 GLU cc_start: 0.9105 (mm-30) cc_final: 0.8667 (mm-30) REVERT: M 130 PHE cc_start: 0.9131 (t80) cc_final: 0.8757 (t80) REVERT: N 24 MET cc_start: 0.9140 (mtp) cc_final: 0.8564 (tpp) REVERT: N 49 GLU cc_start: 0.8838 (mm-30) cc_final: 0.8501 (mm-30) REVERT: O 46 GLU cc_start: 0.8277 (pm20) cc_final: 0.7951 (pm20) REVERT: O 62 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8320 (mm) REVERT: O 92 PHE cc_start: 0.8663 (t80) cc_final: 0.8096 (t80) REVERT: O 93 ASP cc_start: 0.8998 (t0) cc_final: 0.8596 (t0) REVERT: O 98 GLN cc_start: 0.8761 (mm-40) cc_final: 0.8537 (mm110) REVERT: O 116 GLN cc_start: 0.9551 (tm-30) cc_final: 0.9053 (tm-30) REVERT: P 8 GLU cc_start: 0.9357 (mt-10) cc_final: 0.9118 (mm-30) REVERT: P 74 GLN cc_start: 0.9007 (mp10) cc_final: 0.8557 (mp10) REVERT: P 96 LEU cc_start: 0.9633 (mm) cc_final: 0.9421 (mm) REVERT: Q 30 VAL cc_start: 0.9011 (t) cc_final: 0.8606 (p) REVERT: Q 46 TYR cc_start: 0.9082 (t80) cc_final: 0.8861 (t80) REVERT: R 2 TYR cc_start: 0.8785 (p90) cc_final: 0.8251 (p90) REVERT: R 5 PHE cc_start: 0.9085 (p90) cc_final: 0.8878 (p90) REVERT: R 16 GLU cc_start: 0.8334 (tp30) cc_final: 0.7983 (tp30) REVERT: R 21 ARG cc_start: 0.9098 (ttm170) cc_final: 0.8777 (ttm170) REVERT: R 45 GLU cc_start: 0.8848 (tm-30) cc_final: 0.8486 (tm-30) REVERT: R 95 ASP cc_start: 0.9093 (m-30) cc_final: 0.7489 (m-30) REVERT: S 6 LYS cc_start: 0.8917 (ptpt) cc_final: 0.8589 (mtmm) REVERT: S 28 LYS cc_start: 0.9290 (mmmm) cc_final: 0.8953 (mmmm) REVERT: S 31 GLN cc_start: 0.9444 (mt0) cc_final: 0.9024 (mt0) REVERT: S 41 LYS cc_start: 0.8451 (mmmt) cc_final: 0.8083 (mmtt) REVERT: S 42 LYS cc_start: 0.8852 (pttt) cc_final: 0.8556 (pttt) REVERT: S 48 LYS cc_start: 0.9218 (OUTLIER) cc_final: 0.9009 (ttmm) REVERT: S 52 GLU cc_start: 0.8551 (tm-30) cc_final: 0.8301 (tm-30) REVERT: S 53 SER cc_start: 0.8965 (t) cc_final: 0.8475 (p) REVERT: S 77 ASP cc_start: 0.8989 (p0) cc_final: 0.8663 (p0) REVERT: S 90 LYS cc_start: 0.9678 (mmtp) cc_final: 0.9299 (mmtm) REVERT: T 7 LEU cc_start: 0.9299 (mp) cc_final: 0.8944 (tp) REVERT: T 68 LYS cc_start: 0.9139 (mmtm) cc_final: 0.8719 (mmtm) REVERT: U 59 GLU cc_start: 0.8893 (OUTLIER) cc_final: 0.8619 (tp30) REVERT: U 60 LYS cc_start: 0.9086 (mmmt) cc_final: 0.8676 (ttmt) REVERT: U 76 THR cc_start: 0.8767 (p) cc_final: 0.8564 (p) REVERT: U 87 GLU cc_start: 0.9040 (OUTLIER) cc_final: 0.8664 (mp0) REVERT: U 93 ARG cc_start: 0.9081 (OUTLIER) cc_final: 0.8749 (mtt180) REVERT: V 31 TYR cc_start: 0.9038 (p90) cc_final: 0.7990 (p90) REVERT: V 41 GLU cc_start: 0.8479 (tm-30) cc_final: 0.8242 (tm-30) REVERT: V 44 HIS cc_start: 0.9122 (t-90) cc_final: 0.8621 (t-90) REVERT: W 16 ARG cc_start: 0.9217 (mmt-90) cc_final: 0.8452 (mtt90) REVERT: W 58 LYS cc_start: 0.9162 (mtpt) cc_final: 0.8821 (mtpt) REVERT: W 64 LYS cc_start: 0.9042 (tptm) cc_final: 0.8742 (tppt) REVERT: W 66 GLU cc_start: 0.8218 (mp0) cc_final: 0.7573 (mp0) REVERT: W 68 LYS cc_start: 0.9181 (pttt) cc_final: 0.8823 (ptpt) REVERT: X 16 ASN cc_start: 0.9336 (m-40) cc_final: 0.8923 (m-40) REVERT: X 24 THR cc_start: 0.9706 (m) cc_final: 0.9232 (p) REVERT: X 25 LYS cc_start: 0.9389 (mmtt) cc_final: 0.8788 (mtpp) REVERT: X 36 ARG cc_start: 0.9263 (OUTLIER) cc_final: 0.8824 (ptm-80) REVERT: X 55 MET cc_start: 0.9104 (tpp) cc_final: 0.8869 (tpp) REVERT: X 69 GLU cc_start: 0.9602 (tp30) cc_final: 0.9358 (tp30) REVERT: Y 9 LYS cc_start: 0.9363 (ttpt) cc_final: 0.9024 (ptmt) REVERT: Y 13 GLU cc_start: 0.9221 (mm-30) cc_final: 0.8798 (mm-30) REVERT: Y 55 THR cc_start: 0.8512 (OUTLIER) cc_final: 0.8066 (p) REVERT: Z 38 GLU cc_start: 0.9137 (pm20) cc_final: 0.8783 (pp20) REVERT: 0 4 GLN cc_start: 0.9433 (tp-100) cc_final: 0.8961 (tp-100) REVERT: 0 11 LYS cc_start: 0.9608 (mmmm) cc_final: 0.9314 (mmmm) REVERT: 0 14 MET cc_start: 0.8947 (ptp) cc_final: 0.8741 (mpp) REVERT: 0 51 ARG cc_start: 0.9383 (tmm-80) cc_final: 0.9116 (tmm-80) REVERT: 1 24 LYS cc_start: 0.9519 (tmmt) cc_final: 0.9255 (pptt) REVERT: 1 37 LYS cc_start: 0.9124 (mtmt) cc_final: 0.8874 (mtpt) REVERT: 1 39 ASP cc_start: 0.9526 (t0) cc_final: 0.9239 (t0) REVERT: 1 46 VAL cc_start: 0.9370 (t) cc_final: 0.9063 (p) REVERT: 2 12 ARG cc_start: 0.9127 (ttm-80) cc_final: 0.8335 (ttt90) REVERT: 2 13 ASN cc_start: 0.9145 (m-40) cc_final: 0.8665 (t0) REVERT: 2 28 ARG cc_start: 0.9520 (mpp80) cc_final: 0.9262 (mpp80) REVERT: 2 33 ARG cc_start: 0.9415 (mtm-85) cc_final: 0.9002 (mtm-85) REVERT: 2 44 VAL cc_start: 0.9356 (m) cc_final: 0.9116 (p) REVERT: 4 16 ILE cc_start: 0.9696 (mm) cc_final: 0.9399 (mt) REVERT: 4 18 LYS cc_start: 0.9215 (tttt) cc_final: 0.8665 (tptm) REVERT: 4 24 ARG cc_start: 0.9302 (mmm-85) cc_final: 0.9014 (mmm-85) REVERT: 4 37 GLN cc_start: 0.8680 (pp30) cc_final: 0.7641 (pp30) REVERT: 5 84 TYR cc_start: 0.7143 (m-80) cc_final: 0.6926 (m-10) REVERT: b 69 VAL cc_start: 0.9247 (t) cc_final: 0.8939 (p) REVERT: b 93 HIS cc_start: 0.8586 (m-70) cc_final: 0.8354 (m-70) REVERT: b 95 TRP cc_start: 0.8764 (t60) cc_final: 0.7063 (t60) REVERT: b 99 MET cc_start: 0.9062 (ptp) cc_final: 0.8603 (ptp) REVERT: b 107 ARG cc_start: 0.9660 (ptm-80) cc_final: 0.9234 (ttp-110) REVERT: b 144 GLU cc_start: 0.9237 (OUTLIER) cc_final: 0.8869 (tm-30) REVERT: c 5 HIS cc_start: 0.8898 (t-90) cc_final: 0.8441 (t70) REVERT: c 24 ASN cc_start: 0.8962 (t0) cc_final: 0.8564 (t0) REVERT: c 107 LYS cc_start: 0.9783 (mttt) cc_final: 0.9459 (mmmt) REVERT: c 111 ASP cc_start: 0.8815 (t0) cc_final: 0.8583 (p0) REVERT: c 122 GLN cc_start: 0.9370 (mt0) cc_final: 0.9060 (mt0) REVERT: c 167 TYR cc_start: 0.7802 (m-80) cc_final: 0.7212 (m-80) REVERT: d 53 GLN cc_start: 0.9619 (mt0) cc_final: 0.9337 (mt0) REVERT: d 77 GLU cc_start: 0.9233 (tp30) cc_final: 0.8474 (tp30) REVERT: d 106 PHE cc_start: 0.9454 (m-10) cc_final: 0.8917 (m-10) REVERT: d 130 ASN cc_start: 0.7818 (m-40) cc_final: 0.7374 (m-40) REVERT: d 151 GLN cc_start: 0.8367 (mp10) cc_final: 0.7864 (pt0) REVERT: d 195 ASN cc_start: 0.8587 (t0) cc_final: 0.8293 (t0) REVERT: e 60 GLN cc_start: 0.8958 (tp40) cc_final: 0.8446 (tp-100) REVERT: e 69 ASN cc_start: 0.9499 (m-40) cc_final: 0.9280 (m-40) REVERT: e 80 LEU cc_start: 0.8540 (mm) cc_final: 0.8271 (tp) REVERT: e 96 GLN cc_start: 0.8043 (pt0) cc_final: 0.7779 (pt0) REVERT: e 127 TYR cc_start: 0.8258 (m-10) cc_final: 0.7963 (m-10) REVERT: e 137 ARG cc_start: 0.9257 (mtp85) cc_final: 0.8676 (mtp85) REVERT: f 9 MET cc_start: 0.8699 (mpp) cc_final: 0.8370 (mpp) REVERT: f 21 MET cc_start: 0.9579 (mtp) cc_final: 0.9369 (mmm) REVERT: f 23 GLU cc_start: 0.9578 (mm-30) cc_final: 0.9260 (mm-30) REVERT: f 62 MET cc_start: 0.8751 (mmm) cc_final: 0.8506 (mmm) REVERT: f 80 PHE cc_start: 0.9097 (m-80) cc_final: 0.8806 (m-80) REVERT: g 20 GLU cc_start: 0.8853 (OUTLIER) cc_final: 0.8571 (mm-30) REVERT: g 30 MET cc_start: 0.8987 (tpp) cc_final: 0.8607 (tpp) REVERT: g 51 GLN cc_start: 0.9420 (tt0) cc_final: 0.9095 (tm-30) REVERT: g 61 PHE cc_start: 0.8874 (t80) cc_final: 0.8315 (t80) REVERT: g 98 LEU cc_start: 0.9675 (tp) cc_final: 0.9223 (pp) REVERT: g 102 TRP cc_start: 0.9087 (m-10) cc_final: 0.8839 (m-10) REVERT: h 8 ASP cc_start: 0.8796 (t70) cc_final: 0.8558 (t0) REVERT: h 9 MET cc_start: 0.9546 (OUTLIER) cc_final: 0.9074 (ppp) REVERT: h 14 ARG cc_start: 0.9518 (ttp-110) cc_final: 0.9010 (ptm160) REVERT: h 44 PHE cc_start: 0.8985 (m-80) cc_final: 0.8545 (m-10) REVERT: h 85 TYR cc_start: 0.8913 (OUTLIER) cc_final: 0.8395 (m-10) REVERT: i 5 TYR cc_start: 0.9173 (m-80) cc_final: 0.8726 (m-80) REVERT: i 31 GLN cc_start: 0.9265 (mp-120) cc_final: 0.8947 (mp10) REVERT: i 49 GLN cc_start: 0.9579 (tp40) cc_final: 0.8986 (mm-40) REVERT: i 118 ARG cc_start: 0.8127 (mtm-85) cc_final: 0.7289 (mtm-85) REVERT: j 46 LYS cc_start: 0.8639 (mttm) cc_final: 0.8232 (mmtt) REVERT: j 66 GLU cc_start: 0.8813 (pt0) cc_final: 0.8292 (pm20) REVERT: j 69 THR cc_start: 0.9499 (OUTLIER) cc_final: 0.9253 (p) REVERT: j 97 ASP cc_start: 0.9446 (t70) cc_final: 0.9233 (t70) REVERT: k 63 GLN cc_start: 0.9648 (tt0) cc_final: 0.9261 (pt0) REVERT: k 81 LEU cc_start: 0.8985 (mp) cc_final: 0.8716 (tt) REVERT: k 86 LYS cc_start: 0.9198 (mtmt) cc_final: 0.8935 (mtpt) REVERT: k 124 LYS cc_start: 0.8912 (pptt) cc_final: 0.8700 (pptt) REVERT: l 5 GLN cc_start: 0.9231 (mt0) cc_final: 0.8832 (pm20) REVERT: l 37 TYR cc_start: 0.9429 (p90) cc_final: 0.8762 (p90) REVERT: l 45 ASN cc_start: 0.7618 (m-40) cc_final: 0.6881 (m-40) REVERT: l 71 HIS cc_start: 0.8199 (p90) cc_final: 0.7902 (p90) REVERT: l 76 HIS cc_start: 0.8773 (m-70) cc_final: 0.8292 (m90) REVERT: l 97 VAL cc_start: 0.9420 (t) cc_final: 0.9064 (p) REVERT: m 77 LYS cc_start: 0.9622 (ptpt) cc_final: 0.9374 (mmtm) REVERT: n 47 LYS cc_start: 0.9661 (mttt) cc_final: 0.9237 (tppt) REVERT: o 34 GLN cc_start: 0.9524 (tt0) cc_final: 0.9095 (tm-30) REVERT: o 58 MET cc_start: 0.9147 (ptp) cc_final: 0.8901 (ptm) REVERT: p 4 ILE cc_start: 0.9384 (mm) cc_final: 0.9105 (mm) REVERT: p 12 LYS cc_start: 0.9184 (ttpt) cc_final: 0.8901 (ptmm) REVERT: p 13 LYS cc_start: 0.9382 (tppt) cc_final: 0.8901 (mmtp) REVERT: p 48 GLU cc_start: 0.8186 (tp30) cc_final: 0.7853 (tm-30) REVERT: q 10 ARG cc_start: 0.8741 (mmm-85) cc_final: 0.8432 (mmm160) REVERT: q 15 LYS cc_start: 0.9480 (pttp) cc_final: 0.9271 (pttm) REVERT: q 26 ARG cc_start: 0.9206 (mtm110) cc_final: 0.8747 (mtm-85) REVERT: q 30 HIS cc_start: 0.8909 (t70) cc_final: 0.8653 (t-90) REVERT: q 68 LYS cc_start: 0.9134 (mmmm) cc_final: 0.8705 (mmtm) REVERT: r 21 ASP cc_start: 0.8792 (t70) cc_final: 0.8503 (t70) REVERT: r 52 ARG cc_start: 0.8867 (mtm-85) cc_final: 0.8086 (mtm-85) REVERT: s 39 ILE cc_start: 0.9327 (mm) cc_final: 0.8876 (mt) REVERT: s 43 MET cc_start: 0.9035 (mtp) cc_final: 0.8705 (mtp) REVERT: s 61 VAL cc_start: 0.9310 (t) cc_final: 0.8047 (t) REVERT: s 65 MET cc_start: 0.9129 (ptm) cc_final: 0.8716 (ppp) REVERT: t 14 GLU cc_start: 0.9302 (tp30) cc_final: 0.8950 (tm-30) REVERT: t 15 LYS cc_start: 0.9511 (tppp) cc_final: 0.9220 (tptp) REVERT: t 23 ARG cc_start: 0.9605 (mmm-85) cc_final: 0.9381 (mmm-85) REVERT: t 53 MET cc_start: 0.9224 (ppp) cc_final: 0.8828 (ppp) REVERT: t 58 ASP cc_start: 0.9272 (t70) cc_final: 0.8796 (t0) REVERT: u 20 ARG cc_start: 0.5923 (tpt170) cc_final: 0.5548 (tpt170) REVERT: u 30 GLU cc_start: 0.8333 (pm20) cc_final: 0.8041 (pm20) REVERT: u 35 GLU cc_start: 0.8226 (tp30) cc_final: 0.7828 (tp30) REVERT: u 43 GLU cc_start: 0.9224 (OUTLIER) cc_final: 0.8649 (pp20) REVERT: u 44 ARG cc_start: 0.8718 (tpp-160) cc_final: 0.7782 (tpp-160) REVERT: v 110 ASN cc_start: 0.8564 (m-40) cc_final: 0.7931 (m-40) REVERT: v 149 MET cc_start: 0.8865 (mtp) cc_final: 0.8571 (mtp) REVERT: v 172 TYR cc_start: 0.8986 (t80) cc_final: 0.8669 (t80) REVERT: v 263 GLN cc_start: 0.8907 (mt0) cc_final: 0.8543 (mt0) REVERT: v 272 SER cc_start: 0.9510 (t) cc_final: 0.9227 (p) REVERT: v 311 ASN cc_start: 0.9327 (t0) cc_final: 0.8684 (t0) REVERT: v 334 GLU cc_start: 0.9238 (mp0) cc_final: 0.8829 (pm20) REVERT: w 18 ILE cc_start: 0.8081 (OUTLIER) cc_final: 0.7799 (tp) REVERT: w 21 HIS cc_start: 0.5214 (OUTLIER) cc_final: 0.4683 (t70) REVERT: w 75 MET cc_start: 0.7616 (tmm) cc_final: 0.7162 (tmm) REVERT: w 77 PHE cc_start: 0.8376 (OUTLIER) cc_final: 0.8120 (t80) REVERT: w 111 MET cc_start: 0.7877 (tpt) cc_final: 0.7548 (tpt) REVERT: w 127 MET cc_start: 0.9482 (mmm) cc_final: 0.9115 (mmm) REVERT: w 152 MET cc_start: 0.8862 (mpm) cc_final: 0.8100 (tmm) REVERT: w 358 GLU cc_start: 0.9129 (pm20) cc_final: 0.8572 (mp0) REVERT: w 379 PHE cc_start: 0.9515 (m-80) cc_final: 0.8900 (t80) REVERT: w 400 ARG cc_start: 0.8346 (mmt-90) cc_final: 0.8041 (mmt-90) REVERT: w 411 GLN cc_start: 0.9418 (mp10) cc_final: 0.9064 (mp10) REVERT: z 17 ARG cc_start: 0.9022 (mtp85) cc_final: 0.7756 (tpp-160) outliers start: 332 outliers final: 275 residues processed: 2138 average time/residue: 1.3470 time to fit residues: 4951.0886 Evaluate side-chains 2270 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 296 poor density : 1974 time to evaluate : 6.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 52 HIS Chi-restraints excluded: chain C residue 63 ILE Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 90 ILE Chi-restraints excluded: chain C residue 97 ASP Chi-restraints excluded: chain C residue 102 TYR Chi-restraints excluded: chain C residue 115 ILE Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 198 GLU Chi-restraints excluded: chain C residue 241 LYS Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 55 LYS Chi-restraints excluded: chain D residue 86 GLU Chi-restraints excluded: chain D residue 96 ILE 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 180 VAL Chi-restraints excluded: chain D residue 188 LEU Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 15 SER Chi-restraints excluded: chain E residue 51 GLU Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 75 SER Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 148 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 184 ASP Chi-restraints excluded: chain E residue 189 THR Chi-restraints excluded: chain F residue 5 ASP Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 43 ILE Chi-restraints excluded: chain F residue 51 ASN Chi-restraints excluded: chain F residue 126 ASN Chi-restraints excluded: chain F residue 137 PHE Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 157 THR Chi-restraints excluded: chain G residue 9 VAL Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 42 VAL Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain H residue 15 LEU Chi-restraints excluded: chain H residue 58 LEU Chi-restraints excluded: chain H residue 90 LEU Chi-restraints excluded: chain H residue 94 ILE Chi-restraints excluded: chain H residue 110 VAL Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 100 VAL Chi-restraints excluded: chain K residue 9 ASN Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 52 VAL Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 80 ASP Chi-restraints excluded: chain K residue 99 ILE Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 61 LEU Chi-restraints excluded: chain L residue 96 LYS Chi-restraints excluded: chain L residue 110 VAL Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain L residue 118 THR Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain L residue 128 THR Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 33 LEU Chi-restraints excluded: chain M residue 88 ASN Chi-restraints excluded: chain M residue 124 LEU Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 20 MET Chi-restraints excluded: chain N residue 29 VAL Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 74 GLU Chi-restraints excluded: chain N residue 81 ASN Chi-restraints excluded: chain O residue 27 VAL Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 115 LEU Chi-restraints excluded: chain P residue 7 LEU Chi-restraints excluded: chain P residue 24 THR Chi-restraints excluded: chain P residue 36 LYS Chi-restraints excluded: chain P residue 54 LEU Chi-restraints excluded: chain P residue 59 THR Chi-restraints excluded: chain P residue 64 SER Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 71 ARG Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 55 GLN Chi-restraints excluded: chain Q residue 110 GLU Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 72 VAL Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain R residue 101 ILE Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 48 LYS Chi-restraints excluded: chain T residue 16 VAL Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 37 ASP Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain T residue 88 LYS Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 26 ASN Chi-restraints excluded: chain U residue 59 GLU Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain U residue 93 ARG Chi-restraints excluded: chain V residue 4 ILE Chi-restraints excluded: chain V residue 35 GLU Chi-restraints excluded: chain V residue 57 TYR Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 64 VAL Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain W residue 19 VAL Chi-restraints excluded: chain W residue 63 VAL Chi-restraints excluded: chain X residue 12 VAL Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 29 LEU Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 40 GLU Chi-restraints excluded: chain Y residue 17 GLU Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 55 THR Chi-restraints excluded: chain Z residue 47 ILE Chi-restraints excluded: chain Z residue 54 VAL Chi-restraints excluded: chain Z residue 56 VAL Chi-restraints excluded: chain 0 residue 5 ASN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 10 SER Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 1 residue 10 LEU Chi-restraints excluded: chain 1 residue 20 TYR Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 1 residue 52 LYS Chi-restraints excluded: chain 2 residue 4 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 39 ARG Chi-restraints excluded: chain 3 residue 6 VAL Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 34 LYS Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 3 residue 54 LEU Chi-restraints excluded: chain 3 residue 56 LEU Chi-restraints excluded: chain 4 residue 10 LEU Chi-restraints excluded: chain 5 residue 5 LEU Chi-restraints excluded: chain 5 residue 57 ASN Chi-restraints excluded: chain 5 residue 129 LEU Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 124 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 191 SER Chi-restraints excluded: chain e residue 17 VAL Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 104 ILE Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 114 LEU Chi-restraints excluded: chain f residue 36 ILE Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 51 ILE Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain g residue 20 GLU Chi-restraints excluded: chain g residue 29 LEU Chi-restraints excluded: chain g residue 31 VAL Chi-restraints excluded: chain g residue 41 ILE Chi-restraints excluded: chain g residue 68 VAL Chi-restraints excluded: chain g residue 91 ARG Chi-restraints excluded: chain g residue 115 MET Chi-restraints excluded: chain g residue 123 LEU Chi-restraints excluded: chain g residue 147 ASN Chi-restraints excluded: chain h residue 9 MET Chi-restraints excluded: chain h residue 25 THR Chi-restraints excluded: chain h residue 64 TYR Chi-restraints excluded: chain h residue 75 GLN Chi-restraints excluded: chain h residue 85 TYR Chi-restraints excluded: chain h residue 91 LEU 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 26 LYS Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 72 SER Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 80 ASN Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 66 ILE Chi-restraints excluded: chain l residue 81 ILE Chi-restraints excluded: chain l residue 106 VAL Chi-restraints excluded: chain l residue 107 LYS Chi-restraints excluded: chain m residue 12 LYS Chi-restraints excluded: chain m residue 22 TYR Chi-restraints excluded: chain m residue 55 LEU Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain m residue 102 LYS Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain n residue 17 ASP Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain n residue 100 SER Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 30 LEU Chi-restraints excluded: chain o residue 65 LEU Chi-restraints excluded: chain o residue 67 ASP Chi-restraints excluded: chain p residue 1 MET Chi-restraints excluded: chain p residue 3 THR Chi-restraints excluded: chain p residue 18 GLN Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 66 THR Chi-restraints excluded: chain q residue 13 SER Chi-restraints excluded: chain q residue 20 ILE Chi-restraints excluded: chain q residue 25 GLU Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 50 ASN Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 69 THR Chi-restraints excluded: chain r residue 24 ASP Chi-restraints excluded: chain r residue 34 GLU Chi-restraints excluded: chain r residue 39 VAL Chi-restraints excluded: chain r residue 64 LEU Chi-restraints excluded: chain s residue 28 LYS Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 56 ILE Chi-restraints excluded: chain u residue 4 LYS Chi-restraints excluded: chain u residue 18 PHE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain v residue 136 SER Chi-restraints excluded: chain v residue 224 ILE Chi-restraints excluded: chain v residue 229 SER Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 296 ASN Chi-restraints excluded: chain v residue 306 ARG Chi-restraints excluded: chain v residue 318 THR Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 332 VAL Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 18 ILE Chi-restraints excluded: chain w residue 21 HIS Chi-restraints excluded: chain w residue 77 PHE Chi-restraints excluded: chain w residue 206 ILE Chi-restraints excluded: chain w residue 215 LEU Chi-restraints excluded: chain w residue 280 MET Chi-restraints excluded: chain w residue 300 VAL Chi-restraints excluded: chain w residue 311 HIS Chi-restraints excluded: chain w residue 372 THR Chi-restraints excluded: chain w residue 433 ASN Chi-restraints excluded: chain w residue 435 ASP Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 453 LEU Chi-restraints excluded: chain w residue 459 VAL Chi-restraints excluded: chain w residue 482 PHE Chi-restraints excluded: chain w residue 495 LEU Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 520 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1101 random chunks: chunk 693 optimal weight: 10.0000 chunk 930 optimal weight: 5.9990 chunk 267 optimal weight: 20.0000 chunk 805 optimal weight: 30.0000 chunk 128 optimal weight: 20.0000 chunk 242 optimal weight: 20.0000 chunk 874 optimal weight: 4.9990 chunk 366 optimal weight: 7.9990 chunk 898 optimal weight: 5.9990 chunk 110 optimal weight: 20.0000 chunk 161 optimal weight: 10.0000 overall best weight: 6.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 30 GLN ** E 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 82 ASN ** N 16 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 107 ASN ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 24 ASN ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 70 GLN ** g 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 72 ASN p 18 GLN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 53 GLN ** v 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 248 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 279 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 311 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 434 ASN w 467 ASN ** w 500 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3158 r_free = 0.3158 target = 0.057573 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.2849 r_free = 0.2849 target = 0.046611 restraints weight = 835213.354| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.2887 r_free = 0.2887 target = 0.048155 restraints weight = 242928.710| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 51)----------------| | r_work = 0.2910 r_free = 0.2910 target = 0.049051 restraints weight = 113906.992| |-----------------------------------------------------------------------------| r_work (final): 0.2905 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8681 moved from start: 0.7058 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 164066 Z= 0.271 Angle : 0.694 14.780 244524 Z= 0.354 Chirality : 0.037 0.351 31117 Planarity : 0.005 0.072 13782 Dihedral : 23.859 179.442 79771 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 27.01 Ramachandran Plot: Outliers : 0.24 % Allowed : 10.33 % Favored : 89.43 % Rotamer: Outliers : 5.60 % Allowed : 34.74 % Favored : 59.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.25 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.79 (0.10), residues: 6535 helix: -0.03 (0.11), residues: 2033 sheet: -1.33 (0.15), residues: 1102 loop : -1.88 (0.10), residues: 3400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP E 60 HIS 0.013 0.002 HIS k 117 PHE 0.044 0.003 PHE Z 52 TYR 0.046 0.003 TYR F 142 ARG 0.023 0.001 ARG k 52 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 68059.49 seconds wall clock time: 1175 minutes 20.59 seconds (70520.59 seconds total)