Starting phenix.real_space_refine on Wed Mar 27 09:55:29 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxo_0082/03_2024/6gxo_0082_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxo_0082/03_2024/6gxo_0082.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxo_0082/03_2024/6gxo_0082.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxo_0082/03_2024/6gxo_0082.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxo_0082/03_2024/6gxo_0082_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6gxo_0082/03_2024/6gxo_0082_updated.pdb" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.009 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 4645 5.49 5 S 178 5.16 5 C 76912 2.51 5 N 28177 2.21 5 O 41567 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 ARG 116": "NH1" <-> "NH2" Residue "v GLU 123": "OE1" <-> "OE2" Residue "v TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 145": "NH1" <-> "NH2" Residue "v GLU 161": "OE1" <-> "OE2" Residue "v ARG 228": "NH1" <-> "NH2" Residue "v ARG 245": "NH1" <-> "NH2" Residue "v GLU 260": "OE1" <-> "OE2" Residue "v TYR 327": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 122": "NH1" <-> "NH2" Residue "w ARG 282": "NH1" <-> "NH2" Residue "w PHE 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 399": "NH1" <-> "NH2" Residue "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: 151479 Number of models: 1 Model: "" Number of chains: 59 Chain: "A" Number of atoms: 62262 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2900, 62262 Classifications: {'RNA': 2900} Modifications used: {'p5*END': 1, 'rna2p_pur': 207, 'rna2p_pyr': 95, 'rna3p_pur': 1467, 'rna3p_pyr': 1131} Link IDs: {'rna2p': 302, 'rna3p': 2597} Chain breaks: 6 Chain: "B" Number of atoms: 2572 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 2572 Classifications: {'RNA': 120} Modifications used: {'p5*END': 1, 'rna2p_pur': 3, 'rna2p_pyr': 2, 'rna3p_pur': 62, 'rna3p_pyr': 53} Link IDs: {'rna2p': 5, 'rna3p': 114} Chain: "C" Number of atoms: 2082 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2082 Classifications: {'peptide': 271} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "D" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "E" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "F" Number of atoms: 1410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1410 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "G" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "H" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "I" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "J" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "K" Number of atoms: 938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 938 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "L" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "M" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "N" Number of atoms: 960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 960 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "O" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "P" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "Q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "R" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "S" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "T" Number of atoms: 738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 738 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "U" Number of atoms: 779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 779 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "V" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "W" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "X" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "Y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "Z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "0" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "1" Number of atoms: 409 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 409 Classifications: {'peptide': 50} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "2" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "3" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "4" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "5" Number of atoms: 988 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 988 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "7" Number of atoms: 151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 151 Classifications: {'RNA': 7} Modifications used: {'rna2p_pur': 2, 'rna3p_pur': 3, 'rna3p_pyr': 2} Link IDs: {'rna2p': 1, 'rna3p': 5} Chain: "a" Number of atoms: 33016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33016 Classifications: {'RNA': 1539} Modifications used: {'p5*END': 1, 'rna2p_pur': 91, 'rna2p_pyr': 46, 'rna3p_pur': 783, 'rna3p_pyr': 619} Link IDs: {'rna2p': 137, 'rna3p': 1401} Chain: "b" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1704 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 7, 'TRANS': 210} Chain: "c" Number of atoms: 1624 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1624 Classifications: {'peptide': 206} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "d" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "e" Number of atoms: 1141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1141 Classifications: {'peptide': 157} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 5, 'TRANS': 151} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "f" Number of atoms: 817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 817 Classifications: {'peptide': 100} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "g" Number of atoms: 1181 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1181 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "h" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "i" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "j" Number of atoms: 786 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 786 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "k" Number of atoms: 869 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 869 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "l" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "m" Number of atoms: 883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 883 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "n" Number of atoms: 799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 799 Classifications: {'peptide': 101} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 4, 'TRANS': 96} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "o" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "p" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "q" Number of atoms: 648 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 648 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "r" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 504 Classifications: {'peptide': 65} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 2, 'TRANS': 62} Unresolved non-hydrogen bonds: 33 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 28 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 1, 'ARG:plan': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "s" Number of atoms: 637 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 637 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "t" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "u" Number of atoms: 495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 495 Classifications: {'peptide': 65} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 2, 'TRANS': 62} Unresolved non-hydrogen bonds: 50 Unresolved non-hydrogen angles: 60 Unresolved non-hydrogen dihedrals: 42 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 4, 'ASN:plan1': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 32 Chain: "v" Number of atoms: 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: 1639 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1639 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 8, 'rna2p_pyr': 5, 'rna3p_pur': 31, 'rna3p_pyr': 33} Link IDs: {'rna2p': 12, 'rna3p': 64} Chain: "z" Number of atoms: 120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 120 Classifications: {'peptide': 14} Link IDs: {'PTRANS': 5, 'TRANS': 8} Chain: "w" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 32 Unusual residues: {'GCP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 59.48, per 1000 atoms: 0.39 Number of scatterers: 151479 At special positions: 0 Unit cell: (265.25, 274.799, 245.091, 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 4645 15.00 O 41567 8.00 N 28177 7.00 C 76912 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 61.09 Conformation dependent library (CDL) restraints added in 8.9 seconds 13066 Ramachandran restraints generated. 6533 Oldfield, 0 Emsley, 6533 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: 199 helices and 70 sheets defined 38.1% alpha, 15.8% beta 1434 base pairs and 2553 stacking pairs defined. Time for finding SS restraints: 77.82 Creating SS restraints... Processing helix chain 'C' and resid 11 through 16 removed outlier: 4.337A pdb=" N VAL C 15 " --> pdb=" O GLY C 11 " (cutoff:3.500A) removed outlier: 6.138A 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: 3.971A pdb=" N LEU C 33 " --> pdb=" O PHE C 29 " (cutoff:3.500A) removed outlier: 5.681A 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 130 through 135 removed outlier: 4.325A pdb=" N ILE C 134 " --> pdb=" O PRO C 130 " (cutoff:3.500A) Proline residue: C 135 - end of helix No H-bonds generated for 'chain 'C' and resid 130 through 135' Processing helix chain 'C' and resid 206 through 214 removed outlier: 4.056A pdb=" N ALA C 210 " --> pdb=" O LYS C 206 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARG C 213 " --> pdb=" O ALA C 209 " (cutoff:3.500A) Processing helix chain 'C' and resid 220 through 225 removed outlier: 3.687A pdb=" N MET C 224 " --> pdb=" O ARG C 220 " (cutoff:3.500A) removed outlier: 5.218A 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: 5.420A 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: 3.507A pdb=" N HIS C 199 " --> pdb=" O ASN C 196 " (cutoff:3.500A) 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: 3.778A pdb=" N ALA D 71 " --> pdb=" O HIS D 67 " (cutoff:3.500A) Processing helix chain 'D' and resid 98 through 105 removed outlier: 4.144A pdb=" N ALA D 102 " --> pdb=" O VAL D 98 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ASP D 103 " --> pdb=" O GLU D 99 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N VAL D 104 " --> pdb=" O LEU D 100 " (cutoff:3.500A) removed outlier: 5.807A 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: 3.670A pdb=" N ARG E 40 " --> pdb=" O ALA E 36 " (cutoff:3.500A) removed outlier: 5.651A pdb=" N GLN E 41 " --> pdb=" O ALA E 37 " (cutoff:3.500A) Processing helix chain 'E' and resid 97 through 116 removed outlier: 3.510A pdb=" N ARG E 114 " --> pdb=" O SER E 110 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ASP E 116 " --> pdb=" O LEU E 112 " (cutoff:3.500A) Processing helix chain 'E' and resid 130 through 142 removed outlier: 3.684A pdb=" N LEU E 134 " --> pdb=" O LYS E 130 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 162 removed outlier: 3.905A pdb=" N ALA E 160 " --> pdb=" O ASN E 156 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ALA E 161 " --> pdb=" O LEU E 157 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ARG E 162 " --> pdb=" O PHE E 158 " (cutoff:3.500A) Processing helix chain 'E' and resid 176 through 183 removed outlier: 3.576A 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: 3.717A 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: 3.802A pdb=" N ASP F 5 " --> pdb=" O ALA F 1 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ASP F 9 " --> pdb=" O ASP F 5 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N VAL F 12 " --> pdb=" O LYS F 8 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N THR F 17 " --> pdb=" O LYS F 13 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N GLU F 18 " --> pdb=" O LYS F 14 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N PHE F 19 " --> pdb=" O LEU F 15 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ASN F 20 " --> pdb=" O MET F 16 " (cutoff:3.500A) Processing helix chain 'F' and resid 41 through 46 removed outlier: 4.153A pdb=" N LYS F 46 " --> pdb=" O ALA F 42 " (cutoff:3.500A) Processing helix chain 'F' and resid 47 through 60 Processing helix chain 'F' and resid 92 through 110 removed outlier: 4.079A pdb=" N TRP F 96 " --> pdb=" O GLY F 92 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N THR F 104 " --> pdb=" O GLU F 100 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE F 105 " --> pdb=" O ARG F 101 " (cutoff:3.500A) removed outlier: 5.413A 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: 4.375A pdb=" N ALA F 167 " --> pdb=" O GLU F 163 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N LEU F 168 " --> pdb=" O GLU F 164 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N PHE F 172 " --> pdb=" O LEU F 168 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASP F 173 " --> pdb=" O LEU F 169 " (cutoff:3.500A) Processing helix chain 'F' and resid 133 through 138 removed outlier: 4.215A 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: 4.452A 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: 4.326A pdb=" N ARG G 151 " --> pdb=" O LEU G 147 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ARG G 152 " --> pdb=" O ARG G 148 " (cutoff:3.500A) Processing helix chain 'H' and resid 22 through 28 Processing helix chain 'H' and resid 29 through 34 removed outlier: 3.747A pdb=" N GLN H 33 " --> pdb=" O PHE H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 40 through 50 removed outlier: 5.983A pdb=" N ILE H 44 " --> pdb=" O THR H 40 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N GLU H 45 " --> pdb=" O LYS H 41 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ALA H 49 " --> pdb=" O GLU H 45 " (cutoff:3.500A) Processing helix chain 'H' and resid 53 through 73 removed outlier: 5.532A pdb=" N LYS H 57 " --> pdb=" O GLU H 53 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N ASN H 73 " --> pdb=" O ALA H 69 " (cutoff:3.500A) Processing helix chain 'H' and resid 95 through 107 removed outlier: 3.898A pdb=" N ILE H 99 " --> pdb=" O GLY H 95 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 116 removed outlier: 4.144A pdb=" N VAL H 115 " --> pdb=" O ALA H 111 " (cutoff:3.500A) removed outlier: 5.737A 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: 4.949A pdb=" N LEU I 27 " --> pdb=" O VAL I 23 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLY I 28 " --> pdb=" O GLY I 24 " (cutoff:3.500A) Processing helix chain 'I' and resid 33 through 49 removed outlier: 4.223A pdb=" N PHE I 37 " --> pdb=" O ASN I 33 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N CYS I 38 " --> pdb=" O ILE I 34 " (cutoff:3.500A) removed outlier: 3.798A 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: 4.395A pdb=" N ALA I 43 " --> pdb=" O LYS I 39 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N LYS I 44 " --> pdb=" O ALA I 40 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N THR I 45 " --> pdb=" O PHE I 41 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASP I 46 " --> pdb=" O ASN I 42 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N SER I 47 " --> pdb=" O ALA I 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ILE I 48 " --> pdb=" O LYS I 44 " (cutoff:3.500A) Processing helix chain 'I' and resid 74 through 82 removed outlier: 4.845A pdb=" N LYS I 80 " --> pdb=" O ALA I 76 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N LYS I 81 " --> pdb=" O VAL I 77 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA I 82 " --> pdb=" O LEU I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 114 removed outlier: 3.691A pdb=" N LEU I 105 " --> pdb=" O SER I 101 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU I 107 " --> pdb=" O ALA I 103 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N GLN I 110 " --> pdb=" O GLN I 106 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N THR I 111 " --> pdb=" O GLU I 107 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LYS I 112 " --> pdb=" O ILE I 108 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ALA I 113 " --> pdb=" O ALA I 109 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N ALA I 114 " --> pdb=" O GLN I 110 " (cutoff:3.500A) Processing helix chain 'I' and resid 120 through 136 removed outlier: 3.533A pdb=" N MET I 124 " --> pdb=" O ASP I 120 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N MET I 135 " --> pdb=" O THR I 131 " (cutoff:3.500A) removed outlier: 4.323A 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: 4.472A pdb=" N ILE J 101 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 4.172A 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: 4.062A pdb=" N LYS J 121 " --> pdb=" O ALA J 117 " (cutoff:3.500A) removed outlier: 4.533A 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: 5.086A pdb=" N SER K 109 " --> pdb=" O GLU K 106 " (cutoff:3.500A) Processing helix chain 'L' and resid 37 through 42 removed outlier: 3.788A pdb=" N ARG L 41 " --> pdb=" O GLY L 37 " (cutoff:3.500A) removed outlier: 5.747A 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: 3.702A pdb=" N ALA L 72 " --> pdb=" O SER L 68 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N ALA L 75 " --> pdb=" O ALA L 71 " (cutoff:3.500A) Processing helix chain 'L' and resid 78 through 83 removed outlier: 4.189A pdb=" N LEU L 82 " --> pdb=" O ARG L 78 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N ALA L 83 " --> pdb=" O LEU L 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 78 through 83' Processing helix chain 'L' and resid 93 through 99 removed outlier: 6.483A pdb=" N ALA L 97 " --> pdb=" O ASN L 93 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ALA L 98 " --> pdb=" O THR L 94 " (cutoff:3.500A) Processing helix chain 'L' and resid 128 through 139 removed outlier: 6.413A pdb=" N ARG L 132 " --> pdb=" O THR L 128 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ALA L 133 " --> pdb=" O LYS L 129 " (cutoff:3.500A) Processing helix chain 'M' and resid 42 through 58 removed outlier: 3.702A pdb=" N ARG M 55 " --> pdb=" O ARG M 51 " (cutoff:3.500A) removed outlier: 6.422A 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: 4.493A pdb=" N LYS M 58 " --> pdb=" O THR M 54 " (cutoff:3.500A) Processing helix chain 'M' and resid 109 through 125 removed outlier: 3.630A pdb=" N LEU M 119 " --> pdb=" O GLU M 115 " (cutoff:3.500A) Proline residue: M 125 - end of helix Processing helix chain 'N' and resid 13 through 32 Processing helix chain 'N' and resid 38 through 56 removed outlier: 4.029A pdb=" N ARG N 46 " --> pdb=" O LYS N 42 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL N 47 " --> pdb=" O GLU N 43 " (cutoff:3.500A) removed outlier: 3.919A 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: 3.926A pdb=" N ARG N 63 " --> pdb=" O SER N 59 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG N 64 " --> pdb=" O VAL N 60 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ARG N 69 " --> pdb=" O LEU N 65 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N THR N 70 " --> pdb=" O ALA N 66 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ARG N 71 " --> pdb=" O PHE N 67 " (cutoff:3.500A) Processing helix chain 'N' and resid 72 through 88 removed outlier: 3.622A pdb=" N VAL N 76 " --> pdb=" O ASP N 72 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N PHE N 80 " --> pdb=" O VAL N 76 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ASN N 81 " --> pdb=" O ALA N 77 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N LEU N 83 " --> pdb=" O LEU N 79 " (cutoff:3.500A) removed outlier: 5.282A 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: 4.504A pdb=" N ARG O 13 " --> pdb=" O ARG O 9 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ALA O 14 " --> pdb=" O ARG O 10 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU O 21 " --> pdb=" O LYS O 17 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLY O 22 " --> pdb=" O LEU O 18 " (cutoff:3.500A) Processing helix chain 'O' and resid 55 through 63 removed outlier: 4.930A pdb=" N GLN O 61 " --> pdb=" O ALA O 57 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LEU O 62 " --> pdb=" O ILE O 58 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N LYS O 63 " --> pdb=" O ALA O 59 " (cutoff:3.500A) Processing helix chain 'O' and resid 67 through 86 removed outlier: 3.576A pdb=" N LEU O 83 " --> pdb=" O ALA O 79 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 114 removed outlier: 3.777A pdb=" N GLY O 114 " --> pdb=" O ALA O 110 " (cutoff:3.500A) Processing helix chain 'P' and resid 1 through 12 removed outlier: 3.543A pdb=" N GLU P 10 " --> pdb=" O GLN P 6 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N GLN P 11 " --> pdb=" O LEU P 7 " (cutoff:3.500A) Processing helix chain 'P' and resid 96 through 103 removed outlier: 4.530A pdb=" N ARG P 100 " --> pdb=" O LEU P 96 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N GLU P 101 " --> pdb=" O TYR P 97 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ARG P 102 " --> pdb=" O TYR P 98 " (cutoff:3.500A) removed outlier: 5.019A 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: 3.913A pdb=" N ALA Q 9 " --> pdb=" O ARG Q 5 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLN Q 19 " --> pdb=" O LYS Q 15 " (cutoff:3.500A) Processing helix chain 'Q' and resid 25 through 30 removed outlier: 4.487A pdb=" N ARG Q 29 " --> pdb=" O GLY Q 25 " (cutoff:3.500A) Processing helix chain 'Q' and resid 38 through 71 removed outlier: 4.291A pdb=" N ARG Q 50 " --> pdb=" O TYR Q 46 " (cutoff:3.500A) removed outlier: 4.546A 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: 3.563A pdb=" N VAL S 17 " --> pdb=" O SER S 13 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N LEU S 23 " --> pdb=" O LEU S 19 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N ILE S 24 " --> pdb=" O VAL S 20 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N ARG S 25 " --> pdb=" O ALA S 21 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 39 removed outlier: 3.925A pdb=" N TYR S 38 " --> pdb=" O ASP S 34 " (cutoff:3.500A) Processing helix chain 'S' and resid 41 through 61 removed outlier: 3.849A pdb=" N VAL S 50 " --> pdb=" O LEU S 46 " (cutoff:3.500A) Processing helix chain 'S' and resid 65 through 70 removed outlier: 4.370A pdb=" N LEU S 69 " --> pdb=" O ASP S 65 " (cutoff:3.500A) removed outlier: 5.768A 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: 3.962A pdb=" N LYS T 9 " --> pdb=" O GLU T 5 " (cutoff:3.500A) removed outlier: 4.472A 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: 4.120A pdb=" N VAL U 69 " --> pdb=" O GLN U 65 " (cutoff:3.500A) removed outlier: 5.165A 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: 3.767A pdb=" N ALA V 23 " --> pdb=" O ARG V 19 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N ASN V 24 " --> pdb=" O LEU V 20 " (cutoff:3.500A) Processing helix chain 'V' and resid 43 through 52 removed outlier: 4.264A pdb=" N VAL V 47 " --> pdb=" O ASP V 43 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N ALA V 52 " --> pdb=" O MET V 48 " (cutoff:3.500A) Processing helix chain 'V' and resid 53 through 59 removed outlier: 4.305A pdb=" N TYR V 57 " --> pdb=" O LYS V 53 " (cutoff:3.500A) Processing helix chain 'X' and resid 51 through 61 Processing helix chain 'X' and resid 62 through 74 Processing helix chain 'Y' and resid 1 through 7 removed outlier: 4.519A pdb=" N LEU Y 6 " --> pdb=" O LYS Y 2 " (cutoff:3.500A) removed outlier: 5.002A 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: 4.064A pdb=" N LYS Y 44 " --> pdb=" O SER Y 40 " (cutoff:3.500A) removed outlier: 4.950A 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: 3.522A pdb=" N VAL Z 50 " --> pdb=" O MET Z 46 " (cutoff:3.500A) Processing helix chain '0' and resid 8 through 20 removed outlier: 4.817A pdb=" N HIS 0 18 " --> pdb=" O MET 0 14 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N ASP 0 19 " --> pdb=" O ARG 0 15 " (cutoff:3.500A) removed outlier: 4.087A 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: 3.652A pdb=" N ARG 2 21 " --> pdb=" O GLY 2 17 " (cutoff:3.500A) removed outlier: 4.258A 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: 3.775A pdb=" N LYS 3 11 " --> pdb=" O ARG 3 7 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ARG 3 12 " --> pdb=" O GLY 3 8 " (cutoff:3.500A) Processing helix chain '3' and resid 36 through 45 removed outlier: 3.929A 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: 4.557A pdb=" N GLY 3 55 " --> pdb=" O LYS 3 51 " (cutoff:3.500A) removed outlier: 5.155A 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: 3.636A pdb=" N ASP 5 7 " --> pdb=" O LEU 5 3 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LYS 5 20 " --> pdb=" O SER 5 16 " (cutoff:3.500A) Processing helix chain '5' and resid 33 through 48 removed outlier: 4.596A pdb=" N ARG 5 42 " --> pdb=" O MET 5 38 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA 5 48 " --> pdb=" O ALA 5 44 " (cutoff:3.500A) Processing helix chain '5' and resid 62 through 68 removed outlier: 4.081A pdb=" N GLY 5 66 " --> pdb=" O ARG 5 62 " (cutoff:3.500A) removed outlier: 3.720A 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: 4.459A pdb=" N ALA 5 75 " --> pdb=" O CYS 5 71 " (cutoff:3.500A) removed outlier: 4.970A 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: 3.882A pdb=" N GLU 5 98 " --> pdb=" O ARG 5 94 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N PHE 5 99 " --> pdb=" O LEU 5 95 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ALA 5 100 " --> pdb=" O PHE 5 96 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ALA 5 104 " --> pdb=" O ALA 5 100 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N LYS 5 105 " --> pdb=" O LYS 5 101 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N PHE 5 106 " --> pdb=" O ALA 5 102 " (cutoff:3.500A) Processing helix chain '5' and resid 109 through 114 removed outlier: 6.553A pdb=" N ALA 5 112 " --> pdb=" O LYS 5 109 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLU 5 114 " --> pdb=" O ALA 5 111 " (cutoff:3.500A) Processing helix chain 'b' and resid 42 through 63 removed outlier: 3.703A 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: 4.504A pdb=" N SER b 85 " --> pdb=" O ASP b 81 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N CYS b 86 " --> pdb=" O ALA b 82 " (cutoff:3.500A) Processing helix chain 'b' and resid 102 through 123 removed outlier: 3.889A pdb=" N VAL b 106 " --> pdb=" O ASN b 102 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLN b 108 " --> pdb=" O LYS b 104 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLN b 121 " --> pdb=" O GLU b 117 " (cutoff:3.500A) removed outlier: 3.879A 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: 4.118A pdb=" N ILE b 172 " --> pdb=" O GLU b 168 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASN b 177 " --> pdb=" O LYS b 173 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N LEU b 178 " --> pdb=" O GLU b 174 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N GLY b 179 " --> pdb=" O ALA b 175 " (cutoff:3.500A) Processing helix chain 'b' and resid 205 through 225 removed outlier: 3.796A pdb=" N VAL b 209 " --> pdb=" O ALA b 205 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N GLY b 223 " --> pdb=" O THR b 219 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ARG b 224 " --> pdb=" O VAL b 220 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N SER b 225 " --> pdb=" O ARG b 221 " (cutoff:3.500A) Processing helix chain 'c' and resid 5 through 11 removed outlier: 3.774A pdb=" N ARG c 10 " --> pdb=" O PRO c 6 " (cutoff:3.500A) Processing helix chain 'c' and resid 24 through 47 removed outlier: 5.372A pdb=" N ALA c 29 " --> pdb=" O THR c 25 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N ASP c 30 " --> pdb=" O LYS c 26 " (cutoff:3.500A) Processing helix chain 'c' and resid 71 through 77 removed outlier: 3.714A pdb=" N VAL c 75 " --> pdb=" O ARG c 71 " (cutoff:3.500A) Processing helix chain 'c' and resid 80 through 95 removed outlier: 3.715A pdb=" N GLU c 84 " --> pdb=" O GLY c 80 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N ILE c 93 " --> pdb=" O VAL c 89 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLY c 95 " --> pdb=" O ALA c 91 " (cutoff:3.500A) Processing helix chain 'c' and resid 111 through 126 removed outlier: 3.552A pdb=" N ARG c 125 " --> pdb=" O SER c 121 " (cutoff:3.500A) removed outlier: 3.854A 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: 3.575A pdb=" N LEU d 10 " --> pdb=" O PRO d 6 " (cutoff:3.500A) removed outlier: 4.083A 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: 3.739A pdb=" N ARG d 80 " --> pdb=" O LYS d 76 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LEU d 81 " --> pdb=" O GLU d 77 " (cutoff:3.500A) removed outlier: 5.685A pdb=" N LYS d 82 " --> pdb=" O ALA d 78 " (cutoff:3.500A) Processing helix chain 'd' and resid 84 through 96 removed outlier: 3.567A pdb=" N LEU d 90 " --> pdb=" O GLY d 86 " (cutoff:3.500A) removed outlier: 3.742A 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: 4.369A pdb=" N LYS d 120 " --> pdb=" O LEU d 116 " (cutoff:3.500A) Processing helix chain 'd' and resid 151 through 165 removed outlier: 6.387A pdb=" N LYS d 155 " --> pdb=" O GLN d 151 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N ALA d 157 " --> pdb=" O ARG d 153 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLU d 159 " --> pdb=" O LYS d 155 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LEU d 160 " --> pdb=" O ALA d 156 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ALA d 161 " --> pdb=" O ALA d 157 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N GLU d 162 " --> pdb=" O LEU d 158 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLN d 163 " --> pdb=" O GLU d 159 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N GLU d 165 " --> pdb=" O ALA d 161 " (cutoff:3.500A) Processing helix chain 'd' and resid 195 through 205 removed outlier: 4.253A pdb=" N ILE d 199 " --> pdb=" O ASN d 195 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LYS d 205 " --> pdb=" O GLU d 201 " (cutoff:3.500A) Processing helix chain 'e' and resid 54 through 70 removed outlier: 4.056A pdb=" N GLU e 64 " --> pdb=" O GLN e 60 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LYS e 65 " --> pdb=" O LYS e 61 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N MET e 70 " --> pdb=" O ALA e 66 " (cutoff:3.500A) Processing helix chain 'e' and resid 108 through 118 removed outlier: 6.319A pdb=" N ALA e 112 " --> pdb=" O GLY e 108 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N VAL e 113 " --> pdb=" O ALA e 109 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N VAL e 116 " --> pdb=" O ALA e 112 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ALA e 117 " --> pdb=" O VAL e 113 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLY e 118 " --> pdb=" O LEU e 114 " (cutoff:3.500A) Processing helix chain 'e' and resid 131 through 147 removed outlier: 5.509A pdb=" N ASN e 147 " --> pdb=" O LEU e 143 " (cutoff:3.500A) Processing helix chain 'e' and resid 148 through 156 removed outlier: 3.552A pdb=" N ALA e 153 " --> pdb=" O PRO e 149 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ALA e 154 " --> pdb=" O GLU e 150 " (cutoff:3.500A) removed outlier: 4.124A 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: 4.268A pdb=" N GLN f 17 " --> pdb=" O ASP f 13 " (cutoff:3.500A) removed outlier: 3.668A 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: 4.042A pdb=" N ASN f 81 " --> pdb=" O THR f 77 " (cutoff:3.500A) Processing helix chain 'g' and resid 19 through 30 removed outlier: 3.503A pdb=" N ALA g 23 " --> pdb=" O SER g 19 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N LEU g 29 " --> pdb=" O PHE g 25 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N MET g 30 " --> pdb=" O VAL g 26 " (cutoff:3.500A) Processing helix chain 'g' and resid 34 through 54 removed outlier: 3.848A pdb=" N ALA g 38 " --> pdb=" O LYS g 34 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG g 52 " --> pdb=" O THR g 48 " (cutoff:3.500A) Processing helix chain 'g' and resid 56 through 69 removed outlier: 3.761A pdb=" N PHE g 61 " --> pdb=" O GLU g 57 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU g 65 " --> pdb=" O PHE g 61 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU g 66 " --> pdb=" O GLU g 62 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N ASN g 67 " --> pdb=" O VAL g 63 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N VAL g 68 " --> pdb=" O ALA g 64 " (cutoff:3.500A) Processing helix chain 'g' and resid 91 through 111 removed outlier: 3.647A pdb=" N ALA g 97 " --> pdb=" O VAL g 93 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS g 109 " --> pdb=" O GLU g 105 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N ARG g 110 " --> pdb=" O ALA g 106 " (cutoff:3.500A) removed outlier: 6.055A pdb=" N GLY g 111 " --> pdb=" O ALA g 107 " (cutoff:3.500A) Processing helix chain 'g' and resid 114 through 129 removed outlier: 3.876A pdb=" N GLU g 128 " --> pdb=" O SER g 124 " (cutoff:3.500A) Processing helix chain 'g' and resid 131 through 148 removed outlier: 3.801A pdb=" N LYS g 135 " --> pdb=" O GLY g 131 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLU g 145 " --> pdb=" O HIS g 141 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N ALA g 146 " --> pdb=" O ARG g 142 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N ASN g 147 " --> pdb=" O MET g 143 " (cutoff:3.500A) removed outlier: 5.825A pdb=" N LYS g 148 " --> pdb=" O ALA g 144 " (cutoff:3.500A) Processing helix chain 'h' and resid 4 through 20 Processing helix chain 'h' and resid 29 through 43 Processing helix chain 'h' and resid 111 through 119 removed outlier: 3.692A pdb=" N GLN h 117 " --> pdb=" O ARG h 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 38 removed outlier: 3.778A 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: 5.512A pdb=" N LEU i 53 " --> pdb=" O GLN i 49 " (cutoff:3.500A) removed outlier: 5.209A pdb=" N VAL i 54 " --> pdb=" O PRO i 50 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ASP i 55 " --> pdb=" O LEU i 51 " (cutoff:3.500A) Processing helix chain 'i' and resid 70 through 87 removed outlier: 5.831A pdb=" N MET i 87 " --> pdb=" O THR i 83 " (cutoff:3.500A) Processing helix chain 'i' and resid 92 through 101 removed outlier: 4.734A pdb=" N GLU i 96 " --> pdb=" O SER i 92 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LYS i 99 " --> pdb=" O SER i 95 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ALA i 100 " --> pdb=" O GLU i 96 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N GLY i 101 " --> pdb=" O LEU i 97 " (cutoff:3.500A) Processing helix chain 'j' and resid 14 through 31 removed outlier: 5.259A pdb=" N GLN j 20 " --> pdb=" O ARG j 16 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ALA j 29 " --> pdb=" O ILE j 25 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ARG j 31 " --> pdb=" O GLU j 27 " (cutoff:3.500A) Processing helix chain 'j' and resid 80 through 90 removed outlier: 3.816A pdb=" N ASP j 85 " --> pdb=" O GLU j 81 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ALA j 86 " --> pdb=" O LYS j 82 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N MET j 88 " --> pdb=" O VAL j 84 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N ARG j 89 " --> pdb=" O ASP j 85 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N LEU j 90 " --> pdb=" O ALA j 86 " (cutoff:3.500A) Processing helix chain 'k' and resid 45 through 50 removed outlier: 4.335A pdb=" N GLY k 50 " --> pdb=" O ALA k 46 " (cutoff:3.500A) Processing helix chain 'k' and resid 53 through 59 removed outlier: 4.348A pdb=" N SER k 57 " --> pdb=" O GLY k 53 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N THR k 58 " --> pdb=" O SER k 54 " (cutoff:3.500A) Proline residue: k 59 - end of helix No H-bonds generated for 'chain 'k' and resid 53 through 59' Processing helix chain 'k' and resid 60 through 72 removed outlier: 3.509A pdb=" N ASP k 71 " --> pdb=" O GLU k 67 " (cutoff:3.500A) removed outlier: 5.476A pdb=" N ALA k 72 " --> pdb=" O ARG k 68 " (cutoff:3.500A) Processing helix chain 'k' and resid 91 through 103 removed outlier: 5.584A pdb=" N THR k 95 " --> pdb=" O GLY k 91 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N ILE k 96 " --> pdb=" O ARG k 92 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N ARG k 97 " --> pdb=" O GLU k 93 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ALA k 98 " --> pdb=" O SER k 94 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN k 100 " --> pdb=" O ILE k 96 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA k 102 " --> pdb=" O ALA k 98 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N GLY k 103 " --> pdb=" O LEU k 99 " (cutoff:3.500A) Processing helix chain 'l' and resid 2 through 10 removed outlier: 3.550A 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: 4.943A pdb=" N TYR l 116 " --> pdb=" O ALA l 112 " (cutoff:3.500A) removed outlier: 4.102A 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: 3.804A pdb=" N SER m 20 " --> pdb=" O ILE m 16 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ILE m 21 " --> pdb=" O ALA m 17 " (cutoff:3.500A) Processing helix chain 'm' and resid 25 through 37 removed outlier: 4.268A pdb=" N SER m 29 " --> pdb=" O GLY m 25 " (cutoff:3.500A) Processing helix chain 'm' and resid 43 through 48 removed outlier: 5.132A pdb=" N SER m 48 " --> pdb=" O ILE m 44 " (cutoff:3.500A) Processing helix chain 'm' and resid 49 through 63 removed outlier: 4.531A pdb=" N THR m 54 " --> pdb=" O GLY m 50 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA m 60 " --> pdb=" O ARG m 56 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N LYS m 61 " --> pdb=" O ASP m 57 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N PHE m 62 " --> pdb=" O GLU m 58 " (cutoff:3.500A) removed outlier: 5.417A pdb=" N VAL m 63 " --> pdb=" O VAL m 59 " (cutoff:3.500A) Processing helix chain 'm' and resid 65 through 83 Processing helix chain 'm' and resid 84 through 93 Processing helix chain 'm' and resid 105 through 110 removed outlier: 3.854A 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 23 through 28 removed outlier: 5.006A pdb=" N LYS n 27 " --> pdb=" O ARG n 23 " (cutoff:3.500A) Processing helix chain 'n' and resid 38 through 51 removed outlier: 3.730A pdb=" N TRP n 42 " --> pdb=" O ASP n 38 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N GLN n 49 " --> pdb=" O VAL n 45 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N THR n 50 " --> pdb=" O LEU n 46 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LEU n 51 " --> pdb=" O LYS n 47 " (cutoff:3.500A) Processing helix chain 'n' and resid 56 through 61 removed outlier: 4.186A pdb=" N GLN n 60 " --> pdb=" O SER n 56 " (cutoff:3.500A) removed outlier: 6.112A 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: 4.491A pdb=" N GLY o 40 " --> pdb=" O ASN o 36 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N HIS o 41 " --> pdb=" O HIS o 37 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N GLU o 44 " --> pdb=" O GLY o 40 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N HIS o 45 " --> pdb=" O HIS o 41 " (cutoff:3.500A) removed outlier: 5.713A 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: 3.743A pdb=" N ILE p 57 " --> pdb=" O ASP p 53 " (cutoff:3.500A) Processing helix chain 'p' and resid 68 through 79 removed outlier: 3.832A pdb=" N ASN p 79 " --> pdb=" O ILE p 75 " (cutoff:3.500A) Processing helix chain 'r' and resid 11 through 16 removed outlier: 4.688A pdb=" N GLU r 15 " --> pdb=" O ARG r 11 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N GLY r 16 " --> pdb=" O PHE r 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 11 through 16' Processing helix chain 'r' and resid 24 through 33 removed outlier: 3.564A pdb=" N LEU r 28 " --> pdb=" O ASP r 24 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N ASN r 30 " --> pdb=" O ALA r 26 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N TYR r 31 " --> pdb=" O THR r 27 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N ILE r 32 " --> pdb=" O LEU r 28 " (cutoff:3.500A) removed outlier: 5.518A pdb=" N THR r 33 " --> pdb=" O LYS r 29 " (cutoff:3.500A) Processing helix chain 'r' and resid 40 through 45 removed outlier: 3.863A pdb=" N THR r 44 " --> pdb=" O PRO r 40 " (cutoff:3.500A) removed outlier: 3.844A 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: 3.503A 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: 4.518A pdb=" N PHE s 73 " --> pdb=" O LYS s 69 " (cutoff:3.500A) removed outlier: 4.006A 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: 3.840A pdb=" N ILE t 11 " --> pdb=" O LYS t 7 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS t 18 " --> pdb=" O GLU t 14 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N HIS t 19 " --> pdb=" O LYS t 15 " (cutoff:3.500A) removed outlier: 4.446A 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: 4.086A pdb=" N GLY t 64 " --> pdb=" O GLN t 60 " (cutoff:3.500A) Processing helix chain 't' and resid 67 through 86 removed outlier: 6.336A pdb=" N ALA t 71 " --> pdb=" O HIS t 67 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N ALA t 72 " --> pdb=" O LYS t 68 " (cutoff:3.500A) Processing helix chain 'u' and resid 16 through 23 removed outlier: 4.198A pdb=" N ARG u 20 " --> pdb=" O ARG u 16 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N CYS u 22 " --> pdb=" O PHE u 18 " (cutoff:3.500A) Processing helix chain 'u' and resid 26 through 34 removed outlier: 5.138A pdb=" N GLU u 30 " --> pdb=" O GLY u 26 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL u 31 " --> pdb=" O VAL u 27 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N ARG u 33 " --> pdb=" O ALA u 29 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N ARG u 34 " --> pdb=" O GLU u 30 " (cutoff:3.500A) Processing helix chain 'u' and resid 38 through 61 removed outlier: 3.748A pdb=" N THR u 42 " --> pdb=" O GLU u 38 " (cutoff:3.500A) Processing helix chain 'v' and resid 104 through 109 removed outlier: 3.957A pdb=" N GLU v 108 " --> pdb=" O ASP v 104 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ARG v 109 " --> pdb=" O PRO v 105 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 104 through 109' Processing helix chain 'v' and resid 121 through 143 removed outlier: 3.630A pdb=" N ALA v 141 " --> pdb=" O ARG v 137 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N ARG v 142 " --> pdb=" O TYR v 138 " (cutoff:3.500A) Processing helix chain 'v' and resid 171 through 179 removed outlier: 3.924A pdb=" N LEU v 175 " --> pdb=" O VAL v 171 " (cutoff:3.500A) Processing helix chain 'v' and resid 218 through 223 removed outlier: 3.882A pdb=" N LEU v 222 " --> pdb=" O ASN v 218 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N ARG v 223 " --> pdb=" O PRO v 219 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 218 through 223' Processing helix chain 'v' and resid 234 through 240 removed outlier: 3.679A pdb=" N ASN v 238 " --> pdb=" O ALA v 234 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N THR v 239 " --> pdb=" O GLN v 235 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N THR v 240 " --> pdb=" O HIS v 236 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 234 through 240' Processing helix chain 'v' and resid 262 through 299 removed outlier: 3.835A pdb=" N ASN v 266 " --> pdb=" O SER v 262 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLY v 299 " --> pdb=" O ARG v 295 " (cutoff:3.500A) Processing helix chain 'v' and resid 328 through 335 removed outlier: 5.259A pdb=" N VAL v 332 " --> pdb=" O ARG v 328 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY v 335 " --> pdb=" O GLU v 331 " (cutoff:3.500A) Processing helix chain 'v' and resid 337 through 351 removed outlier: 4.516A pdb=" N ILE v 341 " --> pdb=" O LEU v 337 " (cutoff:3.500A) Proline residue: v 343 - end of helix removed outlier: 3.757A pdb=" N ALA v 350 " --> pdb=" O GLN v 346 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ASP v 351 " --> pdb=" O GLU v 347 " (cutoff:3.500A) Processing helix chain 'w' and resid 4 through 14 removed outlier: 3.563A pdb=" N GLN w 8 " --> pdb=" O SER w 4 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS w 12 " --> pdb=" O GLN w 8 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ARG w 13 " --> pdb=" O GLU w 9 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N ARG w 14 " --> pdb=" O VAL w 10 " (cutoff:3.500A) Processing helix chain 'w' and resid 25 through 38 removed outlier: 3.952A pdb=" N GLN w 38 " --> pdb=" O LEU w 34 " (cutoff:3.500A) Processing helix chain 'w' and resid 97 through 107 removed outlier: 4.789A pdb=" N ARG w 101 " --> pdb=" O GLU w 97 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N THR w 104 " --> pdb=" O TYR w 100 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ALA w 105 " --> pdb=" O ARG w 101 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N VAL w 106 " --> pdb=" O THR w 102 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N ASP w 107 " --> pdb=" O LEU w 103 " (cutoff:3.500A) Processing helix chain 'w' and resid 120 through 134 removed outlier: 4.412A pdb=" N LEU w 132 " --> pdb=" O GLU w 128 " (cutoff:3.500A) removed outlier: 4.548A 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: 4.316A pdb=" N PHE w 246 " --> pdb=" O ASP w 242 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N LEU w 247 " --> pdb=" O LYS w 243 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N ALA w 248 " --> pdb=" O GLU w 244 " (cutoff:3.500A) Processing helix chain 'w' and resid 262 through 275 removed outlier: 5.487A pdb=" N ASP w 266 " --> pdb=" O ASN w 262 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N HIS w 267 " --> pdb=" O PHE w 263 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N MET w 268 " --> pdb=" O GLY w 264 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LEU w 269 " --> pdb=" O VAL w 265 " (cutoff:3.500A) removed outlier: 5.162A pdb=" N ASP w 270 " --> pdb=" O ASP w 266 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N GLY w 271 " --> pdb=" O HIS w 267 " (cutoff:3.500A) Processing helix chain 'w' and resid 409 through 421 removed outlier: 3.574A pdb=" N LEU w 416 " --> pdb=" O LEU w 412 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N VAL w 417 " --> pdb=" O LEU w 413 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLU w 421 " --> pdb=" O VAL w 417 " (cutoff:3.500A) Processing helix chain 'w' and resid 445 through 454 removed outlier: 3.585A pdb=" N VAL w 449 " --> pdb=" O GLN w 445 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LEU w 453 " --> pdb=" O VAL w 449 " (cutoff:3.500A) removed outlier: 5.237A pdb=" N LYS w 454 " --> pdb=" O VAL w 450 " (cutoff:3.500A) Processing helix chain 'w' and resid 479 through 490 removed outlier: 6.997A pdb=" N GLU w 483 " --> pdb=" O ALA w 479 " (cutoff:3.500A) removed outlier: 6.046A pdb=" N GLU w 484 " --> pdb=" O LYS w 480 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N PHE w 485 " --> pdb=" O LYS w 481 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ASN w 489 " --> pdb=" O PHE w 485 " (cutoff:3.500A) Processing helix chain 'w' and resid 507 through 518 removed outlier: 3.513A pdb=" N LEU w 511 " --> pdb=" O SER w 507 " (cutoff:3.500A) removed outlier: 3.732A 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: 6.853A pdb=" N LEU C 92 " --> pdb=" O GLU C 78 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ILE C 73 " --> pdb=" O SER C 117 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N SER C 117 " --> pdb=" O ILE C 73 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASP C 113 " --> pdb=" O VAL C 77 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'C' and resid 161 through 164 removed outlier: 3.505A pdb=" N GLN C 162 " --> pdb=" O ARG C 174 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N THR C 172 " --> pdb=" O VAL C 164 " (cutoff:3.500A) removed outlier: 4.470A 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: 5.651A pdb=" N ASN C 89 " --> pdb=" O ALA C 105 " (cutoff:3.500A) removed outlier: 4.713A 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: 4.335A 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: 4.559A pdb=" N VAL D 20 " --> pdb=" O THR D 16 " (cutoff:3.500A) removed outlier: 3.748A 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: 3.882A pdb=" N LEU D 40 " --> pdb=" O TYR D 45 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N TYR D 45 " --> pdb=" O LEU D 40 " (cutoff:3.500A) removed outlier: 6.541A 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: 5.667A pdb=" N ARG E 117 " --> pdb=" O ASP E 184 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL E 187 " --> pdb=" O LEU E 147 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE E 149 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 4.081A 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: 3.539A pdb=" N LEU F 90 " --> pdb=" O ILE F 33 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE F 33 " --> pdb=" O LEU F 90 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS F 32 " --> pdb=" O THR F 156 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ASN F 36 " --> pdb=" O ASP F 152 " (cutoff:3.500A) removed outlier: 3.607A 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 81 through 88 removed outlier: 5.614A pdb=" N THR G 128 " --> pdb=" O LEU G 88 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'G' and resid 93 through 97 removed outlier: 3.707A pdb=" N ALA G 96 " --> pdb=" O ASN G 103 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'H' and resid 2 through 5 removed outlier: 5.203A pdb=" N GLN H 2 " --> pdb=" O ALA H 39 " (cutoff:3.500A) removed outlier: 3.783A 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: 7.071A 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: 3.792A 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: 3.588A pdb=" N THR K 6 " --> pdb=" O CYS K 21 " (cutoff:3.500A) removed outlier: 5.961A pdb=" N ASN K 82 " --> pdb=" O MET K 7 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'L' and resid 88 through 91 Processing sheet with id= 18, first strand: chain 'M' and resid 62 through 65 removed outlier: 3.922A pdb=" N TYR M 103 " --> pdb=" O LEU M 33 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N MET M 105 " --> pdb=" O PHE M 31 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N PHE M 31 " --> pdb=" O MET M 105 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N LEU M 33 " --> pdb=" O LEU M 102 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'M' and resid 71 through 74 removed outlier: 3.982A pdb=" N LYS M 71 " --> pdb=" O VAL M 93 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'M' and resid 30 through 36 removed outlier: 6.849A pdb=" N SER M 30 " --> pdb=" O LYS M 133 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS M 34 " --> pdb=" O THR M 129 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N LYS M 127 " --> pdb=" O VAL M 36 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'N' and resid 33 through 37 removed outlier: 4.627A pdb=" N MET N 110 " --> pdb=" O CYS N 100 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'O' and resid 49 through 52 removed outlier: 3.858A pdb=" N ARG O 25 " --> pdb=" O ILE O 40 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N VAL O 28 " --> pdb=" O ASP O 93 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'P' and resid 37 through 44 removed outlier: 6.441A pdb=" N THR P 24 " --> pdb=" O LYS P 86 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'P' and resid 56 through 63 removed outlier: 7.969A pdb=" N SER P 56 " --> pdb=" O THR P 75 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ARG P 71 " --> pdb=" O VAL P 60 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'R' and resid 11 through 15 removed outlier: 3.925A pdb=" N TYR R 2 " --> pdb=" O ALA R 42 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'R' and resid 19 through 24 removed outlier: 4.254A pdb=" N LYS R 24 " --> pdb=" O TRP R 92 " (cutoff:3.500A) removed outlier: 8.372A pdb=" N TRP R 92 " --> pdb=" O LYS R 24 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N ASP R 95 " --> pdb=" O VAL R 64 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N LYS R 60 " --> pdb=" O THR R 99 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'R' and resid 57 through 60 No H-bonds generated for sheet with id= 27 Processing sheet with id= 28, first strand: chain 'R' and resid 68 through 78 No H-bonds generated for sheet with id= 28 Processing sheet with id= 29, first strand: chain 'S' and resid 4 through 8 removed outlier: 5.095A pdb=" N THR S 100 " --> pdb=" O GLY S 79 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'T' and resid 12 through 15 removed outlier: 3.590A pdb=" N ALA T 13 " --> pdb=" O LYS T 33 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N VAL T 31 " --> pdb=" O HIS T 15 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N LYS T 81 " --> pdb=" O VAL T 34 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N TRP T 80 " --> pdb=" O VAL T 63 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'U' and resid 39 through 44 No H-bonds generated for sheet with id= 31 Processing sheet with id= 32, first strand: chain 'U' and resid 81 through 85 removed outlier: 5.679A pdb=" N ARG U 81 " --> pdb=" O LYS U 96 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'V' and resid 69 through 72 removed outlier: 3.717A pdb=" N ARG V 9 " --> pdb=" O ALA V 39 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ALA V 39 " --> pdb=" O ARG V 9 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ILE V 89 " --> pdb=" O PRO V 27 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'W' and resid 41 through 44 removed outlier: 6.782A pdb=" N ILE W 78 " --> pdb=" O GLY W 44 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'W' and resid 46 through 50 removed outlier: 7.079A pdb=" N ASN W 46 " --> pdb=" O LYS W 58 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N THR W 54 " --> pdb=" O GLY W 50 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'X' and resid 11 through 18 removed outlier: 4.103A pdb=" N THR X 24 " --> pdb=" O ASN X 16 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N SER X 18 " --> pdb=" O ASN X 22 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N ASN X 22 " --> pdb=" O SER X 18 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'X' and resid 33 through 39 Processing sheet with id= 38, first strand: chain 'Z' and resid 33 through 39 removed outlier: 4.365A pdb=" N HIS Z 33 " --> pdb=" O GLN Z 8 " (cutoff:3.500A) removed outlier: 5.441A pdb=" N LYS Z 2 " --> pdb=" O ASP Z 39 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LYS Z 5 " --> pdb=" O GLU Z 57 " (cutoff:3.500A) removed outlier: 7.703A pdb=" N MET Z 53 " --> pdb=" O THR Z 9 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain '1' and resid 7 through 11 Processing sheet with id= 40, first strand: chain '1' and resid 33 through 36 removed outlier: 6.562A pdb=" N LEU 1 33 " --> pdb=" O GLU 1 50 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU 1 50 " --> pdb=" O LEU 1 33 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain '3' and resid 21 through 24 No H-bonds generated for sheet with id= 41 Processing sheet with id= 42, first strand: chain '4' and resid 14 through 19 removed outlier: 6.059A pdb=" N ILE 4 23 " --> pdb=" O GLN 4 37 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLN 4 37 " --> pdb=" O ILE 4 23 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'b' and resid 29 through 33 removed outlier: 7.584A pdb=" N PHE b 29 " --> pdb=" O ASN b 41 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N ASN b 41 " --> pdb=" O PHE b 29 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N VAL b 37 " --> pdb=" O ALA b 33 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'b' and resid 66 through 70 removed outlier: 3.662A pdb=" N LEU b 160 " --> pdb=" O PRO b 181 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N PHE b 183 " --> pdb=" O LEU b 160 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N VAL b 162 " --> pdb=" O PHE b 183 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N PHE b 197 " --> pdb=" O VAL b 182 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA b 184 " --> pdb=" O PHE b 197 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'c' and resid 53 through 58 removed outlier: 3.773A pdb=" N VAL c 65 " --> pdb=" O GLN c 99 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'c' and resid 164 through 169 removed outlier: 3.800A pdb=" N GLY c 147 " --> pdb=" O PHE c 202 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLY c 193 " --> pdb=" O THR c 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N VAL c 199 " --> pdb=" O ASN c 184 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN c 184 " --> pdb=" O VAL c 199 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N ASP c 180 " --> pdb=" O LYS c 203 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'd' and resid 139 through 143 removed outlier: 3.962A pdb=" N ASP d 140 " --> pdb=" O PHE d 181 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N GLU d 178 " --> pdb=" O ASP d 173 " (cutoff:3.500A) removed outlier: 7.414A pdb=" N TRP d 169 " --> pdb=" O LYS d 182 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'e' and resid 16 through 23 removed outlier: 3.922A pdb=" N ALA e 16 " --> pdb=" O LEU e 35 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N ILE e 29 " --> pdb=" O LYS e 22 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N GLY e 50 " --> pdb=" O ALA e 34 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'e' and resid 93 through 97 Processing sheet with id= 50, first strand: chain 'f' and resid 43 through 47 removed outlier: 6.270A pdb=" N LEU f 47 " --> pdb=" O HIS f 55 " (cutoff:3.500A) removed outlier: 8.047A pdb=" N HIS f 55 " --> pdb=" O LEU f 47 " (cutoff:3.500A) removed outlier: 5.942A pdb=" N ILE f 6 " --> pdb=" O MET f 62 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N HIS f 3 " --> pdb=" O THR f 92 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLU f 5 " --> pdb=" O MET f 90 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ARG f 86 " --> pdb=" O MET f 9 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'g' and resid 72 through 76 No H-bonds generated for sheet with id= 51 Processing sheet with id= 52, first strand: chain 'h' and resid 22 through 27 removed outlier: 6.897A pdb=" N ALA h 22 " --> pdb=" O LEU h 62 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N GLU h 51 " --> pdb=" O GLU h 57 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLU h 59 " --> pdb=" O LYS h 49 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'h' and resid 73 through 76 removed outlier: 3.604A pdb=" N ILE h 100 " --> pdb=" O VAL h 128 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'i' and resid 4 through 10 removed outlier: 4.572A pdb=" N GLY i 9 " --> pdb=" O ALA i 16 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N LYS i 26 " --> pdb=" O LEU i 60 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU i 62 " --> pdb=" O LYS i 26 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'j' and resid 42 through 52 removed outlier: 5.178A pdb=" N LEU j 71 " --> pdb=" O PRO j 43 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ILE j 8 " --> pdb=" O VAL j 74 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'k' and resid 29 through 34 Processing sheet with id= 57, first strand: chain 'l' and resid 35 through 40 removed outlier: 4.554A pdb=" N ARG l 35 " --> pdb=" O ARG l 53 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N LYS l 50 " --> pdb=" O ILE l 66 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N PHE l 60 " --> pdb=" O LEU l 56 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'l' and resid 80 through 84 removed outlier: 4.995A pdb=" N LEU l 80 " --> pdb=" O VAL l 97 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N ARG l 93 " --> pdb=" O GLY l 84 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'p' and resid 4 through 10 removed outlier: 5.767A pdb=" N GLN p 18 " --> pdb=" O ALA p 7 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'q' and resid 6 through 10 removed outlier: 3.864A pdb=" N GLY q 9 " --> pdb=" O VAL q 58 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N GLU q 59 " --> pdb=" O VAL q 75 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'q' and resid 18 through 29 removed outlier: 5.754A pdb=" N LYS q 18 " --> pdb=" O ASP q 47 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASP q 47 " --> pdb=" O LYS q 18 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 's' and resid 29 through 33 removed outlier: 4.064A pdb=" N LEU s 30 " --> pdb=" O THR s 47 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N HIS s 51 " --> pdb=" O THR s 32 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE s 48 " --> pdb=" O VAL s 59 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'v' and resid 145 through 148 removed outlier: 3.897A pdb=" N ARG v 145 " --> pdb=" O CYS v 167 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N CYS v 167 " --> pdb=" O ARG v 145 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LYS v 165 " --> pdb=" O GLU v 147 " (cutoff:3.500A) removed outlier: 7.300A pdb=" N LYS v 160 " --> pdb=" O ALA v 117 " (cutoff:3.500A) removed outlier: 7.723A pdb=" N ASN v 110 " --> pdb=" O GLU v 208 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU v 208 " --> pdb=" O ASN v 110 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N THR v 318 " --> pdb=" O THR v 309 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'v' and resid 224 through 228 removed outlier: 4.114A pdb=" N ILE v 253 " --> pdb=" O HIS v 248 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'w' and resid 16 through 20 removed outlier: 5.172A pdb=" N ALA w 17 " --> pdb=" O CYS w 108 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N LEU w 110 " --> pdb=" O ALA w 17 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ILE w 113 " --> pdb=" O PHE w 140 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'w' and resid 72 through 76 removed outlier: 4.029A pdb=" N SER w 73 " --> pdb=" O ASP w 88 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N MET w 75 " --> pdb=" O LEU w 86 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'w' and resid 180 through 185 removed outlier: 6.342A pdb=" N LYS w 180 " --> pdb=" O TYR w 193 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLU w 189 " --> pdb=" O HIS w 184 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'w' and resid 281 through 284 removed outlier: 3.760A pdb=" N ARG w 282 " --> pdb=" O VAL w 289 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ARG w 287 " --> pdb=" O THR w 284 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'w' and resid 330 through 334 Processing sheet with id= 70, first strand: chain 'w' and resid 424 through 429 removed outlier: 8.824A pdb=" N ALA w 424 " --> pdb=" O VAL w 441 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL w 441 " --> pdb=" O ALA w 424 " (cutoff:3.500A) 1842 hydrogen bonds defined for protein. 5460 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3641 hydrogen bonds 5788 hydrogen bond angles 0 basepair planarities 1434 basepair parallelities 2553 stacking parallelities Total time for adding SS restraints: 246.22 Time building geometry restraints manager: 66.68 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.39: 59528 1.39 - 1.58: 95029 1.58 - 1.77: 9280 1.77 - 1.96: 318 1.96 - 2.14: 1 Bond restraints: 164156 Sorted by residual: bond pdb=" C GLN v 288 " pdb=" N ALA v 289 " ideal model delta sigma weight residual 1.335 2.145 -0.810 1.38e-02 5.25e+03 3.44e+03 bond pdb=" C CYS v 257 " pdb=" N GLN v 258 " ideal model delta sigma weight residual 1.332 1.687 -0.355 1.40e-02 5.10e+03 6.42e+02 bond pdb=" C PRO z 5 " pdb=" N VAL z 6 " ideal model delta sigma weight residual 1.329 1.597 -0.268 1.18e-02 7.18e+03 5.14e+02 bond pdb=" C3B GCP w 601 " pdb=" PB GCP w 601 " ideal model delta sigma weight residual 1.807 1.640 0.167 2.00e-02 2.50e+03 7.01e+01 bond pdb=" C3B GCP w 601 " pdb=" PG GCP w 601 " ideal model delta sigma weight residual 1.871 1.708 0.163 2.00e-02 2.50e+03 6.62e+01 ... (remaining 164151 not shown) Histogram of bond angle deviations from ideal: 77.11 - 89.95: 1 89.95 - 102.78: 7641 102.78 - 115.62: 130870 115.62 - 128.45: 99840 128.45 - 141.28: 6300 Bond angle restraints: 244652 Sorted by residual: angle pdb=" O CYS v 257 " pdb=" C CYS v 257 " pdb=" N GLN v 258 " ideal model delta sigma weight residual 122.21 77.11 45.10 1.24e+00 6.50e-01 1.32e+03 angle pdb=" N ARG w 399 " pdb=" CA ARG w 399 " pdb=" C ARG w 399 " ideal model delta sigma weight residual 111.07 136.52 -25.45 1.07e+00 8.73e-01 5.66e+02 angle pdb=" C PRO z 5 " pdb=" N VAL z 6 " pdb=" CA VAL z 6 " ideal model delta sigma weight residual 121.65 99.22 22.43 1.48e+00 4.57e-01 2.30e+02 angle pdb=" N THR w 470 " pdb=" CA THR w 470 " pdb=" C THR w 470 " ideal model delta sigma weight residual 108.49 131.76 -23.27 1.65e+00 3.67e-01 1.99e+02 angle pdb=" N TYR v 172 " pdb=" CA TYR v 172 " pdb=" C TYR v 172 " ideal model delta sigma weight residual 111.28 124.15 -12.87 1.09e+00 8.42e-01 1.39e+02 ... (remaining 244647 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.98: 93220 35.98 - 71.96: 10456 71.96 - 107.94: 1227 107.94 - 143.91: 30 143.91 - 179.89: 41 Dihedral angle restraints: 104974 sinusoidal: 86035 harmonic: 18939 Sorted by residual: dihedral pdb=" CA LYS q 68 " pdb=" C LYS q 68 " pdb=" N THR q 69 " pdb=" CA THR q 69 " ideal model delta harmonic sigma weight residual -180.00 -119.05 -60.95 0 5.00e+00 4.00e-02 1.49e+02 dihedral pdb=" CA ASP G 46 " pdb=" C ASP G 46 " pdb=" N ASN G 47 " pdb=" CA ASN G 47 " ideal model delta harmonic sigma weight residual -180.00 -120.23 -59.77 0 5.00e+00 4.00e-02 1.43e+02 dihedral pdb=" CA ALA m 4 " pdb=" C ALA m 4 " pdb=" N GLY m 5 " pdb=" CA GLY m 5 " ideal model delta harmonic sigma weight residual 180.00 -121.37 -58.63 0 5.00e+00 4.00e-02 1.37e+02 ... (remaining 104971 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.134: 30815 0.134 - 0.268: 281 0.268 - 0.403: 34 0.403 - 0.537: 5 0.537 - 0.671: 2 Chirality restraints: 31137 Sorted by residual: chirality pdb=" CA THR w 470 " pdb=" N THR w 470 " pdb=" C THR w 470 " pdb=" CB THR w 470 " both_signs ideal model delta sigma weight residual False 2.53 1.86 0.67 2.00e-01 2.50e+01 1.13e+01 chirality pdb=" CA PHE w 77 " pdb=" N PHE w 77 " pdb=" C PHE w 77 " pdb=" CB PHE w 77 " both_signs ideal model delta sigma weight residual False 2.51 1.84 0.67 2.00e-01 2.50e+01 1.12e+01 chirality pdb=" CA ALA w 471 " pdb=" N ALA w 471 " pdb=" C ALA w 471 " pdb=" CB ALA w 471 " both_signs ideal model delta sigma weight residual False 2.48 1.95 0.53 2.00e-01 2.50e+01 7.07e+00 ... (remaining 31134 not shown) Planarity restraints: 13786 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA CYS v 257 " 0.178 2.00e-02 2.50e+03 2.65e-01 7.02e+02 pdb=" C CYS v 257 " -0.446 2.00e-02 2.50e+03 pdb=" O CYS v 257 " 0.217 2.00e-02 2.50e+03 pdb=" N GLN v 258 " 0.052 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PRO z 5 " -0.027 2.00e-02 2.50e+03 7.15e-02 5.11e+01 pdb=" C PRO z 5 " 0.122 2.00e-02 2.50e+03 pdb=" O PRO z 5 " -0.057 2.00e-02 2.50e+03 pdb=" N VAL z 6 " -0.038 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA v 141 " -0.025 2.00e-02 2.50e+03 5.19e-02 2.70e+01 pdb=" C ALA v 141 " 0.090 2.00e-02 2.50e+03 pdb=" O ALA v 141 " -0.035 2.00e-02 2.50e+03 pdb=" N ARG v 142 " -0.030 2.00e-02 2.50e+03 ... (remaining 13783 not shown) Histogram of nonbonded interaction distances: 0.69 - 1.54: 10 1.54 - 2.38: 269 2.38 - 3.22: 121561 3.22 - 4.06: 480811 4.06 - 4.90: 729442 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1332093 Sorted by model distance: nonbonded pdb=" OP1 U A2656 " pdb=" NH2 ARG w 146 " model vdw 0.695 2.520 nonbonded pdb=" C6 A a 55 " pdb=" CE1 HIS w 311 " model vdw 0.853 3.480 nonbonded pdb=" N6 A a 55 " pdb=" NE2 HIS w 311 " model vdw 0.913 3.200 nonbonded pdb=" N6 A a 55 " pdb=" CE1 HIS w 311 " model vdw 1.027 3.340 nonbonded pdb=" O2' C A2507 " pdb=" NH1 ARG v 228 " model vdw 1.097 2.520 ... (remaining 1332088 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: 3.420 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.120 Extract box with map and model: 15.190 Check model and map are aligned: 1.650 Set scattering table: 1.010 Process input model: 552.470 Find NCS groups from input model: 3.060 Set up NCS constraints: 0.380 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:2.090 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 579.430 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8209 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 0.810 164156 Z= 0.256 Angle : 0.819 45.098 244652 Z= 0.439 Chirality : 0.039 0.671 31137 Planarity : 0.006 0.265 13786 Dihedral : 22.425 179.893 92756 Min Nonbonded Distance : 0.695 Molprobity Statistics. All-atom Clashscore : 7.13 Ramachandran Plot: Outliers : 0.46 % Allowed : 8.22 % Favored : 91.32 % Rotamer: Outliers : 0.15 % Allowed : 2.40 % Favored : 97.45 % Cbeta Deviations : 0.07 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.43 % Twisted General : 0.38 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.98 (0.08), residues: 6533 helix: -2.69 (0.08), residues: 1958 sheet: -2.25 (0.14), residues: 1019 loop : -2.77 (0.09), residues: 3556 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP C 212 HIS 0.011 0.001 HIS o 45 PHE 0.040 0.002 PHE u 36 TYR 0.033 0.002 TYR f 49 ARG 0.012 0.001 ARG f 86 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 13066 Ramachandran restraints generated. 6533 Oldfield, 0 Emsley, 6533 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 13066 Ramachandran restraints generated. 6533 Oldfield, 0 Emsley, 6533 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3315 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 3307 time to evaluate : 6.682 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 20 ASN cc_start: 0.9007 (t0) cc_final: 0.8729 (t0) REVERT: C 23 LEU cc_start: 0.9297 (mt) cc_final: 0.8926 (mt) REVERT: C 49 THR cc_start: 0.9095 (p) cc_final: 0.8879 (p) REVERT: C 52 HIS cc_start: 0.7933 (m-70) cc_final: 0.7351 (m-70) REVERT: C 61 TYR cc_start: 0.8266 (t80) cc_final: 0.7750 (t80) REVERT: C 73 ILE cc_start: 0.8751 (mt) cc_final: 0.8103 (mp) REVERT: C 78 GLU cc_start: 0.8017 (tt0) cc_final: 0.7724 (tt0) REVERT: C 96 LYS cc_start: 0.9583 (tptt) cc_final: 0.9236 (tppt) REVERT: C 97 ASP cc_start: 0.8245 (p0) cc_final: 0.6375 (p0) REVERT: C 113 ASP cc_start: 0.8560 (m-30) cc_final: 0.7743 (m-30) REVERT: C 144 GLU cc_start: 0.8285 (mt-10) cc_final: 0.7306 (mt-10) REVERT: C 145 MET cc_start: 0.8328 (mmm) cc_final: 0.7914 (mmm) REVERT: C 160 TYR cc_start: 0.9089 (p90) cc_final: 0.8718 (p90) REVERT: C 163 ILE cc_start: 0.9217 (mt) cc_final: 0.8974 (pt) REVERT: C 179 GLU cc_start: 0.8006 (tt0) cc_final: 0.7359 (tt0) REVERT: C 182 LYS cc_start: 0.9574 (mttt) cc_final: 0.9284 (mtpt) REVERT: C 190 THR cc_start: 0.8877 (m) cc_final: 0.8437 (p) REVERT: C 199 HIS cc_start: 0.8991 (t70) cc_final: 0.8693 (t-90) REVERT: C 218 THR cc_start: 0.8363 (m) cc_final: 0.7919 (p) REVERT: C 266 ILE cc_start: 0.9235 (mt) cc_final: 0.8976 (tt) REVERT: D 14 ILE cc_start: 0.9371 (mm) cc_final: 0.9065 (mm) REVERT: D 36 GLN cc_start: 0.8947 (tt0) cc_final: 0.8287 (tm-30) REVERT: D 49 GLN cc_start: 0.8698 (pt0) cc_final: 0.7971 (pt0) REVERT: D 59 ARG cc_start: 0.8607 (tpp-160) cc_final: 0.8328 (mmt180) REVERT: D 90 PHE cc_start: 0.8617 (m-80) cc_final: 0.8105 (m-10) REVERT: D 136 ASN cc_start: 0.8056 (t0) cc_final: 0.7684 (t0) REVERT: D 173 GLN cc_start: 0.8625 (mt0) cc_final: 0.8108 (mt0) REVERT: D 174 SER cc_start: 0.9303 (m) cc_final: 0.8483 (t) REVERT: D 185 ASN cc_start: 0.9521 (m-40) cc_final: 0.9294 (m-40) REVERT: D 190 LYS cc_start: 0.8790 (tttt) cc_final: 0.8085 (tmtt) REVERT: E 78 TRP cc_start: 0.8124 (m100) cc_final: 0.7640 (m100) REVERT: E 97 ASN cc_start: 0.7407 (m-40) cc_final: 0.7031 (m-40) REVERT: E 109 LEU cc_start: 0.9714 (mp) cc_final: 0.9231 (pp) REVERT: E 147 LEU cc_start: 0.9413 (tp) cc_final: 0.9166 (tt) REVERT: E 149 ILE cc_start: 0.8882 (tp) cc_final: 0.8308 (tp) REVERT: F 19 PHE cc_start: 0.8950 (m-80) cc_final: 0.8657 (m-80) REVERT: F 34 THR cc_start: 0.8925 (m) cc_final: 0.8608 (t) REVERT: F 41 GLU cc_start: 0.9181 (mm-30) cc_final: 0.8891 (mp0) REVERT: F 77 LYS cc_start: 0.9352 (mtmt) cc_final: 0.9047 (tptp) REVERT: F 97 GLU cc_start: 0.9111 (tp30) cc_final: 0.8797 (tp30) REVERT: F 99 PHE cc_start: 0.9132 (t80) cc_final: 0.8639 (t80) REVERT: F 136 ILE cc_start: 0.9083 (pt) cc_final: 0.8860 (pt) REVERT: F 141 ASP cc_start: 0.8538 (m-30) cc_final: 0.8325 (p0) REVERT: F 143 ASP cc_start: 0.8349 (m-30) cc_final: 0.7897 (m-30) REVERT: F 172 PHE cc_start: 0.6401 (m-80) cc_final: 0.5913 (m-10) REVERT: G 25 ILE cc_start: 0.9004 (mt) cc_final: 0.8790 (pt) REVERT: G 47 ASN cc_start: 0.8497 (t0) cc_final: 0.8107 (t0) REVERT: G 57 TYR cc_start: 0.9116 (m-80) cc_final: 0.8429 (m-10) REVERT: G 74 MET cc_start: 0.8933 (mtp) cc_final: 0.8607 (mtp) REVERT: G 85 LYS cc_start: 0.8735 (ttmt) cc_final: 0.8391 (ttmm) REVERT: G 87 GLN cc_start: 0.8837 (mt0) cc_final: 0.8571 (mp10) REVERT: G 114 HIS cc_start: 0.9102 (t70) cc_final: 0.8741 (t-90) REVERT: G 131 VAL cc_start: 0.9119 (t) cc_final: 0.8577 (p) REVERT: G 136 ASP cc_start: 0.8796 (t70) cc_final: 0.8526 (t70) REVERT: G 148 ARG cc_start: 0.9432 (ttt-90) cc_final: 0.8014 (ttt90) REVERT: G 163 TYR cc_start: 0.8230 (m-10) cc_final: 0.7305 (m-10) REVERT: H 29 PHE cc_start: 0.8893 (t80) cc_final: 0.8488 (t80) REVERT: H 51 ARG cc_start: 0.9213 (mtt180) cc_final: 0.8815 (tpp-160) REVERT: I 80 LYS cc_start: 0.1572 (mtmt) cc_final: 0.1115 (pttm) REVERT: I 124 MET cc_start: 0.6364 (mtm) cc_final: 0.6158 (mmm) REVERT: I 135 MET cc_start: 0.0683 (mpt) cc_final: -0.0204 (mtt) REVERT: I 139 VAL cc_start: 0.3058 (p) cc_final: 0.2362 (m) REVERT: J 7 LYS cc_start: 0.9287 (mttp) cc_final: 0.8248 (mttm) REVERT: J 35 ARG cc_start: 0.9163 (mmt180) cc_final: 0.8739 (mmm-85) REVERT: J 60 ASP cc_start: 0.9312 (p0) cc_final: 0.9105 (p0) REVERT: J 61 LYS cc_start: 0.9681 (mmtp) cc_final: 0.9473 (mmmm) REVERT: J 67 ASN cc_start: 0.8825 (m-40) cc_final: 0.8608 (m-40) REVERT: J 91 GLU cc_start: 0.9284 (mt-10) cc_final: 0.8808 (mt-10) REVERT: J 96 ARG cc_start: 0.9365 (mmm160) cc_final: 0.9101 (mmm-85) REVERT: J 98 GLU cc_start: 0.9268 (mp0) cc_final: 0.7591 (mm-30) REVERT: J 102 GLU cc_start: 0.8691 (tt0) cc_final: 0.8305 (mt-10) REVERT: J 118 MET cc_start: 0.8389 (ptp) cc_final: 0.8056 (mtp) REVERT: J 125 TYR cc_start: 0.8496 (m-80) cc_final: 0.8180 (m-10) REVERT: K 6 THR cc_start: 0.9211 (m) cc_final: 0.8131 (p) REVERT: K 21 CYS cc_start: 0.9435 (t) cc_final: 0.8743 (t) REVERT: K 23 LYS cc_start: 0.8273 (ttmm) cc_final: 0.7822 (tttt) REVERT: K 28 SER cc_start: 0.9128 (p) cc_final: 0.8812 (m) REVERT: K 73 ASP cc_start: 0.9259 (p0) cc_final: 0.9037 (p0) REVERT: K 78 ARG cc_start: 0.8766 (mtm180) cc_final: 0.8320 (mtm180) REVERT: K 107 LEU cc_start: 0.9101 (tp) cc_final: 0.8705 (tp) REVERT: L 55 MET cc_start: 0.8180 (tpp) cc_final: 0.7840 (tpt) REVERT: L 60 ARG cc_start: 0.8439 (mtm110) cc_final: 0.8013 (ptp90) REVERT: L 62 PRO cc_start: 0.9202 (Cg_endo) cc_final: 0.8789 (Cg_exo) REVERT: L 111 ILE cc_start: 0.8748 (mp) cc_final: 0.8138 (tp) REVERT: L 135 ILE cc_start: 0.9381 (mt) cc_final: 0.9047 (tt) REVERT: L 136 GLU cc_start: 0.9408 (mt-10) cc_final: 0.8891 (mm-30) REVERT: M 17 ASN cc_start: 0.7460 (t0) cc_final: 0.6457 (t0) REVERT: M 55 ARG cc_start: 0.8513 (ttm-80) cc_final: 0.8289 (mtp180) REVERT: M 110 GLU cc_start: 0.8677 (tm-30) cc_final: 0.7378 (tm-30) REVERT: M 114 ARG cc_start: 0.9347 (tpp80) cc_final: 0.8729 (tpp80) REVERT: M 134 THR cc_start: 0.8327 (p) cc_final: 0.7888 (p) REVERT: N 20 MET cc_start: 0.9514 (ptm) cc_final: 0.9092 (ptp) REVERT: N 23 ASN cc_start: 0.9380 (m-40) cc_final: 0.9131 (t0) REVERT: N 36 THR cc_start: 0.9362 (t) cc_final: 0.9068 (p) REVERT: N 47 VAL cc_start: 0.9662 (t) cc_final: 0.9448 (p) REVERT: N 53 THR cc_start: 0.8887 (m) cc_final: 0.8620 (p) REVERT: N 78 LYS cc_start: 0.9289 (tttt) cc_final: 0.8893 (tptt) REVERT: N 83 LEU cc_start: 0.9480 (mt) cc_final: 0.8998 (mt) REVERT: N 106 ASP cc_start: 0.7970 (p0) cc_final: 0.7220 (p0) REVERT: N 107 ASN cc_start: 0.9277 (t0) cc_final: 0.9018 (t0) REVERT: O 16 ARG cc_start: 0.9369 (mmt-90) cc_final: 0.8826 (mmp80) REVERT: O 43 ASN cc_start: 0.9065 (p0) cc_final: 0.7892 (p0) REVERT: O 47 VAL cc_start: 0.7889 (m) cc_final: 0.6115 (m) REVERT: O 53 THR cc_start: 0.8292 (p) cc_final: 0.8020 (p) REVERT: O 83 LEU cc_start: 0.9582 (mt) cc_final: 0.9299 (pp) REVERT: O 88 LYS cc_start: 0.9470 (tttt) cc_final: 0.9237 (tptt) REVERT: O 92 PHE cc_start: 0.8802 (t80) cc_final: 0.8114 (t80) REVERT: O 98 GLN cc_start: 0.9449 (tp-100) cc_final: 0.9161 (tp40) REVERT: P 10 GLU cc_start: 0.8260 (pt0) cc_final: 0.8043 (pt0) REVERT: P 30 TRP cc_start: 0.8909 (m100) cc_final: 0.8300 (m100) REVERT: P 42 PHE cc_start: 0.8854 (t80) cc_final: 0.8187 (t80) REVERT: P 54 LEU cc_start: 0.9654 (tp) cc_final: 0.8780 (tt) REVERT: P 62 LYS cc_start: 0.9060 (tttt) cc_final: 0.8630 (ttmm) REVERT: Q 21 LYS cc_start: 0.9187 (ttmt) cc_final: 0.8786 (ttpp) REVERT: Q 28 SER cc_start: 0.8865 (p) cc_final: 0.8176 (m) REVERT: Q 35 PHE cc_start: 0.9175 (t80) cc_final: 0.8969 (t80) REVERT: Q 39 ILE cc_start: 0.9550 (mt) cc_final: 0.9253 (mt) REVERT: Q 43 GLN cc_start: 0.9597 (mt0) cc_final: 0.9343 (mt0) REVERT: Q 44 TYR cc_start: 0.8629 (m-10) cc_final: 0.8340 (m-80) REVERT: Q 47 ARG cc_start: 0.8227 (ttp80) cc_final: 0.7942 (tmm-80) REVERT: Q 76 SER cc_start: 0.8915 (p) cc_final: 0.8229 (t) REVERT: R 2 TYR cc_start: 0.9154 (p90) cc_final: 0.8695 (p90) REVERT: R 5 PHE cc_start: 0.9636 (p90) cc_final: 0.8978 (p90) REVERT: R 23 GLU cc_start: 0.8135 (tp30) cc_final: 0.7934 (tm-30) REVERT: R 24 LYS cc_start: 0.9278 (ttpp) cc_final: 0.8754 (pttp) REVERT: R 41 ILE cc_start: 0.9440 (mt) cc_final: 0.9137 (pt) REVERT: R 75 VAL cc_start: 0.9320 (t) cc_final: 0.8577 (t) REVERT: R 76 LYS cc_start: 0.8762 (mmtp) cc_final: 0.8506 (mttm) REVERT: R 85 LYS cc_start: 0.9038 (ttmt) cc_final: 0.8678 (mttp) REVERT: R 95 ASP cc_start: 0.8976 (m-30) cc_final: 0.8396 (m-30) REVERT: S 6 LYS cc_start: 0.8856 (ptpt) cc_final: 0.8428 (pttp) REVERT: S 13 SER cc_start: 0.9011 (p) cc_final: 0.8683 (p) REVERT: S 18 ARG cc_start: 0.9188 (ttm170) cc_final: 0.8467 (mtt180) REVERT: S 40 ASN cc_start: 0.8951 (m-40) cc_final: 0.8499 (m-40) REVERT: S 72 THR cc_start: 0.9168 (p) cc_final: 0.8940 (p) REVERT: S 77 ASP cc_start: 0.8905 (p0) cc_final: 0.8406 (p0) REVERT: S 96 ILE cc_start: 0.9616 (pt) cc_final: 0.9305 (mm) REVERT: T 1 MET cc_start: 0.4499 (ptm) cc_final: 0.2323 (mmm) REVERT: T 11 LEU cc_start: 0.9144 (mp) cc_final: 0.8592 (mp) REVERT: T 12 ARG cc_start: 0.9104 (mmm160) cc_final: 0.8724 (mmm-85) REVERT: T 22 THR cc_start: 0.9523 (p) cc_final: 0.9164 (t) REVERT: T 54 GLU cc_start: 0.9051 (mp0) cc_final: 0.8773 (pm20) REVERT: T 68 LYS cc_start: 0.9437 (mmtm) cc_final: 0.8697 (mmtt) REVERT: T 80 TRP cc_start: 0.9135 (p-90) cc_final: 0.8698 (p-90) REVERT: T 88 LYS cc_start: 0.8912 (mttt) cc_final: 0.8661 (mtmt) REVERT: U 32 LYS cc_start: 0.9577 (mttt) cc_final: 0.9365 (tptt) REVERT: U 76 THR cc_start: 0.8240 (p) cc_final: 0.7769 (p) REVERT: V 26 PHE cc_start: 0.8952 (p90) cc_final: 0.8680 (p90) REVERT: V 40 ILE cc_start: 0.9246 (mm) cc_final: 0.9028 (mm) REVERT: V 45 ASP cc_start: 0.9260 (m-30) cc_final: 0.8785 (t0) REVERT: V 47 VAL cc_start: 0.9594 (t) cc_final: 0.9279 (p) REVERT: V 49 ASN cc_start: 0.9068 (m-40) cc_final: 0.8091 (m-40) REVERT: V 86 LEU cc_start: 0.9103 (mt) cc_final: 0.8563 (mt) REVERT: V 92 VAL cc_start: 0.9533 (t) cc_final: 0.9165 (m) REVERT: W 46 ASN cc_start: 0.8772 (m-40) cc_final: 0.8499 (t0) REVERT: W 79 GLU cc_start: 0.8517 (mp0) cc_final: 0.7989 (mp0) REVERT: X 9 LYS cc_start: 0.8536 (mttm) cc_final: 0.8206 (mttm) REVERT: X 15 ASN cc_start: 0.7688 (m-40) cc_final: 0.6637 (m110) REVERT: X 16 ASN cc_start: 0.8658 (t0) cc_final: 0.8277 (t0) REVERT: X 22 ASN cc_start: 0.8040 (m110) cc_final: 0.7811 (m-40) REVERT: X 42 GLU cc_start: 0.9048 (mm-30) cc_final: 0.8614 (mm-30) REVERT: X 53 LYS cc_start: 0.8891 (ttpt) cc_final: 0.8529 (tttp) REVERT: X 55 MET cc_start: 0.9056 (mtp) cc_final: 0.8804 (mmm) REVERT: X 65 THR cc_start: 0.9140 (m) cc_final: 0.8930 (p) REVERT: Y 5 GLU cc_start: 0.8905 (mt-10) cc_final: 0.8603 (mt-10) REVERT: Y 14 LEU cc_start: 0.9832 (tt) cc_final: 0.9592 (tt) REVERT: Y 16 THR cc_start: 0.9295 (m) cc_final: 0.9033 (p) REVERT: Y 18 LEU cc_start: 0.9428 (tp) cc_final: 0.9218 (mt) REVERT: Y 24 GLU cc_start: 0.8169 (mt-10) cc_final: 0.7834 (pt0) REVERT: Y 38 GLN cc_start: 0.9174 (tp40) cc_final: 0.8865 (tm-30) REVERT: Y 39 GLN cc_start: 0.9021 (mt0) cc_final: 0.8352 (mt0) REVERT: Y 40 SER cc_start: 0.8822 (p) cc_final: 0.8311 (t) REVERT: Y 56 LEU cc_start: 0.9605 (mt) cc_final: 0.9322 (pp) REVERT: Z 8 GLN cc_start: 0.8961 (tt0) cc_final: 0.8699 (tt0) REVERT: Z 13 ILE cc_start: 0.7701 (mt) cc_final: 0.7500 (mt) REVERT: Z 31 ILE cc_start: 0.9672 (pt) cc_final: 0.9416 (pt) REVERT: Z 35 VAL cc_start: 0.9189 (p) cc_final: 0.8949 (t) REVERT: Z 56 VAL cc_start: 0.9312 (p) cc_final: 0.9058 (p) REVERT: 0 8 THR cc_start: 0.9390 (p) cc_final: 0.9061 (p) REVERT: 0 10 SER cc_start: 0.9292 (t) cc_final: 0.8755 (m) REVERT: 0 18 HIS cc_start: 0.8678 (m-70) cc_final: 0.8378 (m170) REVERT: 1 6 GLU cc_start: 0.9092 (pt0) cc_final: 0.8484 (pm20) REVERT: 1 18 HIS cc_start: 0.8755 (t-90) cc_final: 0.8522 (t-90) REVERT: 1 24 LYS cc_start: 0.9077 (ttpt) cc_final: 0.8679 (ptmm) REVERT: 1 28 THR cc_start: 0.8966 (p) cc_final: 0.8656 (p) REVERT: 1 35 LEU cc_start: 0.9096 (mt) cc_final: 0.8723 (tp) REVERT: 1 39 ASP cc_start: 0.8821 (t0) cc_final: 0.8549 (t0) REVERT: 1 47 ILE cc_start: 0.9413 (mp) cc_final: 0.9041 (tt) REVERT: 1 49 LYS cc_start: 0.9818 (mttt) cc_final: 0.9502 (mmmm) REVERT: 2 11 LYS cc_start: 0.9172 (mtpp) cc_final: 0.8402 (ttmm) REVERT: 2 13 ASN cc_start: 0.9287 (m-40) cc_final: 0.8167 (t0) REVERT: 2 15 SER cc_start: 0.9420 (t) cc_final: 0.9110 (t) REVERT: 2 19 ARG cc_start: 0.9000 (mtp85) cc_final: 0.8774 (mtp85) REVERT: 2 26 ASN cc_start: 0.8954 (m-40) cc_final: 0.8621 (m-40) REVERT: 3 22 LYS cc_start: 0.8787 (pttt) cc_final: 0.8549 (pttt) REVERT: 3 23 HIS cc_start: 0.8568 (p90) cc_final: 0.8197 (p-80) REVERT: 3 29 ARG cc_start: 0.8080 (mmt180) cc_final: 0.7477 (mmp80) REVERT: 3 32 LEU cc_start: 0.8924 (mt) cc_final: 0.8528 (mt) REVERT: 3 34 LYS cc_start: 0.9537 (ptpt) cc_final: 0.9280 (ptpt) REVERT: 3 44 ARG cc_start: 0.8687 (ttm110) cc_final: 0.8099 (mmm-85) REVERT: 3 51 LYS cc_start: 0.9005 (ptmm) cc_final: 0.8596 (tptp) REVERT: 4 1 MET cc_start: 0.7993 (ptm) cc_final: 0.7627 (ttp) REVERT: 4 25 VAL cc_start: 0.9410 (t) cc_final: 0.9181 (t) REVERT: 4 34 LYS cc_start: 0.9434 (ttpt) cc_final: 0.8981 (tttp) REVERT: 5 1 MET cc_start: 0.4426 (tpt) cc_final: 0.2623 (tpt) REVERT: 5 6 GLN cc_start: 0.8532 (mm110) cc_final: 0.8125 (mp10) REVERT: 5 65 GLU cc_start: 0.7639 (tm-30) cc_final: 0.7334 (pt0) REVERT: b 56 LEU cc_start: 0.9686 (mt) cc_final: 0.9484 (mt) REVERT: b 66 ILE cc_start: 0.9571 (mm) cc_final: 0.9285 (mp) REVERT: b 95 TRP cc_start: 0.8679 (t60) cc_final: 0.8423 (t60) REVERT: b 99 MET cc_start: 0.8865 (ptp) cc_final: 0.7995 (ptp) REVERT: b 112 ARG cc_start: 0.9086 (tpt170) cc_final: 0.8654 (tpp-160) REVERT: b 113 LEU cc_start: 0.9126 (tp) cc_final: 0.8876 (tt) REVERT: b 152 ASP cc_start: 0.8831 (m-30) cc_final: 0.8615 (m-30) REVERT: b 206 ILE cc_start: 0.9481 (pt) cc_final: 0.9273 (tt) REVERT: b 212 TYR cc_start: 0.7986 (m-80) cc_final: 0.7663 (m-80) REVERT: c 25 THR cc_start: 0.8649 (t) cc_final: 0.8158 (t) REVERT: c 26 LYS cc_start: 0.9571 (ttpp) cc_final: 0.9363 (mttp) REVERT: c 64 ARG cc_start: 0.8668 (ttp-170) cc_final: 0.8398 (mmm-85) REVERT: c 66 THR cc_start: 0.8992 (m) cc_final: 0.8412 (p) REVERT: c 101 ASN cc_start: 0.8559 (m-40) cc_final: 0.8270 (p0) REVERT: c 109 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8148 (pp20) REVERT: c 130 ARG cc_start: 0.9258 (mtt180) cc_final: 0.8932 (mtt90) REVERT: c 143 LEU cc_start: 0.9287 (tt) cc_final: 0.8331 (tt) REVERT: c 149 LYS cc_start: 0.9029 (tmmt) cc_final: 0.8416 (tttp) REVERT: c 150 VAL cc_start: 0.9241 (m) cc_final: 0.9028 (p) REVERT: c 153 SER cc_start: 0.9251 (m) cc_final: 0.9009 (p) REVERT: c 160 GLU cc_start: 0.8656 (mm-30) cc_final: 0.8414 (mm-30) REVERT: c 177 LEU cc_start: 0.9486 (mt) cc_final: 0.9155 (mt) REVERT: c 191 THR cc_start: 0.8845 (t) cc_final: 0.8178 (p) REVERT: d 3 TYR cc_start: 0.7574 (t80) cc_final: 0.7276 (t80) REVERT: d 7 LYS cc_start: 0.8534 (pttp) cc_final: 0.7952 (pttm) REVERT: d 50 TYR cc_start: 0.9127 (t80) cc_final: 0.8586 (t80) REVERT: d 59 LYS cc_start: 0.9442 (ttpt) cc_final: 0.9172 (ttpp) REVERT: d 66 VAL cc_start: 0.8484 (t) cc_final: 0.8281 (t) REVERT: d 72 ARG cc_start: 0.9204 (ttp80) cc_final: 0.8865 (ttp80) REVERT: d 73 ASN cc_start: 0.8853 (m-40) cc_final: 0.8563 (m110) REVERT: d 77 GLU cc_start: 0.9258 (tp30) cc_final: 0.8976 (tp30) REVERT: d 88 ASN cc_start: 0.9090 (m-40) cc_final: 0.8856 (m-40) REVERT: d 104 MET cc_start: 0.9003 (mmt) cc_final: 0.8308 (tpp) REVERT: d 118 SER cc_start: 0.9384 (t) cc_final: 0.8935 (p) REVERT: d 119 HIS cc_start: 0.8071 (m170) cc_final: 0.7740 (m-70) REVERT: d 137 SER cc_start: 0.8863 (t) cc_final: 0.8142 (p) REVERT: d 140 ASP cc_start: 0.7932 (m-30) cc_final: 0.7084 (m-30) REVERT: e 42 ASN cc_start: 0.9042 (t0) cc_final: 0.8680 (m110) REVERT: e 72 ASN cc_start: 0.8823 (m-40) cc_final: 0.8513 (p0) REVERT: e 144 GLU cc_start: 0.8965 (tm-30) cc_final: 0.8706 (tm-30) REVERT: f 78 PHE cc_start: 0.9391 (m-10) cc_final: 0.8995 (m-80) REVERT: g 6 ILE cc_start: 0.8459 (pp) cc_final: 0.7974 (mp) REVERT: g 34 LYS cc_start: 0.8573 (mttt) cc_final: 0.8368 (mttt) REVERT: g 40 SER cc_start: 0.9557 (m) cc_final: 0.9257 (p) REVERT: g 44 SER cc_start: 0.9072 (t) cc_final: 0.8318 (p) REVERT: g 63 VAL cc_start: 0.8978 (t) cc_final: 0.8734 (p) REVERT: g 67 ASN cc_start: 0.8815 (m-40) cc_final: 0.8432 (m-40) REVERT: g 102 TRP cc_start: 0.9112 (m-10) cc_final: 0.8516 (m100) REVERT: g 130 LYS cc_start: 0.9680 (pttt) cc_final: 0.9295 (pttm) REVERT: g 135 LYS cc_start: 0.9389 (tptm) cc_final: 0.9056 (tppt) REVERT: h 1 SER cc_start: 0.8777 (p) cc_final: 0.8361 (p) REVERT: h 13 ILE cc_start: 0.9715 (mt) cc_final: 0.9453 (mm) REVERT: h 21 LYS cc_start: 0.8036 (mtpp) cc_final: 0.7813 (mmtm) REVERT: h 40 LYS cc_start: 0.9509 (tmtm) cc_final: 0.9203 (tppt) REVERT: h 44 PHE cc_start: 0.9224 (m-80) cc_final: 0.8983 (m-80) REVERT: h 45 ILE cc_start: 0.9382 (mt) cc_final: 0.8972 (tp) REVERT: h 73 SER cc_start: 0.8671 (t) cc_final: 0.8393 (p) REVERT: h 85 TYR cc_start: 0.8751 (m-80) cc_final: 0.8175 (m-10) REVERT: h 90 GLU cc_start: 0.8730 (tt0) cc_final: 0.7901 (tt0) REVERT: h 104 SER cc_start: 0.9429 (t) cc_final: 0.9211 (p) REVERT: i 28 VAL cc_start: 0.9271 (t) cc_final: 0.8848 (p) REVERT: i 47 VAL cc_start: 0.8561 (m) cc_final: 0.8131 (p) REVERT: i 63 TYR cc_start: 0.8550 (t80) cc_final: 0.8134 (t80) REVERT: i 79 ARG cc_start: 0.9415 (ttp80) cc_final: 0.9092 (ttp80) REVERT: i 83 THR cc_start: 0.8264 (p) cc_final: 0.7018 (p) REVERT: i 102 PHE cc_start: 0.7991 (m-80) cc_final: 0.7333 (m-80) REVERT: j 13 PHE cc_start: 0.7508 (m-10) cc_final: 0.7128 (m-10) REVERT: j 50 THR cc_start: 0.9071 (m) cc_final: 0.8681 (p) REVERT: j 59 LYS cc_start: 0.8872 (tptm) cc_final: 0.8453 (tptm) REVERT: j 65 TYR cc_start: 0.7744 (m-80) cc_final: 0.6199 (m-80) REVERT: j 88 MET cc_start: 0.6645 (mmm) cc_final: 0.6016 (tmm) REVERT: k 17 ASP cc_start: 0.8406 (p0) cc_final: 0.8196 (p0) REVERT: k 51 PHE cc_start: 0.7446 (m-80) cc_final: 0.7000 (m-80) REVERT: k 60 PHE cc_start: 0.8643 (t80) cc_final: 0.7958 (t80) REVERT: k 63 GLN cc_start: 0.9205 (tt0) cc_final: 0.8875 (tm-30) REVERT: l 3 VAL cc_start: 0.8239 (p) cc_final: 0.8023 (p) REVERT: l 29 LYS cc_start: 0.6970 (mmtt) cc_final: 0.6713 (mmtt) REVERT: l 66 ILE cc_start: 0.8995 (mt) cc_final: 0.8436 (mt) REVERT: m 82 LEU cc_start: 0.9101 (mp) cc_final: 0.8829 (mt) REVERT: m 94 LEU cc_start: 0.8984 (mt) cc_final: 0.8707 (mp) REVERT: n 4 SER cc_start: 0.8438 (p) cc_final: 0.8065 (t) REVERT: n 5 MET cc_start: 0.8711 (mmm) cc_final: 0.8310 (mmm) REVERT: n 6 LYS cc_start: 0.9116 (mtpt) cc_final: 0.8897 (ptpp) REVERT: n 77 PHE cc_start: 0.8627 (m-80) cc_final: 0.8401 (m-80) REVERT: n 82 ILE cc_start: 0.8697 (mt) cc_final: 0.8255 (tt) REVERT: n 92 GLU cc_start: 0.9169 (mm-30) cc_final: 0.8688 (mm-30) REVERT: o 17 ASP cc_start: 0.9056 (p0) cc_final: 0.8670 (p0) REVERT: o 34 GLN cc_start: 0.9102 (tp-100) cc_final: 0.8321 (tp-100) REVERT: o 38 LEU cc_start: 0.9581 (mp) cc_final: 0.9380 (mp) REVERT: o 55 LEU cc_start: 0.9602 (tp) cc_final: 0.9278 (tp) REVERT: o 84 LEU cc_start: 0.9166 (tp) cc_final: 0.8635 (tt) REVERT: p 2 VAL cc_start: 0.9305 (m) cc_final: 0.9048 (p) REVERT: p 13 LYS cc_start: 0.8685 (mmtp) cc_final: 0.8377 (mmtm) REVERT: p 26 ASN cc_start: 0.8196 (m-40) cc_final: 0.7112 (m110) REVERT: p 38 PHE cc_start: 0.8628 (p90) cc_final: 0.8352 (p90) REVERT: p 66 THR cc_start: 0.8946 (p) cc_final: 0.8438 (p) REVERT: p 70 ARG cc_start: 0.9081 (mmm-85) cc_final: 0.8851 (mmm-85) REVERT: q 20 ILE cc_start: 0.9444 (tt) cc_final: 0.9229 (tt) REVERT: q 49 ASN cc_start: 0.8303 (p0) cc_final: 0.8071 (p0) REVERT: q 52 CYS cc_start: 0.5814 (p) cc_final: 0.5284 (p) REVERT: r 25 ILE cc_start: 0.9474 (pt) cc_final: 0.8658 (pt) REVERT: r 39 VAL cc_start: 0.8672 (t) cc_final: 0.8343 (p) REVERT: r 60 ARG cc_start: 0.8973 (mtp180) cc_final: 0.7944 (mmm-85) REVERT: s 38 THR cc_start: 0.8109 (p) cc_final: 0.7907 (p) REVERT: s 52 ASN cc_start: 0.8953 (p0) cc_final: 0.7797 (p0) REVERT: s 65 MET cc_start: 0.9052 (mtm) cc_final: 0.8841 (ptp) REVERT: t 54 GLN cc_start: 0.8628 (tt0) cc_final: 0.7481 (tm-30) REVERT: t 58 ASP cc_start: 0.8395 (m-30) cc_final: 0.7636 (m-30) REVERT: t 77 ASN cc_start: 0.9130 (p0) cc_final: 0.8829 (p0) REVERT: u 44 ARG cc_start: 0.8886 (tpp-160) cc_final: 0.7969 (tpp-160) REVERT: u 46 ARG cc_start: 0.8849 (tpp80) cc_final: 0.8516 (tpp80) REVERT: v 123 GLU cc_start: 0.9103 (tp30) cc_final: 0.8172 (tp30) REVERT: v 130 ASP cc_start: 0.9311 (m-30) cc_final: 0.8697 (m-30) REVERT: v 202 THR cc_start: 0.8770 (p) cc_final: 0.8533 (t) REVERT: v 224 ILE cc_start: 0.5327 (mt) cc_final: 0.4897 (mt) REVERT: v 225 ASP cc_start: 0.6372 (m-30) cc_final: 0.5442 (p0) REVERT: v 259 ASP cc_start: 0.8950 (t0) cc_final: 0.8542 (t70) REVERT: v 286 ARG cc_start: 0.9200 (mtt180) cc_final: 0.8993 (mtt180) REVERT: v 287 GLN cc_start: 0.9261 (mt0) cc_final: 0.8639 (mm-40) REVERT: v 297 LEU cc_start: 0.7808 (mt) cc_final: 0.6896 (mt) REVERT: v 310 TYR cc_start: 0.7983 (m-80) cc_final: 0.7417 (m-80) REVERT: v 341 ILE cc_start: 0.9040 (mt) cc_final: 0.8807 (mp) REVERT: w 28 THR cc_start: 0.6264 (m) cc_final: 0.5983 (p) REVERT: w 83 LEU cc_start: 0.9213 (mt) cc_final: 0.8841 (mt) REVERT: w 84 VAL cc_start: 0.9182 (t) cc_final: 0.8454 (p) REVERT: w 173 ILE cc_start: 0.7028 (mt) cc_final: 0.6692 (mt) REVERT: w 270 ASP cc_start: 0.9125 (m-30) cc_final: 0.8568 (p0) REVERT: w 293 GLU cc_start: 0.8832 (mt-10) cc_final: 0.8261 (mp0) REVERT: w 294 ASP cc_start: 0.9161 (m-30) cc_final: 0.8870 (p0) REVERT: w 331 LEU cc_start: 0.9485 (mt) cc_final: 0.9185 (pp) REVERT: w 347 THR cc_start: 0.7086 (p) cc_final: 0.5774 (p) REVERT: w 368 HIS cc_start: 0.7007 (m-70) cc_final: 0.6743 (m-70) REVERT: w 379 PHE cc_start: 0.8360 (m-80) cc_final: 0.7602 (t80) REVERT: w 386 LYS cc_start: 0.8408 (mttt) cc_final: 0.7965 (mmtm) REVERT: w 410 LYS cc_start: 0.9603 (mmmm) cc_final: 0.8624 (ptpt) REVERT: w 413 LEU cc_start: 0.9529 (mt) cc_final: 0.9325 (tp) REVERT: w 449 VAL cc_start: 0.9258 (t) cc_final: 0.8961 (t) outliers start: 8 outliers final: 1 residues processed: 3311 average time/residue: 1.4986 time to fit residues: 8246.0224 Evaluate side-chains 2264 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2263 time to evaluate : 6.167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain v residue 222 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1102 random chunks: chunk 930 optimal weight: 20.0000 chunk 835 optimal weight: 20.0000 chunk 463 optimal weight: 8.9990 chunk 285 optimal weight: 20.0000 chunk 563 optimal weight: 7.9990 chunk 446 optimal weight: 6.9990 chunk 863 optimal weight: 8.9990 chunk 334 optimal weight: 30.0000 chunk 525 optimal weight: 4.9990 chunk 642 optimal weight: 20.0000 chunk 1000 optimal weight: 0.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 85 ASN ** C 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 225 ASN ** D 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 134 HIS D 150 GLN E 156 ASN F 22 ASN ** F 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 40 HIS ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 9 ASN K 82 ASN K 89 ASN M 3 GLN ** M 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 38 GLN P 11 GLN Q 70 GLN Q 71 ASN R 43 ASN S 7 HIS S 9 HIS S 31 GLN ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 15 HIS V 49 ASN ** Y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 18 HIS 1 45 HIS ** 5 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 23 ASN b 35 ASN b 108 GLN b 145 ASN b 177 ASN ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 77 ASN f 3 HIS f 11 HIS f 37 HIS f 55 HIS ** g 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 36 GLN i 74 GLN j 20 GLN ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 14 GLN l 45 ASN l 71 HIS l 111 GLN ** n 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 60 GLN o 36 ASN o 45 HIS ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 51 GLN ** s 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 2 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 19 HIS ** v 182 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 199 HIS w 267 HIS w 445 GLN w 492 GLN w 510 ASN Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8443 moved from start: 0.3011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.103 164156 Z= 0.267 Angle : 0.671 13.665 244652 Z= 0.345 Chirality : 0.035 0.364 31137 Planarity : 0.006 0.107 13786 Dihedral : 23.592 179.233 79813 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 19.68 Ramachandran Plot: Outliers : 0.34 % Allowed : 8.14 % Favored : 91.52 % Rotamer: Outliers : 5.83 % Allowed : 20.31 % Favored : 73.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.27 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.73 (0.09), residues: 6535 helix: -0.88 (0.11), residues: 2011 sheet: -1.79 (0.14), residues: 1091 loop : -2.43 (0.09), residues: 3433 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.003 TRP J 15 HIS 0.056 0.002 HIS w 311 PHE 0.028 0.002 PHE w 482 TYR 0.032 0.003 TYR v 159 ARG 0.010 0.001 ARG c 71 *********************** 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 2698 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 315 poor density : 2383 time to evaluate : 6.731 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: C 20 ASN cc_start: 0.9160 (t0) cc_final: 0.8891 (t0) REVERT: C 23 LEU cc_start: 0.9235 (mt) cc_final: 0.8951 (mt) REVERT: C 61 TYR cc_start: 0.8518 (t80) cc_final: 0.7972 (t80) REVERT: C 78 GLU cc_start: 0.8146 (tt0) cc_final: 0.7837 (tt0) REVERT: C 96 LYS cc_start: 0.9660 (tptt) cc_final: 0.9401 (tppt) REVERT: C 97 ASP cc_start: 0.7745 (p0) cc_final: 0.6937 (p0) REVERT: C 113 ASP cc_start: 0.8470 (m-30) cc_final: 0.8063 (m-30) REVERT: C 142 ASN cc_start: 0.9131 (t0) cc_final: 0.8703 (t0) REVERT: C 160 TYR cc_start: 0.9004 (p90) cc_final: 0.8735 (p90) REVERT: C 184 GLU cc_start: 0.8567 (mp0) cc_final: 0.8142 (pm20) REVERT: C 198 GLU cc_start: 0.9281 (mp0) cc_final: 0.9036 (mp0) REVERT: D 13 ARG cc_start: 0.8932 (OUTLIER) cc_final: 0.7995 (ttp-170) REVERT: D 14 ILE cc_start: 0.9429 (mm) cc_final: 0.8902 (mm) REVERT: D 28 GLU cc_start: 0.7452 (tm-30) cc_final: 0.6815 (tm-30) REVERT: D 36 GLN cc_start: 0.8889 (tt0) cc_final: 0.8527 (tm-30) REVERT: D 90 PHE cc_start: 0.8310 (m-80) cc_final: 0.8100 (m-80) REVERT: D 157 LYS cc_start: 0.9261 (ttmt) cc_final: 0.8989 (tppp) REVERT: D 160 LYS cc_start: 0.8868 (mtpp) cc_final: 0.8634 (mttp) REVERT: E 1 MET cc_start: 0.7996 (mmm) cc_final: 0.7775 (mmt) REVERT: E 22 ASP cc_start: 0.9157 (t0) cc_final: 0.8864 (t0) REVERT: E 61 ARG cc_start: 0.9354 (mtm110) cc_final: 0.8914 (mtm110) REVERT: E 94 GLN cc_start: 0.9119 (pm20) cc_final: 0.8737 (pm20) REVERT: E 100 MET cc_start: 0.9519 (mmm) cc_final: 0.9279 (mmt) REVERT: E 109 LEU cc_start: 0.9711 (mp) cc_final: 0.9216 (pp) REVERT: F 3 LEU cc_start: 0.8009 (OUTLIER) cc_final: 0.6876 (pp) REVERT: F 41 GLU cc_start: 0.9185 (mm-30) cc_final: 0.8753 (mp0) REVERT: F 77 LYS cc_start: 0.9426 (mtmt) cc_final: 0.9219 (tptp) REVERT: F 78 ILE cc_start: 0.8977 (OUTLIER) cc_final: 0.8501 (tp) REVERT: F 90 LEU cc_start: 0.7668 (pp) cc_final: 0.7375 (pp) REVERT: F 98 PHE cc_start: 0.9436 (t80) cc_final: 0.9111 (t80) REVERT: F 99 PHE cc_start: 0.9234 (t80) cc_final: 0.8949 (t80) REVERT: F 137 PHE cc_start: 0.9275 (m-80) cc_final: 0.9039 (m-80) REVERT: F 139 GLU cc_start: 0.8374 (mp0) cc_final: 0.7536 (pm20) REVERT: F 143 ASP cc_start: 0.8320 (m-30) cc_final: 0.7866 (m-30) REVERT: F 172 PHE cc_start: 0.6551 (m-80) cc_final: 0.6323 (m-10) REVERT: G 36 LEU cc_start: 0.8982 (mm) cc_final: 0.8122 (tp) REVERT: G 38 ASP cc_start: 0.8832 (t0) cc_final: 0.8621 (t0) REVERT: G 57 TYR cc_start: 0.8947 (m-80) cc_final: 0.8281 (m-10) REVERT: G 70 LEU cc_start: 0.9045 (mt) cc_final: 0.8783 (mt) REVERT: G 87 GLN cc_start: 0.8996 (mt0) cc_final: 0.8662 (mp10) REVERT: G 148 ARG cc_start: 0.9208 (ttt-90) cc_final: 0.8318 (ttt90) REVERT: G 152 ARG cc_start: 0.8041 (tpp80) cc_final: 0.7710 (tpp80) REVERT: G 154 GLU cc_start: 0.8786 (OUTLIER) cc_final: 0.7828 (pt0) REVERT: G 162 ARG cc_start: 0.8322 (ptp-170) cc_final: 0.8084 (ptp-170) REVERT: G 163 TYR cc_start: 0.7898 (m-10) cc_final: 0.7637 (m-80) REVERT: H 48 GLU cc_start: 0.9281 (mm-30) cc_final: 0.8944 (mm-30) REVERT: H 53 GLU cc_start: 0.8687 (mp0) cc_final: 0.8425 (mp0) REVERT: I 99 LYS cc_start: 0.5542 (OUTLIER) cc_final: 0.5141 (mmtm) REVERT: I 135 MET cc_start: 0.0480 (mpt) cc_final: -0.0522 (mtt) REVERT: J 15 TRP cc_start: 0.9168 (m100) cc_final: 0.8943 (m100) REVERT: J 19 ASP cc_start: 0.9055 (t70) cc_final: 0.8589 (t0) REVERT: J 31 GLU cc_start: 0.9423 (tp30) cc_final: 0.9190 (tp30) REVERT: J 35 ARG cc_start: 0.9179 (mmt180) cc_final: 0.8817 (mmm-85) REVERT: J 91 GLU cc_start: 0.9202 (mt-10) cc_final: 0.8847 (mt-10) REVERT: J 92 MET cc_start: 0.9560 (mmm) cc_final: 0.9215 (mmm) REVERT: J 96 ARG cc_start: 0.9342 (mmm160) cc_final: 0.9126 (mmm-85) REVERT: J 98 GLU cc_start: 0.9352 (mp0) cc_final: 0.7828 (mm-30) REVERT: J 102 GLU cc_start: 0.8891 (tt0) cc_final: 0.8491 (mt-10) REVERT: J 108 MET cc_start: 0.8046 (mtm) cc_final: 0.7842 (mtm) REVERT: J 118 MET cc_start: 0.8753 (ptp) cc_final: 0.8542 (mtp) REVERT: J 122 LEU cc_start: 0.9566 (tp) cc_final: 0.9364 (tt) REVERT: J 125 TYR cc_start: 0.8583 (m-80) cc_final: 0.8201 (m-10) REVERT: J 136 GLN cc_start: 0.8475 (mp10) cc_final: 0.8247 (mp10) REVERT: K 6 THR cc_start: 0.8951 (m) cc_final: 0.8384 (m) REVERT: K 7 MET cc_start: 0.8986 (OUTLIER) cc_final: 0.8606 (tpp) REVERT: K 19 VAL cc_start: 0.9440 (m) cc_final: 0.8914 (p) REVERT: K 21 CYS cc_start: 0.9561 (t) cc_final: 0.9059 (t) REVERT: K 23 LYS cc_start: 0.8633 (ttmm) cc_final: 0.7902 (tttt) REVERT: K 28 SER cc_start: 0.9272 (p) cc_final: 0.8901 (m) REVERT: K 58 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8878 (pp) REVERT: K 78 ARG cc_start: 0.9204 (mtm180) cc_final: 0.8712 (mtm180) REVERT: K 88 ASN cc_start: 0.9340 (t0) cc_final: 0.9075 (t0) REVERT: K 89 ASN cc_start: 0.9359 (OUTLIER) cc_final: 0.9113 (t0) REVERT: K 105 ARG cc_start: 0.8826 (mmm160) cc_final: 0.7983 (tpt90) REVERT: K 107 LEU cc_start: 0.9367 (tp) cc_final: 0.9152 (tp) REVERT: K 108 ARG cc_start: 0.9212 (ttt180) cc_final: 0.8681 (ttt180) REVERT: K 113 MET cc_start: 0.9103 (mmp) cc_final: 0.8694 (mmp) REVERT: L 38 GLN cc_start: 0.9061 (tt0) cc_final: 0.8687 (tp-100) REVERT: L 111 ILE cc_start: 0.8515 (mp) cc_final: 0.7991 (tp) REVERT: L 135 ILE cc_start: 0.9328 (mt) cc_final: 0.8904 (tt) REVERT: L 136 GLU cc_start: 0.9426 (mt-10) cc_final: 0.8876 (mm-30) REVERT: M 8 LYS cc_start: 0.9102 (OUTLIER) cc_final: 0.8897 (ttpt) REVERT: M 16 ARG cc_start: 0.8973 (mmt90) cc_final: 0.8718 (mmm-85) REVERT: M 47 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8632 (tm-30) REVERT: M 51 ARG cc_start: 0.9024 (mmm160) cc_final: 0.8148 (mmm160) REVERT: M 55 ARG cc_start: 0.8708 (ttm-80) cc_final: 0.7984 (ptm160) REVERT: M 104 GLU cc_start: 0.7750 (mt-10) cc_final: 0.7228 (mt-10) REVERT: M 106 ASP cc_start: 0.8816 (OUTLIER) cc_final: 0.8587 (m-30) REVERT: M 110 GLU cc_start: 0.8316 (tm-30) cc_final: 0.7214 (tm-30) REVERT: N 20 MET cc_start: 0.9484 (ptm) cc_final: 0.9062 (ptp) REVERT: N 36 THR cc_start: 0.9385 (t) cc_final: 0.8676 (p) REVERT: N 53 THR cc_start: 0.9236 (m) cc_final: 0.8961 (p) REVERT: N 82 GLU cc_start: 0.8568 (mp0) cc_final: 0.7802 (mp0) REVERT: N 106 ASP cc_start: 0.8133 (p0) cc_final: 0.7522 (p0) REVERT: N 107 ASN cc_start: 0.9327 (t0) cc_final: 0.9102 (t0) REVERT: N 110 MET cc_start: 0.9007 (mmm) cc_final: 0.8247 (mmm) REVERT: O 12 THR cc_start: 0.9431 (m) cc_final: 0.9057 (p) REVERT: O 16 ARG cc_start: 0.9441 (mmt-90) cc_final: 0.8875 (mmp80) REVERT: O 26 LEU cc_start: 0.9409 (OUTLIER) cc_final: 0.9188 (mm) REVERT: O 76 LYS cc_start: 0.9711 (tppt) cc_final: 0.9304 (tptp) REVERT: O 80 GLU cc_start: 0.9518 (mt-10) cc_final: 0.9254 (pt0) REVERT: O 92 PHE cc_start: 0.9144 (t80) cc_final: 0.8820 (t80) REVERT: P 2 ASN cc_start: 0.9180 (p0) cc_final: 0.8725 (p0) REVERT: P 6 GLN cc_start: 0.9168 (tm-30) cc_final: 0.8536 (tm-30) REVERT: P 30 TRP cc_start: 0.9109 (m100) cc_final: 0.8722 (m100) REVERT: P 40 GLN cc_start: 0.9347 (tt0) cc_final: 0.8886 (tm-30) REVERT: P 42 PHE cc_start: 0.9062 (t80) cc_final: 0.8544 (t80) REVERT: P 54 LEU cc_start: 0.9601 (tp) cc_final: 0.9319 (tt) REVERT: P 70 GLU cc_start: 0.8162 (tt0) cc_final: 0.7239 (tt0) REVERT: P 87 ARG cc_start: 0.9073 (OUTLIER) cc_final: 0.8749 (ttt-90) REVERT: Q 21 LYS cc_start: 0.9309 (ttmt) cc_final: 0.8966 (ttpp) REVERT: Q 30 VAL cc_start: 0.9251 (t) cc_final: 0.9000 (p) REVERT: Q 35 PHE cc_start: 0.9530 (t80) cc_final: 0.9144 (t80) REVERT: Q 75 TYR cc_start: 0.9376 (t80) cc_final: 0.9050 (t80) REVERT: Q 76 SER cc_start: 0.9100 (p) cc_final: 0.8492 (t) REVERT: Q 89 ILE cc_start: 0.8409 (mp) cc_final: 0.7997 (mp) REVERT: R 5 PHE cc_start: 0.9409 (p90) cc_final: 0.9167 (p90) REVERT: R 10 LYS cc_start: 0.9191 (OUTLIER) cc_final: 0.8547 (mmtt) REVERT: R 11 GLN cc_start: 0.9213 (mm-40) cc_final: 0.8792 (mm-40) REVERT: R 18 GLN cc_start: 0.8312 (OUTLIER) cc_final: 0.8089 (pt0) REVERT: R 23 GLU cc_start: 0.8444 (tp30) cc_final: 0.7857 (mm-30) REVERT: R 24 LYS cc_start: 0.9403 (ttpp) cc_final: 0.9067 (pttp) REVERT: R 34 GLU cc_start: 0.8925 (mt-10) cc_final: 0.8597 (mm-30) REVERT: R 79 ARG cc_start: 0.8626 (ptp90) cc_final: 0.8232 (ptm160) REVERT: R 87 GLN cc_start: 0.9121 (tt0) cc_final: 0.8859 (tt0) REVERT: R 95 ASP cc_start: 0.8507 (m-30) cc_final: 0.8279 (m-30) REVERT: S 6 LYS cc_start: 0.8967 (ptpt) cc_final: 0.8559 (pttm) REVERT: S 8 ARG cc_start: 0.9291 (mtp85) cc_final: 0.8785 (ptp-110) REVERT: S 18 ARG cc_start: 0.9193 (ttm170) cc_final: 0.8286 (mtt180) REVERT: S 31 GLN cc_start: 0.9536 (OUTLIER) cc_final: 0.9242 (pp30) REVERT: S 39 THR cc_start: 0.8947 (m) cc_final: 0.8542 (p) REVERT: S 53 SER cc_start: 0.9220 (t) cc_final: 0.8964 (p) REVERT: S 77 ASP cc_start: 0.9110 (p0) cc_final: 0.8436 (p0) REVERT: S 92 ARG cc_start: 0.9034 (ptm-80) cc_final: 0.8711 (tmm-80) REVERT: T 1 MET cc_start: 0.4762 (ptm) cc_final: 0.2081 (mmm) REVERT: T 8 LEU cc_start: 0.9268 (pp) cc_final: 0.9020 (pp) REVERT: T 9 LYS cc_start: 0.9594 (mtpt) cc_final: 0.9139 (ptpp) REVERT: T 11 LEU cc_start: 0.9212 (mp) cc_final: 0.8612 (mp) REVERT: T 12 ARG cc_start: 0.9106 (mmm160) cc_final: 0.8484 (mmm-85) REVERT: T 54 GLU cc_start: 0.9169 (mp0) cc_final: 0.8414 (pm20) REVERT: T 68 LYS cc_start: 0.9372 (mmtm) cc_final: 0.9027 (mmtt) REVERT: T 80 TRP cc_start: 0.9180 (p-90) cc_final: 0.8883 (p-90) REVERT: U 32 LYS cc_start: 0.9541 (mttt) cc_final: 0.9310 (mmmt) REVERT: V 26 PHE cc_start: 0.9190 (p90) cc_final: 0.8778 (p90) REVERT: V 45 ASP cc_start: 0.9298 (m-30) cc_final: 0.8757 (t0) REVERT: V 46 LYS cc_start: 0.9822 (mttp) cc_final: 0.9361 (mtpp) REVERT: V 49 ASN cc_start: 0.9214 (m110) cc_final: 0.8716 (p0) REVERT: V 50 MET cc_start: 0.9161 (mtp) cc_final: 0.8489 (mtp) REVERT: V 82 TYR cc_start: 0.9233 (p90) cc_final: 0.8944 (p90) REVERT: V 87 GLN cc_start: 0.7698 (mp10) cc_final: 0.7457 (mp10) REVERT: W 16 ARG cc_start: 0.8884 (mmt-90) cc_final: 0.8498 (mmt-90) REVERT: W 35 ARG cc_start: 0.8964 (mmm-85) cc_final: 0.8599 (mmm-85) REVERT: W 60 ASP cc_start: 0.9347 (m-30) cc_final: 0.9100 (m-30) REVERT: W 62 LYS cc_start: 0.9205 (OUTLIER) cc_final: 0.8732 (mtmm) REVERT: W 79 GLU cc_start: 0.8612 (mp0) cc_final: 0.8291 (mp0) REVERT: X 15 ASN cc_start: 0.8614 (m-40) cc_final: 0.7445 (t0) REVERT: X 16 ASN cc_start: 0.8784 (t0) cc_final: 0.8508 (t0) REVERT: X 17 ARG cc_start: 0.9032 (tpp80) cc_final: 0.7276 (mpp80) REVERT: X 22 ASN cc_start: 0.8111 (m110) cc_final: 0.7792 (m110) REVERT: X 25 LYS cc_start: 0.9154 (mttp) cc_final: 0.8349 (mtpp) REVERT: X 36 ARG cc_start: 0.9484 (ptm-80) cc_final: 0.9005 (ptm-80) REVERT: X 53 LYS cc_start: 0.9160 (ttpt) cc_final: 0.8765 (tttp) REVERT: X 69 GLU cc_start: 0.9227 (mm-30) cc_final: 0.9005 (mm-30) REVERT: X 75 GLU cc_start: 0.8515 (mm-30) cc_final: 0.8009 (mm-30) REVERT: Y 1 MET cc_start: 0.9153 (tpt) cc_final: 0.8393 (tpp) REVERT: Y 5 GLU cc_start: 0.9349 (mt-10) cc_final: 0.8568 (mt-10) REVERT: Y 29 ARG cc_start: 0.9032 (OUTLIER) cc_final: 0.8349 (ttp80) REVERT: Y 38 GLN cc_start: 0.9176 (tp40) cc_final: 0.8858 (tm-30) REVERT: Y 39 GLN cc_start: 0.8776 (mt0) cc_final: 0.8368 (mt0) REVERT: Y 40 SER cc_start: 0.9104 (p) cc_final: 0.8801 (t) REVERT: Y 45 GLN cc_start: 0.9380 (pt0) cc_final: 0.9173 (pt0) REVERT: Y 57 LEU cc_start: 0.9860 (tt) cc_final: 0.9643 (pp) REVERT: Y 60 LYS cc_start: 0.9703 (tppt) cc_final: 0.9366 (mmtt) REVERT: Z 5 LYS cc_start: 0.9393 (mmmm) cc_final: 0.8996 (mmmt) REVERT: Z 15 ARG cc_start: 0.9064 (mmm160) cc_final: 0.8683 (mmm160) REVERT: Z 35 VAL cc_start: 0.9198 (p) cc_final: 0.8789 (t) REVERT: Z 44 ARG cc_start: 0.9486 (mmm160) cc_final: 0.9263 (mmm-85) REVERT: Z 47 ILE cc_start: 0.9624 (tp) cc_final: 0.9399 (pt) REVERT: Z 52 PHE cc_start: 0.9443 (p90) cc_final: 0.8694 (p90) REVERT: Z 53 MET cc_start: 0.9217 (ptt) cc_final: 0.8560 (ptt) REVERT: 0 14 MET cc_start: 0.9377 (mpp) cc_final: 0.9051 (mpp) REVERT: 0 19 ASP cc_start: 0.9200 (m-30) cc_final: 0.8980 (m-30) REVERT: 1 6 GLU cc_start: 0.9076 (pt0) cc_final: 0.8563 (pm20) REVERT: 1 9 LYS cc_start: 0.8757 (tttt) cc_final: 0.8263 (tttm) REVERT: 1 18 HIS cc_start: 0.9304 (t70) cc_final: 0.9028 (t-90) REVERT: 1 24 LYS cc_start: 0.9102 (ttpt) cc_final: 0.8813 (ptmm) REVERT: 1 36 LYS cc_start: 0.9206 (tttt) cc_final: 0.8810 (ttpt) REVERT: 1 39 ASP cc_start: 0.9120 (t0) cc_final: 0.8849 (t0) REVERT: 1 47 ILE cc_start: 0.9409 (mp) cc_final: 0.9065 (tp) REVERT: 2 8 SER cc_start: 0.9424 (t) cc_final: 0.9174 (t) REVERT: 2 12 ARG cc_start: 0.9653 (ttt-90) cc_final: 0.9063 (ttm-80) REVERT: 2 13 ASN cc_start: 0.9416 (m-40) cc_final: 0.8404 (t0) REVERT: 2 15 SER cc_start: 0.9455 (t) cc_final: 0.9201 (p) REVERT: 2 19 ARG cc_start: 0.9141 (mtp85) cc_final: 0.8852 (mmm-85) REVERT: 2 26 ASN cc_start: 0.9157 (m-40) cc_final: 0.8856 (m-40) REVERT: 3 22 LYS cc_start: 0.9022 (pttt) cc_final: 0.8817 (ptmt) REVERT: 3 24 LYS cc_start: 0.9322 (tttt) cc_final: 0.9104 (tttm) REVERT: 3 29 ARG cc_start: 0.8274 (mmt180) cc_final: 0.7501 (mmp80) REVERT: 3 44 ARG cc_start: 0.8809 (ttm110) cc_final: 0.8103 (mtt-85) REVERT: 4 1 MET cc_start: 0.8243 (ptm) cc_final: 0.7359 (ttp) REVERT: 4 22 VAL cc_start: 0.9213 (t) cc_final: 0.8728 (t) REVERT: 4 34 LYS cc_start: 0.9098 (ttpt) cc_final: 0.8885 (tttp) REVERT: 5 1 MET cc_start: 0.3862 (tpt) cc_final: 0.3376 (tpt) REVERT: 5 38 MET cc_start: 0.2440 (tpp) cc_final: 0.2087 (tpp) REVERT: b 22 TRP cc_start: 0.8295 (p-90) cc_final: 0.7812 (p-90) REVERT: b 26 MET cc_start: 0.8795 (ptp) cc_final: 0.8554 (ptm) REVERT: b 95 TRP cc_start: 0.8623 (t60) cc_final: 0.7804 (t60) REVERT: b 99 MET cc_start: 0.8663 (ptp) cc_final: 0.7906 (ptp) REVERT: b 107 ARG cc_start: 0.8946 (OUTLIER) cc_final: 0.8740 (mtp-110) REVERT: b 119 GLN cc_start: 0.9770 (pt0) cc_final: 0.9546 (pp30) REVERT: b 142 LYS cc_start: 0.9462 (tttm) cc_final: 0.9182 (mttt) REVERT: b 145 ASN cc_start: 0.8951 (OUTLIER) cc_final: 0.8681 (p0) REVERT: b 173 LYS cc_start: 0.9313 (tttt) cc_final: 0.9081 (tptt) REVERT: b 212 TYR cc_start: 0.8259 (m-80) cc_final: 0.7861 (m-80) REVERT: c 26 LYS cc_start: 0.9626 (ttpp) cc_final: 0.9201 (mttt) REVERT: c 45 GLU cc_start: 0.9164 (tt0) cc_final: 0.8800 (pt0) REVERT: c 66 THR cc_start: 0.9079 (m) cc_final: 0.8251 (p) REVERT: c 68 HIS cc_start: 0.8673 (m90) cc_final: 0.7919 (m90) REVERT: c 110 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8630 (mm) REVERT: c 149 LYS cc_start: 0.9053 (ttmt) cc_final: 0.8836 (tttp) REVERT: c 166 TRP cc_start: 0.8729 (p-90) cc_final: 0.8250 (p-90) REVERT: c 177 LEU cc_start: 0.9657 (mt) cc_final: 0.9391 (mt) REVERT: c 184 ASN cc_start: 0.8409 (m110) cc_final: 0.8208 (m-40) REVERT: c 191 THR cc_start: 0.9158 (t) cc_final: 0.8772 (p) REVERT: c 200 TRP cc_start: 0.9191 (m-90) cc_final: 0.8134 (m-90) REVERT: d 3 TYR cc_start: 0.7940 (t80) cc_final: 0.7729 (t80) REVERT: d 50 TYR cc_start: 0.9284 (t80) cc_final: 0.8630 (t80) REVERT: d 59 LYS cc_start: 0.9534 (ttpt) cc_final: 0.9285 (ttpp) REVERT: d 64 TYR cc_start: 0.9159 (m-10) cc_final: 0.8955 (m-10) REVERT: d 72 ARG cc_start: 0.9305 (ttp80) cc_final: 0.8683 (ttp80) REVERT: d 74 TYR cc_start: 0.9036 (m-80) cc_final: 0.8613 (m-80) REVERT: d 77 GLU cc_start: 0.9319 (tp30) cc_final: 0.9063 (tp30) REVERT: d 81 LEU cc_start: 0.9025 (mp) cc_final: 0.8726 (mt) REVERT: d 88 ASN cc_start: 0.9004 (m-40) cc_final: 0.8781 (m110) REVERT: d 89 LEU cc_start: 0.9588 (tp) cc_final: 0.9338 (pp) REVERT: d 104 MET cc_start: 0.8894 (mmt) cc_final: 0.8276 (tpp) REVERT: d 134 TYR cc_start: 0.9272 (t80) cc_final: 0.8267 (t80) REVERT: d 135 GLN cc_start: 0.9141 (tp-100) cc_final: 0.8910 (mp10) REVERT: d 137 SER cc_start: 0.8668 (t) cc_final: 0.8117 (p) REVERT: d 140 ASP cc_start: 0.7405 (m-30) cc_final: 0.6462 (m-30) REVERT: e 18 ASN cc_start: 0.8325 (t0) cc_final: 0.8091 (t0) REVERT: e 23 THR cc_start: 0.8977 (OUTLIER) cc_final: 0.8427 (p) REVERT: e 33 THR cc_start: 0.9040 (p) cc_final: 0.8810 (p) REVERT: e 42 ASN cc_start: 0.9084 (t0) cc_final: 0.8705 (m110) REVERT: e 51 LYS cc_start: 0.8563 (ttpt) cc_final: 0.8208 (ttpt) REVERT: e 77 ASN cc_start: 0.9202 (OUTLIER) cc_final: 0.8915 (p0) REVERT: e 95 MET cc_start: 0.8470 (OUTLIER) cc_final: 0.8117 (ppp) REVERT: e 104 ILE cc_start: 0.9081 (tp) cc_final: 0.8856 (mp) REVERT: e 122 VAL cc_start: 0.7962 (OUTLIER) cc_final: 0.7470 (m) REVERT: e 123 LEU cc_start: 0.9331 (mt) cc_final: 0.9055 (mt) REVERT: e 144 GLU cc_start: 0.9183 (tm-30) cc_final: 0.8915 (tm-30) REVERT: e 156 ARG cc_start: 0.6240 (tmm160) cc_final: 0.5948 (ttp-110) REVERT: f 1 MET cc_start: 0.8574 (OUTLIER) cc_final: 0.8257 (ttt) REVERT: f 21 MET cc_start: 0.9424 (mtp) cc_final: 0.9218 (mmm) REVERT: f 25 TYR cc_start: 0.8675 (m-80) cc_final: 0.8290 (m-80) REVERT: f 44 ARG cc_start: 0.8805 (mtp-110) cc_final: 0.8416 (ttm-80) REVERT: f 49 TYR cc_start: 0.8176 (p90) cc_final: 0.7839 (p90) REVERT: f 62 MET cc_start: 0.8255 (mmm) cc_final: 0.7951 (mmm) REVERT: f 68 GLN cc_start: 0.7882 (mp10) cc_final: 0.7562 (mp10) REVERT: f 72 ASP cc_start: 0.9587 (m-30) cc_final: 0.9276 (m-30) REVERT: f 78 PHE cc_start: 0.9511 (m-10) cc_final: 0.9223 (m-80) REVERT: f 90 MET cc_start: 0.8043 (mtm) cc_final: 0.7400 (mtt) REVERT: g 6 ILE cc_start: 0.8621 (pp) cc_final: 0.8097 (mp) REVERT: g 25 PHE cc_start: 0.9506 (t80) cc_final: 0.9238 (t80) REVERT: g 30 MET cc_start: 0.8847 (ttp) cc_final: 0.8556 (ttt) REVERT: g 49 LEU cc_start: 0.9179 (mm) cc_final: 0.8976 (pp) REVERT: g 135 LYS cc_start: 0.9427 (tptm) cc_final: 0.9177 (tppt) REVERT: h 2 MET cc_start: 0.9255 (tpp) cc_final: 0.8576 (mmm) REVERT: h 32 LYS cc_start: 0.9450 (mmmm) cc_final: 0.9149 (mmmm) REVERT: h 40 LYS cc_start: 0.9605 (tmtm) cc_final: 0.9295 (tppt) REVERT: h 44 PHE cc_start: 0.9423 (m-80) cc_final: 0.8178 (m-10) REVERT: h 90 GLU cc_start: 0.8396 (tt0) cc_final: 0.7989 (tt0) REVERT: i 26 LYS cc_start: 0.9066 (ptmm) cc_final: 0.8521 (ptmm) REVERT: i 28 VAL cc_start: 0.8922 (t) cc_final: 0.8408 (m) REVERT: i 47 VAL cc_start: 0.8702 (m) cc_final: 0.8459 (p) REVERT: i 63 TYR cc_start: 0.8659 (t80) cc_final: 0.8031 (t80) REVERT: i 79 ARG cc_start: 0.9477 (ttp80) cc_final: 0.8825 (ttp80) REVERT: i 83 THR cc_start: 0.8100 (p) cc_final: 0.7547 (p) REVERT: i 102 PHE cc_start: 0.8196 (m-80) cc_final: 0.7447 (m-80) REVERT: j 16 ARG cc_start: 0.9477 (tpt-90) cc_final: 0.9266 (tpp80) REVERT: j 40 ILE cc_start: 0.9294 (mm) cc_final: 0.8861 (mp) REVERT: j 46 LYS cc_start: 0.8777 (mtmm) cc_final: 0.8453 (mtmm) REVERT: j 88 MET cc_start: 0.6663 (mmm) cc_final: 0.6184 (tmm) REVERT: k 17 ASP cc_start: 0.8835 (p0) cc_final: 0.8632 (p0) REVERT: k 51 PHE cc_start: 0.7941 (m-80) cc_final: 0.7225 (m-80) REVERT: k 60 PHE cc_start: 0.8842 (t80) cc_final: 0.7947 (t80) REVERT: l 37 TYR cc_start: 0.9194 (p90) cc_final: 0.8796 (p90) REVERT: l 65 TYR cc_start: 0.8898 (t80) cc_final: 0.8675 (t80) REVERT: l 80 LEU cc_start: 0.9192 (tp) cc_final: 0.8977 (tp) REVERT: l 110 LYS cc_start: 0.9498 (mmtt) cc_final: 0.9037 (mmtm) REVERT: l 111 GLN cc_start: 0.8718 (OUTLIER) cc_final: 0.8301 (pt0) REVERT: m 80 MET cc_start: 0.9287 (mtt) cc_final: 0.8727 (mmt) REVERT: m 85 TYR cc_start: 0.9140 (t80) cc_final: 0.8921 (t80) REVERT: m 94 LEU cc_start: 0.8918 (mt) cc_final: 0.8312 (mp) REVERT: n 77 PHE cc_start: 0.8875 (m-80) cc_final: 0.8463 (m-10) REVERT: n 92 GLU cc_start: 0.9229 (mm-30) cc_final: 0.8966 (mm-30) REVERT: o 13 GLU cc_start: 0.8695 (tm-30) cc_final: 0.8467 (tm-30) REVERT: o 14 PHE cc_start: 0.8277 (m-80) cc_final: 0.7637 (m-10) REVERT: o 17 ASP cc_start: 0.9076 (p0) cc_final: 0.8736 (p0) REVERT: o 53 ARG cc_start: 0.8809 (OUTLIER) cc_final: 0.8554 (tmm-80) REVERT: o 57 ARG cc_start: 0.8721 (ttp80) cc_final: 0.8424 (ttp80) REVERT: o 71 ARG cc_start: 0.9034 (ttp80) cc_final: 0.8629 (ttp80) REVERT: o 72 LYS cc_start: 0.9734 (tppt) cc_final: 0.9455 (tppt) REVERT: p 35 ARG cc_start: 0.8689 (tmm-80) cc_final: 0.8238 (ttt-90) REVERT: p 70 ARG cc_start: 0.9231 (mmm-85) cc_final: 0.8918 (mmm-85) REVERT: q 7 LEU cc_start: 0.9172 (mp) cc_final: 0.8678 (mp) REVERT: q 10 ARG cc_start: 0.8522 (tpp80) cc_final: 0.8311 (tpp80) REVERT: r 56 ARG cc_start: 0.8777 (ttm-80) cc_final: 0.7990 (ttm-80) REVERT: r 62 ARG cc_start: 0.9277 (mtm180) cc_final: 0.8992 (mtm-85) REVERT: r 63 TYR cc_start: 0.8928 (t80) cc_final: 0.8663 (t80) REVERT: r 67 LEU cc_start: 0.9311 (mm) cc_final: 0.9086 (mm) REVERT: r 69 TYR cc_start: 0.7975 (m-80) cc_final: 0.7766 (m-10) REVERT: s 9 PHE cc_start: 0.8353 (t80) cc_final: 0.7946 (t80) REVERT: s 12 LEU cc_start: 0.9182 (mt) cc_final: 0.8918 (pp) REVERT: s 65 MET cc_start: 0.9241 (mtm) cc_final: 0.8754 (ptp) REVERT: s 72 GLU cc_start: 0.8556 (mm-30) cc_final: 0.7859 (mm-30) REVERT: s 77 ARG cc_start: 0.9033 (OUTLIER) cc_final: 0.8752 (mtt-85) REVERT: t 14 GLU cc_start: 0.9483 (mm-30) cc_final: 0.9274 (mm-30) REVERT: t 23 ARG cc_start: 0.8991 (mtp180) cc_final: 0.8558 (mtp180) REVERT: t 58 ASP cc_start: 0.8418 (m-30) cc_final: 0.7832 (m-30) REVERT: u 44 ARG cc_start: 0.8986 (tpp-160) cc_final: 0.8254 (tpp-160) REVERT: u 46 ARG cc_start: 0.8840 (tpp80) cc_final: 0.8618 (tpp80) REVERT: v 123 GLU cc_start: 0.9080 (tp30) cc_final: 0.8723 (tp30) REVERT: v 159 TYR cc_start: 0.8990 (m-80) cc_final: 0.8691 (m-10) REVERT: v 224 ILE cc_start: 0.6760 (mt) cc_final: 0.6380 (mt) REVERT: v 225 ASP cc_start: 0.7070 (m-30) cc_final: 0.5915 (p0) REVERT: v 260 GLU cc_start: 0.8572 (OUTLIER) cc_final: 0.8100 (pm20) REVERT: v 283 MET cc_start: 0.9400 (mtm) cc_final: 0.9031 (ptp) REVERT: v 287 GLN cc_start: 0.9308 (mt0) cc_final: 0.8839 (mm-40) REVERT: v 290 GLU cc_start: 0.9125 (mt-10) cc_final: 0.8525 (mp0) REVERT: v 310 TYR cc_start: 0.8574 (m-80) cc_final: 0.8123 (m-80) REVERT: w 16 PHE cc_start: 0.6153 (m-80) cc_final: 0.5721 (m-80) REVERT: w 84 VAL cc_start: 0.9041 (t) cc_final: 0.8835 (p) REVERT: w 127 MET cc_start: 0.9134 (ttt) cc_final: 0.8694 (tpt) REVERT: w 184 HIS cc_start: 0.8519 (m-70) cc_final: 0.8005 (m-70) REVERT: w 270 ASP cc_start: 0.9352 (m-30) cc_final: 0.9141 (p0) REVERT: w 294 ASP cc_start: 0.9220 (m-30) cc_final: 0.8846 (p0) REVERT: w 307 MET cc_start: 0.7844 (ppp) cc_final: 0.7358 (pmm) REVERT: w 379 PHE cc_start: 0.8326 (m-80) cc_final: 0.8061 (m-80) REVERT: w 384 MET cc_start: 0.7743 (mmt) cc_final: 0.7315 (mmt) REVERT: w 418 GLN cc_start: 0.8626 (mt0) cc_final: 0.8336 (mm-40) outliers start: 315 outliers final: 185 residues processed: 2507 average time/residue: 1.3896 time to fit residues: 5921.9675 Evaluate side-chains 2310 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 2096 time to evaluate : 7.465 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 8 THR Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 71 ASP Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 140 VAL Chi-restraints excluded: chain C residue 161 VAL Chi-restraints excluded: chain C residue 170 TYR Chi-restraints excluded: chain C residue 191 LEU Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 11 MET Chi-restraints excluded: chain D residue 13 ARG Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 108 ASP Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 161 MET Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 10 SER Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 52 VAL Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 93 SER Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain F residue 3 LEU Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 120 ILE Chi-restraints excluded: chain G residue 127 GLN Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain H residue 12 LEU Chi-restraints excluded: chain H residue 15 LEU Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain I residue 99 LYS Chi-restraints excluded: chain K residue 7 MET Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 87 LEU Chi-restraints excluded: chain K residue 89 ASN Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain K residue 117 SER Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 89 VAL Chi-restraints excluded: chain M residue 105 MET Chi-restraints excluded: chain M residue 106 ASP Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain N residue 6 SER Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 76 VAL Chi-restraints excluded: chain N residue 95 THR Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 87 ILE Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 87 ARG Chi-restraints excluded: chain Q residue 74 SER Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 18 GLN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain S residue 31 GLN Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 55 ILE Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 76 VAL Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 10 VAL Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 28 LEU Chi-restraints excluded: chain U residue 53 GLN Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 31 SER Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 67 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain W residue 77 SER Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 29 ARG Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 42 VAL Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 30 HIS Chi-restraints excluded: chain 3 residue 49 VAL Chi-restraints excluded: chain 4 residue 3 VAL Chi-restraints excluded: chain 4 residue 13 ASN Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 93 HIS Chi-restraints excluded: chain b residue 107 ARG Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 137 THR Chi-restraints excluded: chain b residue 145 ASN Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 167 HIS Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain c residue 7 ASN Chi-restraints excluded: chain c residue 90 VAL Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 190 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain e residue 9 GLU Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 77 ASN Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 116 VAL Chi-restraints excluded: chain e residue 122 VAL Chi-restraints excluded: chain e residue 148 SER Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 18 VAL Chi-restraints excluded: chain f residue 85 ILE Chi-restraints excluded: chain h residue 105 THR Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain i residue 95 SER Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain i residue 115 VAL Chi-restraints excluded: chain i residue 127 SER Chi-restraints excluded: chain j residue 15 HIS Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 42 LEU Chi-restraints excluded: chain j residue 51 VAL Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 124 LYS Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 62 VAL Chi-restraints excluded: chain l residue 111 GLN Chi-restraints excluded: chain l residue 120 ARG Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 43 LYS Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain m residue 73 SER Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 107 THR Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 9 LYS Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 24 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 53 ARG Chi-restraints excluded: chain o residue 58 MET Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 52 LEU Chi-restraints excluded: chain q residue 6 THR Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 69 THR Chi-restraints excluded: chain s residue 18 VAL Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 77 ARG Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 109 ARG Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 171 VAL Chi-restraints excluded: chain v residue 222 LEU Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 247 THR Chi-restraints excluded: chain v residue 260 GLU Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 278 ILE Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 324 LEU Chi-restraints excluded: chain v residue 326 LEU Chi-restraints excluded: chain v residue 332 VAL Chi-restraints excluded: chain v residue 342 GLU Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 313 ASP Chi-restraints excluded: chain w residue 385 MET Chi-restraints excluded: chain w residue 409 GLN Chi-restraints excluded: chain w residue 412 LEU Chi-restraints excluded: chain w residue 501 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1102 random chunks: chunk 556 optimal weight: 20.0000 chunk 310 optimal weight: 10.0000 chunk 832 optimal weight: 8.9990 chunk 681 optimal weight: 30.0000 chunk 276 optimal weight: 20.0000 chunk 1002 optimal weight: 0.0010 chunk 1083 optimal weight: 6.9990 chunk 892 optimal weight: 20.0000 chunk 994 optimal weight: 0.0050 chunk 341 optimal weight: 4.9990 chunk 804 optimal weight: 10.0000 overall best weight: 4.2006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 162 GLN ** C 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 42 ASN D 49 GLN D 173 GLN E 41 GLN E 62 GLN ** F 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 114 HIS H 28 ASN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 80 HIS ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 82 ASN K 89 ASN M 88 ASN ** M 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 87 GLN S 9 HIS S 40 ASN S 57 ASN ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 75 GLN W 42 HIS Y 27 ASN Y 45 GLN ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 4 GLN 1 45 HIS b 35 ASN ** b 167 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 177 ASN ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 163 GLN ** e 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 36 GLN j 20 GLN ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 14 GLN ** k 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 71 HIS l 111 GLN ** n 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 51 HIS ** t 2 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 185 GLN v 238 ASN v 263 GLN v 264 HIS ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 492 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8493 moved from start: 0.3758 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 164156 Z= 0.188 Angle : 0.603 16.196 244652 Z= 0.308 Chirality : 0.033 0.413 31137 Planarity : 0.005 0.060 13786 Dihedral : 23.595 178.742 79813 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 18.04 Ramachandran Plot: Outliers : 0.29 % Allowed : 8.25 % Favored : 91.46 % Rotamer: Outliers : 5.94 % Allowed : 23.70 % Favored : 70.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.27 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.30 (0.10), residues: 6535 helix: -0.39 (0.11), residues: 2025 sheet: -1.64 (0.14), residues: 1141 loop : -2.23 (0.10), residues: 3369 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP g 102 HIS 0.018 0.001 HIS 1 45 PHE 0.039 0.002 PHE D 82 TYR 0.028 0.002 TYR w 503 ARG 0.012 0.001 ARG u 34 *********************** 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 2536 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 2215 time to evaluate : 6.840 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: C 20 ASN cc_start: 0.9185 (t0) cc_final: 0.8854 (t0) REVERT: C 23 LEU cc_start: 0.9237 (mt) cc_final: 0.8972 (mt) REVERT: C 52 HIS cc_start: 0.7853 (m170) cc_final: 0.7623 (m-70) REVERT: C 78 GLU cc_start: 0.8250 (tt0) cc_final: 0.8005 (tt0) REVERT: C 95 TYR cc_start: 0.8721 (m-10) cc_final: 0.8215 (m-80) REVERT: C 96 LYS cc_start: 0.9661 (tptt) cc_final: 0.9405 (tppt) REVERT: C 97 ASP cc_start: 0.7917 (p0) cc_final: 0.6601 (p0) REVERT: C 99 GLU cc_start: 0.7229 (pt0) cc_final: 0.6643 (pt0) REVERT: C 113 ASP cc_start: 0.8677 (m-30) cc_final: 0.8282 (m-30) REVERT: C 142 ASN cc_start: 0.9221 (t0) cc_final: 0.8942 (t0) REVERT: C 144 GLU cc_start: 0.8142 (mt-10) cc_final: 0.7545 (mt-10) REVERT: C 162 GLN cc_start: 0.8934 (tt0) cc_final: 0.8673 (tt0) REVERT: C 172 THR cc_start: 0.9649 (m) cc_final: 0.9347 (p) REVERT: C 174 ARG cc_start: 0.9366 (ttp80) cc_final: 0.9044 (ptm160) REVERT: C 180 MET cc_start: 0.8786 (mtt) cc_final: 0.8513 (mtm) REVERT: C 184 GLU cc_start: 0.8647 (mp0) cc_final: 0.8342 (pm20) REVERT: C 224 MET cc_start: 0.9011 (mtt) cc_final: 0.8786 (mtm) REVERT: C 242 HIS cc_start: 0.8663 (m90) cc_final: 0.8388 (m90) REVERT: C 264 LYS cc_start: 0.9004 (ptmt) cc_final: 0.8735 (ptmt) REVERT: D 1 MET cc_start: 0.7385 (pmm) cc_final: 0.7162 (pmm) REVERT: D 13 ARG cc_start: 0.8923 (OUTLIER) cc_final: 0.8459 (ttp-170) REVERT: D 14 ILE cc_start: 0.9261 (mm) cc_final: 0.8928 (mm) REVERT: D 28 GLU cc_start: 0.7454 (tm-30) cc_final: 0.6901 (tm-30) REVERT: D 30 GLU cc_start: 0.8160 (mm-30) cc_final: 0.7841 (mm-30) REVERT: D 36 GLN cc_start: 0.9407 (tt0) cc_final: 0.8631 (tm-30) REVERT: D 42 ASN cc_start: 0.8358 (OUTLIER) cc_final: 0.7491 (t0) REVERT: D 125 TRP cc_start: 0.9528 (m100) cc_final: 0.9251 (m100) REVERT: D 128 ARG cc_start: 0.8026 (ttt180) cc_final: 0.7528 (ttt-90) REVERT: E 1 MET cc_start: 0.8139 (mmm) cc_final: 0.7719 (mmm) REVERT: E 22 ASP cc_start: 0.9286 (t0) cc_final: 0.8763 (t0) REVERT: E 61 ARG cc_start: 0.9365 (mtm110) cc_final: 0.8791 (mtm110) REVERT: E 90 GLN cc_start: 0.9259 (pp30) cc_final: 0.8849 (pp30) REVERT: E 92 HIS cc_start: 0.8342 (OUTLIER) cc_final: 0.8107 (m-70) REVERT: E 94 GLN cc_start: 0.9189 (pm20) cc_final: 0.8890 (pm20) REVERT: E 109 LEU cc_start: 0.9677 (mp) cc_final: 0.9118 (pp) REVERT: F 37 MET cc_start: 0.8479 (tmm) cc_final: 0.8020 (tmm) REVERT: F 78 ILE cc_start: 0.8969 (OUTLIER) cc_final: 0.8558 (tp) REVERT: F 99 PHE cc_start: 0.9196 (t80) cc_final: 0.8806 (t80) REVERT: F 137 PHE cc_start: 0.9274 (m-80) cc_final: 0.8980 (m-80) REVERT: F 139 GLU cc_start: 0.8409 (mp0) cc_final: 0.7674 (pm20) REVERT: G 25 ILE cc_start: 0.8817 (mt) cc_final: 0.8550 (pt) REVERT: G 34 ARG cc_start: 0.7921 (tpp80) cc_final: 0.7248 (mmm160) REVERT: G 36 LEU cc_start: 0.8974 (mm) cc_final: 0.8002 (tp) REVERT: G 38 ASP cc_start: 0.8744 (t0) cc_final: 0.8393 (t0) REVERT: G 57 TYR cc_start: 0.8981 (m-80) cc_final: 0.8140 (m-10) REVERT: G 87 GLN cc_start: 0.9050 (mt0) cc_final: 0.8684 (mp10) REVERT: G 115 GLN cc_start: 0.9438 (tp-100) cc_final: 0.9004 (tp-100) REVERT: G 148 ARG cc_start: 0.9175 (ttt-90) cc_final: 0.8268 (ttt90) REVERT: G 152 ARG cc_start: 0.8187 (tpp80) cc_final: 0.7806 (tpp80) REVERT: G 154 GLU cc_start: 0.8859 (OUTLIER) cc_final: 0.8101 (pt0) REVERT: G 163 TYR cc_start: 0.7653 (m-10) cc_final: 0.7421 (m-80) REVERT: H 48 GLU cc_start: 0.9264 (mm-30) cc_final: 0.8997 (mm-30) REVERT: H 53 GLU cc_start: 0.8658 (mp0) cc_final: 0.8382 (mp0) REVERT: I 135 MET cc_start: 0.0397 (mpt) cc_final: -0.0422 (mtt) REVERT: J 15 TRP cc_start: 0.9132 (m100) cc_final: 0.8797 (m100) REVERT: J 19 ASP cc_start: 0.9084 (t70) cc_final: 0.8604 (t0) REVERT: J 31 GLU cc_start: 0.9256 (tp30) cc_final: 0.9048 (tp30) REVERT: J 35 ARG cc_start: 0.9103 (mmt180) cc_final: 0.8696 (mmm-85) REVERT: J 54 ILE cc_start: 0.9550 (mm) cc_final: 0.9299 (mm) REVERT: J 90 GLU cc_start: 0.9061 (pp20) cc_final: 0.8768 (pp20) REVERT: J 91 GLU cc_start: 0.9171 (mt-10) cc_final: 0.8850 (mp0) REVERT: J 92 MET cc_start: 0.9591 (mmm) cc_final: 0.9205 (mmm) REVERT: J 96 ARG cc_start: 0.9360 (mmm160) cc_final: 0.9078 (mmm-85) REVERT: J 98 GLU cc_start: 0.9366 (mp0) cc_final: 0.8418 (mm-30) REVERT: J 136 GLN cc_start: 0.8502 (mp10) cc_final: 0.8257 (mp10) REVERT: K 6 THR cc_start: 0.9064 (m) cc_final: 0.8721 (m) REVERT: K 21 CYS cc_start: 0.9495 (t) cc_final: 0.8942 (t) REVERT: K 23 LYS cc_start: 0.8681 (ttmm) cc_final: 0.8098 (tttm) REVERT: K 28 SER cc_start: 0.9278 (p) cc_final: 0.8826 (m) REVERT: K 44 LYS cc_start: 0.9450 (mmtt) cc_final: 0.9139 (mmpt) REVERT: K 67 LYS cc_start: 0.8953 (tppt) cc_final: 0.8452 (tppt) REVERT: K 78 ARG cc_start: 0.9253 (mtm180) cc_final: 0.8659 (mtm180) REVERT: K 88 ASN cc_start: 0.9404 (t0) cc_final: 0.9171 (t0) REVERT: K 98 ARG cc_start: 0.8695 (mtp85) cc_final: 0.8321 (mtp-110) REVERT: K 105 ARG cc_start: 0.8872 (mmm160) cc_final: 0.8016 (tpt90) REVERT: K 107 LEU cc_start: 0.9415 (tp) cc_final: 0.9134 (tp) REVERT: K 108 ARG cc_start: 0.9164 (ttt180) cc_final: 0.8855 (ttt180) REVERT: K 112 PHE cc_start: 0.9341 (m-80) cc_final: 0.9067 (m-80) REVERT: L 111 ILE cc_start: 0.8187 (mp) cc_final: 0.7649 (mm) REVERT: L 135 ILE cc_start: 0.9338 (mt) cc_final: 0.8999 (tt) REVERT: L 136 GLU cc_start: 0.9439 (mt-10) cc_final: 0.8909 (mm-30) REVERT: M 16 ARG cc_start: 0.9020 (mmt90) cc_final: 0.8748 (mmm-85) REVERT: M 47 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8887 (tm-30) REVERT: M 50 ARG cc_start: 0.9128 (ttp80) cc_final: 0.8776 (ttp-110) REVERT: M 51 ARG cc_start: 0.9054 (mmm160) cc_final: 0.8348 (mmm160) REVERT: M 55 ARG cc_start: 0.8767 (ttm-80) cc_final: 0.8106 (mmp80) REVERT: M 104 GLU cc_start: 0.7641 (mt-10) cc_final: 0.7370 (mt-10) REVERT: M 106 ASP cc_start: 0.8883 (OUTLIER) cc_final: 0.8672 (m-30) REVERT: M 110 GLU cc_start: 0.8379 (tm-30) cc_final: 0.7573 (tm-30) REVERT: N 9 GLN cc_start: 0.9113 (pt0) cc_final: 0.8506 (pm20) REVERT: N 20 MET cc_start: 0.9494 (ptm) cc_final: 0.9077 (ptp) REVERT: N 24 MET cc_start: 0.9459 (ttp) cc_final: 0.8758 (tmm) REVERT: N 32 GLU cc_start: 0.8935 (mp0) cc_final: 0.8531 (mp0) REVERT: N 34 ILE cc_start: 0.9434 (pt) cc_final: 0.9166 (mt) REVERT: N 49 GLU cc_start: 0.8550 (mm-30) cc_final: 0.7350 (mm-30) REVERT: N 53 THR cc_start: 0.9228 (m) cc_final: 0.8938 (p) REVERT: N 78 LYS cc_start: 0.9385 (tppp) cc_final: 0.9094 (tppp) REVERT: N 106 ASP cc_start: 0.8147 (p0) cc_final: 0.7350 (p0) REVERT: O 16 ARG cc_start: 0.9442 (mmt-90) cc_final: 0.8848 (mmp80) REVERT: O 26 LEU cc_start: 0.9389 (OUTLIER) cc_final: 0.9151 (mm) REVERT: O 52 SER cc_start: 0.8929 (p) cc_final: 0.8578 (t) REVERT: O 74 VAL cc_start: 0.9563 (m) cc_final: 0.9352 (p) REVERT: O 92 PHE cc_start: 0.9124 (t80) cc_final: 0.8826 (t80) REVERT: O 98 GLN cc_start: 0.9374 (tp-100) cc_final: 0.9093 (mp10) REVERT: O 104 GLN cc_start: 0.9267 (tt0) cc_final: 0.8926 (tm-30) REVERT: P 23 ASP cc_start: 0.8249 (m-30) cc_final: 0.7962 (m-30) REVERT: P 28 LYS cc_start: 0.9279 (mtmm) cc_final: 0.8814 (mtmm) REVERT: P 30 TRP cc_start: 0.9248 (m100) cc_final: 0.8993 (m100) REVERT: P 40 GLN cc_start: 0.9332 (tt0) cc_final: 0.9009 (tm-30) REVERT: P 54 LEU cc_start: 0.9549 (tp) cc_final: 0.9332 (tt) REVERT: P 62 LYS cc_start: 0.9258 (ttmt) cc_final: 0.8970 (ttmm) REVERT: P 70 GLU cc_start: 0.8255 (tt0) cc_final: 0.7479 (tt0) REVERT: P 87 ARG cc_start: 0.9179 (OUTLIER) cc_final: 0.8944 (ttt-90) REVERT: Q 21 LYS cc_start: 0.9315 (ttmt) cc_final: 0.9017 (ttpp) REVERT: Q 35 PHE cc_start: 0.9600 (t80) cc_final: 0.9336 (t80) REVERT: Q 38 VAL cc_start: 0.9699 (t) cc_final: 0.9482 (m) REVERT: Q 50 ARG cc_start: 0.9273 (OUTLIER) cc_final: 0.9071 (mtt90) REVERT: Q 75 TYR cc_start: 0.9410 (t80) cc_final: 0.9182 (t80) REVERT: Q 76 SER cc_start: 0.9180 (p) cc_final: 0.8573 (t) REVERT: R 5 PHE cc_start: 0.9554 (p90) cc_final: 0.9250 (p90) REVERT: R 6 GLN cc_start: 0.8616 (pm20) cc_final: 0.8042 (pm20) REVERT: R 21 ARG cc_start: 0.8942 (ttm110) cc_final: 0.8580 (ttm110) REVERT: R 23 GLU cc_start: 0.8578 (tp30) cc_final: 0.7932 (mm-30) REVERT: R 24 LYS cc_start: 0.9433 (ttpp) cc_final: 0.9102 (pttp) REVERT: R 34 GLU cc_start: 0.8880 (mt-10) cc_final: 0.8586 (mm-30) REVERT: R 40 MET cc_start: 0.8467 (tpp) cc_final: 0.8144 (tpp) REVERT: R 41 ILE cc_start: 0.9546 (pt) cc_final: 0.9330 (pt) REVERT: R 79 ARG cc_start: 0.8504 (ptp90) cc_final: 0.8100 (ptm160) REVERT: R 83 TYR cc_start: 0.9056 (t80) cc_final: 0.8645 (t80) REVERT: R 95 ASP cc_start: 0.8524 (m-30) cc_final: 0.7788 (m-30) REVERT: S 1 MET cc_start: 0.6752 (tpt) cc_final: 0.6378 (tpp) REVERT: S 6 LYS cc_start: 0.8988 (ptpt) cc_final: 0.8502 (pttp) REVERT: S 8 ARG cc_start: 0.9328 (mtp85) cc_final: 0.8989 (ptp-110) REVERT: S 18 ARG cc_start: 0.9162 (ttm170) cc_final: 0.8736 (mtm180) REVERT: S 31 GLN cc_start: 0.9625 (pt0) cc_final: 0.9225 (pp30) REVERT: S 53 SER cc_start: 0.9231 (t) cc_final: 0.8995 (p) REVERT: S 77 ASP cc_start: 0.8979 (p0) cc_final: 0.8155 (p0) REVERT: T 1 MET cc_start: 0.5185 (ptm) cc_final: 0.2533 (mmm) REVERT: T 11 LEU cc_start: 0.9223 (mp) cc_final: 0.8640 (mm) REVERT: T 12 ARG cc_start: 0.9046 (mmm160) cc_final: 0.8457 (mmm-85) REVERT: T 48 GLN cc_start: 0.8959 (mt0) cc_final: 0.8503 (mm110) REVERT: T 68 LYS cc_start: 0.9474 (mmtm) cc_final: 0.9108 (mmtt) REVERT: T 77 ARG cc_start: 0.8831 (mmm-85) cc_final: 0.8618 (mmm-85) REVERT: U 32 LYS cc_start: 0.9544 (mttt) cc_final: 0.9250 (mmmm) REVERT: U 87 GLU cc_start: 0.7541 (mt-10) cc_final: 0.7231 (mt-10) REVERT: V 45 ASP cc_start: 0.9271 (m-30) cc_final: 0.8689 (t0) REVERT: V 49 ASN cc_start: 0.9213 (m110) cc_final: 0.8676 (p0) REVERT: V 50 MET cc_start: 0.9056 (mtp) cc_final: 0.8350 (mtp) REVERT: V 59 GLU cc_start: 0.9097 (mt-10) cc_final: 0.8887 (mt-10) REVERT: V 77 VAL cc_start: 0.8975 (t) cc_final: 0.8732 (p) REVERT: V 79 ARG cc_start: 0.9444 (tpp80) cc_final: 0.9210 (mpt-90) REVERT: V 83 LYS cc_start: 0.9341 (OUTLIER) cc_final: 0.9117 (mtpp) REVERT: V 87 GLN cc_start: 0.8204 (mp10) cc_final: 0.7976 (mp10) REVERT: W 10 ARG cc_start: 0.8712 (mtt90) cc_final: 0.8495 (ptp90) REVERT: W 16 ARG cc_start: 0.8959 (mmt-90) cc_final: 0.8554 (mmt-90) REVERT: W 60 ASP cc_start: 0.9270 (m-30) cc_final: 0.9020 (m-30) REVERT: W 62 LYS cc_start: 0.9317 (OUTLIER) cc_final: 0.8464 (mtmm) REVERT: W 68 LYS cc_start: 0.8702 (tppt) cc_final: 0.8385 (tppt) REVERT: W 74 LYS cc_start: 0.9471 (mmmt) cc_final: 0.9211 (mmtp) REVERT: W 79 GLU cc_start: 0.8635 (mp0) cc_final: 0.8179 (tm-30) REVERT: X 15 ASN cc_start: 0.8711 (m-40) cc_final: 0.8085 (t0) REVERT: X 17 ARG cc_start: 0.8918 (tpp80) cc_final: 0.8636 (tpp80) REVERT: X 22 ASN cc_start: 0.7904 (m110) cc_final: 0.7599 (m-40) REVERT: X 25 LYS cc_start: 0.9065 (mttp) cc_final: 0.8454 (mtpp) REVERT: X 42 GLU cc_start: 0.9317 (mm-30) cc_final: 0.9072 (tm-30) REVERT: X 53 LYS cc_start: 0.9216 (ttpt) cc_final: 0.8910 (tttp) REVERT: X 55 MET cc_start: 0.9360 (mmm) cc_final: 0.8873 (mpp) REVERT: X 75 GLU cc_start: 0.8621 (mm-30) cc_final: 0.7574 (mp0) REVERT: Y 1 MET cc_start: 0.9361 (tpt) cc_final: 0.9057 (mmm) REVERT: Y 4 LYS cc_start: 0.9521 (pptt) cc_final: 0.8606 (pptt) REVERT: Y 13 GLU cc_start: 0.9408 (mt-10) cc_final: 0.9177 (mp0) REVERT: Y 29 ARG cc_start: 0.9061 (OUTLIER) cc_final: 0.8442 (ttp80) REVERT: Y 38 GLN cc_start: 0.9180 (tp40) cc_final: 0.8875 (tm-30) REVERT: Y 39 GLN cc_start: 0.8783 (mt0) cc_final: 0.8346 (mt0) REVERT: Y 40 SER cc_start: 0.9084 (p) cc_final: 0.8698 (t) REVERT: Y 45 GLN cc_start: 0.9306 (pt0) cc_final: 0.8988 (pt0) REVERT: Y 57 LEU cc_start: 0.9885 (tt) cc_final: 0.9684 (pp) REVERT: Z 35 VAL cc_start: 0.9114 (p) cc_final: 0.8663 (p) REVERT: Z 38 GLU cc_start: 0.8568 (pp20) cc_final: 0.8271 (pp20) REVERT: Z 44 ARG cc_start: 0.9528 (mmm160) cc_final: 0.9135 (mmm160) REVERT: Z 47 ILE cc_start: 0.9609 (tp) cc_final: 0.9377 (pt) REVERT: 0 4 GLN cc_start: 0.9115 (OUTLIER) cc_final: 0.8806 (mm-40) REVERT: 0 14 MET cc_start: 0.9496 (OUTLIER) cc_final: 0.9091 (mpp) REVERT: 0 19 ASP cc_start: 0.9258 (m-30) cc_final: 0.8874 (m-30) REVERT: 0 45 ASP cc_start: 0.8851 (p0) cc_final: 0.8644 (p0) REVERT: 1 6 GLU cc_start: 0.9228 (pt0) cc_final: 0.8686 (pm20) REVERT: 1 24 LYS cc_start: 0.9089 (ttpt) cc_final: 0.8631 (ptmm) REVERT: 1 35 LEU cc_start: 0.8784 (mm) cc_final: 0.7931 (tp) REVERT: 1 36 LYS cc_start: 0.9289 (tttt) cc_final: 0.8952 (ttpt) REVERT: 1 37 LYS cc_start: 0.9314 (mtpt) cc_final: 0.9016 (mtpt) REVERT: 1 39 ASP cc_start: 0.9335 (t0) cc_final: 0.8862 (t0) REVERT: 1 47 ILE cc_start: 0.9338 (mp) cc_final: 0.9099 (tp) REVERT: 1 49 LYS cc_start: 0.9259 (mtmm) cc_final: 0.9025 (pttm) REVERT: 2 8 SER cc_start: 0.9372 (t) cc_final: 0.9140 (t) REVERT: 2 13 ASN cc_start: 0.9391 (m-40) cc_final: 0.8271 (t0) REVERT: 2 15 SER cc_start: 0.9488 (t) cc_final: 0.9216 (p) REVERT: 2 26 ASN cc_start: 0.9235 (m-40) cc_final: 0.8928 (m-40) REVERT: 2 33 ARG cc_start: 0.9224 (mtm-85) cc_final: 0.8524 (mtm-85) REVERT: 3 22 LYS cc_start: 0.9156 (pttt) cc_final: 0.8920 (ptmt) REVERT: 3 29 ARG cc_start: 0.8322 (mmt180) cc_final: 0.7529 (mmp80) REVERT: 3 30 HIS cc_start: 0.7654 (OUTLIER) cc_final: 0.7422 (p-80) REVERT: 3 44 ARG cc_start: 0.8857 (ttm110) cc_final: 0.8554 (mmm-85) REVERT: 3 63 TYR cc_start: 0.8322 (m-80) cc_final: 0.8030 (m-10) REVERT: 4 1 MET cc_start: 0.8413 (ptm) cc_final: 0.7322 (ttp) REVERT: 4 34 LYS cc_start: 0.9095 (ttpt) cc_final: 0.8798 (tttp) REVERT: 5 1 MET cc_start: 0.4321 (tpt) cc_final: 0.3497 (tpt) REVERT: 5 38 MET cc_start: 0.2589 (tpp) cc_final: 0.2007 (tpp) REVERT: b 22 TRP cc_start: 0.8344 (p-90) cc_final: 0.7994 (p-90) REVERT: b 26 MET cc_start: 0.8923 (ptp) cc_final: 0.8715 (ptm) REVERT: b 48 MET cc_start: 0.9249 (mmm) cc_final: 0.8850 (mmm) REVERT: b 95 TRP cc_start: 0.8676 (t60) cc_final: 0.8239 (t60) REVERT: b 108 GLN cc_start: 0.9129 (OUTLIER) cc_final: 0.8692 (pm20) REVERT: b 139 GLU cc_start: 0.9033 (tm-30) cc_final: 0.8787 (pp20) REVERT: b 142 LYS cc_start: 0.9456 (tttm) cc_final: 0.9123 (mtpt) REVERT: b 173 LYS cc_start: 0.9361 (tttt) cc_final: 0.9122 (tptt) REVERT: b 202 ASN cc_start: 0.8403 (OUTLIER) cc_final: 0.8053 (t0) REVERT: b 212 TYR cc_start: 0.8302 (m-80) cc_final: 0.7895 (m-80) REVERT: c 18 ASN cc_start: 0.8628 (m-40) cc_final: 0.8188 (p0) REVERT: c 26 LYS cc_start: 0.9545 (ttpp) cc_final: 0.9306 (mttt) REVERT: c 66 THR cc_start: 0.9013 (m) cc_final: 0.8508 (p) REVERT: c 68 HIS cc_start: 0.8776 (m90) cc_final: 0.8125 (m90) REVERT: c 149 LYS cc_start: 0.9018 (ttmt) cc_final: 0.8642 (tttp) REVERT: c 166 TRP cc_start: 0.8816 (p-90) cc_final: 0.8352 (p-90) REVERT: c 169 GLU cc_start: 0.8546 (tp30) cc_final: 0.8317 (tp30) REVERT: c 177 LEU cc_start: 0.9644 (mt) cc_final: 0.9378 (mt) REVERT: c 184 ASN cc_start: 0.8545 (m110) cc_final: 0.8280 (m-40) REVERT: c 200 TRP cc_start: 0.9338 (m-90) cc_final: 0.7968 (m-90) REVERT: d 59 LYS cc_start: 0.9485 (ttpt) cc_final: 0.9219 (ttpp) REVERT: d 72 ARG cc_start: 0.9254 (ttp80) cc_final: 0.8836 (ttp80) REVERT: d 77 GLU cc_start: 0.9300 (tp30) cc_final: 0.9052 (tp30) REVERT: d 81 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8708 (mt) REVERT: d 88 ASN cc_start: 0.8894 (m-40) cc_final: 0.8634 (m110) REVERT: d 89 LEU cc_start: 0.9602 (OUTLIER) cc_final: 0.9355 (pp) REVERT: d 104 MET cc_start: 0.8868 (mmt) cc_final: 0.7999 (tpp) REVERT: d 119 HIS cc_start: 0.8222 (m90) cc_final: 0.7753 (m170) REVERT: d 135 GLN cc_start: 0.9132 (tp-100) cc_final: 0.8807 (mp10) REVERT: e 18 ASN cc_start: 0.8523 (t0) cc_final: 0.8157 (t0) REVERT: e 23 THR cc_start: 0.8742 (OUTLIER) cc_final: 0.8160 (p) REVERT: e 33 THR cc_start: 0.9115 (p) cc_final: 0.8909 (p) REVERT: e 42 ASN cc_start: 0.9119 (t0) cc_final: 0.8732 (m110) REVERT: e 51 LYS cc_start: 0.8619 (ttpt) cc_final: 0.8332 (ttpt) REVERT: e 54 GLU cc_start: 0.8549 (tp30) cc_final: 0.8166 (tp30) REVERT: e 69 ASN cc_start: 0.9183 (m-40) cc_final: 0.8423 (t0) REVERT: e 85 LYS cc_start: 0.8948 (mptt) cc_final: 0.8617 (mmmt) REVERT: e 144 GLU cc_start: 0.9188 (tm-30) cc_final: 0.8857 (tm-30) REVERT: f 1 MET cc_start: 0.8701 (OUTLIER) cc_final: 0.8379 (ttt) REVERT: f 14 GLN cc_start: 0.8733 (mp10) cc_final: 0.8410 (mp10) REVERT: f 25 TYR cc_start: 0.8566 (m-80) cc_final: 0.8339 (m-80) REVERT: f 46 GLN cc_start: 0.8578 (tp40) cc_final: 0.8349 (tp40) REVERT: f 49 TYR cc_start: 0.7668 (p90) cc_final: 0.7363 (p90) REVERT: f 61 LEU cc_start: 0.8893 (pp) cc_final: 0.8637 (pp) REVERT: f 62 MET cc_start: 0.8371 (mmm) cc_final: 0.8147 (mmm) REVERT: f 72 ASP cc_start: 0.9531 (m-30) cc_final: 0.9311 (m-30) REVERT: f 75 GLU cc_start: 0.9198 (tm-30) cc_final: 0.8591 (tm-30) REVERT: f 79 ARG cc_start: 0.8639 (ttm110) cc_final: 0.8042 (ttm110) REVERT: g 6 ILE cc_start: 0.8644 (pp) cc_final: 0.8168 (mp) REVERT: g 25 PHE cc_start: 0.9536 (t80) cc_final: 0.9143 (t80) REVERT: g 115 MET cc_start: 0.8866 (ttt) cc_final: 0.8189 (mtt) REVERT: g 135 LYS cc_start: 0.9455 (tptm) cc_final: 0.9205 (tppt) REVERT: h 8 ASP cc_start: 0.9007 (m-30) cc_final: 0.8643 (m-30) REVERT: h 40 LYS cc_start: 0.9497 (tmtm) cc_final: 0.9122 (tptp) REVERT: h 42 GLU cc_start: 0.8852 (tp30) cc_final: 0.8535 (tm-30) REVERT: h 44 PHE cc_start: 0.9400 (m-80) cc_final: 0.8401 (m-10) REVERT: h 86 LYS cc_start: 0.9234 (mmmm) cc_final: 0.8625 (mmmm) REVERT: h 90 GLU cc_start: 0.8449 (tt0) cc_final: 0.8175 (tt0) REVERT: i 19 PHE cc_start: 0.8987 (m-80) cc_final: 0.8674 (m-10) REVERT: i 26 LYS cc_start: 0.8917 (ptmm) cc_final: 0.8678 (ptmm) REVERT: i 28 VAL cc_start: 0.8933 (t) cc_final: 0.8465 (m) REVERT: i 36 GLN cc_start: 0.9790 (pt0) cc_final: 0.9586 (pt0) REVERT: i 52 GLU cc_start: 0.8144 (mp0) cc_final: 0.7915 (mp0) REVERT: i 63 TYR cc_start: 0.8671 (t80) cc_final: 0.8141 (t80) REVERT: i 74 GLN cc_start: 0.8798 (mt0) cc_final: 0.8429 (mm-40) REVERT: i 79 ARG cc_start: 0.9467 (ttp80) cc_final: 0.8797 (ttp80) REVERT: i 84 ARG cc_start: 0.9041 (mmm-85) cc_final: 0.8767 (mtm180) REVERT: i 102 PHE cc_start: 0.8263 (m-80) cc_final: 0.7157 (m-80) REVERT: i 119 LYS cc_start: 0.8646 (ttpp) cc_final: 0.8369 (pttm) REVERT: j 46 LYS cc_start: 0.8948 (mtmm) cc_final: 0.8700 (mtmm) REVERT: j 88 MET cc_start: 0.6774 (mmm) cc_final: 0.6298 (tmm) REVERT: k 17 ASP cc_start: 0.9092 (p0) cc_final: 0.8784 (p0) REVERT: k 51 PHE cc_start: 0.7983 (m-80) cc_final: 0.7534 (m-80) REVERT: k 60 PHE cc_start: 0.8455 (t80) cc_final: 0.8187 (t80) REVERT: k 67 GLU cc_start: 0.8551 (mp0) cc_final: 0.8241 (mp0) REVERT: l 5 GLN cc_start: 0.9029 (mt0) cc_final: 0.8654 (mp10) REVERT: l 37 TYR cc_start: 0.9206 (p90) cc_final: 0.9000 (p90) REVERT: l 65 TYR cc_start: 0.8931 (t80) cc_final: 0.8522 (t80) REVERT: l 80 LEU cc_start: 0.9250 (tp) cc_final: 0.9020 (tp) REVERT: l 110 LYS cc_start: 0.9508 (mmtt) cc_final: 0.8963 (mmtm) REVERT: l 122 LYS cc_start: 0.8334 (tptm) cc_final: 0.8125 (tptm) REVERT: m 80 MET cc_start: 0.9216 (mtt) cc_final: 0.8560 (mmt) REVERT: n 6 LYS cc_start: 0.9281 (mtpt) cc_final: 0.8973 (mtpp) REVERT: n 77 PHE cc_start: 0.8925 (m-80) cc_final: 0.8613 (m-80) REVERT: n 92 GLU cc_start: 0.9331 (mm-30) cc_final: 0.8746 (mm-30) REVERT: o 14 PHE cc_start: 0.8349 (m-80) cc_final: 0.7610 (m-80) REVERT: o 17 ASP cc_start: 0.9188 (p0) cc_final: 0.8862 (p0) REVERT: o 53 ARG cc_start: 0.8768 (OUTLIER) cc_final: 0.8548 (ttt90) REVERT: p 31 ARG cc_start: 0.8629 (ttp-170) cc_final: 0.8285 (ttp-170) REVERT: p 35 ARG cc_start: 0.8755 (tmm-80) cc_final: 0.8255 (ttt-90) REVERT: q 29 LYS cc_start: 0.9603 (ttmm) cc_final: 0.9185 (tptp) REVERT: q 71 SER cc_start: 0.9151 (m) cc_final: 0.8916 (t) REVERT: q 76 ARG cc_start: 0.9237 (ptt90) cc_final: 0.8811 (ppt90) REVERT: r 31 TYR cc_start: 0.8863 (m-80) cc_final: 0.8611 (m-10) REVERT: r 49 LYS cc_start: 0.9057 (pttm) cc_final: 0.8575 (tttt) REVERT: r 56 ARG cc_start: 0.8803 (ttm-80) cc_final: 0.8112 (ttm-80) REVERT: r 62 ARG cc_start: 0.9232 (mtm180) cc_final: 0.8874 (mtm-85) REVERT: r 63 TYR cc_start: 0.9049 (t80) cc_final: 0.8464 (t80) REVERT: r 64 LEU cc_start: 0.9427 (mt) cc_final: 0.9110 (mt) REVERT: s 9 PHE cc_start: 0.7933 (t80) cc_final: 0.7517 (t80) REVERT: s 43 MET cc_start: 0.8454 (mmm) cc_final: 0.8111 (mmm) REVERT: s 54 ARG cc_start: 0.9100 (ptt-90) cc_final: 0.8615 (ptt180) REVERT: s 65 MET cc_start: 0.9302 (mtm) cc_final: 0.8769 (ptp) REVERT: s 77 ARG cc_start: 0.9011 (OUTLIER) cc_final: 0.8790 (mtt-85) REVERT: t 26 MET cc_start: 0.8825 (ppp) cc_final: 0.8386 (ppp) REVERT: t 31 ILE cc_start: 0.9731 (mm) cc_final: 0.9471 (tt) REVERT: t 58 ASP cc_start: 0.8179 (m-30) cc_final: 0.7618 (m-30) REVERT: t 67 HIS cc_start: 0.7425 (t-90) cc_final: 0.7187 (t-90) REVERT: t 69 ASN cc_start: 0.9133 (m110) cc_final: 0.8692 (m110) REVERT: u 44 ARG cc_start: 0.8967 (tpp-160) cc_final: 0.8158 (tpp-160) REVERT: u 46 ARG cc_start: 0.8819 (tpp80) cc_final: 0.8538 (tpp80) REVERT: v 123 GLU cc_start: 0.9040 (tp30) cc_final: 0.8773 (tp30) REVERT: v 133 ARG cc_start: 0.9447 (ttp80) cc_final: 0.9247 (ttp80) REVERT: v 153 GLU cc_start: 0.9076 (mp0) cc_final: 0.8853 (mp0) REVERT: v 159 TYR cc_start: 0.9077 (m-80) cc_final: 0.8817 (m-80) REVERT: v 225 ASP cc_start: 0.7245 (m-30) cc_final: 0.6223 (p0) REVERT: v 235 GLN cc_start: 0.8640 (tt0) cc_final: 0.8319 (tt0) REVERT: v 238 ASN cc_start: 0.8233 (p0) cc_final: 0.7282 (p0) REVERT: v 282 GLU cc_start: 0.7867 (pp20) cc_final: 0.7019 (pp20) REVERT: v 283 MET cc_start: 0.9361 (mtm) cc_final: 0.8962 (mmm) REVERT: v 287 GLN cc_start: 0.9364 (mt0) cc_final: 0.8978 (mm-40) REVERT: v 290 GLU cc_start: 0.9176 (mt-10) cc_final: 0.8563 (mp0) REVERT: v 310 TYR cc_start: 0.8577 (m-80) cc_final: 0.8128 (m-80) REVERT: v 319 ASP cc_start: 0.9068 (m-30) cc_final: 0.8794 (m-30) REVERT: v 331 GLU cc_start: 0.8304 (pm20) cc_final: 0.7920 (tp30) REVERT: w 16 PHE cc_start: 0.6154 (m-80) cc_final: 0.5840 (m-80) REVERT: w 127 MET cc_start: 0.9058 (ttt) cc_final: 0.8659 (tpt) REVERT: w 142 ASN cc_start: 0.7912 (OUTLIER) cc_final: 0.7686 (p0) REVERT: w 163 LYS cc_start: 0.9212 (mptt) cc_final: 0.8582 (ptmm) REVERT: w 294 ASP cc_start: 0.9267 (m-30) cc_final: 0.8973 (p0) REVERT: w 307 MET cc_start: 0.8205 (ppp) cc_final: 0.7867 (pmm) REVERT: w 331 LEU cc_start: 0.9221 (tp) cc_final: 0.8853 (tp) REVERT: w 384 MET cc_start: 0.7919 (mmt) cc_final: 0.7648 (mmt) outliers start: 321 outliers final: 201 residues processed: 2329 average time/residue: 1.3862 time to fit residues: 5495.4010 Evaluate side-chains 2274 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 225 poor density : 2049 time to evaluate : 6.801 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 67 LYS Chi-restraints excluded: chain C residue 71 ASP Chi-restraints excluded: chain C residue 90 ILE Chi-restraints excluded: chain C residue 128 THR Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 186 ASP Chi-restraints excluded: chain C residue 191 LEU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 249 VAL Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 11 MET Chi-restraints excluded: chain D residue 13 ARG Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 42 ASN Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 108 ASP Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 161 MET Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 174 SER Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 10 SER Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 51 GLU Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 92 HIS Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 120 SER Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain G residue 55 ASP Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain H residue 15 LEU Chi-restraints excluded: chain J residue 80 HIS Chi-restraints excluded: chain K residue 12 ASP Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 61 VAL Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 75 SER Chi-restraints excluded: chain K residue 87 LEU Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 42 THR Chi-restraints excluded: chain M residue 105 MET Chi-restraints excluded: chain M residue 106 ASP Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 95 THR 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 P residue 87 ARG Chi-restraints excluded: chain P residue 101 GLU Chi-restraints excluded: chain Q residue 50 ARG Chi-restraints excluded: chain Q residue 74 SER Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 54 VAL Chi-restraints excluded: chain S residue 16 LYS Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 55 ILE Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain U residue 10 VAL Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 53 GLN Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 38 LEU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 83 LYS Chi-restraints excluded: chain W residue 31 SER Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 58 LYS Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Y residue 29 ARG Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain 0 residue 4 GLN Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 14 MET Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 41 VAL Chi-restraints excluded: chain 1 residue 42 VAL Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 30 HIS Chi-restraints excluded: chain 4 residue 3 VAL Chi-restraints excluded: chain 4 residue 13 ASN Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 132 GLU Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 153 MET Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain c residue 7 ASN Chi-restraints excluded: chain c residue 32 LEU Chi-restraints excluded: chain c residue 148 ILE Chi-restraints excluded: chain c residue 160 GLU Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 98 ASP Chi-restraints excluded: chain d residue 118 SER Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 77 ASN Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain e residue 148 SER Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 18 VAL Chi-restraints excluded: chain f residue 85 ILE Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 98 GLU Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 123 LEU Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain h residue 1 SER Chi-restraints excluded: chain h residue 74 ILE Chi-restraints excluded: chain h residue 84 ILE Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain j residue 15 HIS Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 42 LEU Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 108 ASN Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 124 LYS Chi-restraints excluded: chain l residue 32 VAL Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 81 ILE Chi-restraints excluded: chain l residue 86 VAL Chi-restraints excluded: chain l residue 111 GLN Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 63 VAL Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 21 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 38 LEU Chi-restraints excluded: chain o residue 53 ARG Chi-restraints excluded: chain o residue 58 MET Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 74 LEU Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 69 THR Chi-restraints excluded: chain s residue 27 LYS Chi-restraints excluded: chain s residue 32 THR Chi-restraints excluded: chain s residue 38 THR Chi-restraints excluded: chain s residue 50 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 77 ARG Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain u residue 18 PHE Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 171 VAL Chi-restraints excluded: chain v residue 202 THR Chi-restraints excluded: chain v residue 222 LEU Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 244 ILE Chi-restraints excluded: chain v residue 257 CYS Chi-restraints excluded: chain v residue 263 GLN Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 278 ILE Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 324 LEU Chi-restraints excluded: chain v residue 344 ILE Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 23 ASP Chi-restraints excluded: chain w residue 142 ASN Chi-restraints excluded: chain w residue 144 LEU Chi-restraints excluded: chain w residue 193 TYR Chi-restraints excluded: chain w residue 222 ASP Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 313 ASP Chi-restraints excluded: chain w residue 407 LEU Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 499 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1102 random chunks: chunk 990 optimal weight: 20.0000 chunk 753 optimal weight: 20.0000 chunk 520 optimal weight: 30.0000 chunk 110 optimal weight: 30.0000 chunk 478 optimal weight: 10.0000 chunk 673 optimal weight: 20.0000 chunk 1006 optimal weight: 10.0000 chunk 1065 optimal weight: 20.0000 chunk 525 optimal weight: 20.0000 chunk 953 optimal weight: 0.1980 chunk 287 optimal weight: 20.0000 overall best weight: 12.0396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 89 ASN C 196 ASN ** D 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 42 ASN E 156 ASN ** F 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 29 ASN G 44 HIS ** I 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 80 HIS ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 82 ASN M 88 ASN ** M 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 38 GLN ** Q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 31 GLN S 57 ASN ** V 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 75 GLN ** V 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 35 ASN b 108 GLN b 119 GLN b 145 ASN ** b 167 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 177 ASN ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 134 ASN ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 17 GLN ** g 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 75 GLN ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 74 GLN j 20 GLN ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 71 HIS ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 62 ASN ** p 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 2 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 8 GLN ** w 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8693 moved from start: 0.5992 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.144 164156 Z= 0.439 Angle : 0.830 18.606 244652 Z= 0.424 Chirality : 0.042 0.356 31137 Planarity : 0.007 0.097 13786 Dihedral : 24.003 178.987 79813 Min Nonbonded Distance : 1.982 Molprobity Statistics. All-atom Clashscore : 35.57 Ramachandran Plot: Outliers : 0.41 % Allowed : 9.81 % Favored : 89.78 % Rotamer: Outliers : 9.19 % Allowed : 24.32 % Favored : 66.48 % Cbeta Deviations : 0.02 % 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: -2.32 (0.10), residues: 6535 helix: -0.53 (0.11), residues: 2031 sheet: -1.60 (0.15), residues: 1084 loop : -2.18 (0.10), residues: 3420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.003 TRP w 171 HIS 0.059 0.002 HIS J 80 PHE 0.049 0.003 PHE f 78 TYR 0.033 0.003 TYR Q 31 ARG 0.026 0.001 ARG d 127 *********************** 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 2660 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 497 poor density : 2163 time to evaluate : 6.758 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 20 ASN cc_start: 0.9307 (t0) cc_final: 0.8883 (t0) REVERT: C 23 LEU cc_start: 0.9371 (mt) cc_final: 0.9158 (mt) REVERT: C 52 HIS cc_start: 0.8015 (m170) cc_final: 0.7560 (m90) REVERT: C 85 ASN cc_start: 0.9273 (t0) cc_final: 0.9049 (m-40) REVERT: C 96 LYS cc_start: 0.9657 (tptt) cc_final: 0.9413 (tppt) REVERT: C 97 ASP cc_start: 0.8359 (p0) cc_final: 0.7157 (p0) REVERT: C 99 GLU cc_start: 0.7758 (pt0) cc_final: 0.7405 (pt0) REVERT: C 113 ASP cc_start: 0.8576 (m-30) cc_final: 0.8279 (m-30) REVERT: C 131 MET cc_start: 0.9094 (mmm) cc_final: 0.8893 (mmp) REVERT: C 144 GLU cc_start: 0.8430 (mt-10) cc_final: 0.7957 (mt-10) REVERT: C 162 GLN cc_start: 0.9355 (tt0) cc_final: 0.9128 (tt0) REVERT: C 172 THR cc_start: 0.9673 (m) cc_final: 0.9440 (p) REVERT: C 174 ARG cc_start: 0.9341 (ttp80) cc_final: 0.8985 (ptm160) REVERT: C 184 GLU cc_start: 0.9010 (mp0) cc_final: 0.8728 (pm20) REVERT: C 196 ASN cc_start: 0.9499 (OUTLIER) cc_final: 0.9108 (t0) REVERT: C 224 MET cc_start: 0.9156 (mtt) cc_final: 0.8925 (mpp) REVERT: C 238 ASN cc_start: 0.7238 (t0) cc_final: 0.7037 (t0) REVERT: C 242 HIS cc_start: 0.8825 (m90) cc_final: 0.8551 (m90) REVERT: D 13 ARG cc_start: 0.9135 (OUTLIER) cc_final: 0.8540 (ttp-170) REVERT: D 14 ILE cc_start: 0.9390 (mm) cc_final: 0.9024 (mm) REVERT: D 17 GLU cc_start: 0.9548 (mm-30) cc_final: 0.9275 (mp0) REVERT: D 28 GLU cc_start: 0.7493 (tm-30) cc_final: 0.7159 (tm-30) REVERT: D 30 GLU cc_start: 0.8145 (mm-30) cc_final: 0.7912 (mm-30) REVERT: D 42 ASN cc_start: 0.9002 (p0) cc_final: 0.8592 (t0) REVERT: D 130 GLN cc_start: 0.8456 (mt0) cc_final: 0.8178 (mt0) REVERT: D 157 LYS cc_start: 0.9543 (ttmt) cc_final: 0.9254 (ttmm) REVERT: D 160 LYS cc_start: 0.8814 (mtpp) cc_final: 0.8554 (mttp) REVERT: D 169 ARG cc_start: 0.8980 (ttt180) cc_final: 0.8724 (ttt-90) REVERT: D 172 VAL cc_start: 0.9518 (t) cc_final: 0.9305 (p) REVERT: E 1 MET cc_start: 0.8314 (mmm) cc_final: 0.7955 (mtp) REVERT: E 19 PHE cc_start: 0.9222 (OUTLIER) cc_final: 0.8930 (t80) REVERT: E 22 ASP cc_start: 0.9494 (t0) cc_final: 0.9118 (t0) REVERT: E 62 GLN cc_start: 0.8595 (tp-100) cc_final: 0.8173 (mm-40) REVERT: E 90 GLN cc_start: 0.9156 (pp30) cc_final: 0.8767 (pp30) REVERT: E 100 MET cc_start: 0.9383 (mmt) cc_final: 0.9151 (mmt) REVERT: E 101 TYR cc_start: 0.9191 (t80) cc_final: 0.8981 (t80) REVERT: E 109 LEU cc_start: 0.9683 (mp) cc_final: 0.9124 (tt) REVERT: E 147 LEU cc_start: 0.9652 (tt) cc_final: 0.9320 (tt) REVERT: E 188 MET cc_start: 0.9016 (tpp) cc_final: 0.8546 (tpp) REVERT: F 19 PHE cc_start: 0.8073 (m-10) cc_final: 0.7816 (m-10) REVERT: F 37 MET cc_start: 0.8476 (tmm) cc_final: 0.8098 (tmm) REVERT: F 49 LEU cc_start: 0.9258 (mt) cc_final: 0.9056 (mp) REVERT: F 98 PHE cc_start: 0.9298 (t80) cc_final: 0.8874 (t80) REVERT: F 126 ASN cc_start: 0.9029 (m-40) cc_final: 0.8685 (m-40) REVERT: F 129 MET cc_start: 0.9063 (ppp) cc_final: 0.8839 (ppp) REVERT: G 82 PHE cc_start: 0.7979 (m-80) cc_final: 0.6895 (m-80) REVERT: G 87 GLN cc_start: 0.9293 (mt0) cc_final: 0.8855 (mp10) REVERT: G 148 ARG cc_start: 0.9202 (ttt-90) cc_final: 0.8432 (ttt90) REVERT: G 152 ARG cc_start: 0.8352 (tpp80) cc_final: 0.8136 (tpp80) REVERT: G 163 TYR cc_start: 0.7589 (m-10) cc_final: 0.7212 (m-80) REVERT: H 22 LYS cc_start: 0.9365 (mttp) cc_final: 0.8966 (mttp) REVERT: H 28 ASN cc_start: 0.9041 (m-40) cc_final: 0.8809 (m110) REVERT: H 48 GLU cc_start: 0.9224 (mm-30) cc_final: 0.8994 (mm-30) REVERT: H 51 ARG cc_start: 0.9429 (mtt180) cc_final: 0.8927 (tpp-160) REVERT: I 135 MET cc_start: -0.0484 (mpt) cc_final: -0.1215 (mtt) REVERT: J 15 TRP cc_start: 0.9229 (m100) cc_final: 0.8763 (m100) REVERT: J 16 TYR cc_start: 0.8956 (m-10) cc_final: 0.8712 (m-10) REVERT: J 37 ARG cc_start: 0.9111 (mmm-85) cc_final: 0.8684 (mmm-85) REVERT: J 49 ASP cc_start: 0.8984 (t0) cc_final: 0.8706 (t0) REVERT: J 91 GLU cc_start: 0.9132 (mt-10) cc_final: 0.8895 (mp0) REVERT: J 92 MET cc_start: 0.9635 (mmm) cc_final: 0.9266 (mmm) REVERT: J 96 ARG cc_start: 0.9479 (mmm160) cc_final: 0.9205 (mmm-85) REVERT: J 98 GLU cc_start: 0.9468 (mp0) cc_final: 0.8722 (mp0) REVERT: J 102 GLU cc_start: 0.9408 (mt-10) cc_final: 0.8518 (mt-10) REVERT: J 118 MET cc_start: 0.9075 (OUTLIER) cc_final: 0.8760 (mpp) REVERT: J 136 GLN cc_start: 0.8510 (mp10) cc_final: 0.8221 (mp10) REVERT: K 5 GLN cc_start: 0.9041 (mt0) cc_final: 0.8828 (mt0) REVERT: K 17 ARG cc_start: 0.8975 (tpp80) cc_final: 0.8625 (mtt90) REVERT: K 21 CYS cc_start: 0.9399 (t) cc_final: 0.8812 (t) REVERT: K 23 LYS cc_start: 0.9156 (ttmm) cc_final: 0.8492 (tttm) REVERT: K 30 ARG cc_start: 0.8927 (ttm-80) cc_final: 0.8514 (ttm-80) REVERT: K 47 ILE cc_start: 0.9264 (mp) cc_final: 0.8214 (mp) REVERT: K 67 LYS cc_start: 0.9134 (tppt) cc_final: 0.8551 (tppt) REVERT: K 88 ASN cc_start: 0.9563 (t0) cc_final: 0.9183 (t0) REVERT: K 105 ARG cc_start: 0.8976 (mmm160) cc_final: 0.8039 (tpt90) REVERT: K 107 LEU cc_start: 0.9487 (tp) cc_final: 0.9164 (tp) REVERT: K 108 ARG cc_start: 0.9224 (ttt180) cc_final: 0.8902 (ttt180) REVERT: K 112 PHE cc_start: 0.9277 (m-80) cc_final: 0.8911 (m-80) REVERT: L 50 PHE cc_start: 0.8785 (t80) cc_final: 0.8409 (t80) REVERT: L 55 MET cc_start: 0.8975 (tpp) cc_final: 0.8700 (tpp) REVERT: L 67 THR cc_start: 0.8958 (m) cc_final: 0.8520 (p) REVERT: L 121 THR cc_start: 0.9512 (m) cc_final: 0.9218 (t) REVERT: L 135 ILE cc_start: 0.9390 (mt) cc_final: 0.9057 (tt) REVERT: L 136 GLU cc_start: 0.9458 (mt-10) cc_final: 0.9055 (mm-30) REVERT: M 45 GLN cc_start: 0.9469 (mt0) cc_final: 0.9260 (mp10) REVERT: M 47 GLU cc_start: 0.9363 (tm-30) cc_final: 0.8984 (tm-30) REVERT: M 51 ARG cc_start: 0.9128 (mmm160) cc_final: 0.8430 (mmm160) REVERT: M 88 ASN cc_start: 0.9343 (m-40) cc_final: 0.8389 (m110) REVERT: M 89 VAL cc_start: 0.9485 (OUTLIER) cc_final: 0.9055 (p) REVERT: M 90 GLU cc_start: 0.8570 (mm-30) cc_final: 0.8210 (mm-30) REVERT: M 106 ASP cc_start: 0.8677 (OUTLIER) cc_final: 0.8340 (m-30) REVERT: N 32 GLU cc_start: 0.9165 (mp0) cc_final: 0.8671 (mp0) REVERT: N 49 GLU cc_start: 0.8343 (mm-30) cc_final: 0.7143 (mm-30) REVERT: N 78 LYS cc_start: 0.9596 (tppp) cc_final: 0.9112 (tppp) REVERT: N 106 ASP cc_start: 0.8496 (p0) cc_final: 0.7889 (p0) REVERT: O 12 THR cc_start: 0.9551 (m) cc_final: 0.9282 (p) REVERT: O 16 ARG cc_start: 0.9507 (mmt-90) cc_final: 0.8881 (mmp80) REVERT: O 26 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8772 (mm) REVERT: O 52 SER cc_start: 0.8830 (p) cc_final: 0.8566 (t) REVERT: O 83 LEU cc_start: 0.9627 (mt) cc_final: 0.9364 (pp) REVERT: O 104 GLN cc_start: 0.9401 (tt0) cc_final: 0.8777 (tm-30) REVERT: P 40 GLN cc_start: 0.9410 (tt0) cc_final: 0.9183 (tp40) REVERT: P 73 PHE cc_start: 0.9269 (m-10) cc_final: 0.8950 (m-10) REVERT: P 95 LYS cc_start: 0.9348 (mmtp) cc_final: 0.9066 (mmtp) REVERT: P 97 TYR cc_start: 0.9521 (m-10) cc_final: 0.9271 (m-80) REVERT: Q 10 ARG cc_start: 0.9237 (mmm160) cc_final: 0.8997 (mmm160) REVERT: Q 21 LYS cc_start: 0.9410 (ttmt) cc_final: 0.9108 (ttpp) REVERT: Q 44 TYR cc_start: 0.9282 (m-80) cc_final: 0.8662 (m-80) REVERT: Q 50 ARG cc_start: 0.9521 (OUTLIER) cc_final: 0.9207 (mtt90) REVERT: Q 58 GLN cc_start: 0.9249 (pt0) cc_final: 0.8666 (tt0) REVERT: Q 76 SER cc_start: 0.9455 (p) cc_final: 0.8940 (t) REVERT: R 6 GLN cc_start: 0.9136 (pm20) cc_final: 0.8911 (pm20) REVERT: R 10 LYS cc_start: 0.9512 (OUTLIER) cc_final: 0.9162 (mptt) REVERT: R 23 GLU cc_start: 0.8882 (tp30) cc_final: 0.7813 (tp30) REVERT: R 24 LYS cc_start: 0.9406 (ttpp) cc_final: 0.9002 (pttp) REVERT: R 34 GLU cc_start: 0.8771 (mt-10) cc_final: 0.8561 (mm-30) REVERT: R 40 MET cc_start: 0.8574 (tpp) cc_final: 0.8233 (tpp) REVERT: R 48 LYS cc_start: 0.8795 (ttmm) cc_final: 0.8531 (ttpp) REVERT: R 53 PHE cc_start: 0.8462 (m-10) cc_final: 0.8123 (m-80) REVERT: R 59 ILE cc_start: 0.9326 (tp) cc_final: 0.9087 (tp) REVERT: R 74 ILE cc_start: 0.9514 (mp) cc_final: 0.8309 (mt) REVERT: R 83 TYR cc_start: 0.9161 (t80) cc_final: 0.8915 (t80) REVERT: R 87 GLN cc_start: 0.9044 (tt0) cc_final: 0.8314 (tm-30) REVERT: R 95 ASP cc_start: 0.8278 (m-30) cc_final: 0.7955 (m-30) REVERT: S 8 ARG cc_start: 0.9349 (mtp85) cc_final: 0.8667 (ptp-110) REVERT: S 31 GLN cc_start: 0.9605 (pt0) cc_final: 0.9340 (pp30) REVERT: S 77 ASP cc_start: 0.9135 (p0) cc_final: 0.8514 (p0) REVERT: S 78 GLU cc_start: 0.9134 (pm20) cc_final: 0.8275 (pm20) REVERT: T 1 MET cc_start: 0.5781 (ptm) cc_final: 0.2995 (mpp) REVERT: T 11 LEU cc_start: 0.9228 (mp) cc_final: 0.8754 (mm) REVERT: T 12 ARG cc_start: 0.9035 (mmm160) cc_final: 0.8513 (mmm-85) REVERT: T 33 LYS cc_start: 0.8892 (mtpp) cc_final: 0.8272 (mttt) REVERT: T 68 LYS cc_start: 0.9190 (mmtm) cc_final: 0.8775 (mmtt) REVERT: T 77 ARG cc_start: 0.8935 (mmm-85) cc_final: 0.8610 (mmm-85) REVERT: T 80 TRP cc_start: 0.8882 (p-90) cc_final: 0.8566 (p-90) REVERT: V 45 ASP cc_start: 0.9163 (m-30) cc_final: 0.8804 (t0) REVERT: V 49 ASN cc_start: 0.9434 (m110) cc_final: 0.8778 (p0) REVERT: V 50 MET cc_start: 0.9187 (mtp) cc_final: 0.8518 (mtp) REVERT: V 61 LEU cc_start: 0.9200 (mm) cc_final: 0.8949 (mm) REVERT: W 22 PHE cc_start: 0.9085 (m-80) cc_final: 0.8875 (m-80) REVERT: W 35 ARG cc_start: 0.9303 (mmm-85) cc_final: 0.9001 (mmm-85) REVERT: W 60 ASP cc_start: 0.9059 (m-30) cc_final: 0.8824 (m-30) REVERT: W 62 LYS cc_start: 0.9341 (OUTLIER) cc_final: 0.8682 (mtmm) REVERT: W 66 GLU cc_start: 0.8159 (tp30) cc_final: 0.7722 (tp30) REVERT: W 79 GLU cc_start: 0.8607 (mp0) cc_final: 0.8184 (tm-30) REVERT: X 5 GLN cc_start: 0.9371 (mm110) cc_final: 0.8749 (mt0) REVERT: X 15 ASN cc_start: 0.9014 (m-40) cc_final: 0.8151 (t0) REVERT: X 22 ASN cc_start: 0.8014 (m110) cc_final: 0.7660 (m110) REVERT: X 25 LYS cc_start: 0.8981 (mttp) cc_final: 0.8586 (mtpp) REVERT: X 53 LYS cc_start: 0.9359 (ttpt) cc_final: 0.8867 (tttp) REVERT: X 55 MET cc_start: 0.9515 (mmm) cc_final: 0.8919 (mmm) REVERT: X 69 GLU cc_start: 0.9294 (mm-30) cc_final: 0.9070 (mm-30) REVERT: X 75 GLU cc_start: 0.8803 (mm-30) cc_final: 0.7765 (mp0) REVERT: Y 29 ARG cc_start: 0.9199 (ttp80) cc_final: 0.8828 (ttp80) REVERT: Y 30 MET cc_start: 0.9470 (tmm) cc_final: 0.9073 (ptm) REVERT: Y 38 GLN cc_start: 0.9341 (tp40) cc_final: 0.9063 (tm-30) REVERT: Y 39 GLN cc_start: 0.8927 (mt0) cc_final: 0.8626 (mt0) REVERT: Y 45 GLN cc_start: 0.9278 (pt0) cc_final: 0.8923 (pt0) REVERT: Z 10 ARG cc_start: 0.9542 (tpp80) cc_final: 0.9244 (tpp80) REVERT: Z 38 GLU cc_start: 0.8664 (pp20) cc_final: 0.8160 (pp20) REVERT: Z 39 ASP cc_start: 0.9324 (t0) cc_final: 0.9095 (t0) REVERT: Z 44 ARG cc_start: 0.9503 (mmm160) cc_final: 0.9097 (mmm160) REVERT: Z 53 MET cc_start: 0.9249 (ptt) cc_final: 0.8768 (ptm) REVERT: Z 54 VAL cc_start: 0.9796 (m) cc_final: 0.9500 (p) REVERT: 0 9 ARG cc_start: 0.9140 (mtm180) cc_final: 0.8860 (mtm180) REVERT: 0 10 SER cc_start: 0.9597 (p) cc_final: 0.8633 (m) REVERT: 0 14 MET cc_start: 0.9465 (OUTLIER) cc_final: 0.9137 (mpp) REVERT: 0 19 ASP cc_start: 0.9281 (m-30) cc_final: 0.8967 (m-30) REVERT: 1 6 GLU cc_start: 0.9165 (pt0) cc_final: 0.8720 (pm20) REVERT: 1 19 PHE cc_start: 0.9220 (p90) cc_final: 0.8895 (p90) REVERT: 1 24 LYS cc_start: 0.9004 (ttpt) cc_final: 0.8720 (ptmm) REVERT: 1 25 ASN cc_start: 0.9554 (t0) cc_final: 0.9283 (t0) REVERT: 1 35 LEU cc_start: 0.8845 (mm) cc_final: 0.7986 (tp) REVERT: 1 36 LYS cc_start: 0.9464 (tttt) cc_final: 0.9180 (ttpt) REVERT: 1 39 ASP cc_start: 0.9321 (t0) cc_final: 0.8952 (t0) REVERT: 1 45 HIS cc_start: 0.9335 (OUTLIER) cc_final: 0.9036 (m170) REVERT: 2 1 MET cc_start: 0.7212 (ptm) cc_final: 0.6721 (mtm) REVERT: 2 8 SER cc_start: 0.9491 (t) cc_final: 0.9117 (m) REVERT: 2 13 ASN cc_start: 0.9473 (m-40) cc_final: 0.8406 (t0) REVERT: 2 15 SER cc_start: 0.9506 (t) cc_final: 0.9261 (p) REVERT: 2 25 LYS cc_start: 0.9415 (tppt) cc_final: 0.8845 (tptp) REVERT: 2 26 ASN cc_start: 0.9385 (m-40) cc_final: 0.8927 (m-40) REVERT: 2 29 GLN cc_start: 0.9402 (mm110) cc_final: 0.9034 (mp10) REVERT: 2 33 ARG cc_start: 0.9326 (mtm-85) cc_final: 0.9014 (mtm-85) REVERT: 3 5 THR cc_start: 0.9084 (m) cc_final: 0.8752 (p) REVERT: 3 22 LYS cc_start: 0.9310 (pttt) cc_final: 0.9003 (ptmt) REVERT: 3 29 ARG cc_start: 0.8306 (mmt180) cc_final: 0.7449 (mmp80) REVERT: 4 1 MET cc_start: 0.8878 (ptm) cc_final: 0.7503 (ttp) REVERT: 4 4 ARG cc_start: 0.9095 (ptp-110) cc_final: 0.8868 (ptp-110) REVERT: 4 19 ARG cc_start: 0.9278 (mtt90) cc_final: 0.8995 (mtt180) REVERT: 4 22 VAL cc_start: 0.9178 (t) cc_final: 0.8930 (m) REVERT: 4 34 LYS cc_start: 0.9208 (ttpt) cc_final: 0.8398 (ttpt) REVERT: 4 35 GLN cc_start: 0.9262 (OUTLIER) cc_final: 0.9050 (mp10) REVERT: 5 38 MET cc_start: 0.2811 (tpp) cc_final: 0.2179 (tpp) REVERT: b 17 HIS cc_start: 0.2533 (m170) cc_final: 0.2145 (m170) REVERT: b 22 TRP cc_start: 0.8458 (p-90) cc_final: 0.8042 (p-90) REVERT: b 26 MET cc_start: 0.8951 (ptp) cc_final: 0.8748 (ptm) REVERT: b 48 MET cc_start: 0.9236 (mmm) cc_final: 0.8928 (mmm) REVERT: b 95 TRP cc_start: 0.8473 (t60) cc_final: 0.7761 (t60) REVERT: b 99 MET cc_start: 0.9223 (ptp) cc_final: 0.8627 (ptp) REVERT: b 104 LYS cc_start: 0.9299 (mmmt) cc_final: 0.8858 (pttt) REVERT: b 108 GLN cc_start: 0.9200 (OUTLIER) cc_final: 0.8820 (pm20) REVERT: b 139 GLU cc_start: 0.9056 (tm-30) cc_final: 0.8837 (pp20) REVERT: b 142 LYS cc_start: 0.9511 (tttm) cc_final: 0.9271 (tttp) REVERT: b 145 ASN cc_start: 0.9247 (OUTLIER) cc_final: 0.9010 (p0) REVERT: b 146 SER cc_start: 0.9687 (t) cc_final: 0.9384 (p) REVERT: b 158 ASP cc_start: 0.9219 (m-30) cc_final: 0.8966 (m-30) REVERT: b 173 LYS cc_start: 0.9510 (tttt) cc_final: 0.9295 (tptt) REVERT: b 182 VAL cc_start: 0.9206 (m) cc_final: 0.8859 (m) REVERT: b 202 ASN cc_start: 0.8724 (OUTLIER) cc_final: 0.8486 (t0) REVERT: b 212 TYR cc_start: 0.8450 (m-80) cc_final: 0.7912 (m-80) REVERT: c 66 THR cc_start: 0.9233 (m) cc_final: 0.8554 (p) REVERT: c 68 HIS cc_start: 0.8925 (m90) cc_final: 0.8236 (m90) REVERT: c 110 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.8868 (mm) REVERT: c 123 LEU cc_start: 0.9387 (mt) cc_final: 0.9187 (mt) REVERT: c 200 TRP cc_start: 0.9333 (m-90) cc_final: 0.8766 (m-90) REVERT: d 59 LYS cc_start: 0.9568 (ttpt) cc_final: 0.9326 (ttpp) REVERT: d 72 ARG cc_start: 0.9250 (ttp80) cc_final: 0.8897 (ttp80) REVERT: d 75 TYR cc_start: 0.9402 (t80) cc_final: 0.9167 (t80) REVERT: d 77 GLU cc_start: 0.9302 (tp30) cc_final: 0.9048 (tp30) REVERT: d 81 LEU cc_start: 0.9403 (OUTLIER) cc_final: 0.9041 (mt) REVERT: d 88 ASN cc_start: 0.9361 (m-40) cc_final: 0.9034 (m110) REVERT: d 104 MET cc_start: 0.8919 (mmt) cc_final: 0.8380 (mmt) REVERT: d 134 TYR cc_start: 0.9394 (t80) cc_final: 0.8611 (t80) REVERT: d 194 ILE cc_start: 0.9421 (pt) cc_final: 0.9010 (mm) REVERT: e 9 GLU cc_start: 0.7817 (OUTLIER) cc_final: 0.7521 (tt0) REVERT: e 42 ASN cc_start: 0.9188 (t0) cc_final: 0.8604 (m110) REVERT: e 47 PHE cc_start: 0.8485 (p90) cc_final: 0.8264 (p90) REVERT: e 54 GLU cc_start: 0.8877 (tp30) cc_final: 0.8458 (tp30) REVERT: e 85 LYS cc_start: 0.9367 (mptt) cc_final: 0.8877 (mmmm) REVERT: e 95 MET cc_start: 0.8998 (OUTLIER) cc_final: 0.8650 (ppp) REVERT: e 102 THR cc_start: 0.9396 (m) cc_final: 0.9098 (p) REVERT: e 123 LEU cc_start: 0.9397 (mt) cc_final: 0.8915 (tt) REVERT: e 134 ASN cc_start: 0.8961 (OUTLIER) cc_final: 0.8499 (t0) REVERT: e 144 GLU cc_start: 0.9268 (tm-30) cc_final: 0.9005 (tm-30) REVERT: f 1 MET cc_start: 0.8963 (OUTLIER) cc_final: 0.8662 (ttm) REVERT: f 9 MET cc_start: 0.8132 (tmm) cc_final: 0.7743 (tpp) REVERT: f 13 ASP cc_start: 0.9264 (OUTLIER) cc_final: 0.9038 (p0) REVERT: f 17 GLN cc_start: 0.9451 (OUTLIER) cc_final: 0.9199 (pp30) REVERT: f 21 MET cc_start: 0.9471 (mmm) cc_final: 0.9076 (mmm) REVERT: f 25 TYR cc_start: 0.9032 (m-10) cc_final: 0.8670 (m-80) REVERT: f 45 ARG cc_start: 0.8423 (ptp90) cc_final: 0.8113 (ptp90) REVERT: f 59 TYR cc_start: 0.8773 (m-80) cc_final: 0.8523 (m-80) REVERT: f 68 GLN cc_start: 0.8119 (mp10) cc_final: 0.7913 (mp10) REVERT: f 75 GLU cc_start: 0.9364 (tm-30) cc_final: 0.8880 (tm-30) REVERT: f 78 PHE cc_start: 0.9675 (m-80) cc_final: 0.9354 (m-80) REVERT: f 87 SER cc_start: 0.8817 (p) cc_final: 0.8321 (m) REVERT: f 88 MET cc_start: 0.7155 (tmm) cc_final: 0.6594 (tmm) REVERT: f 90 MET cc_start: 0.7839 (mtm) cc_final: 0.7378 (mtm) REVERT: g 6 ILE cc_start: 0.8472 (pp) cc_final: 0.7973 (mt) REVERT: g 24 LYS cc_start: 0.9430 (tptp) cc_final: 0.8956 (tptt) REVERT: g 27 ASN cc_start: 0.9487 (m-40) cc_final: 0.9035 (t0) REVERT: g 32 ASP cc_start: 0.8997 (m-30) cc_final: 0.8760 (t70) REVERT: g 34 LYS cc_start: 0.8992 (mttt) cc_final: 0.8751 (mtpt) REVERT: g 35 LYS cc_start: 0.9671 (mtpt) cc_final: 0.9382 (mmmm) REVERT: g 115 MET cc_start: 0.8949 (ttt) cc_final: 0.8370 (mtp) REVERT: g 147 ASN cc_start: 0.7742 (t0) cc_final: 0.7432 (t0) REVERT: h 2 MET cc_start: 0.9332 (tpp) cc_final: 0.9058 (tpt) REVERT: h 4 ASP cc_start: 0.8406 (t0) cc_final: 0.7680 (t0) REVERT: h 8 ASP cc_start: 0.9165 (m-30) cc_final: 0.8635 (m-30) REVERT: h 40 LYS cc_start: 0.9521 (tmtm) cc_final: 0.9242 (tptm) REVERT: h 44 PHE cc_start: 0.9454 (m-80) cc_final: 0.8488 (m-10) REVERT: h 58 LEU cc_start: 0.9568 (pp) cc_final: 0.9349 (pt) REVERT: h 66 GLN cc_start: 0.9117 (mp10) cc_final: 0.8670 (mp10) REVERT: h 76 ARG cc_start: 0.8634 (tpt170) cc_final: 0.8078 (tpt-90) REVERT: h 85 TYR cc_start: 0.9126 (m-80) cc_final: 0.8640 (m-10) REVERT: h 110 MET cc_start: 0.9237 (OUTLIER) cc_final: 0.8904 (ppp) REVERT: h 112 ASP cc_start: 0.9257 (p0) cc_final: 0.9041 (p0) REVERT: i 63 TYR cc_start: 0.8530 (t80) cc_final: 0.8039 (t80) REVERT: i 79 ARG cc_start: 0.9503 (ttp80) cc_final: 0.8976 (ttp80) REVERT: i 102 PHE cc_start: 0.8421 (m-80) cc_final: 0.7575 (m-10) REVERT: i 119 LYS cc_start: 0.8708 (ttpp) cc_final: 0.8500 (ttpp) REVERT: j 31 ARG cc_start: 0.8153 (mmm160) cc_final: 0.7783 (mmm160) REVERT: j 42 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8619 (tp) REVERT: j 45 ARG cc_start: 0.8997 (mmm160) cc_final: 0.8580 (mmm160) REVERT: j 46 LYS cc_start: 0.9194 (mtmm) cc_final: 0.8717 (mtmm) REVERT: j 59 LYS cc_start: 0.8658 (ttmm) cc_final: 0.8448 (ttpt) REVERT: j 77 VAL cc_start: 0.9145 (t) cc_final: 0.8868 (t) REVERT: j 88 MET cc_start: 0.7102 (mmm) cc_final: 0.6343 (tmm) REVERT: j 97 ASP cc_start: 0.9345 (t0) cc_final: 0.9048 (t70) REVERT: k 17 ASP cc_start: 0.9166 (p0) cc_final: 0.8838 (p0) REVERT: k 30 ILE cc_start: 0.9200 (OUTLIER) cc_final: 0.8800 (pt) REVERT: k 60 PHE cc_start: 0.8651 (t80) cc_final: 0.8375 (t80) REVERT: k 79 LYS cc_start: 0.9084 (ttpp) cc_final: 0.8825 (tmtt) REVERT: k 93 GLU cc_start: 0.8582 (tm-30) cc_final: 0.8160 (tm-30) REVERT: k 94 SER cc_start: 0.9043 (t) cc_final: 0.8836 (p) REVERT: k 104 PHE cc_start: 0.9109 (m-80) cc_final: 0.8882 (m-80) REVERT: l 55 ARG cc_start: 0.8910 (tmt170) cc_final: 0.8610 (tmt-80) REVERT: l 87 LYS cc_start: 0.8568 (tptm) cc_final: 0.8150 (tptt) REVERT: l 103 CYS cc_start: 0.8632 (t) cc_final: 0.8339 (t) REVERT: l 110 LYS cc_start: 0.9557 (OUTLIER) cc_final: 0.8953 (mmtm) REVERT: l 122 LYS cc_start: 0.8419 (tptm) cc_final: 0.8075 (tptm) REVERT: m 10 ASP cc_start: 0.9043 (t0) cc_final: 0.8816 (t0) REVERT: m 68 LEU cc_start: 0.9454 (mt) cc_final: 0.8856 (mp) REVERT: m 80 MET cc_start: 0.9141 (mtt) cc_final: 0.8494 (mmm) REVERT: n 92 GLU cc_start: 0.9356 (mm-30) cc_final: 0.8954 (mm-30) REVERT: o 17 ASP cc_start: 0.9141 (p0) cc_final: 0.8751 (p0) REVERT: o 53 ARG cc_start: 0.9164 (OUTLIER) cc_final: 0.8667 (ttm-80) REVERT: o 82 GLU cc_start: 0.9519 (mm-30) cc_final: 0.9203 (pp20) REVERT: p 12 LYS cc_start: 0.9271 (ttpt) cc_final: 0.8879 (tttt) REVERT: p 16 PHE cc_start: 0.8618 (t80) cc_final: 0.8408 (t80) REVERT: p 17 TYR cc_start: 0.7643 (m-80) cc_final: 0.7198 (m-80) REVERT: p 32 PHE cc_start: 0.9258 (p90) cc_final: 0.8478 (p90) REVERT: p 34 GLU cc_start: 0.8691 (pp20) cc_final: 0.8238 (pp20) REVERT: p 35 ARG cc_start: 0.9055 (tmm-80) cc_final: 0.8415 (ttt-90) REVERT: q 10 ARG cc_start: 0.8633 (tpp80) cc_final: 0.8328 (tpp80) REVERT: q 29 LYS cc_start: 0.9741 (ttmm) cc_final: 0.9533 (ttmm) REVERT: q 42 LYS cc_start: 0.8794 (mtmm) cc_final: 0.8427 (mtmm) REVERT: q 48 GLU cc_start: 0.9298 (tt0) cc_final: 0.8885 (tt0) REVERT: q 71 SER cc_start: 0.9257 (m) cc_final: 0.8945 (t) REVERT: r 60 ARG cc_start: 0.9032 (mtp180) cc_final: 0.8083 (mmm-85) REVERT: r 63 TYR cc_start: 0.9394 (t80) cc_final: 0.9104 (t80) REVERT: s 9 PHE cc_start: 0.8686 (t80) cc_final: 0.8069 (t80) REVERT: s 27 LYS cc_start: 0.8378 (OUTLIER) cc_final: 0.7810 (mppt) REVERT: s 35 ARG cc_start: 0.7012 (mtp85) cc_final: 0.6794 (mtp85) REVERT: s 40 PHE cc_start: 0.7493 (OUTLIER) cc_final: 0.6722 (m-80) REVERT: s 43 MET cc_start: 0.8462 (mmm) cc_final: 0.8224 (mmm) REVERT: s 65 MET cc_start: 0.9281 (mtm) cc_final: 0.9021 (ptm) REVERT: t 9 ARG cc_start: 0.8822 (mmt90) cc_final: 0.8308 (mpt-90) REVERT: t 14 GLU cc_start: 0.9489 (mm-30) cc_final: 0.9169 (mm-30) REVERT: t 20 ASN cc_start: 0.8920 (t0) cc_final: 0.8710 (t0) REVERT: t 26 MET cc_start: 0.8881 (ppp) cc_final: 0.8619 (ppp) REVERT: t 27 MET cc_start: 0.8630 (mmm) cc_final: 0.7823 (mmm) REVERT: t 58 ASP cc_start: 0.8168 (m-30) cc_final: 0.7661 (m-30) REVERT: u 27 VAL cc_start: 0.9207 (m) cc_final: 0.8780 (p) REVERT: u 33 ARG cc_start: 0.8366 (tmt170) cc_final: 0.8124 (ttt-90) REVERT: u 44 ARG cc_start: 0.9054 (tpp-160) cc_final: 0.8487 (tpp-160) REVERT: u 46 ARG cc_start: 0.8919 (tpp80) cc_final: 0.8535 (tpp80) REVERT: v 123 GLU cc_start: 0.9044 (tp30) cc_final: 0.8735 (tp30) REVERT: v 133 ARG cc_start: 0.9478 (ttp80) cc_final: 0.8833 (ttp-110) REVERT: v 134 MET cc_start: 0.9235 (tpp) cc_final: 0.8591 (tpp) REVERT: v 147 GLU cc_start: 0.6562 (mp0) cc_final: 0.5693 (mp0) REVERT: v 153 GLU cc_start: 0.9082 (mp0) cc_final: 0.8826 (mp0) REVERT: v 159 TYR cc_start: 0.9216 (m-80) cc_final: 0.8957 (m-80) REVERT: v 166 ILE cc_start: 0.8443 (mm) cc_final: 0.8125 (tp) REVERT: v 203 VAL cc_start: 0.8950 (t) cc_final: 0.8541 (p) REVERT: v 225 ASP cc_start: 0.7333 (m-30) cc_final: 0.6335 (p0) REVERT: v 238 ASN cc_start: 0.8417 (p0) cc_final: 0.7858 (p0) REVERT: v 256 GLU cc_start: 0.8122 (mt-10) cc_final: 0.7892 (tt0) REVERT: v 260 GLU cc_start: 0.8600 (pm20) cc_final: 0.8131 (pm20) REVERT: v 261 ARG cc_start: 0.9157 (tpp80) cc_final: 0.8668 (tpp80) REVERT: v 283 MET cc_start: 0.9395 (mtm) cc_final: 0.9026 (mtm) REVERT: v 287 GLN cc_start: 0.9333 (mt0) cc_final: 0.8913 (mm-40) REVERT: v 290 GLU cc_start: 0.9214 (mt-10) cc_final: 0.8654 (mp0) REVERT: v 310 TYR cc_start: 0.8485 (m-80) cc_final: 0.8275 (m-80) REVERT: v 312 PHE cc_start: 0.9415 (m-10) cc_final: 0.9180 (m-10) REVERT: v 319 ASP cc_start: 0.9132 (m-30) cc_final: 0.8870 (m-30) REVERT: w 127 MET cc_start: 0.9123 (ttt) cc_final: 0.8677 (tpt) REVERT: w 171 TRP cc_start: 0.6601 (t-100) cc_final: 0.5830 (t-100) REVERT: w 243 LYS cc_start: 0.8674 (mmtt) cc_final: 0.8103 (mmtt) REVERT: w 294 ASP cc_start: 0.9107 (m-30) cc_final: 0.8724 (p0) REVERT: w 318 MET cc_start: 0.8497 (mmp) cc_final: 0.8043 (mmm) REVERT: w 329 MET cc_start: 0.8434 (ptm) cc_final: 0.8204 (ptp) REVERT: w 342 ILE cc_start: 0.8455 (OUTLIER) cc_final: 0.7867 (mp) REVERT: w 346 LEU cc_start: 0.8452 (OUTLIER) cc_final: 0.8123 (tp) REVERT: w 360 TYR cc_start: 0.9082 (m-80) cc_final: 0.8816 (m-80) REVERT: w 370 HIS cc_start: 0.8695 (m-70) cc_final: 0.8418 (m-70) REVERT: w 405 ASP cc_start: 0.6976 (m-30) cc_final: 0.6465 (t0) REVERT: z 12 ARG cc_start: 0.8814 (ttp80) cc_final: 0.7781 (ttp-170) outliers start: 497 outliers final: 331 residues processed: 2366 average time/residue: 1.3579 time to fit residues: 5529.1133 Evaluate side-chains 2340 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 364 poor density : 1976 time to evaluate : 6.731 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 8 THR Chi-restraints excluded: chain C residue 18 VAL Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 67 LYS Chi-restraints excluded: chain C residue 71 ASP Chi-restraints excluded: chain C residue 80 LEU Chi-restraints excluded: chain C residue 90 ILE Chi-restraints excluded: chain C residue 104 LEU Chi-restraints excluded: chain C residue 133 ASN Chi-restraints excluded: chain C residue 186 ASP Chi-restraints excluded: chain C residue 191 LEU Chi-restraints excluded: chain C residue 196 ASN Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 249 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 13 ARG Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 86 GLU Chi-restraints excluded: chain D residue 108 ASP Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 161 MET Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 185 ASN Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 10 SER Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 51 GLU Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain F residue 3 LEU Chi-restraints excluded: chain F residue 15 LEU Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 120 SER Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 127 GLN Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain G residue 131 VAL Chi-restraints excluded: chain G residue 136 ASP Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain H residue 12 LEU Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 47 PHE Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 118 MET Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 132 HIS Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 42 THR Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 75 SER Chi-restraints excluded: chain K residue 87 LEU Chi-restraints excluded: chain K residue 89 ASN Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 38 GLN Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 128 THR Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 42 THR Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 89 VAL Chi-restraints excluded: chain M residue 105 MET Chi-restraints excluded: chain M residue 106 ASP Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 119 LEU Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 36 THR Chi-restraints excluded: chain N residue 38 LEU Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 72 ASP Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 95 THR 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 P residue 12 MET Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 91 VAL Chi-restraints excluded: chain P residue 101 GLU Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 50 ARG Chi-restraints excluded: chain Q residue 74 SER Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain Q residue 106 THR Chi-restraints excluded: chain Q residue 116 LEU Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain S residue 16 LYS Chi-restraints excluded: chain S residue 24 ILE Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 39 THR Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 50 VAL Chi-restraints excluded: chain S residue 55 ILE Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 76 VAL Chi-restraints excluded: chain S residue 96 ILE Chi-restraints excluded: chain S residue 104 THR Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 107 VAL 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 42 LYS Chi-restraints excluded: chain U residue 53 GLN Chi-restraints excluded: chain U residue 65 GLN Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 82 VAL Chi-restraints excluded: chain V residue 68 LYS Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain W residue 26 SER Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 67 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain 0 residue 14 MET Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 1 residue 41 VAL Chi-restraints excluded: chain 1 residue 42 VAL Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 3 residue 57 VAL Chi-restraints excluded: chain 4 residue 13 ASN Chi-restraints excluded: chain 4 residue 35 GLN Chi-restraints excluded: chain 5 residue 4 ASN Chi-restraints excluded: chain 5 residue 5 LEU Chi-restraints excluded: chain 5 residue 85 SER Chi-restraints excluded: chain 5 residue 123 ILE Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 21 TYR Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 109 SER Chi-restraints excluded: chain b residue 145 ASN Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 153 MET Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 186 VAL Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain c residue 7 ASN Chi-restraints excluded: chain c residue 24 ASN Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 82 ASP Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 151 GLU Chi-restraints excluded: chain c residue 160 GLU Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 190 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 22 SER Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 98 ASP Chi-restraints excluded: chain d residue 116 LEU Chi-restraints excluded: chain d residue 172 VAL Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 HIS Chi-restraints excluded: chain e residue 9 GLU Chi-restraints excluded: chain e residue 10 LEU Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 134 ASN Chi-restraints excluded: chain e residue 145 ASN Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain f residue 1 MET Chi-restraints excluded: chain f residue 13 ASP Chi-restraints excluded: chain f residue 17 GLN Chi-restraints excluded: chain f residue 18 VAL Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 85 ILE Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 98 GLU Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 123 LEU Chi-restraints excluded: chain h residue 17 GLN Chi-restraints excluded: chain h residue 60 LEU Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 91 LEU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 104 SER Chi-restraints excluded: chain h residue 110 MET Chi-restraints excluded: chain i residue 26 LYS Chi-restraints excluded: chain i residue 30 ASN Chi-restraints excluded: chain i residue 34 LEU Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 56 MET Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 42 LEU Chi-restraints excluded: chain j residue 51 VAL Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 76 ILE Chi-restraints excluded: chain j residue 98 VAL Chi-restraints excluded: chain j residue 102 LEU Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 58 THR Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 124 LYS Chi-restraints excluded: chain l residue 14 LYS Chi-restraints excluded: chain l residue 20 VAL Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 58 ASN Chi-restraints excluded: chain l residue 81 ILE Chi-restraints excluded: chain l residue 86 VAL Chi-restraints excluded: chain l residue 97 VAL Chi-restraints excluded: chain l residue 110 LYS Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain m residue 72 ILE Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 22 LYS Chi-restraints excluded: chain n residue 26 LEU Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 82 ILE Chi-restraints excluded: chain o residue 9 LYS Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 53 ARG Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 58 MET Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 66 LEU Chi-restraints excluded: chain p residue 19 VAL Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 52 LEU Chi-restraints excluded: chain p residue 66 THR Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 71 VAL Chi-restraints excluded: chain p residue 74 LEU Chi-restraints excluded: chain p residue 77 GLU Chi-restraints excluded: chain q residue 6 THR Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 52 CYS Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 69 THR Chi-restraints excluded: chain r residue 21 ASP Chi-restraints excluded: chain r residue 59 LYS Chi-restraints excluded: chain s residue 27 LYS Chi-restraints excluded: chain s residue 32 THR Chi-restraints excluded: chain s residue 40 PHE Chi-restraints excluded: chain s residue 50 VAL Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 77 ARG Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 82 ILE Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain u residue 42 THR Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain u residue 52 VAL Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 119 THR Chi-restraints excluded: chain v residue 131 LEU Chi-restraints excluded: chain v residue 140 GLU Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 167 CYS Chi-restraints excluded: chain v residue 222 LEU Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 245 ARG Chi-restraints excluded: chain v residue 247 THR Chi-restraints excluded: chain v residue 257 CYS Chi-restraints excluded: chain v residue 259 ASP Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 267 LYS Chi-restraints excluded: chain v residue 271 LEU Chi-restraints excluded: chain v residue 278 ILE Chi-restraints excluded: chain v residue 294 ARG Chi-restraints excluded: chain v residue 317 VAL Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 324 LEU Chi-restraints excluded: chain v residue 344 ILE Chi-restraints excluded: chain v residue 348 HIS Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 23 ASP Chi-restraints excluded: chain w residue 114 ASP Chi-restraints excluded: chain w residue 142 ASN Chi-restraints excluded: chain w residue 144 LEU Chi-restraints excluded: chain w residue 187 LYS Chi-restraints excluded: chain w residue 193 TYR Chi-restraints excluded: chain w residue 222 ASP Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 240 GLU Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 270 ASP Chi-restraints excluded: chain w residue 274 GLU Chi-restraints excluded: chain w residue 313 ASP Chi-restraints excluded: chain w residue 342 ILE Chi-restraints excluded: chain w residue 346 LEU Chi-restraints excluded: chain w residue 407 LEU Chi-restraints excluded: chain w residue 416 LEU Chi-restraints excluded: chain w residue 437 ILE Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 449 VAL Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1102 random chunks: chunk 887 optimal weight: 6.9990 chunk 604 optimal weight: 8.9990 chunk 15 optimal weight: 20.0000 chunk 793 optimal weight: 20.0000 chunk 439 optimal weight: 8.9990 chunk 908 optimal weight: 8.9990 chunk 736 optimal weight: 20.0000 chunk 1 optimal weight: 20.0000 chunk 543 optimal weight: 6.9990 chunk 956 optimal weight: 8.9990 chunk 268 optimal weight: 10.0000 overall best weight: 8.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 59 GLN ** C 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 167 ASN D 173 GLN F 51 ASN ** F 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 142 GLN ** H 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 82 ASN ** K 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 9 HIS S 15 GLN ** V 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 75 GLN ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 42 HIS ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 93 HIS b 108 GLN ** b 167 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 55 HIS ** g 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 85 GLN h 75 GLN ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 14 GLN ** k 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 71 HIS ** l 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 59 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 73 HIS ** s 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 2 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 185 GLN v 197 HIS ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 320 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8687 moved from start: 0.6201 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.076 164156 Z= 0.292 Angle : 0.680 13.937 244652 Z= 0.349 Chirality : 0.037 0.286 31137 Planarity : 0.005 0.093 13786 Dihedral : 23.962 179.079 79813 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 26.74 Ramachandran Plot: Outliers : 0.29 % Allowed : 9.10 % Favored : 90.60 % Rotamer: Outliers : 7.73 % Allowed : 29.39 % Favored : 62.87 % 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: -2.06 (0.10), residues: 6535 helix: -0.15 (0.11), residues: 2036 sheet: -1.52 (0.15), residues: 1080 loop : -2.11 (0.10), residues: 3419 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP P 30 HIS 0.010 0.001 HIS J 80 PHE 0.038 0.002 PHE u 36 TYR 0.031 0.002 TYR r 22 ARG 0.019 0.001 ARG w 314 *********************** 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 2485 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 418 poor density : 2067 time to evaluate : 6.769 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: C 20 ASN cc_start: 0.9252 (t0) cc_final: 0.8562 (t0) REVERT: C 22 GLU cc_start: 0.9184 (mm-30) cc_final: 0.8844 (tm-30) REVERT: C 23 LEU cc_start: 0.9360 (mt) cc_final: 0.8834 (mt) REVERT: C 38 LYS cc_start: 0.9246 (mmtp) cc_final: 0.8990 (mmtt) REVERT: C 52 HIS cc_start: 0.7863 (m170) cc_final: 0.7462 (m90) REVERT: C 78 GLU cc_start: 0.8101 (tm-30) cc_final: 0.7819 (tm-30) REVERT: C 96 LYS cc_start: 0.9637 (tptt) cc_final: 0.9364 (tppt) REVERT: C 97 ASP cc_start: 0.8396 (p0) cc_final: 0.7060 (p0) REVERT: C 99 GLU cc_start: 0.7959 (pt0) cc_final: 0.7331 (pt0) REVERT: C 102 TYR cc_start: 0.8955 (OUTLIER) cc_final: 0.8518 (m-10) REVERT: C 113 ASP cc_start: 0.8656 (m-30) cc_final: 0.8346 (m-30) REVERT: C 129 LEU cc_start: 0.8955 (OUTLIER) cc_final: 0.8392 (mp) REVERT: C 131 MET cc_start: 0.9094 (mmm) cc_final: 0.8892 (mmp) REVERT: C 144 GLU cc_start: 0.8368 (mt-10) cc_final: 0.7778 (tt0) REVERT: C 162 GLN cc_start: 0.9185 (tt0) cc_final: 0.8862 (tt0) REVERT: C 172 THR cc_start: 0.9689 (m) cc_final: 0.9441 (p) REVERT: C 174 ARG cc_start: 0.9348 (ttp80) cc_final: 0.8925 (ptm160) REVERT: C 176 ARG cc_start: 0.8797 (tpp80) cc_final: 0.7757 (tpp80) REVERT: C 180 MET cc_start: 0.8833 (mtt) cc_final: 0.8594 (mtm) REVERT: C 199 HIS cc_start: 0.9346 (t-90) cc_final: 0.9050 (t-90) REVERT: C 224 MET cc_start: 0.9210 (mtt) cc_final: 0.8824 (mpp) REVERT: C 238 ASN cc_start: 0.7216 (t0) cc_final: 0.6939 (t0) REVERT: C 242 HIS cc_start: 0.8761 (m90) cc_final: 0.8436 (m90) REVERT: D 98 VAL cc_start: 0.9262 (p) cc_final: 0.8999 (m) REVERT: D 130 GLN cc_start: 0.8627 (mt0) cc_final: 0.8312 (mt0) REVERT: D 165 MET cc_start: 0.7744 (mtm) cc_final: 0.7513 (mtp) REVERT: D 169 ARG cc_start: 0.8964 (ttt180) cc_final: 0.8681 (ttp80) REVERT: E 1 MET cc_start: 0.8330 (mmm) cc_final: 0.7814 (mtm) REVERT: E 19 PHE cc_start: 0.9282 (OUTLIER) cc_final: 0.8993 (t80) REVERT: E 22 ASP cc_start: 0.9515 (t0) cc_final: 0.9132 (t0) REVERT: E 90 GLN cc_start: 0.9193 (pp30) cc_final: 0.8555 (pp30) REVERT: E 100 MET cc_start: 0.9410 (mmt) cc_final: 0.9170 (mmt) REVERT: E 109 LEU cc_start: 0.9675 (mp) cc_final: 0.9071 (tt) REVERT: E 181 ILE cc_start: 0.8995 (tp) cc_final: 0.8677 (tp) REVERT: F 19 PHE cc_start: 0.8098 (m-10) cc_final: 0.7801 (m-10) REVERT: F 37 MET cc_start: 0.8640 (tmm) cc_final: 0.8261 (tmm) REVERT: F 49 LEU cc_start: 0.9308 (mt) cc_final: 0.9085 (mp) REVERT: F 96 TRP cc_start: 0.9144 (m100) cc_final: 0.8783 (m100) REVERT: F 126 ASN cc_start: 0.9069 (m-40) cc_final: 0.8786 (m-40) REVERT: F 151 LEU cc_start: 0.9668 (OUTLIER) cc_final: 0.9458 (pp) REVERT: G 38 ASP cc_start: 0.8400 (t0) cc_final: 0.7920 (t0) REVERT: G 43 LYS cc_start: 0.8391 (OUTLIER) cc_final: 0.8123 (mtmm) REVERT: G 47 ASN cc_start: 0.8858 (t0) cc_final: 0.8436 (t0) REVERT: G 57 TYR cc_start: 0.9048 (m-80) cc_final: 0.8416 (m-10) REVERT: G 82 PHE cc_start: 0.7890 (m-80) cc_final: 0.6761 (m-80) REVERT: G 87 GLN cc_start: 0.9232 (mt0) cc_final: 0.8821 (mp10) REVERT: G 148 ARG cc_start: 0.9146 (ttt-90) cc_final: 0.8264 (ttt90) REVERT: G 152 ARG cc_start: 0.8453 (tpp80) cc_final: 0.8114 (tpp80) REVERT: G 154 GLU cc_start: 0.8975 (OUTLIER) cc_final: 0.8261 (pt0) REVERT: G 163 TYR cc_start: 0.7597 (m-10) cc_final: 0.7114 (m-80) REVERT: G 174 LYS cc_start: 0.7164 (mtmt) cc_final: 0.6890 (mttp) REVERT: H 1 MET cc_start: 0.9104 (tpp) cc_final: 0.8495 (mpp) REVERT: H 28 ASN cc_start: 0.9022 (m-40) cc_final: 0.8626 (m-40) REVERT: I 94 LYS cc_start: 0.5703 (mtmm) cc_final: 0.5472 (mmtt) REVERT: I 116 MET cc_start: 0.2727 (tpt) cc_final: 0.2420 (tpt) REVERT: I 135 MET cc_start: -0.0856 (mpt) cc_final: -0.1483 (mtt) REVERT: J 15 TRP cc_start: 0.9208 (m100) cc_final: 0.8641 (m100) REVERT: J 16 TYR cc_start: 0.9047 (m-10) cc_final: 0.8717 (m-10) REVERT: J 49 ASP cc_start: 0.9029 (t0) cc_final: 0.8793 (t0) REVERT: J 91 GLU cc_start: 0.9239 (mt-10) cc_final: 0.8892 (mp0) REVERT: J 92 MET cc_start: 0.9637 (mmm) cc_final: 0.9340 (mmm) REVERT: J 96 ARG cc_start: 0.9385 (mmm160) cc_final: 0.9067 (mmm-85) REVERT: J 98 GLU cc_start: 0.9437 (mp0) cc_final: 0.8650 (mp0) REVERT: J 102 GLU cc_start: 0.9400 (mt-10) cc_final: 0.8432 (mt-10) REVERT: J 118 MET cc_start: 0.9240 (OUTLIER) cc_final: 0.8749 (mpp) REVERT: J 136 GLN cc_start: 0.8358 (mp10) cc_final: 0.8088 (mp10) REVERT: K 17 ARG cc_start: 0.8976 (tpp80) cc_final: 0.8667 (mtm110) REVERT: K 21 CYS cc_start: 0.9288 (t) cc_final: 0.8863 (t) REVERT: K 23 LYS cc_start: 0.9042 (ttmm) cc_final: 0.8782 (tppt) REVERT: K 25 LEU cc_start: 0.9033 (mm) cc_final: 0.8631 (mm) REVERT: K 28 SER cc_start: 0.9344 (p) cc_final: 0.8627 (m) REVERT: K 29 HIS cc_start: 0.8763 (m-70) cc_final: 0.8293 (m-70) REVERT: K 47 ILE cc_start: 0.9333 (mp) cc_final: 0.9116 (mp) REVERT: K 59 LYS cc_start: 0.8601 (mtmm) cc_final: 0.8283 (mtmm) REVERT: K 73 ASP cc_start: 0.9384 (p0) cc_final: 0.9140 (p0) REVERT: K 88 ASN cc_start: 0.9504 (t0) cc_final: 0.9082 (t0) REVERT: K 105 ARG cc_start: 0.8943 (mmm160) cc_final: 0.7859 (tpt90) REVERT: K 107 LEU cc_start: 0.9495 (tp) cc_final: 0.9178 (tp) REVERT: K 108 ARG cc_start: 0.9136 (ttt180) cc_final: 0.8733 (ttt180) REVERT: K 112 PHE cc_start: 0.9321 (m-80) cc_final: 0.9100 (m-80) REVERT: L 50 PHE cc_start: 0.8705 (t80) cc_final: 0.8429 (t80) REVERT: L 60 ARG cc_start: 0.8971 (mtm110) cc_final: 0.8624 (mtm180) REVERT: L 67 THR cc_start: 0.8981 (m) cc_final: 0.8562 (p) REVERT: L 121 THR cc_start: 0.9497 (m) cc_final: 0.9283 (t) REVERT: L 135 ILE cc_start: 0.9396 (mt) cc_final: 0.9099 (tt) REVERT: L 136 GLU cc_start: 0.9496 (mt-10) cc_final: 0.9090 (mm-30) REVERT: M 47 GLU cc_start: 0.9366 (tm-30) cc_final: 0.8970 (tm-30) REVERT: M 51 ARG cc_start: 0.9142 (mmm160) cc_final: 0.8495 (mmm160) REVERT: M 88 ASN cc_start: 0.9368 (m-40) cc_final: 0.8418 (m110) REVERT: M 89 VAL cc_start: 0.9523 (t) cc_final: 0.9123 (p) REVERT: M 90 GLU cc_start: 0.8657 (mm-30) cc_final: 0.8215 (mm-30) REVERT: M 106 ASP cc_start: 0.8832 (t0) cc_final: 0.8525 (m-30) REVERT: M 110 GLU cc_start: 0.8336 (tm-30) cc_final: 0.8005 (tm-30) REVERT: N 24 MET cc_start: 0.9556 (ttp) cc_final: 0.9117 (ppp) REVERT: N 32 GLU cc_start: 0.9226 (mp0) cc_final: 0.8732 (mp0) REVERT: N 46 ARG cc_start: 0.8679 (OUTLIER) cc_final: 0.8144 (ttm-80) REVERT: N 49 GLU cc_start: 0.8435 (mm-30) cc_final: 0.7047 (mm-30) REVERT: N 78 LYS cc_start: 0.9499 (tppp) cc_final: 0.9004 (tptp) REVERT: N 106 ASP cc_start: 0.8478 (p0) cc_final: 0.7577 (p0) REVERT: N 110 MET cc_start: 0.8841 (mmm) cc_final: 0.8261 (mmm) REVERT: O 12 THR cc_start: 0.9554 (m) cc_final: 0.9309 (p) REVERT: O 16 ARG cc_start: 0.9484 (mmt-90) cc_final: 0.8932 (mmp80) REVERT: O 26 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8883 (mm) REVERT: O 52 SER cc_start: 0.9006 (p) cc_final: 0.8762 (t) REVERT: O 104 GLN cc_start: 0.9414 (tt0) cc_final: 0.9091 (tm-30) REVERT: P 23 ASP cc_start: 0.8180 (m-30) cc_final: 0.7729 (m-30) REVERT: P 28 LYS cc_start: 0.9322 (mtmm) cc_final: 0.8718 (mtmm) REVERT: P 46 VAL cc_start: 0.9511 (OUTLIER) cc_final: 0.9273 (m) REVERT: P 54 LEU cc_start: 0.9497 (tt) cc_final: 0.9291 (tt) REVERT: P 73 PHE cc_start: 0.9256 (m-10) cc_final: 0.8994 (m-10) REVERT: P 74 GLN cc_start: 0.8735 (mp10) cc_final: 0.8518 (mp10) REVERT: P 95 LYS cc_start: 0.9309 (mmtp) cc_final: 0.8967 (mmtp) REVERT: P 97 TYR cc_start: 0.9504 (m-10) cc_final: 0.9189 (m-80) REVERT: Q 10 ARG cc_start: 0.9178 (mmm160) cc_final: 0.8950 (mmm160) REVERT: Q 21 LYS cc_start: 0.9362 (ttmt) cc_final: 0.9135 (mmtm) REVERT: Q 27 ARG cc_start: 0.8517 (mtp-110) cc_final: 0.8212 (ttm-80) REVERT: Q 28 SER cc_start: 0.9160 (p) cc_final: 0.8721 (t) REVERT: Q 31 TYR cc_start: 0.9527 (t80) cc_final: 0.9296 (t80) REVERT: Q 44 TYR cc_start: 0.9264 (m-80) cc_final: 0.8917 (m-80) REVERT: Q 55 GLN cc_start: 0.9596 (tt0) cc_final: 0.9350 (mt0) REVERT: Q 58 GLN cc_start: 0.9216 (pt0) cc_final: 0.8673 (tt0) REVERT: Q 76 SER cc_start: 0.9428 (p) cc_final: 0.8807 (t) REVERT: R 2 TYR cc_start: 0.8851 (p90) cc_final: 0.8494 (p90) REVERT: R 6 GLN cc_start: 0.9030 (pm20) cc_final: 0.8448 (pm20) REVERT: R 10 LYS cc_start: 0.9411 (OUTLIER) cc_final: 0.8351 (mmtm) REVERT: R 34 GLU cc_start: 0.8877 (mt-10) cc_final: 0.8573 (mm-30) REVERT: R 40 MET cc_start: 0.8733 (tpp) cc_final: 0.8475 (tpp) REVERT: R 48 LYS cc_start: 0.8897 (OUTLIER) cc_final: 0.8659 (ttpp) REVERT: R 53 PHE cc_start: 0.8551 (OUTLIER) cc_final: 0.8135 (m-10) REVERT: R 74 ILE cc_start: 0.9502 (mp) cc_final: 0.8446 (mt) REVERT: R 87 GLN cc_start: 0.8973 (tt0) cc_final: 0.8263 (tm-30) REVERT: S 8 ARG cc_start: 0.9324 (mtp85) cc_final: 0.8636 (ptp-110) REVERT: S 25 ARG cc_start: 0.8680 (tpp80) cc_final: 0.8393 (tpp-160) REVERT: S 77 ASP cc_start: 0.9053 (p0) cc_final: 0.8403 (p0) REVERT: S 78 GLU cc_start: 0.9119 (pm20) cc_final: 0.8390 (pm20) REVERT: T 1 MET cc_start: 0.6018 (ptm) cc_final: 0.3324 (mpp) REVERT: T 11 LEU cc_start: 0.9215 (mp) cc_final: 0.8771 (mm) REVERT: T 12 ARG cc_start: 0.9053 (mmm160) cc_final: 0.8579 (mmm-85) REVERT: T 33 LYS cc_start: 0.8937 (mtpp) cc_final: 0.8550 (mmtp) REVERT: T 54 GLU cc_start: 0.8338 (pm20) cc_final: 0.7867 (pm20) REVERT: T 68 LYS cc_start: 0.9193 (mmtm) cc_final: 0.8764 (mmtt) REVERT: T 77 ARG cc_start: 0.9050 (mmm-85) cc_final: 0.8646 (mmm-85) REVERT: T 80 TRP cc_start: 0.9031 (p-90) cc_final: 0.8415 (p-90) REVERT: V 45 ASP cc_start: 0.9174 (m-30) cc_final: 0.8788 (t0) REVERT: V 49 ASN cc_start: 0.9348 (m110) cc_final: 0.8811 (p0) REVERT: V 50 MET cc_start: 0.9218 (mtp) cc_final: 0.8527 (mtp) REVERT: V 61 LEU cc_start: 0.9205 (mm) cc_final: 0.8854 (mm) REVERT: V 78 GLN cc_start: 0.7383 (pm20) cc_final: 0.7053 (pm20) REVERT: W 16 ARG cc_start: 0.9123 (mmt-90) cc_final: 0.8435 (mmt-90) REVERT: W 22 PHE cc_start: 0.9048 (m-80) cc_final: 0.8817 (m-80) REVERT: W 60 ASP cc_start: 0.9052 (m-30) cc_final: 0.8823 (m-30) REVERT: W 62 LYS cc_start: 0.9304 (OUTLIER) cc_final: 0.8728 (mtmm) REVERT: W 66 GLU cc_start: 0.8199 (tp30) cc_final: 0.7704 (tp30) REVERT: W 73 ARG cc_start: 0.8956 (mtm180) cc_final: 0.8735 (mmm-85) REVERT: W 74 LYS cc_start: 0.9453 (mmtm) cc_final: 0.9150 (mmmt) REVERT: W 79 GLU cc_start: 0.8599 (mp0) cc_final: 0.8260 (tm-30) REVERT: X 5 GLN cc_start: 0.9310 (mm110) cc_final: 0.8677 (mm-40) REVERT: X 15 ASN cc_start: 0.9038 (m-40) cc_final: 0.8056 (t0) REVERT: X 22 ASN cc_start: 0.8002 (m110) cc_final: 0.7716 (m-40) REVERT: X 25 LYS cc_start: 0.8985 (mttp) cc_final: 0.8500 (mtpp) REVERT: X 42 GLU cc_start: 0.9162 (tp30) cc_final: 0.8481 (tp30) REVERT: X 53 LYS cc_start: 0.9322 (ttpt) cc_final: 0.8847 (tttp) REVERT: X 75 GLU cc_start: 0.8847 (mm-30) cc_final: 0.7950 (mp0) REVERT: Y 1 MET cc_start: 0.9358 (mmm) cc_final: 0.8969 (tpp) REVERT: Y 4 LYS cc_start: 0.9439 (pptt) cc_final: 0.8855 (pptt) REVERT: Y 5 GLU cc_start: 0.9386 (mm-30) cc_final: 0.9029 (mm-30) REVERT: Y 18 LEU cc_start: 0.9569 (tt) cc_final: 0.9211 (pp) REVERT: Y 29 ARG cc_start: 0.9204 (ttp80) cc_final: 0.8703 (ttp80) REVERT: Y 31 GLN cc_start: 0.9162 (tp-100) cc_final: 0.8861 (tp-100) REVERT: Y 38 GLN cc_start: 0.9299 (tp40) cc_final: 0.8960 (tm-30) REVERT: Y 45 GLN cc_start: 0.9242 (pt0) cc_final: 0.8867 (pt0) REVERT: Y 57 LEU cc_start: 0.9871 (tt) cc_final: 0.9572 (mt) REVERT: Z 5 LYS cc_start: 0.9321 (mmmt) cc_final: 0.9046 (mmmt) REVERT: Z 10 ARG cc_start: 0.9532 (tpp80) cc_final: 0.9291 (tpp80) REVERT: Z 13 ILE cc_start: 0.8242 (tt) cc_final: 0.7766 (tp) REVERT: Z 20 LYS cc_start: 0.9367 (mtmm) cc_final: 0.9040 (mtmm) REVERT: Z 38 GLU cc_start: 0.8675 (pp20) cc_final: 0.8178 (pp20) REVERT: Z 44 ARG cc_start: 0.9509 (mmm160) cc_final: 0.9129 (mmm160) REVERT: Z 53 MET cc_start: 0.9217 (ptt) cc_final: 0.8723 (ptm) REVERT: 0 3 GLN cc_start: 0.8058 (pt0) cc_final: 0.7676 (pt0) REVERT: 0 4 GLN cc_start: 0.9379 (mm-40) cc_final: 0.8755 (mm-40) REVERT: 0 9 ARG cc_start: 0.9093 (mtm180) cc_final: 0.8885 (mtm180) REVERT: 0 19 ASP cc_start: 0.9237 (m-30) cc_final: 0.9019 (m-30) REVERT: 0 47 TYR cc_start: 0.8935 (OUTLIER) cc_final: 0.8676 (m-10) REVERT: 1 6 GLU cc_start: 0.9194 (pt0) cc_final: 0.8739 (pm20) REVERT: 1 19 PHE cc_start: 0.9077 (p90) cc_final: 0.8503 (p90) REVERT: 1 24 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8739 (ptmm) REVERT: 1 25 ASN cc_start: 0.9507 (t0) cc_final: 0.9306 (t0) REVERT: 1 35 LEU cc_start: 0.8787 (mm) cc_final: 0.7952 (tp) REVERT: 1 39 ASP cc_start: 0.9316 (t0) cc_final: 0.8977 (t0) REVERT: 1 45 HIS cc_start: 0.9255 (OUTLIER) cc_final: 0.8972 (m90) REVERT: 2 8 SER cc_start: 0.9371 (t) cc_final: 0.9063 (m) REVERT: 2 13 ASN cc_start: 0.9424 (m-40) cc_final: 0.8321 (t0) REVERT: 2 15 SER cc_start: 0.9491 (t) cc_final: 0.9248 (p) REVERT: 2 26 ASN cc_start: 0.9344 (m-40) cc_final: 0.8955 (m-40) REVERT: 2 33 ARG cc_start: 0.9281 (mtm-85) cc_final: 0.8248 (mtm-85) REVERT: 3 5 THR cc_start: 0.9073 (m) cc_final: 0.8772 (p) REVERT: 3 22 LYS cc_start: 0.9331 (pttt) cc_final: 0.8999 (ptmt) REVERT: 3 29 ARG cc_start: 0.8374 (mmt180) cc_final: 0.7346 (mmp80) REVERT: 3 39 ARG cc_start: 0.9408 (mtp180) cc_final: 0.9154 (mtm180) REVERT: 4 1 MET cc_start: 0.8666 (ptm) cc_final: 0.7434 (ttp) REVERT: 4 19 ARG cc_start: 0.9179 (mtt90) cc_final: 0.8964 (mtt180) REVERT: 4 22 VAL cc_start: 0.9048 (t) cc_final: 0.8690 (p) REVERT: 4 34 LYS cc_start: 0.9244 (ttpt) cc_final: 0.8596 (ttpt) REVERT: 4 35 GLN cc_start: 0.9297 (OUTLIER) cc_final: 0.9002 (mp10) REVERT: 4 36 ARG cc_start: 0.9047 (mmm160) cc_final: 0.8746 (mmm160) REVERT: 5 38 MET cc_start: 0.2700 (tpp) cc_final: 0.2028 (tpp) REVERT: b 8 MET cc_start: 0.8797 (ppp) cc_final: 0.8370 (ppp) REVERT: b 22 TRP cc_start: 0.8482 (p-90) cc_final: 0.8050 (p-90) REVERT: b 48 MET cc_start: 0.9218 (mmm) cc_final: 0.8976 (mmm) REVERT: b 95 TRP cc_start: 0.8415 (t60) cc_final: 0.7722 (t60) REVERT: b 99 MET cc_start: 0.9202 (ptp) cc_final: 0.8525 (ptp) REVERT: b 102 ASN cc_start: 0.8057 (t0) cc_final: 0.7800 (t0) REVERT: b 104 LYS cc_start: 0.9429 (mmmt) cc_final: 0.8928 (tppt) REVERT: b 108 GLN cc_start: 0.9217 (OUTLIER) cc_final: 0.8838 (pm20) REVERT: b 139 GLU cc_start: 0.9071 (tm-30) cc_final: 0.8852 (pp20) REVERT: b 158 ASP cc_start: 0.9191 (m-30) cc_final: 0.8950 (m-30) REVERT: b 173 LYS cc_start: 0.9478 (tttt) cc_final: 0.9211 (tptt) REVERT: b 202 ASN cc_start: 0.8720 (OUTLIER) cc_final: 0.8273 (t0) REVERT: b 212 TYR cc_start: 0.8382 (m-80) cc_final: 0.7876 (m-80) REVERT: c 18 ASN cc_start: 0.8770 (m-40) cc_final: 0.8263 (p0) REVERT: c 66 THR cc_start: 0.9346 (m) cc_final: 0.8696 (p) REVERT: c 68 HIS cc_start: 0.8884 (m90) cc_final: 0.8307 (m90) REVERT: c 123 LEU cc_start: 0.9432 (mt) cc_final: 0.9229 (mt) REVERT: c 151 GLU cc_start: 0.8151 (tp30) cc_final: 0.7896 (tp30) REVERT: c 156 LEU cc_start: 0.9094 (pt) cc_final: 0.8756 (pt) REVERT: c 167 TYR cc_start: 0.8135 (t80) cc_final: 0.7632 (t80) REVERT: c 184 ASN cc_start: 0.9097 (m-40) cc_final: 0.8702 (m110) REVERT: c 200 TRP cc_start: 0.9328 (m-90) cc_final: 0.8637 (m-90) REVERT: d 59 LYS cc_start: 0.9561 (ttpt) cc_final: 0.9330 (ttpp) REVERT: d 72 ARG cc_start: 0.9224 (ttp80) cc_final: 0.8923 (ttp80) REVERT: d 75 TYR cc_start: 0.9396 (t80) cc_final: 0.9157 (t80) REVERT: d 77 GLU cc_start: 0.9225 (tp30) cc_final: 0.8984 (tp30) REVERT: d 81 LEU cc_start: 0.9400 (OUTLIER) cc_final: 0.8982 (mt) REVERT: d 88 ASN cc_start: 0.9313 (m-40) cc_final: 0.9028 (m110) REVERT: d 104 MET cc_start: 0.8888 (mmt) cc_final: 0.8182 (mmm) REVERT: d 194 ILE cc_start: 0.9408 (pt) cc_final: 0.8991 (mm) REVERT: e 42 ASN cc_start: 0.9203 (t0) cc_final: 0.8703 (m110) REVERT: e 47 PHE cc_start: 0.8312 (p90) cc_final: 0.7899 (p90) REVERT: e 54 GLU cc_start: 0.8864 (tp30) cc_final: 0.8458 (tp30) REVERT: e 64 GLU cc_start: 0.8775 (tp30) cc_final: 0.8299 (tp30) REVERT: e 68 ARG cc_start: 0.9093 (ttp-110) cc_final: 0.8477 (ttp-110) REVERT: e 69 ASN cc_start: 0.9331 (m-40) cc_final: 0.8539 (t0) REVERT: e 85 LYS cc_start: 0.9364 (mptt) cc_final: 0.8883 (mtpt) REVERT: e 95 MET cc_start: 0.9151 (OUTLIER) cc_final: 0.8798 (ppp) REVERT: e 102 THR cc_start: 0.9306 (m) cc_final: 0.9007 (p) REVERT: e 122 VAL cc_start: 0.7579 (OUTLIER) cc_final: 0.7262 (m) REVERT: e 123 LEU cc_start: 0.9389 (mt) cc_final: 0.8936 (tt) REVERT: e 134 ASN cc_start: 0.9044 (t0) cc_final: 0.8568 (t0) REVERT: e 144 GLU cc_start: 0.9234 (tm-30) cc_final: 0.8911 (tm-30) REVERT: e 151 MET cc_start: 0.9072 (ppp) cc_final: 0.8811 (ppp) REVERT: f 25 TYR cc_start: 0.9108 (m-10) cc_final: 0.8798 (m-80) REVERT: f 59 TYR cc_start: 0.8816 (m-80) cc_final: 0.8215 (m-80) REVERT: f 75 GLU cc_start: 0.9330 (tm-30) cc_final: 0.8779 (tm-30) REVERT: f 78 PHE cc_start: 0.9629 (m-80) cc_final: 0.9045 (m-80) REVERT: f 79 ARG cc_start: 0.8695 (ttm110) cc_final: 0.8113 (ttm110) REVERT: f 87 SER cc_start: 0.8797 (p) cc_final: 0.8371 (m) REVERT: f 88 MET cc_start: 0.7026 (tmm) cc_final: 0.6658 (tmm) REVERT: g 6 ILE cc_start: 0.8278 (pp) cc_final: 0.7772 (mt) REVERT: g 32 ASP cc_start: 0.8862 (m-30) cc_final: 0.8623 (t0) REVERT: g 115 MET cc_start: 0.9028 (ttt) cc_final: 0.8465 (mtm) REVERT: g 147 ASN cc_start: 0.7652 (t0) cc_final: 0.7242 (t0) REVERT: h 4 ASP cc_start: 0.8583 (t0) cc_final: 0.7767 (t0) REVERT: h 8 ASP cc_start: 0.9145 (m-30) cc_final: 0.8673 (m-30) REVERT: h 9 MET cc_start: 0.9224 (tmm) cc_final: 0.8825 (tmm) REVERT: h 26 MET cc_start: 0.8882 (ptp) cc_final: 0.8209 (pmm) REVERT: h 40 LYS cc_start: 0.9464 (tmtm) cc_final: 0.9151 (tptm) REVERT: h 44 PHE cc_start: 0.9387 (m-80) cc_final: 0.9004 (m-80) REVERT: h 58 LEU cc_start: 0.9612 (pp) cc_final: 0.9381 (pt) REVERT: h 76 ARG cc_start: 0.8701 (tpt170) cc_final: 0.8346 (tpt-90) REVERT: h 85 TYR cc_start: 0.9100 (m-80) cc_final: 0.8523 (m-10) REVERT: h 87 ARG cc_start: 0.9210 (mmm-85) cc_final: 0.8362 (mmm-85) REVERT: h 93 LYS cc_start: 0.9514 (mtmm) cc_final: 0.9225 (mmtt) REVERT: h 110 MET cc_start: 0.9195 (OUTLIER) cc_final: 0.8889 (ppp) REVERT: h 112 ASP cc_start: 0.9190 (p0) cc_final: 0.8961 (p0) REVERT: i 6 TYR cc_start: 0.7441 (t80) cc_final: 0.7185 (t80) REVERT: i 29 ILE cc_start: 0.9475 (mm) cc_final: 0.9220 (mm) REVERT: i 102 PHE cc_start: 0.8312 (m-80) cc_final: 0.7987 (m-80) REVERT: i 106 ASP cc_start: 0.9094 (t0) cc_final: 0.8887 (t0) REVERT: j 16 ARG cc_start: 0.9427 (tpp80) cc_final: 0.9146 (tpp80) REVERT: j 31 ARG cc_start: 0.8272 (mmm160) cc_final: 0.7946 (mmm160) REVERT: j 42 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8645 (tp) REVERT: j 45 ARG cc_start: 0.8974 (mmm160) cc_final: 0.8628 (mmm160) REVERT: j 46 LYS cc_start: 0.9256 (mtmm) cc_final: 0.8647 (mtmm) REVERT: j 56 HIS cc_start: 0.8743 (t-90) cc_final: 0.8488 (t-90) REVERT: j 81 GLU cc_start: 0.8472 (tp30) cc_final: 0.7950 (tp30) REVERT: j 82 LYS cc_start: 0.8844 (tptp) cc_final: 0.8522 (tptp) REVERT: j 85 ASP cc_start: 0.8702 (OUTLIER) cc_final: 0.8222 (p0) REVERT: j 88 MET cc_start: 0.7232 (mmm) cc_final: 0.6604 (tmm) REVERT: j 97 ASP cc_start: 0.9230 (t0) cc_final: 0.9021 (t70) REVERT: k 12 ARG cc_start: 0.8195 (OUTLIER) cc_final: 0.6310 (pmm150) REVERT: k 30 ILE cc_start: 0.9065 (OUTLIER) cc_final: 0.8717 (pt) REVERT: k 60 PHE cc_start: 0.8563 (t80) cc_final: 0.8275 (t80) REVERT: k 63 GLN cc_start: 0.9097 (tm-30) cc_final: 0.8814 (pp30) REVERT: k 67 GLU cc_start: 0.8561 (mp0) cc_final: 0.8318 (mp0) REVERT: k 93 GLU cc_start: 0.8478 (tm-30) cc_final: 0.8091 (tm-30) REVERT: k 94 SER cc_start: 0.9057 (t) cc_final: 0.8847 (p) REVERT: l 71 HIS cc_start: 0.7511 (p90) cc_final: 0.7286 (p-80) REVERT: l 110 LYS cc_start: 0.9630 (mmtt) cc_final: 0.9116 (mmtm) REVERT: l 120 ARG cc_start: 0.8943 (OUTLIER) cc_final: 0.7898 (ttt90) REVERT: l 122 LYS cc_start: 0.8363 (tptm) cc_final: 0.8068 (tptm) REVERT: m 10 ASP cc_start: 0.9044 (t0) cc_final: 0.8814 (t0) REVERT: m 11 HIS cc_start: 0.9043 (t70) cc_final: 0.8273 (t-90) REVERT: m 68 LEU cc_start: 0.9273 (mt) cc_final: 0.9031 (mt) REVERT: m 74 MET cc_start: 0.9170 (ppp) cc_final: 0.8917 (ppp) REVERT: n 65 ARG cc_start: 0.8881 (mtt180) cc_final: 0.8615 (mtp180) REVERT: n 92 GLU cc_start: 0.9406 (mm-30) cc_final: 0.8812 (mm-30) REVERT: o 17 ASP cc_start: 0.9106 (p0) cc_final: 0.8665 (p0) REVERT: o 34 GLN cc_start: 0.9577 (tp40) cc_final: 0.9349 (mm-40) REVERT: o 53 ARG cc_start: 0.9059 (OUTLIER) cc_final: 0.8523 (ttm-80) REVERT: o 61 GLN cc_start: 0.9404 (OUTLIER) cc_final: 0.9174 (tp40) REVERT: o 82 GLU cc_start: 0.9565 (mm-30) cc_final: 0.9246 (pp20) REVERT: p 1 MET cc_start: 0.8953 (tmm) cc_final: 0.8566 (tmm) REVERT: p 12 LYS cc_start: 0.9274 (ttpt) cc_final: 0.8735 (tttt) REVERT: p 16 PHE cc_start: 0.8616 (t80) cc_final: 0.8316 (t80) REVERT: p 17 TYR cc_start: 0.7694 (m-80) cc_final: 0.7273 (m-80) REVERT: p 31 ARG cc_start: 0.8731 (ttp-170) cc_final: 0.8185 (ttp-170) REVERT: p 32 PHE cc_start: 0.9278 (p90) cc_final: 0.7849 (p90) REVERT: p 34 GLU cc_start: 0.8587 (pp20) cc_final: 0.8075 (pp20) REVERT: p 35 ARG cc_start: 0.9047 (tmm-80) cc_final: 0.8102 (ttt-90) REVERT: q 29 LYS cc_start: 0.9696 (ttmm) cc_final: 0.9491 (tptm) REVERT: q 42 LYS cc_start: 0.8792 (mtmm) cc_final: 0.8413 (mtmm) REVERT: q 71 SER cc_start: 0.9275 (m) cc_final: 0.8999 (t) REVERT: q 76 ARG cc_start: 0.9103 (ptt90) cc_final: 0.8778 (ppt90) REVERT: r 37 LYS cc_start: 0.9325 (mmmt) cc_final: 0.9036 (mmmt) REVERT: r 39 VAL cc_start: 0.9776 (t) cc_final: 0.9516 (p) REVERT: r 56 ARG cc_start: 0.8591 (OUTLIER) cc_final: 0.8204 (ttm-80) REVERT: r 59 LYS cc_start: 0.9639 (OUTLIER) cc_final: 0.9260 (ptmt) REVERT: r 60 ARG cc_start: 0.9013 (mtp180) cc_final: 0.8246 (mmm-85) REVERT: r 63 TYR cc_start: 0.9405 (t80) cc_final: 0.9150 (t80) REVERT: s 9 PHE cc_start: 0.8475 (t80) cc_final: 0.8139 (t80) REVERT: s 27 LYS cc_start: 0.8451 (OUTLIER) cc_final: 0.8042 (mppt) REVERT: s 35 ARG cc_start: 0.7009 (mtp85) cc_final: 0.6505 (mtp85) REVERT: s 40 PHE cc_start: 0.7271 (OUTLIER) cc_final: 0.6330 (m-80) REVERT: s 43 MET cc_start: 0.8365 (mmm) cc_final: 0.7970 (mmm) REVERT: t 14 GLU cc_start: 0.9511 (mm-30) cc_final: 0.9102 (mm-30) REVERT: t 26 MET cc_start: 0.8896 (ppp) cc_final: 0.8650 (ppp) REVERT: t 27 MET cc_start: 0.8710 (mmm) cc_final: 0.7779 (mmm) REVERT: t 58 ASP cc_start: 0.8118 (m-30) cc_final: 0.7607 (m-30) REVERT: t 67 HIS cc_start: 0.7651 (t-90) cc_final: 0.7449 (t70) REVERT: t 69 ASN cc_start: 0.9295 (m110) cc_final: 0.8777 (m-40) REVERT: u 30 GLU cc_start: 0.8640 (pp20) cc_final: 0.8436 (pm20) REVERT: u 33 ARG cc_start: 0.8305 (tmt170) cc_final: 0.7833 (ttt-90) REVERT: u 44 ARG cc_start: 0.9041 (tpp-160) cc_final: 0.8367 (tpp-160) REVERT: u 46 ARG cc_start: 0.8949 (tpp80) cc_final: 0.8527 (tpp80) REVERT: v 123 GLU cc_start: 0.8991 (tp30) cc_final: 0.8678 (tp30) REVERT: v 133 ARG cc_start: 0.9468 (ttp80) cc_final: 0.9231 (ttp-110) REVERT: v 134 MET cc_start: 0.9258 (OUTLIER) cc_final: 0.8747 (mmm) REVERT: v 147 GLU cc_start: 0.6513 (mp0) cc_final: 0.6286 (mp0) REVERT: v 153 GLU cc_start: 0.9103 (mp0) cc_final: 0.8855 (mp0) REVERT: v 159 TYR cc_start: 0.9199 (m-80) cc_final: 0.8971 (m-80) REVERT: v 191 GLU cc_start: 0.7231 (tt0) cc_final: 0.6687 (tt0) REVERT: v 203 VAL cc_start: 0.9069 (t) cc_final: 0.8749 (m) REVERT: v 225 ASP cc_start: 0.7295 (m-30) cc_final: 0.6177 (p0) REVERT: v 238 ASN cc_start: 0.8297 (p0) cc_final: 0.7727 (p0) REVERT: v 256 GLU cc_start: 0.8079 (mt-10) cc_final: 0.7851 (tt0) REVERT: v 260 GLU cc_start: 0.8704 (pm20) cc_final: 0.8203 (pm20) REVERT: v 261 ARG cc_start: 0.9143 (tpp80) cc_final: 0.8707 (tpp80) REVERT: v 287 GLN cc_start: 0.9334 (mt0) cc_final: 0.8931 (mm-40) REVERT: v 290 GLU cc_start: 0.9280 (mt-10) cc_final: 0.8733 (mp0) REVERT: v 307 ASN cc_start: 0.7923 (m-40) cc_final: 0.7645 (t0) REVERT: v 310 TYR cc_start: 0.8516 (m-80) cc_final: 0.8279 (m-80) REVERT: v 312 PHE cc_start: 0.9355 (m-10) cc_final: 0.9108 (m-10) REVERT: v 319 ASP cc_start: 0.9165 (m-30) cc_final: 0.8834 (m-30) REVERT: v 347 GLU cc_start: 0.9254 (tp30) cc_final: 0.9024 (tp30) REVERT: w 83 LEU cc_start: 0.9554 (mt) cc_final: 0.9253 (mt) REVERT: w 127 MET cc_start: 0.9173 (ttt) cc_final: 0.8668 (tpt) REVERT: w 270 ASP cc_start: 0.9199 (OUTLIER) cc_final: 0.8724 (p0) REVERT: w 294 ASP cc_start: 0.9175 (m-30) cc_final: 0.8839 (p0) REVERT: w 318 MET cc_start: 0.8580 (OUTLIER) cc_final: 0.8136 (mmp) REVERT: w 342 ILE cc_start: 0.8464 (OUTLIER) cc_final: 0.7973 (mp) REVERT: w 346 LEU cc_start: 0.8472 (OUTLIER) cc_final: 0.8114 (tp) REVERT: w 360 TYR cc_start: 0.9186 (m-80) cc_final: 0.8871 (m-80) REVERT: w 384 MET cc_start: 0.8413 (mmt) cc_final: 0.8026 (mmt) REVERT: w 405 ASP cc_start: 0.6912 (m-30) cc_final: 0.6499 (t0) REVERT: w 418 GLN cc_start: 0.9007 (tm-30) cc_final: 0.8763 (pp30) REVERT: z 12 ARG cc_start: 0.8821 (ttp80) cc_final: 0.8297 (tmm-80) outliers start: 418 outliers final: 286 residues processed: 2234 average time/residue: 1.3658 time to fit residues: 5249.4693 Evaluate side-chains 2304 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 325 poor density : 1979 time to evaluate : 6.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 8 THR Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 71 ASP Chi-restraints excluded: chain C residue 90 ILE Chi-restraints excluded: chain C residue 102 TYR Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 186 ASP Chi-restraints excluded: chain C residue 191 LEU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 249 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 20 VAL Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 86 GLU Chi-restraints excluded: chain D residue 108 ASP Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 10 SER Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 51 GLU Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 75 SER Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain F residue 3 LEU Chi-restraints excluded: chain F residue 15 LEU Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 120 SER Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain F residue 155 ILE Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 43 LYS Chi-restraints excluded: chain G residue 131 VAL Chi-restraints excluded: chain G residue 136 ASP Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain H residue 12 LEU Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 118 MET Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 132 HIS Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 75 SER Chi-restraints excluded: chain K residue 87 LEU Chi-restraints excluded: chain K residue 89 ASN Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 38 GLN Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 105 MET Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 36 THR Chi-restraints excluded: chain N residue 37 THR Chi-restraints excluded: chain N residue 44 LEU Chi-restraints excluded: chain N residue 46 ARG Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 72 ASP Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 95 THR 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 69 ASP Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 46 VAL Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 101 GLU Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 50 ARG Chi-restraints excluded: chain Q residue 74 SER Chi-restraints excluded: chain Q residue 90 ASP Chi-restraints excluded: chain Q residue 106 THR Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 48 LYS Chi-restraints excluded: chain R residue 53 PHE Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 16 LYS Chi-restraints excluded: chain S residue 24 ILE Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 39 THR Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 96 ILE Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain T residue 74 ILE Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 11 ILE Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain V residue 53 LYS Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 68 LYS Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 13 GLU Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 67 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 3 VAL Chi-restraints excluded: chain X residue 24 THR Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain 0 residue 14 MET Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 47 TYR Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 41 VAL Chi-restraints excluded: chain 1 residue 42 VAL Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 2 residue 4 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 4 residue 13 ASN Chi-restraints excluded: chain 4 residue 35 GLN Chi-restraints excluded: chain 5 residue 5 LEU Chi-restraints excluded: chain 5 residue 82 ILE Chi-restraints excluded: chain 5 residue 85 SER Chi-restraints excluded: chain 5 residue 123 ILE Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 109 SER Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 153 MET Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 193 ASP Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain c residue 43 THR Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 160 GLU Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 190 THR Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 22 SER Chi-restraints excluded: chain d residue 70 GLN Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 98 ASP Chi-restraints excluded: chain d residue 118 SER Chi-restraints excluded: chain d residue 177 MET Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 HIS Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 116 VAL Chi-restraints excluded: chain e residue 122 VAL Chi-restraints excluded: chain e residue 145 ASN Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain f residue 42 TRP Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 85 ILE Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 98 GLU Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 19 SER Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 123 LEU Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 110 MET Chi-restraints excluded: chain i residue 26 LYS 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 61 ASP Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 117 LEU Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 42 LEU Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 85 ASP Chi-restraints excluded: chain k residue 12 ARG Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain k residue 124 LYS Chi-restraints excluded: chain l residue 14 LYS Chi-restraints excluded: chain l residue 40 THR Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 51 VAL Chi-restraints excluded: chain l residue 96 THR Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain l residue 120 ARG Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain m residue 72 ILE Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 26 LEU Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 14 PHE Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 53 ARG Chi-restraints excluded: chain o residue 55 LEU Chi-restraints excluded: chain o residue 58 MET Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 61 GLN Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 52 LEU Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 74 LEU Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 52 CYS Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 56 ARG Chi-restraints excluded: chain r residue 59 LYS Chi-restraints excluded: chain s residue 13 HIS Chi-restraints excluded: chain s residue 27 LYS Chi-restraints excluded: chain s residue 32 THR Chi-restraints excluded: chain s residue 40 PHE Chi-restraints excluded: chain s residue 50 VAL Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 77 ARG Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 82 ILE Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 42 THR Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 115 VAL Chi-restraints excluded: chain v residue 134 MET Chi-restraints excluded: chain v residue 137 ARG Chi-restraints excluded: chain v residue 140 GLU Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 187 VAL Chi-restraints excluded: chain v residue 199 SER Chi-restraints excluded: chain v residue 202 THR Chi-restraints excluded: chain v residue 222 LEU Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 244 ILE Chi-restraints excluded: chain v residue 257 CYS Chi-restraints excluded: chain v residue 271 LEU Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 278 ILE Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 324 LEU Chi-restraints excluded: chain v residue 344 ILE Chi-restraints excluded: chain v residue 348 HIS Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 29 ILE Chi-restraints excluded: chain w residue 114 ASP Chi-restraints excluded: chain w residue 142 ASN Chi-restraints excluded: chain w residue 144 LEU Chi-restraints excluded: chain w residue 187 LYS Chi-restraints excluded: chain w residue 215 LEU Chi-restraints excluded: chain w residue 222 ASP Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 240 GLU Chi-restraints excluded: chain w residue 270 ASP Chi-restraints excluded: chain w residue 274 GLU Chi-restraints excluded: chain w residue 318 MET Chi-restraints excluded: chain w residue 342 ILE Chi-restraints excluded: chain w residue 346 LEU Chi-restraints excluded: chain w residue 373 ILE Chi-restraints excluded: chain w residue 393 PHE Chi-restraints excluded: chain w residue 407 LEU Chi-restraints excluded: chain w residue 416 LEU Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1102 random chunks: chunk 358 optimal weight: 4.9990 chunk 959 optimal weight: 40.0000 chunk 210 optimal weight: 40.0000 chunk 625 optimal weight: 9.9990 chunk 262 optimal weight: 20.0000 chunk 1066 optimal weight: 20.0000 chunk 885 optimal weight: 5.9990 chunk 493 optimal weight: 30.0000 chunk 88 optimal weight: 50.0000 chunk 352 optimal weight: 5.9990 chunk 559 optimal weight: 0.0070 overall best weight: 5.4006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 196 ASN ** D 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 167 ASN ** E 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 73 ASN ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 138 GLN K 82 ASN ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN R 91 GLN ** S 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 75 GLN X 5 GLN ** Y 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 93 HIS b 108 GLN b 167 HIS ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 17 GLN f 55 HIS ** g 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 4 ASN ** l 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 62 ASN ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 20 ASN ** t 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 185 GLN v 197 HIS ** v 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 320 HIS Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8675 moved from start: 0.6320 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 164156 Z= 0.223 Angle : 0.637 13.149 244652 Z= 0.327 Chirality : 0.035 0.305 31137 Planarity : 0.005 0.154 13786 Dihedral : 23.899 179.846 79813 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 23.93 Ramachandran Plot: Outliers : 0.29 % Allowed : 9.47 % Favored : 90.24 % Rotamer: Outliers : 7.49 % Allowed : 30.04 % Favored : 62.47 % 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: -1.89 (0.10), residues: 6535 helix: 0.00 (0.11), residues: 2032 sheet: -1.44 (0.15), residues: 1061 loop : -2.01 (0.10), residues: 3442 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP R 92 HIS 0.030 0.001 HIS f 55 PHE 0.039 0.002 PHE u 36 TYR 0.024 0.002 TYR L 58 ARG 0.018 0.001 ARG m 28 *********************** 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 2472 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 405 poor density : 2067 time to evaluate : 6.164 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: C 20 ASN cc_start: 0.9217 (t0) cc_final: 0.8561 (t0) REVERT: C 22 GLU cc_start: 0.9179 (mm-30) cc_final: 0.8842 (tm-30) REVERT: C 23 LEU cc_start: 0.9313 (mt) cc_final: 0.8835 (mt) REVERT: C 52 HIS cc_start: 0.7851 (m170) cc_final: 0.7478 (m90) REVERT: C 78 GLU cc_start: 0.8139 (tm-30) cc_final: 0.7836 (tm-30) REVERT: C 96 LYS cc_start: 0.9618 (tptt) cc_final: 0.9310 (tppt) REVERT: C 97 ASP cc_start: 0.8453 (p0) cc_final: 0.7028 (p0) REVERT: C 99 GLU cc_start: 0.7886 (pt0) cc_final: 0.7287 (pt0) REVERT: C 102 TYR cc_start: 0.8899 (OUTLIER) cc_final: 0.8468 (m-10) REVERT: C 113 ASP cc_start: 0.8669 (m-30) cc_final: 0.8361 (m-30) REVERT: C 129 LEU cc_start: 0.8954 (OUTLIER) cc_final: 0.8510 (mt) REVERT: C 144 GLU cc_start: 0.8292 (mt-10) cc_final: 0.7742 (tt0) REVERT: C 172 THR cc_start: 0.9667 (m) cc_final: 0.9440 (p) REVERT: C 176 ARG cc_start: 0.8693 (tpp80) cc_final: 0.7792 (tpp80) REVERT: C 184 GLU cc_start: 0.9046 (pm20) cc_final: 0.8740 (pm20) REVERT: C 196 ASN cc_start: 0.9376 (OUTLIER) cc_final: 0.8975 (t0) REVERT: C 224 MET cc_start: 0.9208 (mtt) cc_final: 0.8868 (mtm) REVERT: C 238 ASN cc_start: 0.7054 (t0) cc_final: 0.6744 (t0) REVERT: C 242 HIS cc_start: 0.8710 (m90) cc_final: 0.8379 (m90) REVERT: D 97 SER cc_start: 0.9014 (m) cc_final: 0.8807 (t) REVERT: D 130 GLN cc_start: 0.8615 (mt0) cc_final: 0.8265 (mt0) REVERT: D 160 LYS cc_start: 0.8922 (mttp) cc_final: 0.8602 (mttp) REVERT: D 169 ARG cc_start: 0.8900 (ttt180) cc_final: 0.8601 (ttt-90) REVERT: E 1 MET cc_start: 0.8535 (mmm) cc_final: 0.7884 (mtm) REVERT: E 19 PHE cc_start: 0.9328 (OUTLIER) cc_final: 0.9019 (t80) REVERT: E 22 ASP cc_start: 0.9506 (t0) cc_final: 0.9130 (t0) REVERT: E 58 LYS cc_start: 0.9355 (mtpp) cc_final: 0.9154 (tttt) REVERT: E 90 GLN cc_start: 0.9170 (pp30) cc_final: 0.8776 (pp30) REVERT: E 100 MET cc_start: 0.9400 (mmt) cc_final: 0.9196 (mmt) REVERT: E 109 LEU cc_start: 0.9656 (mp) cc_final: 0.9022 (tt) REVERT: E 181 ILE cc_start: 0.8889 (tp) cc_final: 0.8569 (tp) REVERT: E 188 MET cc_start: 0.9291 (tpp) cc_final: 0.8481 (tpp) REVERT: F 19 PHE cc_start: 0.8082 (m-80) cc_final: 0.7733 (m-10) REVERT: F 37 MET cc_start: 0.8697 (tmm) cc_final: 0.8358 (tmm) REVERT: F 49 LEU cc_start: 0.9291 (mt) cc_final: 0.9061 (mp) REVERT: F 127 TYR cc_start: 0.8023 (t80) cc_final: 0.7654 (t80) REVERT: F 151 LEU cc_start: 0.9644 (OUTLIER) cc_final: 0.9430 (pp) REVERT: G 38 ASP cc_start: 0.8453 (t0) cc_final: 0.8077 (t0) REVERT: G 47 ASN cc_start: 0.8827 (t0) cc_final: 0.8386 (t0) REVERT: G 57 TYR cc_start: 0.9048 (m-80) cc_final: 0.8307 (m-80) REVERT: G 82 PHE cc_start: 0.7735 (m-80) cc_final: 0.6655 (m-80) REVERT: G 87 GLN cc_start: 0.9253 (mt0) cc_final: 0.8844 (mp10) REVERT: G 154 GLU cc_start: 0.8990 (OUTLIER) cc_final: 0.8260 (pt0) REVERT: G 162 ARG cc_start: 0.8792 (ptp-170) cc_final: 0.8421 (ptm160) REVERT: G 163 TYR cc_start: 0.7521 (m-10) cc_final: 0.7050 (m-80) REVERT: H 28 ASN cc_start: 0.8949 (m-40) cc_final: 0.8525 (m110) REVERT: H 60 GLU cc_start: 0.9272 (tp30) cc_final: 0.9026 (mm-30) REVERT: H 137 GLU cc_start: 0.9388 (pm20) cc_final: 0.9142 (pm20) REVERT: I 94 LYS cc_start: 0.5626 (mtmm) cc_final: 0.5426 (mmtt) REVERT: I 99 LYS cc_start: 0.6034 (mppt) cc_final: 0.5779 (mmtm) REVERT: I 116 MET cc_start: 0.2742 (tpt) cc_final: 0.2402 (tpt) REVERT: I 135 MET cc_start: -0.0884 (mpt) cc_final: -0.1511 (mtt) REVERT: J 15 TRP cc_start: 0.9212 (m100) cc_final: 0.8843 (m100) REVERT: J 16 TYR cc_start: 0.9026 (m-10) cc_final: 0.8587 (m-10) REVERT: J 31 GLU cc_start: 0.9330 (tp30) cc_final: 0.8805 (tp30) REVERT: J 34 ARG cc_start: 0.9055 (ttt-90) cc_final: 0.8612 (ttt-90) REVERT: J 44 TYR cc_start: 0.8688 (t80) cc_final: 0.8255 (t80) REVERT: J 52 ASP cc_start: 0.8262 (m-30) cc_final: 0.7746 (t0) REVERT: J 90 GLU cc_start: 0.9185 (pp20) cc_final: 0.8954 (pp20) REVERT: J 91 GLU cc_start: 0.9224 (mt-10) cc_final: 0.8768 (mp0) REVERT: J 92 MET cc_start: 0.9645 (mmm) cc_final: 0.9372 (tpt) REVERT: J 98 GLU cc_start: 0.9422 (mp0) cc_final: 0.8434 (mp0) REVERT: J 102 GLU cc_start: 0.9356 (mt-10) cc_final: 0.8342 (mt-10) REVERT: J 108 MET cc_start: 0.8792 (mmm) cc_final: 0.8319 (mmm) REVERT: J 118 MET cc_start: 0.9115 (OUTLIER) cc_final: 0.8905 (mtp) REVERT: J 136 GLN cc_start: 0.8280 (mp10) cc_final: 0.8001 (mp10) REVERT: K 17 ARG cc_start: 0.8992 (tpp80) cc_final: 0.8538 (ttm110) REVERT: K 21 CYS cc_start: 0.9312 (t) cc_final: 0.8872 (t) REVERT: K 25 LEU cc_start: 0.8999 (mm) cc_final: 0.8571 (mm) REVERT: K 28 SER cc_start: 0.9291 (p) cc_final: 0.8604 (m) REVERT: K 29 HIS cc_start: 0.8772 (m-70) cc_final: 0.8329 (m-70) REVERT: K 31 ARG cc_start: 0.8894 (mpt180) cc_final: 0.8544 (mpt180) REVERT: K 32 TYR cc_start: 0.8557 (OUTLIER) cc_final: 0.8121 (p90) REVERT: K 40 LYS cc_start: 0.9548 (tppp) cc_final: 0.8962 (tttt) REVERT: K 47 ILE cc_start: 0.9307 (mp) cc_final: 0.8641 (mp) REVERT: K 59 LYS cc_start: 0.8572 (mtmm) cc_final: 0.8281 (mtmm) REVERT: K 88 ASN cc_start: 0.9497 (t0) cc_final: 0.9086 (t0) REVERT: K 105 ARG cc_start: 0.8943 (mmm160) cc_final: 0.7899 (tpt90) REVERT: K 106 GLU cc_start: 0.8355 (mp0) cc_final: 0.8137 (mp0) REVERT: K 107 LEU cc_start: 0.9526 (tp) cc_final: 0.9261 (tp) REVERT: K 108 ARG cc_start: 0.9177 (ttt180) cc_final: 0.8783 (ttt180) REVERT: K 112 PHE cc_start: 0.9280 (m-80) cc_final: 0.9054 (m-80) REVERT: L 67 THR cc_start: 0.8956 (m) cc_final: 0.8569 (p) REVERT: L 121 THR cc_start: 0.9516 (m) cc_final: 0.9285 (t) REVERT: L 135 ILE cc_start: 0.9398 (mt) cc_final: 0.9136 (tt) REVERT: L 136 GLU cc_start: 0.9496 (mt-10) cc_final: 0.9117 (mm-30) REVERT: M 47 GLU cc_start: 0.9389 (tm-30) cc_final: 0.8937 (tm-30) REVERT: M 51 ARG cc_start: 0.9163 (mmm160) cc_final: 0.8485 (mmm160) REVERT: M 65 ILE cc_start: 0.9341 (mp) cc_final: 0.8958 (mm) REVERT: M 88 ASN cc_start: 0.9353 (m-40) cc_final: 0.8394 (m110) REVERT: M 89 VAL cc_start: 0.9526 (t) cc_final: 0.9127 (p) REVERT: M 90 GLU cc_start: 0.8739 (mm-30) cc_final: 0.8360 (mm-30) REVERT: M 106 ASP cc_start: 0.8870 (t0) cc_final: 0.8623 (m-30) REVERT: M 110 GLU cc_start: 0.8374 (tm-30) cc_final: 0.8064 (tm-30) REVERT: N 24 MET cc_start: 0.9520 (ttp) cc_final: 0.9090 (ppp) REVERT: N 46 ARG cc_start: 0.8726 (OUTLIER) cc_final: 0.8077 (ttm-80) REVERT: N 49 GLU cc_start: 0.8599 (mm-30) cc_final: 0.7253 (mm-30) REVERT: N 78 LYS cc_start: 0.9492 (tppp) cc_final: 0.8785 (tptp) REVERT: N 82 GLU cc_start: 0.8757 (mp0) cc_final: 0.8415 (mp0) REVERT: N 94 TYR cc_start: 0.9196 (m-10) cc_final: 0.8626 (m-10) REVERT: N 106 ASP cc_start: 0.8552 (p0) cc_final: 0.7619 (p0) REVERT: O 8 ILE cc_start: 0.9457 (mm) cc_final: 0.9204 (tp) REVERT: O 12 THR cc_start: 0.9549 (m) cc_final: 0.9293 (p) REVERT: O 16 ARG cc_start: 0.9466 (mmt-90) cc_final: 0.8919 (mmp80) REVERT: O 26 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8884 (mm) REVERT: O 52 SER cc_start: 0.9049 (p) cc_final: 0.8804 (t) REVERT: O 83 LEU cc_start: 0.9546 (mt) cc_final: 0.9250 (pp) REVERT: O 104 GLN cc_start: 0.9522 (tt0) cc_final: 0.9162 (tm-30) REVERT: P 10 GLU cc_start: 0.8830 (pt0) cc_final: 0.8531 (pt0) REVERT: P 28 LYS cc_start: 0.9441 (mtmm) cc_final: 0.8818 (mtmm) REVERT: P 46 VAL cc_start: 0.9505 (OUTLIER) cc_final: 0.9254 (m) REVERT: P 73 PHE cc_start: 0.9237 (m-10) cc_final: 0.8978 (m-10) REVERT: P 74 GLN cc_start: 0.8695 (mp10) cc_final: 0.8480 (mp10) REVERT: Q 10 ARG cc_start: 0.9155 (mmm160) cc_final: 0.8917 (mmm160) REVERT: Q 21 LYS cc_start: 0.9351 (ttmt) cc_final: 0.8723 (tptt) REVERT: Q 28 SER cc_start: 0.9119 (p) cc_final: 0.8683 (t) REVERT: Q 44 TYR cc_start: 0.9254 (m-80) cc_final: 0.9024 (m-80) REVERT: Q 50 ARG cc_start: 0.9444 (OUTLIER) cc_final: 0.9229 (mtt90) REVERT: Q 61 ILE cc_start: 0.9584 (mm) cc_final: 0.9296 (mm) REVERT: Q 75 TYR cc_start: 0.9253 (t80) cc_final: 0.8986 (t80) REVERT: Q 76 SER cc_start: 0.9386 (p) cc_final: 0.8843 (t) REVERT: R 2 TYR cc_start: 0.8812 (p90) cc_final: 0.8410 (p90) REVERT: R 6 GLN cc_start: 0.9024 (pm20) cc_final: 0.8476 (pm20) REVERT: R 10 LYS cc_start: 0.9362 (OUTLIER) cc_final: 0.8227 (mmtm) REVERT: R 23 GLU cc_start: 0.8872 (tp30) cc_final: 0.8102 (tp30) REVERT: R 24 LYS cc_start: 0.9521 (pttp) cc_final: 0.9041 (pttp) REVERT: R 53 PHE cc_start: 0.8358 (m-10) cc_final: 0.7981 (m-10) REVERT: R 60 LYS cc_start: 0.9390 (mmtp) cc_final: 0.9009 (mmtp) REVERT: R 74 ILE cc_start: 0.9505 (mp) cc_final: 0.8458 (mt) REVERT: R 77 PHE cc_start: 0.9143 (t80) cc_final: 0.8885 (t80) REVERT: R 79 ARG cc_start: 0.8746 (OUTLIER) cc_final: 0.8514 (ptm160) REVERT: R 87 GLN cc_start: 0.8969 (tt0) cc_final: 0.8250 (tm-30) REVERT: S 8 ARG cc_start: 0.9272 (mtp85) cc_final: 0.8853 (ptp-110) REVERT: S 25 ARG cc_start: 0.8601 (tpp80) cc_final: 0.8307 (tpp-160) REVERT: S 31 GLN cc_start: 0.9634 (pt0) cc_final: 0.9426 (pm20) REVERT: S 77 ASP cc_start: 0.8965 (p0) cc_final: 0.8560 (p0) REVERT: S 99 ARG cc_start: 0.8251 (mtm-85) cc_final: 0.8049 (mtm-85) REVERT: T 1 MET cc_start: 0.6003 (ptm) cc_final: 0.3310 (mpp) REVERT: T 4 GLU cc_start: 0.9015 (tp30) cc_final: 0.8759 (tp30) REVERT: T 11 LEU cc_start: 0.9190 (mp) cc_final: 0.8605 (tt) REVERT: T 12 ARG cc_start: 0.9048 (mmm160) cc_final: 0.8782 (mmm-85) REVERT: T 49 LYS cc_start: 0.9297 (tppt) cc_final: 0.8972 (tptp) REVERT: T 54 GLU cc_start: 0.8302 (pm20) cc_final: 0.7816 (pm20) REVERT: T 59 ASN cc_start: 0.7988 (OUTLIER) cc_final: 0.7602 (p0) REVERT: T 72 GLN cc_start: 0.9201 (pm20) cc_final: 0.8893 (pm20) REVERT: T 77 ARG cc_start: 0.9180 (mmm-85) cc_final: 0.8581 (mmm-85) REVERT: T 80 TRP cc_start: 0.9022 (p-90) cc_final: 0.8639 (p-90) REVERT: U 87 GLU cc_start: 0.8022 (mp0) cc_final: 0.7334 (mp0) REVERT: V 45 ASP cc_start: 0.9155 (m-30) cc_final: 0.8931 (t0) REVERT: V 50 MET cc_start: 0.9231 (mtp) cc_final: 0.8640 (mtp) REVERT: V 61 LEU cc_start: 0.9198 (OUTLIER) cc_final: 0.8808 (mm) REVERT: W 16 ARG cc_start: 0.9103 (mmt-90) cc_final: 0.8417 (mmt-90) REVERT: W 22 PHE cc_start: 0.9044 (m-80) cc_final: 0.8795 (m-80) REVERT: W 51 ARG cc_start: 0.8254 (ptm-80) cc_final: 0.7910 (ptm-80) REVERT: W 60 ASP cc_start: 0.9117 (m-30) cc_final: 0.8899 (m-30) REVERT: W 62 LYS cc_start: 0.9247 (OUTLIER) cc_final: 0.8525 (mtmm) REVERT: W 66 GLU cc_start: 0.8212 (tp30) cc_final: 0.7722 (tp30) REVERT: W 74 LYS cc_start: 0.9427 (mmtm) cc_final: 0.9139 (mmmt) REVERT: W 79 GLU cc_start: 0.8628 (mp0) cc_final: 0.8222 (tm-30) REVERT: X 5 GLN cc_start: 0.9327 (mm-40) cc_final: 0.8576 (mt0) REVERT: X 15 ASN cc_start: 0.8999 (m-40) cc_final: 0.8067 (t0) REVERT: X 22 ASN cc_start: 0.7997 (m110) cc_final: 0.7693 (m110) REVERT: X 25 LYS cc_start: 0.8985 (mttp) cc_final: 0.8469 (mtpp) REVERT: X 42 GLU cc_start: 0.9161 (tp30) cc_final: 0.8752 (tp30) REVERT: X 53 LYS cc_start: 0.9324 (ttpt) cc_final: 0.8869 (ttpp) REVERT: X 69 GLU cc_start: 0.9309 (mm-30) cc_final: 0.9097 (mm-30) REVERT: X 75 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8039 (mp0) REVERT: Y 1 MET cc_start: 0.9334 (mmm) cc_final: 0.9128 (tpt) REVERT: Y 4 LYS cc_start: 0.9494 (pptt) cc_final: 0.9209 (pptt) REVERT: Y 29 ARG cc_start: 0.9196 (ttp80) cc_final: 0.8764 (ttp80) REVERT: Y 30 MET cc_start: 0.9475 (tmm) cc_final: 0.9026 (ptm) REVERT: Y 31 GLN cc_start: 0.9172 (tp-100) cc_final: 0.8594 (tp-100) REVERT: Y 38 GLN cc_start: 0.9313 (tp40) cc_final: 0.8958 (tm-30) REVERT: Y 39 GLN cc_start: 0.8852 (mt0) cc_final: 0.8632 (mt0) REVERT: Y 45 GLN cc_start: 0.9228 (pt0) cc_final: 0.8858 (pt0) REVERT: Z 5 LYS cc_start: 0.9348 (mmmt) cc_final: 0.9063 (mmmt) REVERT: Z 13 ILE cc_start: 0.8170 (tt) cc_final: 0.7757 (tp) REVERT: Z 20 LYS cc_start: 0.9357 (mtmm) cc_final: 0.9135 (mtmm) REVERT: Z 38 GLU cc_start: 0.8681 (pp20) cc_final: 0.8142 (pp20) REVERT: Z 44 ARG cc_start: 0.9497 (mmm160) cc_final: 0.8973 (mmm160) REVERT: Z 53 MET cc_start: 0.9046 (ptt) cc_final: 0.8687 (ptm) REVERT: 0 3 GLN cc_start: 0.8187 (pt0) cc_final: 0.7727 (pt0) REVERT: 0 4 GLN cc_start: 0.9340 (mm-40) cc_final: 0.8751 (mm-40) REVERT: 0 9 ARG cc_start: 0.9130 (mtm180) cc_final: 0.8220 (mtt90) REVERT: 0 10 SER cc_start: 0.9626 (p) cc_final: 0.9159 (m) REVERT: 0 36 LYS cc_start: 0.9209 (mmmm) cc_final: 0.8849 (mmmt) REVERT: 0 47 TYR cc_start: 0.8913 (OUTLIER) cc_final: 0.8612 (m-10) REVERT: 1 6 GLU cc_start: 0.9169 (pt0) cc_final: 0.8749 (pm20) REVERT: 1 19 PHE cc_start: 0.8968 (p90) cc_final: 0.8708 (p90) REVERT: 1 24 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8741 (ptmm) REVERT: 1 35 LEU cc_start: 0.8805 (mm) cc_final: 0.7953 (tp) REVERT: 1 36 LYS cc_start: 0.9375 (tttt) cc_final: 0.9093 (ttpt) REVERT: 1 39 ASP cc_start: 0.9303 (t0) cc_final: 0.8960 (t0) REVERT: 1 45 HIS cc_start: 0.9260 (OUTLIER) cc_final: 0.8873 (m90) REVERT: 2 8 SER cc_start: 0.9380 (t) cc_final: 0.9039 (m) REVERT: 2 13 ASN cc_start: 0.9403 (m-40) cc_final: 0.8352 (t0) REVERT: 2 15 SER cc_start: 0.9485 (t) cc_final: 0.9246 (p) REVERT: 2 26 ASN cc_start: 0.9388 (m-40) cc_final: 0.8746 (m-40) REVERT: 2 29 GLN cc_start: 0.9335 (mm110) cc_final: 0.8929 (mt0) REVERT: 2 33 ARG cc_start: 0.9212 (mtm-85) cc_final: 0.8177 (mtm-85) REVERT: 3 5 THR cc_start: 0.8944 (m) cc_final: 0.8639 (p) REVERT: 3 22 LYS cc_start: 0.9326 (pttt) cc_final: 0.9027 (ptmt) REVERT: 3 39 ARG cc_start: 0.9381 (mtp180) cc_final: 0.9098 (mtm180) REVERT: 4 1 MET cc_start: 0.8599 (ptm) cc_final: 0.7371 (ttp) REVERT: 4 19 ARG cc_start: 0.9197 (mtt90) cc_final: 0.8958 (mtt180) REVERT: 4 34 LYS cc_start: 0.9239 (ttpt) cc_final: 0.8650 (ttpt) REVERT: 4 35 GLN cc_start: 0.9316 (OUTLIER) cc_final: 0.9083 (mp10) REVERT: 4 36 ARG cc_start: 0.8992 (mmm160) cc_final: 0.8719 (mmm-85) REVERT: 5 38 MET cc_start: 0.3073 (tpp) cc_final: 0.2701 (tpp) REVERT: b 8 MET cc_start: 0.8696 (ppp) cc_final: 0.8221 (ppp) REVERT: b 22 TRP cc_start: 0.8455 (p-90) cc_final: 0.8180 (p-90) REVERT: b 48 MET cc_start: 0.9204 (mmm) cc_final: 0.8990 (mmm) REVERT: b 95 TRP cc_start: 0.8439 (t60) cc_final: 0.7844 (t60) REVERT: b 99 MET cc_start: 0.9295 (ptp) cc_final: 0.8739 (ptp) REVERT: b 102 ASN cc_start: 0.8168 (t0) cc_final: 0.7946 (t0) REVERT: b 104 LYS cc_start: 0.9367 (mmmt) cc_final: 0.8785 (tppt) REVERT: b 108 GLN cc_start: 0.9207 (OUTLIER) cc_final: 0.8978 (mp10) REVERT: b 139 GLU cc_start: 0.9110 (tm-30) cc_final: 0.8870 (pp20) REVERT: b 140 LEU cc_start: 0.9511 (tt) cc_final: 0.9193 (tt) REVERT: b 146 SER cc_start: 0.9635 (t) cc_final: 0.9332 (p) REVERT: b 158 ASP cc_start: 0.9189 (m-30) cc_final: 0.8892 (m-30) REVERT: b 173 LYS cc_start: 0.9441 (tttt) cc_final: 0.9115 (tptt) REVERT: b 202 ASN cc_start: 0.8678 (OUTLIER) cc_final: 0.8168 (t0) REVERT: b 212 TYR cc_start: 0.8271 (m-80) cc_final: 0.7822 (m-80) REVERT: c 11 LEU cc_start: 0.9035 (mt) cc_final: 0.8658 (tt) REVERT: c 18 ASN cc_start: 0.8765 (m-40) cc_final: 0.8279 (p0) REVERT: c 66 THR cc_start: 0.9362 (m) cc_final: 0.8716 (p) REVERT: c 68 HIS cc_start: 0.8921 (m90) cc_final: 0.8365 (m90) REVERT: c 99 GLN cc_start: 0.6821 (tm-30) cc_final: 0.6138 (tm-30) REVERT: c 133 MET cc_start: 0.8998 (ttp) cc_final: 0.8780 (ptm) REVERT: c 151 GLU cc_start: 0.8063 (tp30) cc_final: 0.7762 (tp30) REVERT: c 182 ASP cc_start: 0.7992 (t0) cc_final: 0.7587 (t0) REVERT: c 184 ASN cc_start: 0.9098 (m-40) cc_final: 0.8651 (m110) REVERT: c 200 TRP cc_start: 0.9285 (m-90) cc_final: 0.8525 (m-90) REVERT: d 59 LYS cc_start: 0.9546 (ttpt) cc_final: 0.9301 (ttpp) REVERT: d 72 ARG cc_start: 0.9161 (ttp80) cc_final: 0.8950 (ttp80) REVERT: d 74 TYR cc_start: 0.8712 (m-80) cc_final: 0.8336 (m-80) REVERT: d 75 TYR cc_start: 0.9400 (t80) cc_final: 0.9102 (t80) REVERT: d 77 GLU cc_start: 0.9207 (tp30) cc_final: 0.8901 (tp30) REVERT: d 81 LEU cc_start: 0.9354 (OUTLIER) cc_final: 0.8869 (mt) REVERT: d 88 ASN cc_start: 0.9245 (m-40) cc_final: 0.8917 (m110) REVERT: d 104 MET cc_start: 0.8896 (mmt) cc_final: 0.8263 (mmt) REVERT: e 9 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7696 (tt0) REVERT: e 42 ASN cc_start: 0.9198 (t0) cc_final: 0.8722 (m110) REVERT: e 47 PHE cc_start: 0.8382 (p90) cc_final: 0.7984 (p90) REVERT: e 51 LYS cc_start: 0.8355 (ttpt) cc_final: 0.8082 (ttpt) REVERT: e 54 GLU cc_start: 0.8892 (tp30) cc_final: 0.8455 (tp30) REVERT: e 68 ARG cc_start: 0.9125 (ttp-110) cc_final: 0.8457 (ttp-110) REVERT: e 69 ASN cc_start: 0.9325 (m-40) cc_final: 0.8514 (t0) REVERT: e 85 LYS cc_start: 0.9366 (mptt) cc_final: 0.8861 (mtpt) REVERT: e 95 MET cc_start: 0.9185 (OUTLIER) cc_final: 0.8880 (ppp) REVERT: e 102 THR cc_start: 0.9263 (m) cc_final: 0.9002 (p) REVERT: e 122 VAL cc_start: 0.7520 (OUTLIER) cc_final: 0.7254 (m) REVERT: e 123 LEU cc_start: 0.9375 (mt) cc_final: 0.8976 (tt) REVERT: e 134 ASN cc_start: 0.8695 (t0) cc_final: 0.8278 (t0) REVERT: e 144 GLU cc_start: 0.9184 (tm-30) cc_final: 0.8863 (tm-30) REVERT: f 5 GLU cc_start: 0.7496 (mp0) cc_final: 0.6977 (mp0) REVERT: f 17 GLN cc_start: 0.9407 (OUTLIER) cc_final: 0.9161 (pp30) REVERT: f 21 MET cc_start: 0.9442 (mmm) cc_final: 0.8964 (mmm) REVERT: f 25 TYR cc_start: 0.9081 (m-10) cc_final: 0.8775 (m-80) REVERT: f 40 GLU cc_start: 0.8498 (OUTLIER) cc_final: 0.7130 (tm-30) REVERT: f 42 TRP cc_start: 0.6952 (OUTLIER) cc_final: 0.6623 (m-90) REVERT: f 56 LYS cc_start: 0.8637 (OUTLIER) cc_final: 0.7838 (tptt) REVERT: f 75 GLU cc_start: 0.9203 (tm-30) cc_final: 0.8784 (tm-30) REVERT: f 78 PHE cc_start: 0.9615 (m-80) cc_final: 0.9111 (m-80) REVERT: f 79 ARG cc_start: 0.8680 (ttm110) cc_final: 0.8022 (ttm110) REVERT: f 87 SER cc_start: 0.8951 (p) cc_final: 0.8484 (m) REVERT: f 88 MET cc_start: 0.7036 (tmm) cc_final: 0.6412 (tmm) REVERT: g 6 ILE cc_start: 0.8260 (pp) cc_final: 0.7749 (mt) REVERT: g 30 MET cc_start: 0.8967 (OUTLIER) cc_final: 0.8757 (tpp) REVERT: g 115 MET cc_start: 0.8997 (ttt) cc_final: 0.8446 (mtp) REVERT: g 147 ASN cc_start: 0.7802 (t0) cc_final: 0.7179 (t0) REVERT: h 4 ASP cc_start: 0.8626 (t0) cc_final: 0.8265 (t0) REVERT: h 8 ASP cc_start: 0.9192 (m-30) cc_final: 0.8794 (m-30) REVERT: h 9 MET cc_start: 0.9232 (tmm) cc_final: 0.8921 (tmm) REVERT: h 26 MET cc_start: 0.8638 (ptp) cc_final: 0.8301 (pmm) REVERT: h 41 GLU cc_start: 0.9116 (pp20) cc_final: 0.8896 (pp20) REVERT: h 44 PHE cc_start: 0.9333 (m-80) cc_final: 0.8790 (m-80) REVERT: h 85 TYR cc_start: 0.9066 (m-80) cc_final: 0.8380 (m-10) REVERT: h 87 ARG cc_start: 0.9238 (mmm-85) cc_final: 0.8407 (mmm-85) REVERT: h 110 MET cc_start: 0.9116 (OUTLIER) cc_final: 0.8825 (ppp) REVERT: i 29 ILE cc_start: 0.9440 (mm) cc_final: 0.9227 (mm) REVERT: i 102 PHE cc_start: 0.8372 (m-80) cc_final: 0.8058 (m-80) REVERT: i 119 LYS cc_start: 0.8911 (ttpp) cc_final: 0.8607 (ttpt) REVERT: i 122 ARG cc_start: 0.8846 (tpt170) cc_final: 0.8446 (ttt90) REVERT: j 16 ARG cc_start: 0.9413 (tpp80) cc_final: 0.9137 (tpp80) REVERT: j 31 ARG cc_start: 0.8253 (mmm160) cc_final: 0.7912 (mmm160) REVERT: j 42 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8639 (tp) REVERT: j 45 ARG cc_start: 0.8952 (mmm160) cc_final: 0.8640 (mmm160) REVERT: j 46 LYS cc_start: 0.9212 (mtmm) cc_final: 0.8571 (mtmm) REVERT: j 56 HIS cc_start: 0.8664 (t-90) cc_final: 0.8358 (t-90) REVERT: j 59 LYS cc_start: 0.8485 (OUTLIER) cc_final: 0.8262 (ttpt) REVERT: j 75 ASP cc_start: 0.8149 (OUTLIER) cc_final: 0.7595 (t70) REVERT: j 88 MET cc_start: 0.7155 (mmm) cc_final: 0.6816 (ttt) REVERT: j 97 ASP cc_start: 0.9253 (t0) cc_final: 0.9024 (t70) REVERT: k 12 ARG cc_start: 0.7920 (OUTLIER) cc_final: 0.6915 (pmm150) REVERT: k 30 ILE cc_start: 0.8996 (OUTLIER) cc_final: 0.8637 (pt) REVERT: k 60 PHE cc_start: 0.8538 (t80) cc_final: 0.8234 (t80) REVERT: k 63 GLN cc_start: 0.9081 (tm-30) cc_final: 0.8822 (pp30) REVERT: k 67 GLU cc_start: 0.8559 (mp0) cc_final: 0.8327 (mp0) REVERT: k 82 GLU cc_start: 0.9425 (mm-30) cc_final: 0.9167 (tp30) REVERT: k 93 GLU cc_start: 0.8478 (tm-30) cc_final: 0.8072 (tm-30) REVERT: l 71 HIS cc_start: 0.7765 (p90) cc_final: 0.7352 (p-80) REVERT: l 110 LYS cc_start: 0.9614 (mmtt) cc_final: 0.9083 (mmtm) REVERT: l 122 LYS cc_start: 0.8406 (tptm) cc_final: 0.8125 (tptm) REVERT: m 10 ASP cc_start: 0.9026 (t0) cc_final: 0.8802 (t0) REVERT: m 11 HIS cc_start: 0.9030 (t70) cc_final: 0.8206 (t-90) REVERT: m 74 MET cc_start: 0.9129 (ppp) cc_final: 0.8918 (ppp) REVERT: m 80 MET cc_start: 0.9139 (mtt) cc_final: 0.8580 (mmt) REVERT: m 85 TYR cc_start: 0.9185 (t80) cc_final: 0.8945 (t80) REVERT: n 65 ARG cc_start: 0.8871 (mtt180) cc_final: 0.8579 (mtp180) REVERT: n 77 PHE cc_start: 0.9032 (m-80) cc_final: 0.8524 (m-10) REVERT: n 92 GLU cc_start: 0.9393 (mm-30) cc_final: 0.8807 (mm-30) REVERT: o 17 ASP cc_start: 0.9067 (p0) cc_final: 0.8628 (p0) REVERT: o 53 ARG cc_start: 0.9001 (OUTLIER) cc_final: 0.8377 (ttm-80) REVERT: o 82 GLU cc_start: 0.9583 (mm-30) cc_final: 0.9206 (pp20) REVERT: p 1 MET cc_start: 0.8977 (tmm) cc_final: 0.8596 (tmm) REVERT: p 13 LYS cc_start: 0.9068 (mmtm) cc_final: 0.8716 (mmtt) REVERT: p 16 PHE cc_start: 0.8574 (t80) cc_final: 0.8274 (t80) REVERT: p 17 TYR cc_start: 0.7779 (m-80) cc_final: 0.7333 (m-80) REVERT: p 31 ARG cc_start: 0.8776 (ttp-170) cc_final: 0.8281 (ttp-170) REVERT: p 32 PHE cc_start: 0.9203 (p90) cc_final: 0.7829 (p90) REVERT: p 34 GLU cc_start: 0.8193 (pp20) cc_final: 0.7908 (pp20) REVERT: p 35 ARG cc_start: 0.9007 (tmm-80) cc_final: 0.8116 (ttt-90) REVERT: q 29 LYS cc_start: 0.9687 (ttmm) cc_final: 0.9356 (tptm) REVERT: q 42 LYS cc_start: 0.8788 (mtmm) cc_final: 0.8497 (mtmm) REVERT: q 71 SER cc_start: 0.9302 (m) cc_final: 0.9030 (t) REVERT: q 76 ARG cc_start: 0.9027 (ptt90) cc_final: 0.8746 (ppt90) REVERT: r 39 VAL cc_start: 0.9789 (t) cc_final: 0.9504 (m) REVERT: r 49 LYS cc_start: 0.9195 (pttm) cc_final: 0.8861 (tttt) REVERT: r 59 LYS cc_start: 0.9630 (OUTLIER) cc_final: 0.9341 (ptmt) REVERT: r 60 ARG cc_start: 0.9014 (mtp180) cc_final: 0.8396 (mmm-85) REVERT: s 9 PHE cc_start: 0.8464 (t80) cc_final: 0.7765 (t80) REVERT: s 27 LYS cc_start: 0.8416 (OUTLIER) cc_final: 0.8030 (mppt) REVERT: s 40 PHE cc_start: 0.7251 (OUTLIER) cc_final: 0.6398 (m-80) REVERT: s 43 MET cc_start: 0.8401 (mmm) cc_final: 0.8170 (mmm) REVERT: t 9 ARG cc_start: 0.8721 (mmt90) cc_final: 0.8265 (mpt-90) REVERT: t 14 GLU cc_start: 0.9500 (mm-30) cc_final: 0.9072 (mm-30) REVERT: t 58 ASP cc_start: 0.8040 (m-30) cc_final: 0.7503 (m-30) REVERT: u 18 PHE cc_start: 0.9103 (OUTLIER) cc_final: 0.8629 (t80) REVERT: u 44 ARG cc_start: 0.9016 (tpp-160) cc_final: 0.8395 (tpp-160) REVERT: u 46 ARG cc_start: 0.8915 (tpp80) cc_final: 0.8483 (tpp80) REVERT: v 123 GLU cc_start: 0.8983 (tp30) cc_final: 0.8695 (tp30) REVERT: v 133 ARG cc_start: 0.9493 (ttp80) cc_final: 0.9151 (ttp-110) REVERT: v 134 MET cc_start: 0.9331 (OUTLIER) cc_final: 0.8864 (tpt) REVERT: v 159 TYR cc_start: 0.9184 (m-80) cc_final: 0.8971 (m-80) REVERT: v 203 VAL cc_start: 0.9057 (t) cc_final: 0.8600 (m) REVERT: v 225 ASP cc_start: 0.7336 (m-30) cc_final: 0.6333 (p0) REVERT: v 238 ASN cc_start: 0.8303 (p0) cc_final: 0.7985 (p0) REVERT: v 260 GLU cc_start: 0.8667 (pm20) cc_final: 0.8150 (pm20) REVERT: v 287 GLN cc_start: 0.9347 (mt0) cc_final: 0.8963 (mm-40) REVERT: v 290 GLU cc_start: 0.9277 (mt-10) cc_final: 0.8703 (mp0) REVERT: v 307 ASN cc_start: 0.7480 (m-40) cc_final: 0.7205 (t0) REVERT: v 312 PHE cc_start: 0.9349 (m-10) cc_final: 0.9102 (m-10) REVERT: v 319 ASP cc_start: 0.9147 (m-30) cc_final: 0.8936 (m-30) REVERT: v 347 GLU cc_start: 0.9291 (tp30) cc_final: 0.9068 (tp30) REVERT: w 83 LEU cc_start: 0.9492 (mt) cc_final: 0.9263 (mt) REVERT: w 95 PHE cc_start: 0.7245 (m-10) cc_final: 0.7003 (m-10) REVERT: w 100 TYR cc_start: 0.8619 (m-80) cc_final: 0.8246 (m-80) REVERT: w 127 MET cc_start: 0.9170 (ttt) cc_final: 0.8663 (tpt) REVERT: w 150 ASP cc_start: 0.8797 (p0) cc_final: 0.8572 (p0) REVERT: w 171 TRP cc_start: 0.6102 (t-100) cc_final: 0.5270 (t-100) REVERT: w 270 ASP cc_start: 0.9282 (OUTLIER) cc_final: 0.8790 (p0) REVERT: w 294 ASP cc_start: 0.9142 (m-30) cc_final: 0.8818 (p0) REVERT: w 318 MET cc_start: 0.8526 (OUTLIER) cc_final: 0.8096 (mmp) REVERT: w 329 MET cc_start: 0.7750 (ptp) cc_final: 0.7299 (mtt) REVERT: w 346 LEU cc_start: 0.8640 (mm) cc_final: 0.8269 (tt) REVERT: w 360 TYR cc_start: 0.9175 (m-80) cc_final: 0.8804 (m-80) REVERT: w 384 MET cc_start: 0.8311 (mmt) cc_final: 0.7870 (mmt) REVERT: w 405 ASP cc_start: 0.6892 (m-30) cc_final: 0.6315 (t0) REVERT: w 418 GLN cc_start: 0.9041 (tm-30) cc_final: 0.8798 (pp30) REVERT: z 7 TYR cc_start: 0.8580 (t80) cc_final: 0.8158 (t80) REVERT: z 12 ARG cc_start: 0.8844 (ttp80) cc_final: 0.8384 (tmm-80) outliers start: 405 outliers final: 286 residues processed: 2234 average time/residue: 1.3377 time to fit residues: 5150.2087 Evaluate side-chains 2300 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 331 poor density : 1969 time to evaluate : 6.613 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 71 ASP Chi-restraints excluded: chain C residue 90 ILE Chi-restraints excluded: chain C residue 102 TYR Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 133 ASN Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 191 LEU Chi-restraints excluded: chain C residue 196 ASN Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 249 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 108 ASP Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 172 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 10 SER Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 75 SER Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain E residue 195 GLN Chi-restraints excluded: chain F residue 3 LEU Chi-restraints excluded: chain F residue 15 LEU Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 116 LEU Chi-restraints excluded: chain F residue 120 SER Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 155 ILE Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 55 ASP Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain G residue 131 VAL Chi-restraints excluded: chain G residue 146 ASP Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain H residue 12 LEU Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 73 ASN Chi-restraints excluded: chain H residue 132 PHE Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 118 MET Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 132 HIS Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 87 LEU Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 38 GLN Chi-restraints excluded: chain L residue 80 SER Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain L residue 128 THR Chi-restraints excluded: chain M residue 1 MET Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain M residue 105 MET Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 46 ARG Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 95 THR Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 27 VAL Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain P residue 46 VAL Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 101 GLU Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 50 ARG Chi-restraints excluded: chain Q residue 74 SER Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain Q residue 90 ASP Chi-restraints excluded: chain Q residue 106 THR Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain R residue 79 ARG Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 16 LYS Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 24 ILE Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 96 ILE Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain T residue 59 ASN Chi-restraints excluded: chain T residue 74 ILE Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 42 LYS Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 68 LYS Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 13 GLU Chi-restraints excluded: chain W residue 26 SER Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 67 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 3 VAL Chi-restraints excluded: chain X residue 24 THR Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 39 VAL Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain Z residue 4 ILE Chi-restraints excluded: chain 0 residue 14 MET Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 47 TYR Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 41 VAL Chi-restraints excluded: chain 1 residue 42 VAL Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 49 LYS Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 4 residue 13 ASN Chi-restraints excluded: chain 4 residue 35 GLN Chi-restraints excluded: chain 5 residue 85 SER Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 67 LEU Chi-restraints excluded: chain b residue 108 GLN Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 153 MET Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 193 ASP Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 160 GLU Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 190 THR Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 29 THR Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 98 ASP Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 HIS Chi-restraints excluded: chain d residue 199 ILE Chi-restraints excluded: chain e residue 9 GLU Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 28 ARG Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 116 VAL Chi-restraints excluded: chain e residue 122 VAL Chi-restraints excluded: chain e residue 145 ASN Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain f residue 13 ASP Chi-restraints excluded: chain f residue 17 GLN Chi-restraints excluded: chain f residue 40 GLU Chi-restraints excluded: chain f residue 42 TRP Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 56 LYS Chi-restraints excluded: chain f residue 85 ILE Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 19 SER Chi-restraints excluded: chain g residue 30 MET Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 100 MET Chi-restraints excluded: chain g residue 123 LEU Chi-restraints excluded: chain h residue 57 GLU Chi-restraints excluded: chain h residue 84 ILE Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 110 MET Chi-restraints excluded: chain i residue 30 ASN Chi-restraints excluded: chain i residue 34 LEU Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain i residue 62 LEU Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 42 LEU Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 59 LYS Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 75 ASP Chi-restraints excluded: chain j residue 76 ILE Chi-restraints excluded: chain k residue 12 ARG Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 95 THR Chi-restraints excluded: chain k residue 124 LYS Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 14 LYS Chi-restraints excluded: chain l residue 40 THR Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain m residue 88 LEU Chi-restraints excluded: chain n residue 20 PHE Chi-restraints excluded: chain n residue 22 LYS Chi-restraints excluded: chain n residue 26 LEU Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 14 PHE Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 53 ARG Chi-restraints excluded: chain o residue 55 LEU Chi-restraints excluded: chain o residue 58 MET Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 52 LEU Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 74 LEU Chi-restraints excluded: chain q residue 6 THR Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 50 ASN Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 59 LYS Chi-restraints excluded: chain s residue 13 HIS Chi-restraints excluded: chain s residue 27 LYS Chi-restraints excluded: chain s residue 32 THR Chi-restraints excluded: chain s residue 40 PHE Chi-restraints excluded: chain s residue 50 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 77 ARG Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 20 ASN Chi-restraints excluded: chain t residue 82 ILE Chi-restraints excluded: chain u residue 18 PHE Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 42 THR Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 108 GLU Chi-restraints excluded: chain v residue 115 VAL Chi-restraints excluded: chain v residue 119 THR Chi-restraints excluded: chain v residue 134 MET Chi-restraints excluded: chain v residue 140 GLU Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 169 ASP Chi-restraints excluded: chain v residue 187 VAL Chi-restraints excluded: chain v residue 197 HIS Chi-restraints excluded: chain v residue 199 SER Chi-restraints excluded: chain v residue 202 THR Chi-restraints excluded: chain v residue 206 MET Chi-restraints excluded: chain v residue 222 LEU Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 245 ARG Chi-restraints excluded: chain v residue 257 CYS Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 267 LYS Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 278 ILE Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 344 ILE Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 29 ILE Chi-restraints excluded: chain w residue 114 ASP Chi-restraints excluded: chain w residue 142 ASN Chi-restraints excluded: chain w residue 144 LEU Chi-restraints excluded: chain w residue 152 MET Chi-restraints excluded: chain w residue 187 LYS Chi-restraints excluded: chain w residue 201 ILE Chi-restraints excluded: chain w residue 215 LEU Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 270 ASP Chi-restraints excluded: chain w residue 274 GLU Chi-restraints excluded: chain w residue 313 ASP Chi-restraints excluded: chain w residue 318 MET Chi-restraints excluded: chain w residue 393 PHE Chi-restraints excluded: chain w residue 438 VAL Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1102 random chunks: chunk 1027 optimal weight: 6.9990 chunk 120 optimal weight: 20.0000 chunk 607 optimal weight: 0.1980 chunk 778 optimal weight: 20.0000 chunk 603 optimal weight: 0.6980 chunk 897 optimal weight: 6.9990 chunk 595 optimal weight: 7.9990 chunk 1062 optimal weight: 20.0000 chunk 664 optimal weight: 20.0000 chunk 647 optimal weight: 40.0000 chunk 490 optimal weight: 0.9980 overall best weight: 3.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 162 GLN C 196 ASN ** D 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 167 ASN ** F 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 82 ASN ** M 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 23 ASN O 19 GLN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN S 15 GLN ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 12 GLN ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 75 GLN ** Y 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 58 ASN ** 0 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 108 GLN ** b 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 99 ASN ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 55 HIS ** g 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 75 GLN ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 14 GLN ** k 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 4 ASN ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 20 ASN ** t 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 197 HIS w 8 GLN ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8650 moved from start: 0.6318 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.085 164156 Z= 0.174 Angle : 0.619 16.186 244652 Z= 0.314 Chirality : 0.034 0.478 31137 Planarity : 0.005 0.071 13786 Dihedral : 23.819 179.321 79813 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 21.09 Ramachandran Plot: Outliers : 0.28 % Allowed : 9.00 % Favored : 90.73 % Rotamer: Outliers : 6.51 % Allowed : 31.61 % Favored : 61.88 % 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: -1.83 (0.10), residues: 6535 helix: 0.05 (0.11), residues: 2032 sheet: -1.38 (0.15), residues: 1082 loop : -1.98 (0.10), residues: 3421 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP v 144 HIS 0.028 0.002 HIS v 197 PHE 0.043 0.002 PHE u 36 TYR 0.022 0.002 TYR Q 31 ARG 0.012 0.001 ARG m 28 *********************** 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 2394 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 2042 time to evaluate : 6.779 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 20 ASN cc_start: 0.9198 (t0) cc_final: 0.8532 (t0) REVERT: C 22 GLU cc_start: 0.9172 (mm-30) cc_final: 0.8821 (tm-30) REVERT: C 23 LEU cc_start: 0.9259 (mt) cc_final: 0.8860 (mt) REVERT: C 52 HIS cc_start: 0.7814 (m170) cc_final: 0.7454 (m90) REVERT: C 59 GLN cc_start: 0.9200 (pt0) cc_final: 0.8901 (pt0) REVERT: C 78 GLU cc_start: 0.8230 (tm-30) cc_final: 0.7942 (tm-30) REVERT: C 81 GLU cc_start: 0.7267 (mm-30) cc_final: 0.6999 (mm-30) REVERT: C 96 LYS cc_start: 0.9597 (tptt) cc_final: 0.9271 (tppt) REVERT: C 97 ASP cc_start: 0.8596 (p0) cc_final: 0.7460 (p0) REVERT: C 99 GLU cc_start: 0.7843 (pt0) cc_final: 0.7603 (pt0) REVERT: C 102 TYR cc_start: 0.8872 (OUTLIER) cc_final: 0.8338 (m-10) REVERT: C 113 ASP cc_start: 0.8690 (m-30) cc_final: 0.8384 (m-30) REVERT: C 129 LEU cc_start: 0.8831 (OUTLIER) cc_final: 0.8398 (mp) REVERT: C 172 THR cc_start: 0.9670 (m) cc_final: 0.9456 (p) REVERT: C 184 GLU cc_start: 0.9086 (pm20) cc_final: 0.8773 (pm20) REVERT: C 196 ASN cc_start: 0.9334 (OUTLIER) cc_final: 0.8856 (t0) REVERT: C 224 MET cc_start: 0.9187 (mtt) cc_final: 0.8906 (mtm) REVERT: C 239 PHE cc_start: 0.9392 (t80) cc_final: 0.9020 (t80) REVERT: C 242 HIS cc_start: 0.8661 (m90) cc_final: 0.8318 (m90) REVERT: D 11 MET cc_start: 0.9009 (ttp) cc_final: 0.8785 (tmm) REVERT: D 130 GLN cc_start: 0.8572 (mt0) cc_final: 0.8192 (mt0) REVERT: D 133 THR cc_start: 0.8808 (t) cc_final: 0.8324 (p) REVERT: D 169 ARG cc_start: 0.8914 (ttt180) cc_final: 0.8597 (ttt-90) REVERT: E 1 MET cc_start: 0.8679 (mmm) cc_final: 0.8096 (mtm) REVERT: E 19 PHE cc_start: 0.9336 (OUTLIER) cc_final: 0.8988 (t80) REVERT: E 22 ASP cc_start: 0.9479 (t0) cc_final: 0.9111 (t0) REVERT: E 60 TRP cc_start: 0.9634 (p90) cc_final: 0.9332 (p90) REVERT: E 90 GLN cc_start: 0.9161 (pp30) cc_final: 0.8737 (pp30) REVERT: E 109 LEU cc_start: 0.9647 (mp) cc_final: 0.9004 (tt) REVERT: E 181 ILE cc_start: 0.8836 (tp) cc_final: 0.8477 (tp) REVERT: E 188 MET cc_start: 0.9302 (tpp) cc_final: 0.8971 (tpp) REVERT: F 19 PHE cc_start: 0.8110 (m-80) cc_final: 0.7780 (m-10) REVERT: F 37 MET cc_start: 0.8767 (tmm) cc_final: 0.8418 (tmm) REVERT: F 49 LEU cc_start: 0.9302 (mt) cc_final: 0.9052 (mp) REVERT: F 127 TYR cc_start: 0.7326 (t80) cc_final: 0.6940 (t80) REVERT: F 151 LEU cc_start: 0.9632 (OUTLIER) cc_final: 0.9405 (pp) REVERT: G 47 ASN cc_start: 0.8792 (t0) cc_final: 0.8373 (t0) REVERT: G 74 MET cc_start: 0.9097 (tpp) cc_final: 0.8811 (tpp) REVERT: G 82 PHE cc_start: 0.7751 (m-80) cc_final: 0.6655 (m-80) REVERT: G 87 GLN cc_start: 0.9179 (mt0) cc_final: 0.8798 (mp10) REVERT: G 154 GLU cc_start: 0.8990 (tt0) cc_final: 0.8450 (pt0) REVERT: G 162 ARG cc_start: 0.8785 (ptp-170) cc_final: 0.8426 (ptm160) REVERT: G 163 TYR cc_start: 0.7460 (m-10) cc_final: 0.6947 (m-80) REVERT: G 169 ARG cc_start: 0.8619 (mtm180) cc_final: 0.8349 (mtm180) REVERT: G 174 LYS cc_start: 0.7300 (mtmt) cc_final: 0.6739 (mttp) REVERT: H 28 ASN cc_start: 0.8797 (m-40) cc_final: 0.8425 (m110) REVERT: H 60 GLU cc_start: 0.9319 (tp30) cc_final: 0.9041 (mm-30) REVERT: H 135 HIS cc_start: 0.7290 (t70) cc_final: 0.7042 (t-90) REVERT: I 58 ILE cc_start: 0.1685 (OUTLIER) cc_final: 0.1347 (pt) REVERT: I 94 LYS cc_start: 0.5590 (mtmm) cc_final: 0.5381 (mmtt) REVERT: I 99 LYS cc_start: 0.6212 (mppt) cc_final: 0.5995 (mmtm) REVERT: I 135 MET cc_start: -0.0945 (mpt) cc_final: -0.1487 (mtt) REVERT: J 15 TRP cc_start: 0.9172 (m100) cc_final: 0.8697 (m100) REVERT: J 31 GLU cc_start: 0.9314 (tp30) cc_final: 0.9030 (tp30) REVERT: J 34 ARG cc_start: 0.9027 (ttt-90) cc_final: 0.8596 (ttt-90) REVERT: J 52 ASP cc_start: 0.8246 (m-30) cc_final: 0.7841 (t0) REVERT: J 90 GLU cc_start: 0.9158 (pp20) cc_final: 0.8897 (pp20) REVERT: J 91 GLU cc_start: 0.9219 (mt-10) cc_final: 0.8728 (mp0) REVERT: J 98 GLU cc_start: 0.9373 (mp0) cc_final: 0.8420 (mp0) REVERT: J 102 GLU cc_start: 0.9334 (mt-10) cc_final: 0.8241 (mt-10) REVERT: J 108 MET cc_start: 0.8810 (mmm) cc_final: 0.8408 (mmm) REVERT: J 118 MET cc_start: 0.9093 (OUTLIER) cc_final: 0.8677 (ptp) REVERT: J 136 GLN cc_start: 0.8255 (mp10) cc_final: 0.7964 (mp10) REVERT: K 1 MET cc_start: 0.8915 (mmm) cc_final: 0.8545 (tpp) REVERT: K 7 MET cc_start: 0.8541 (tpp) cc_final: 0.8235 (tpp) REVERT: K 17 ARG cc_start: 0.8951 (tpp80) cc_final: 0.8517 (ttm110) REVERT: K 21 CYS cc_start: 0.9386 (t) cc_final: 0.8999 (t) REVERT: K 25 LEU cc_start: 0.8985 (mm) cc_final: 0.8599 (mm) REVERT: K 28 SER cc_start: 0.9224 (OUTLIER) cc_final: 0.8599 (m) REVERT: K 29 HIS cc_start: 0.8749 (m-70) cc_final: 0.8312 (m-70) REVERT: K 32 TYR cc_start: 0.8564 (OUTLIER) cc_final: 0.8158 (p90) REVERT: K 40 LYS cc_start: 0.9560 (tppp) cc_final: 0.8930 (tttt) REVERT: K 47 ILE cc_start: 0.9246 (mp) cc_final: 0.8703 (mp) REVERT: K 78 ARG cc_start: 0.9046 (mtm180) cc_final: 0.8819 (mtm180) REVERT: K 88 ASN cc_start: 0.9486 (t0) cc_final: 0.9070 (t0) REVERT: K 105 ARG cc_start: 0.8937 (mmm160) cc_final: 0.7876 (tpt90) REVERT: K 106 GLU cc_start: 0.8287 (mp0) cc_final: 0.8052 (mp0) REVERT: K 107 LEU cc_start: 0.9550 (tp) cc_final: 0.9317 (tp) REVERT: K 108 ARG cc_start: 0.9219 (ttt180) cc_final: 0.8892 (ttt180) REVERT: L 58 TYR cc_start: 0.7731 (p90) cc_final: 0.7459 (p90) REVERT: L 121 THR cc_start: 0.9513 (m) cc_final: 0.9288 (t) REVERT: L 135 ILE cc_start: 0.9381 (mt) cc_final: 0.9132 (tt) REVERT: L 136 GLU cc_start: 0.9485 (mt-10) cc_final: 0.9129 (mm-30) REVERT: M 31 PHE cc_start: 0.9380 (m-10) cc_final: 0.9096 (m-10) REVERT: M 47 GLU cc_start: 0.9412 (tm-30) cc_final: 0.8865 (tm-30) REVERT: M 51 ARG cc_start: 0.9168 (mmm160) cc_final: 0.8590 (mmm160) REVERT: M 65 ILE cc_start: 0.9360 (mp) cc_final: 0.8991 (mm) REVERT: M 88 ASN cc_start: 0.9401 (m-40) cc_final: 0.8567 (m110) REVERT: M 89 VAL cc_start: 0.9494 (t) cc_final: 0.9126 (p) REVERT: M 90 GLU cc_start: 0.8732 (mm-30) cc_final: 0.8462 (mm-30) REVERT: M 106 ASP cc_start: 0.8915 (t0) cc_final: 0.8661 (m-30) REVERT: M 110 GLU cc_start: 0.8242 (tm-30) cc_final: 0.7934 (tm-30) REVERT: N 24 MET cc_start: 0.9495 (ttp) cc_final: 0.9007 (tmm) REVERT: N 46 ARG cc_start: 0.8707 (OUTLIER) cc_final: 0.8008 (ttm-80) REVERT: N 49 GLU cc_start: 0.8592 (mm-30) cc_final: 0.7299 (mm-30) REVERT: N 78 LYS cc_start: 0.9527 (tppp) cc_final: 0.8972 (tptp) REVERT: N 82 GLU cc_start: 0.8709 (mp0) cc_final: 0.8453 (mp0) REVERT: N 94 TYR cc_start: 0.9135 (m-80) cc_final: 0.8646 (m-10) REVERT: N 106 ASP cc_start: 0.8464 (p0) cc_final: 0.7488 (p0) REVERT: N 110 MET cc_start: 0.8611 (mmm) cc_final: 0.7328 (mmm) REVERT: O 8 ILE cc_start: 0.9395 (mm) cc_final: 0.9179 (tp) REVERT: O 12 THR cc_start: 0.9527 (m) cc_final: 0.9286 (p) REVERT: O 16 ARG cc_start: 0.9437 (mmt-90) cc_final: 0.8928 (mmp80) REVERT: O 26 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8977 (mm) REVERT: O 83 LEU cc_start: 0.9522 (mt) cc_final: 0.9249 (pp) REVERT: O 98 GLN cc_start: 0.9223 (tp-100) cc_final: 0.8982 (mp10) REVERT: O 104 GLN cc_start: 0.9508 (tt0) cc_final: 0.9155 (tm-30) REVERT: P 4 ILE cc_start: 0.9626 (mm) cc_final: 0.9418 (tp) REVERT: P 10 GLU cc_start: 0.8847 (pt0) cc_final: 0.8386 (pt0) REVERT: P 28 LYS cc_start: 0.9467 (mtmm) cc_final: 0.8874 (mtmm) REVERT: P 46 VAL cc_start: 0.9477 (OUTLIER) cc_final: 0.9213 (m) REVERT: P 73 PHE cc_start: 0.9103 (m-10) cc_final: 0.8899 (m-10) REVERT: Q 10 ARG cc_start: 0.9148 (mmm160) cc_final: 0.8869 (mmm160) REVERT: Q 21 LYS cc_start: 0.9365 (ttmt) cc_final: 0.8758 (tptt) REVERT: Q 28 SER cc_start: 0.9130 (p) cc_final: 0.8728 (t) REVERT: Q 61 ILE cc_start: 0.9530 (mm) cc_final: 0.9225 (mm) REVERT: Q 75 TYR cc_start: 0.9182 (t80) cc_final: 0.8848 (t80) REVERT: Q 76 SER cc_start: 0.9397 (p) cc_final: 0.8856 (t) REVERT: R 6 GLN cc_start: 0.8957 (pm20) cc_final: 0.8447 (pm20) REVERT: R 23 GLU cc_start: 0.8889 (tp30) cc_final: 0.8175 (tp30) REVERT: R 24 LYS cc_start: 0.9511 (pttp) cc_final: 0.9116 (pttp) REVERT: R 37 GLU cc_start: 0.9190 (mp0) cc_final: 0.8887 (mp0) REVERT: R 40 MET cc_start: 0.8344 (tpp) cc_final: 0.8045 (tpp) REVERT: R 53 PHE cc_start: 0.8242 (m-10) cc_final: 0.7883 (m-80) REVERT: R 60 LYS cc_start: 0.9373 (mmtp) cc_final: 0.8983 (mmtp) REVERT: S 8 ARG cc_start: 0.9258 (mtp85) cc_final: 0.8856 (ptp-110) REVERT: S 25 ARG cc_start: 0.8517 (tpp80) cc_final: 0.8253 (tpp-160) REVERT: S 77 ASP cc_start: 0.8914 (p0) cc_final: 0.8481 (p0) REVERT: S 99 ARG cc_start: 0.8293 (mtm-85) cc_final: 0.8041 (mtm-85) REVERT: T 1 MET cc_start: 0.6184 (ptm) cc_final: 0.3477 (mpp) REVERT: T 4 GLU cc_start: 0.9123 (tp30) cc_final: 0.8606 (tp30) REVERT: T 6 ARG cc_start: 0.8660 (mtp85) cc_final: 0.8186 (ttp-170) REVERT: T 11 LEU cc_start: 0.9178 (mp) cc_final: 0.8839 (mt) REVERT: T 12 ARG cc_start: 0.9043 (mmm160) cc_final: 0.8575 (mmm-85) REVERT: T 54 GLU cc_start: 0.8297 (pm20) cc_final: 0.7840 (pm20) REVERT: T 72 GLN cc_start: 0.9205 (pm20) cc_final: 0.8947 (pm20) REVERT: T 80 TRP cc_start: 0.8895 (p-90) cc_final: 0.8521 (p-90) REVERT: U 42 LYS cc_start: 0.7882 (OUTLIER) cc_final: 0.7633 (mtmm) REVERT: U 87 GLU cc_start: 0.8065 (mp0) cc_final: 0.7452 (mp0) REVERT: V 50 MET cc_start: 0.9270 (mtp) cc_final: 0.8711 (mtp) REVERT: V 61 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8835 (mm) REVERT: W 12 SER cc_start: 0.8180 (m) cc_final: 0.7642 (t) REVERT: W 22 PHE cc_start: 0.9007 (m-80) cc_final: 0.8784 (m-80) REVERT: W 40 LYS cc_start: 0.9557 (mttp) cc_final: 0.9177 (mmtm) REVERT: W 51 ARG cc_start: 0.8138 (ptm-80) cc_final: 0.7831 (ptm-80) REVERT: W 60 ASP cc_start: 0.9197 (m-30) cc_final: 0.8997 (m-30) REVERT: W 62 LYS cc_start: 0.9236 (OUTLIER) cc_final: 0.8591 (mtmm) REVERT: W 66 GLU cc_start: 0.8231 (tp30) cc_final: 0.7820 (tp30) REVERT: W 79 GLU cc_start: 0.8595 (mp0) cc_final: 0.8172 (tm-30) REVERT: X 5 GLN cc_start: 0.9306 (mm-40) cc_final: 0.8598 (mt0) REVERT: X 15 ASN cc_start: 0.8951 (m-40) cc_final: 0.8094 (t0) REVERT: X 22 ASN cc_start: 0.7969 (m110) cc_final: 0.7682 (m110) REVERT: X 25 LYS cc_start: 0.8920 (mttp) cc_final: 0.8461 (mtpp) REVERT: X 42 GLU cc_start: 0.9173 (tp30) cc_final: 0.8770 (tp30) REVERT: X 53 LYS cc_start: 0.9240 (ttpt) cc_final: 0.8724 (ttpp) REVERT: X 69 GLU cc_start: 0.9327 (mm-30) cc_final: 0.9082 (mm-30) REVERT: X 75 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8055 (mp0) REVERT: Y 4 LYS cc_start: 0.9480 (pptt) cc_final: 0.9147 (pptt) REVERT: Y 18 LEU cc_start: 0.9521 (OUTLIER) cc_final: 0.9204 (pp) REVERT: Y 29 ARG cc_start: 0.9166 (ttp80) cc_final: 0.8774 (ttp80) REVERT: Y 31 GLN cc_start: 0.9192 (tp-100) cc_final: 0.8819 (tp-100) REVERT: Y 38 GLN cc_start: 0.9221 (tp40) cc_final: 0.8883 (tm-30) REVERT: Y 45 GLN cc_start: 0.9243 (pt0) cc_final: 0.8860 (pt0) REVERT: Z 10 ARG cc_start: 0.9526 (tpp80) cc_final: 0.9313 (tpp80) REVERT: Z 20 LYS cc_start: 0.9328 (mtmm) cc_final: 0.9105 (mtmm) REVERT: Z 38 GLU cc_start: 0.8747 (pp20) cc_final: 0.8193 (pp20) REVERT: Z 39 ASP cc_start: 0.9270 (t0) cc_final: 0.9067 (t0) REVERT: Z 44 ARG cc_start: 0.9547 (mmm160) cc_final: 0.8947 (mmm160) REVERT: Z 53 MET cc_start: 0.9005 (ptt) cc_final: 0.8639 (ptm) REVERT: 0 3 GLN cc_start: 0.8092 (pt0) cc_final: 0.7666 (pt0) REVERT: 0 4 GLN cc_start: 0.9335 (mm-40) cc_final: 0.8743 (mm-40) REVERT: 0 9 ARG cc_start: 0.9096 (mtm180) cc_final: 0.8304 (mtt90) REVERT: 0 16 ARG cc_start: 0.9348 (mtt90) cc_final: 0.8252 (mtm-85) REVERT: 0 19 ASP cc_start: 0.8875 (m-30) cc_final: 0.8555 (p0) REVERT: 0 36 LYS cc_start: 0.9212 (mmmm) cc_final: 0.8860 (mmmt) REVERT: 0 47 TYR cc_start: 0.8808 (OUTLIER) cc_final: 0.8495 (m-10) REVERT: 1 6 GLU cc_start: 0.9191 (pt0) cc_final: 0.8804 (pm20) REVERT: 1 19 PHE cc_start: 0.8972 (p90) cc_final: 0.8764 (p90) REVERT: 1 35 LEU cc_start: 0.8726 (mm) cc_final: 0.7890 (tp) REVERT: 1 36 LYS cc_start: 0.9352 (tttt) cc_final: 0.9053 (ttpt) REVERT: 1 39 ASP cc_start: 0.9261 (t0) cc_final: 0.8846 (t0) REVERT: 1 45 HIS cc_start: 0.9180 (OUTLIER) cc_final: 0.8827 (m90) REVERT: 2 2 LYS cc_start: 0.9195 (ttpt) cc_final: 0.8832 (ttpp) REVERT: 2 8 SER cc_start: 0.9335 (t) cc_final: 0.8979 (m) REVERT: 2 13 ASN cc_start: 0.9398 (m-40) cc_final: 0.8364 (t0) REVERT: 2 15 SER cc_start: 0.9471 (t) cc_final: 0.9212 (p) REVERT: 2 26 ASN cc_start: 0.9398 (m-40) cc_final: 0.8930 (m-40) REVERT: 2 29 GLN cc_start: 0.9280 (mm110) cc_final: 0.9021 (mt0) REVERT: 3 22 LYS cc_start: 0.9317 (pttt) cc_final: 0.9039 (ptmt) REVERT: 3 29 ARG cc_start: 0.8555 (mmt90) cc_final: 0.8331 (mmt90) REVERT: 4 1 MET cc_start: 0.8578 (ptm) cc_final: 0.7485 (ttp) REVERT: 4 34 LYS cc_start: 0.9247 (ttpt) cc_final: 0.8560 (ttpt) REVERT: 4 36 ARG cc_start: 0.8961 (mmm160) cc_final: 0.8676 (mmm-85) REVERT: 5 38 MET cc_start: 0.3189 (tpp) cc_final: 0.2923 (tpp) REVERT: b 22 TRP cc_start: 0.8567 (p-90) cc_final: 0.8278 (p-90) REVERT: b 26 MET cc_start: 0.9195 (ptm) cc_final: 0.8473 (ptm) REVERT: b 29 PHE cc_start: 0.9141 (m-80) cc_final: 0.8592 (m-80) REVERT: b 48 MET cc_start: 0.9191 (mmm) cc_final: 0.8990 (mmm) REVERT: b 95 TRP cc_start: 0.8443 (t60) cc_final: 0.7936 (t60) REVERT: b 99 MET cc_start: 0.9360 (ptp) cc_final: 0.8776 (ptp) REVERT: b 146 SER cc_start: 0.9650 (t) cc_final: 0.9370 (p) REVERT: b 158 ASP cc_start: 0.9166 (m-30) cc_final: 0.8878 (m-30) REVERT: b 173 LYS cc_start: 0.9386 (tttt) cc_final: 0.9055 (tptt) REVERT: b 197 PHE cc_start: 0.8824 (m-80) cc_final: 0.8425 (m-80) REVERT: b 202 ASN cc_start: 0.8746 (OUTLIER) cc_final: 0.8060 (t0) REVERT: b 212 TYR cc_start: 0.8184 (m-80) cc_final: 0.7736 (m-80) REVERT: c 18 ASN cc_start: 0.8759 (m-40) cc_final: 0.8218 (p0) REVERT: c 66 THR cc_start: 0.9354 (m) cc_final: 0.8691 (p) REVERT: c 68 HIS cc_start: 0.8907 (m90) cc_final: 0.8394 (m90) REVERT: c 182 ASP cc_start: 0.8007 (t0) cc_final: 0.7594 (t0) REVERT: c 184 ASN cc_start: 0.9089 (m-40) cc_final: 0.8613 (m110) REVERT: c 200 TRP cc_start: 0.9230 (m-90) cc_final: 0.8422 (m-90) REVERT: c 202 PHE cc_start: 0.8553 (t80) cc_final: 0.7940 (t80) REVERT: d 59 LYS cc_start: 0.9519 (ttpt) cc_final: 0.9256 (ttpp) REVERT: d 64 TYR cc_start: 0.9017 (m-10) cc_final: 0.8800 (m-10) REVERT: d 72 ARG cc_start: 0.9214 (ttp80) cc_final: 0.8914 (ttp80) REVERT: d 74 TYR cc_start: 0.8664 (m-80) cc_final: 0.8367 (m-80) REVERT: d 75 TYR cc_start: 0.9403 (t80) cc_final: 0.9131 (t80) REVERT: d 77 GLU cc_start: 0.9184 (tp30) cc_final: 0.8866 (tp30) REVERT: d 81 LEU cc_start: 0.9301 (OUTLIER) cc_final: 0.8749 (mt) REVERT: d 88 ASN cc_start: 0.9200 (m-40) cc_final: 0.8901 (m110) REVERT: d 104 MET cc_start: 0.8886 (mmt) cc_final: 0.8379 (mmm) REVERT: d 144 ILE cc_start: 0.9061 (mp) cc_final: 0.8813 (pt) REVERT: e 23 THR cc_start: 0.8745 (OUTLIER) cc_final: 0.8176 (p) REVERT: e 42 ASN cc_start: 0.9210 (t0) cc_final: 0.8849 (m110) REVERT: e 47 PHE cc_start: 0.8235 (p90) cc_final: 0.7893 (p90) REVERT: e 54 GLU cc_start: 0.8900 (tp30) cc_final: 0.8486 (tp30) REVERT: e 64 GLU cc_start: 0.8762 (tp30) cc_final: 0.8170 (tp30) REVERT: e 68 ARG cc_start: 0.9071 (ttp-110) cc_final: 0.8365 (ttp-110) REVERT: e 69 ASN cc_start: 0.9322 (m-40) cc_final: 0.8554 (t0) REVERT: e 85 LYS cc_start: 0.9285 (mptt) cc_final: 0.8752 (mtpt) REVERT: e 95 MET cc_start: 0.9164 (OUTLIER) cc_final: 0.8914 (ppp) REVERT: e 102 THR cc_start: 0.9241 (m) cc_final: 0.9016 (p) REVERT: e 116 VAL cc_start: 0.8914 (OUTLIER) cc_final: 0.8700 (p) REVERT: e 122 VAL cc_start: 0.7496 (OUTLIER) cc_final: 0.7261 (m) REVERT: e 123 LEU cc_start: 0.9370 (mt) cc_final: 0.9028 (tt) REVERT: e 134 ASN cc_start: 0.8720 (t0) cc_final: 0.8094 (t0) REVERT: f 9 MET cc_start: 0.8082 (tmm) cc_final: 0.7660 (tmm) REVERT: f 14 GLN cc_start: 0.8955 (mp10) cc_final: 0.8724 (mp10) REVERT: f 25 TYR cc_start: 0.9041 (m-10) cc_final: 0.8646 (m-80) REVERT: f 40 GLU cc_start: 0.8454 (OUTLIER) cc_final: 0.7776 (tm-30) REVERT: f 75 GLU cc_start: 0.9167 (tm-30) cc_final: 0.8454 (tm-30) REVERT: f 79 ARG cc_start: 0.8705 (ttm110) cc_final: 0.8044 (ttm110) REVERT: f 87 SER cc_start: 0.8865 (p) cc_final: 0.8306 (m) REVERT: f 90 MET cc_start: 0.7596 (mtm) cc_final: 0.6872 (mtm) REVERT: g 6 ILE cc_start: 0.8250 (OUTLIER) cc_final: 0.7731 (mt) REVERT: g 30 MET cc_start: 0.9021 (OUTLIER) cc_final: 0.8806 (tpt) REVERT: g 32 ASP cc_start: 0.8561 (m-30) cc_final: 0.8148 (t0) REVERT: g 102 TRP cc_start: 0.9041 (m100) cc_final: 0.8452 (m100) REVERT: g 115 MET cc_start: 0.8996 (ttt) cc_final: 0.8434 (mtp) REVERT: g 147 ASN cc_start: 0.7846 (t0) cc_final: 0.7238 (t0) REVERT: h 4 ASP cc_start: 0.8658 (t0) cc_final: 0.8304 (t0) REVERT: h 8 ASP cc_start: 0.9205 (m-30) cc_final: 0.8729 (m-30) REVERT: h 9 MET cc_start: 0.9205 (tmm) cc_final: 0.8894 (tmm) REVERT: h 41 GLU cc_start: 0.9135 (pp20) cc_final: 0.8932 (pp20) REVERT: h 85 TYR cc_start: 0.8912 (m-80) cc_final: 0.8208 (m-10) REVERT: h 87 ARG cc_start: 0.9181 (mmm-85) cc_final: 0.8351 (mmm-85) REVERT: h 110 MET cc_start: 0.9058 (OUTLIER) cc_final: 0.8778 (ppp) REVERT: i 28 VAL cc_start: 0.8811 (t) cc_final: 0.8602 (m) REVERT: i 29 ILE cc_start: 0.9430 (mm) cc_final: 0.9220 (mm) REVERT: i 102 PHE cc_start: 0.8333 (m-80) cc_final: 0.8015 (m-80) REVERT: i 119 LYS cc_start: 0.8793 (ttpp) cc_final: 0.8542 (ttpt) REVERT: j 16 ARG cc_start: 0.9429 (tpp80) cc_final: 0.9135 (tpp80) REVERT: j 31 ARG cc_start: 0.8153 (mmm160) cc_final: 0.7837 (mmm160) REVERT: j 42 LEU cc_start: 0.8960 (OUTLIER) cc_final: 0.8644 (tp) REVERT: j 45 ARG cc_start: 0.8924 (mmm160) cc_final: 0.8665 (mmm160) REVERT: j 46 LYS cc_start: 0.9173 (mtmm) cc_final: 0.8483 (mtmm) REVERT: j 56 HIS cc_start: 0.8616 (OUTLIER) cc_final: 0.8291 (t-90) REVERT: j 75 ASP cc_start: 0.8175 (OUTLIER) cc_final: 0.7612 (t70) REVERT: j 88 MET cc_start: 0.7180 (mmm) cc_final: 0.6790 (ttt) REVERT: k 30 ILE cc_start: 0.8979 (OUTLIER) cc_final: 0.8627 (pt) REVERT: k 60 PHE cc_start: 0.8522 (t80) cc_final: 0.8229 (t80) REVERT: k 63 GLN cc_start: 0.9036 (tm-30) cc_final: 0.8748 (pp30) REVERT: k 67 GLU cc_start: 0.8487 (mp0) cc_final: 0.8215 (mp0) REVERT: k 82 GLU cc_start: 0.9319 (mm-30) cc_final: 0.9103 (tp30) REVERT: k 93 GLU cc_start: 0.8439 (tm-30) cc_final: 0.7989 (tm-30) REVERT: l 71 HIS cc_start: 0.7926 (p90) cc_final: 0.7347 (p-80) REVERT: l 110 LYS cc_start: 0.9533 (mmtt) cc_final: 0.8968 (mmtm) REVERT: l 120 ARG cc_start: 0.9009 (OUTLIER) cc_final: 0.7980 (ttt90) REVERT: l 122 LYS cc_start: 0.8490 (tptm) cc_final: 0.8207 (tptm) REVERT: m 10 ASP cc_start: 0.8981 (t0) cc_final: 0.8640 (m-30) REVERT: m 11 HIS cc_start: 0.9019 (t70) cc_final: 0.8053 (t-90) REVERT: m 74 MET cc_start: 0.9127 (ppp) cc_final: 0.8908 (ppp) REVERT: m 80 MET cc_start: 0.9172 (mtt) cc_final: 0.8516 (mmt) REVERT: n 65 ARG cc_start: 0.8848 (mtt180) cc_final: 0.8532 (mtp180) REVERT: n 77 PHE cc_start: 0.8974 (m-80) cc_final: 0.8354 (m-10) REVERT: n 81 ARG cc_start: 0.8445 (OUTLIER) cc_final: 0.8240 (ptt90) REVERT: n 92 GLU cc_start: 0.9365 (mm-30) cc_final: 0.8836 (mm-30) REVERT: o 17 ASP cc_start: 0.9105 (p0) cc_final: 0.8720 (p0) REVERT: o 53 ARG cc_start: 0.8938 (OUTLIER) cc_final: 0.8203 (ttm-80) REVERT: o 82 GLU cc_start: 0.9567 (mm-30) cc_final: 0.9186 (pp20) REVERT: p 1 MET cc_start: 0.9065 (tmm) cc_final: 0.8655 (tmm) REVERT: p 13 LYS cc_start: 0.9054 (mmtm) cc_final: 0.8732 (mmtt) REVERT: p 16 PHE cc_start: 0.8519 (t80) cc_final: 0.8241 (t80) REVERT: p 17 TYR cc_start: 0.7834 (m-80) cc_final: 0.7445 (m-80) REVERT: p 31 ARG cc_start: 0.8794 (ttp-170) cc_final: 0.8262 (ttp-170) REVERT: p 32 PHE cc_start: 0.9182 (p90) cc_final: 0.7730 (p90) REVERT: p 35 ARG cc_start: 0.8952 (tmm-80) cc_final: 0.8268 (ttt-90) REVERT: q 29 LYS cc_start: 0.9654 (ttmm) cc_final: 0.9333 (tptm) REVERT: q 42 LYS cc_start: 0.8731 (mtmm) cc_final: 0.8492 (mtmm) REVERT: q 49 ASN cc_start: 0.9274 (p0) cc_final: 0.9061 (p0) REVERT: q 71 SER cc_start: 0.9323 (m) cc_final: 0.9064 (t) REVERT: q 76 ARG cc_start: 0.8957 (ptt90) cc_final: 0.8731 (ppt90) REVERT: r 34 GLU cc_start: 0.9136 (tp30) cc_final: 0.8926 (tm-30) REVERT: r 37 LYS cc_start: 0.9227 (mmmt) cc_final: 0.8969 (mmmt) REVERT: r 39 VAL cc_start: 0.9801 (t) cc_final: 0.9554 (m) REVERT: r 49 LYS cc_start: 0.9132 (pttm) cc_final: 0.8786 (tttt) REVERT: r 56 ARG cc_start: 0.8812 (OUTLIER) cc_final: 0.8292 (ttm-80) REVERT: r 59 LYS cc_start: 0.9645 (OUTLIER) cc_final: 0.9355 (ptmt) REVERT: r 60 ARG cc_start: 0.9057 (mtp180) cc_final: 0.8243 (tpp80) REVERT: s 23 GLU cc_start: 0.8370 (pt0) cc_final: 0.8063 (pt0) REVERT: s 27 LYS cc_start: 0.8382 (OUTLIER) cc_final: 0.8045 (mppt) REVERT: s 40 PHE cc_start: 0.7229 (OUTLIER) cc_final: 0.6374 (m-80) REVERT: s 43 MET cc_start: 0.8309 (mmm) cc_final: 0.8093 (mmm) REVERT: t 9 ARG cc_start: 0.8795 (mmt90) cc_final: 0.8326 (mpt-90) REVERT: t 14 GLU cc_start: 0.9460 (mm-30) cc_final: 0.8998 (mm-30) REVERT: t 58 ASP cc_start: 0.7962 (m-30) cc_final: 0.7427 (m-30) REVERT: t 69 ASN cc_start: 0.9222 (m110) cc_final: 0.8807 (m-40) REVERT: u 6 ARG cc_start: 0.7486 (tpt90) cc_final: 0.6858 (tpt90) REVERT: u 46 ARG cc_start: 0.8897 (tpp80) cc_final: 0.8421 (tpp80) REVERT: v 133 ARG cc_start: 0.9495 (ttp80) cc_final: 0.9238 (ttp-110) REVERT: v 134 MET cc_start: 0.9285 (OUTLIER) cc_final: 0.8854 (tpt) REVERT: v 144 TRP cc_start: 0.8927 (m-10) cc_final: 0.7774 (m-10) REVERT: v 159 TYR cc_start: 0.9122 (m-80) cc_final: 0.8907 (m-80) REVERT: v 203 VAL cc_start: 0.9010 (t) cc_final: 0.8688 (m) REVERT: v 225 ASP cc_start: 0.7390 (m-30) cc_final: 0.6437 (p0) REVERT: v 244 ILE cc_start: 0.7891 (pt) cc_final: 0.7629 (pt) REVERT: v 260 GLU cc_start: 0.8654 (pm20) cc_final: 0.7451 (pm20) REVERT: v 261 ARG cc_start: 0.9112 (tpp80) cc_final: 0.8210 (mmt90) REVERT: v 287 GLN cc_start: 0.9328 (mt0) cc_final: 0.8924 (mm-40) REVERT: v 290 GLU cc_start: 0.9261 (mt-10) cc_final: 0.8690 (mp0) REVERT: v 307 ASN cc_start: 0.7459 (m-40) cc_final: 0.7106 (t0) REVERT: v 312 PHE cc_start: 0.9377 (m-10) cc_final: 0.9135 (m-10) REVERT: v 319 ASP cc_start: 0.9074 (m-30) cc_final: 0.8828 (m-30) REVERT: w 83 LEU cc_start: 0.9528 (mt) cc_final: 0.9182 (mt) REVERT: w 100 TYR cc_start: 0.8639 (m-80) cc_final: 0.8226 (m-80) REVERT: w 127 MET cc_start: 0.9163 (ttt) cc_final: 0.8663 (tpt) REVERT: w 243 LYS cc_start: 0.8167 (mmtt) cc_final: 0.7857 (mmpt) REVERT: w 294 ASP cc_start: 0.9153 (m-30) cc_final: 0.8831 (p0) REVERT: w 302 LYS cc_start: 0.8742 (pttp) cc_final: 0.8439 (tmmt) REVERT: w 318 MET cc_start: 0.8560 (OUTLIER) cc_final: 0.8168 (mmp) REVERT: w 329 MET cc_start: 0.7882 (ptp) cc_final: 0.7312 (mtt) REVERT: w 346 LEU cc_start: 0.8650 (mm) cc_final: 0.8146 (mm) REVERT: w 360 TYR cc_start: 0.9177 (m-80) cc_final: 0.8830 (m-80) REVERT: w 384 MET cc_start: 0.8312 (mmt) cc_final: 0.7856 (mmt) REVERT: w 405 ASP cc_start: 0.6619 (m-30) cc_final: 0.6117 (t0) REVERT: w 418 GLN cc_start: 0.9019 (tm-30) cc_final: 0.8776 (pp30) REVERT: w 428 PHE cc_start: 0.8403 (m-80) cc_final: 0.8169 (m-80) REVERT: w 496 ASP cc_start: 0.8057 (m-30) cc_final: 0.7751 (m-30) outliers start: 352 outliers final: 259 residues processed: 2191 average time/residue: 1.4077 time to fit residues: 5343.2090 Evaluate side-chains 2269 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 1969 time to evaluate : 6.668 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 71 ASP Chi-restraints excluded: chain C residue 102 TYR Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 196 ASN Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 49 GLN Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 86 GLU Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 10 SER Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 84 THR Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain F residue 15 LEU Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 120 SER Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain F residue 155 ILE Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 55 ASP Chi-restraints excluded: chain G residue 131 VAL Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 150 TYR Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 73 ASN Chi-restraints excluded: chain I residue 58 ILE Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 118 MET Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 132 HIS Chi-restraints excluded: chain J residue 139 VAL Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 28 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 87 LEU Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 80 SER Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain L residue 128 THR Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 105 MET Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 46 ARG Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 95 THR Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain N residue 117 ASP Chi-restraints excluded: chain O residue 26 LEU 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 67 ASN Chi-restraints excluded: chain P residue 12 MET Chi-restraints excluded: chain P residue 46 VAL Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain Q residue 90 ASP Chi-restraints excluded: chain R residue 39 LEU Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 16 LYS Chi-restraints excluded: chain S residue 24 ILE Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 69 LEU Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain T residue 27 SER Chi-restraints excluded: chain T residue 74 ILE Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 42 LYS Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 62 THR Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 13 GLU Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 58 LYS Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 67 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 24 THR Chi-restraints excluded: chain X residue 34 SER Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain Y residue 13 GLU Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain 0 residue 14 MET Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 47 TYR Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 41 VAL Chi-restraints excluded: chain 1 residue 42 VAL Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 49 LYS Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 4 residue 13 ASN Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain 5 residue 5 LEU Chi-restraints excluded: chain 5 residue 82 ILE Chi-restraints excluded: chain 5 residue 85 SER Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 67 LEU Chi-restraints excluded: chain b residue 109 SER Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 153 MET Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 193 ASP Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 119 ILE Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 190 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 29 THR Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 98 ASP Chi-restraints excluded: chain d residue 143 SER Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 HIS Chi-restraints excluded: chain d residue 199 ILE Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 25 LYS Chi-restraints excluded: chain e residue 28 ARG Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 116 VAL Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 122 VAL Chi-restraints excluded: chain f residue 40 GLU Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain g residue 6 ILE Chi-restraints excluded: chain g residue 19 SER Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 30 MET Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 110 MET Chi-restraints excluded: chain i residue 30 ASN Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 56 MET Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain i residue 62 LEU Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 127 SER Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 42 LEU Chi-restraints excluded: chain j residue 56 HIS Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 59 LYS Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 75 ASP Chi-restraints excluded: chain j residue 76 ILE Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 95 THR Chi-restraints excluded: chain k residue 115 ILE Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 14 LYS Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain l residue 120 ARG Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 56 ARG Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain n residue 20 PHE Chi-restraints excluded: chain n residue 22 LYS Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 81 ARG Chi-restraints excluded: chain o residue 14 PHE Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 53 ARG Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 58 MET Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 21 VAL Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 74 LEU Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 56 ARG Chi-restraints excluded: chain r residue 59 LYS Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 13 HIS Chi-restraints excluded: chain s residue 27 LYS Chi-restraints excluded: chain s residue 32 THR Chi-restraints excluded: chain s residue 40 PHE Chi-restraints excluded: chain s residue 50 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 77 ARG Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 20 ASN Chi-restraints excluded: chain t residue 65 LEU Chi-restraints excluded: chain t residue 82 ILE Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain u residue 52 VAL Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 108 GLU Chi-restraints excluded: chain v residue 115 VAL Chi-restraints excluded: chain v residue 119 THR Chi-restraints excluded: chain v residue 134 MET Chi-restraints excluded: chain v residue 140 GLU Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 169 ASP Chi-restraints excluded: chain v residue 187 VAL Chi-restraints excluded: chain v residue 199 SER Chi-restraints excluded: chain v residue 202 THR Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 245 ARG Chi-restraints excluded: chain v residue 248 HIS Chi-restraints excluded: chain v residue 257 CYS Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 278 ILE Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 344 ILE Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 29 ILE Chi-restraints excluded: chain w residue 114 ASP Chi-restraints excluded: chain w residue 142 ASN Chi-restraints excluded: chain w residue 152 MET Chi-restraints excluded: chain w residue 173 ILE Chi-restraints excluded: chain w residue 215 LEU Chi-restraints excluded: chain w residue 222 ASP Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 267 HIS Chi-restraints excluded: chain w residue 274 GLU Chi-restraints excluded: chain w residue 313 ASP Chi-restraints excluded: chain w residue 318 MET Chi-restraints excluded: chain w residue 393 PHE Chi-restraints excluded: chain w residue 416 LEU Chi-restraints excluded: chain w residue 482 PHE Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1102 random chunks: chunk 657 optimal weight: 20.0000 chunk 424 optimal weight: 7.9990 chunk 634 optimal weight: 40.0000 chunk 319 optimal weight: 5.9990 chunk 208 optimal weight: 20.0000 chunk 205 optimal weight: 20.0000 chunk 675 optimal weight: 20.0000 chunk 723 optimal weight: 30.0000 chunk 525 optimal weight: 5.9990 chunk 98 optimal weight: 20.0000 chunk 834 optimal weight: 4.9990 overall best weight: 8.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 162 GLN C 196 ASN E 41 GLN ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 73 ASN I 42 ASN ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 35 HIS ** M 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 93 HIS ** b 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 55 HIS f 68 GLN ** g 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 14 GLN ** k 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 4 ASN ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 62 ASN ** o 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 51 ASN ** t 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8710 moved from start: 0.6935 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.110 164156 Z= 0.327 Angle : 0.717 15.362 244652 Z= 0.366 Chirality : 0.038 0.359 31137 Planarity : 0.006 0.074 13786 Dihedral : 23.960 179.466 79811 Min Nonbonded Distance : 1.991 Molprobity Statistics. All-atom Clashscore : 31.33 Ramachandran Plot: Outliers : 0.31 % Allowed : 10.59 % Favored : 89.10 % Rotamer: Outliers : 7.53 % Allowed : 31.34 % Favored : 61.14 % 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: -1.99 (0.10), residues: 6535 helix: -0.15 (0.11), residues: 2044 sheet: -1.45 (0.15), residues: 1074 loop : -2.05 (0.10), residues: 3417 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.003 TRP P 30 HIS 0.029 0.002 HIS f 55 PHE 0.052 0.003 PHE c 22 TYR 0.033 0.003 TYR s 79 ARG 0.014 0.001 ARG 1 43 *********************** 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 2395 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 407 poor density : 1988 time to evaluate : 6.781 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 20 ASN cc_start: 0.9247 (t0) cc_final: 0.8574 (t0) REVERT: C 22 GLU cc_start: 0.9237 (mm-30) cc_final: 0.8909 (tm-30) REVERT: C 52 HIS cc_start: 0.7800 (m170) cc_final: 0.7376 (m170) REVERT: C 96 LYS cc_start: 0.9597 (tptt) cc_final: 0.9268 (tppt) REVERT: C 97 ASP cc_start: 0.8611 (p0) cc_final: 0.7590 (p0) REVERT: C 113 ASP cc_start: 0.8656 (m-30) cc_final: 0.8369 (m-30) REVERT: C 172 THR cc_start: 0.9709 (m) cc_final: 0.9500 (p) REVERT: C 176 ARG cc_start: 0.8600 (tpp80) cc_final: 0.7413 (tpp80) REVERT: C 184 GLU cc_start: 0.9130 (pm20) cc_final: 0.8842 (pm20) REVERT: C 196 ASN cc_start: 0.9387 (OUTLIER) cc_final: 0.9034 (t0) REVERT: C 224 MET cc_start: 0.9208 (mtt) cc_final: 0.8856 (mpp) REVERT: C 242 HIS cc_start: 0.8813 (m90) cc_final: 0.8485 (m90) REVERT: C 260 LYS cc_start: 0.9675 (mtmm) cc_final: 0.9377 (mtmm) REVERT: D 11 MET cc_start: 0.9147 (ttp) cc_final: 0.8680 (tmm) REVERT: D 17 GLU cc_start: 0.9492 (mm-30) cc_final: 0.9146 (mp0) REVERT: D 130 GLN cc_start: 0.8636 (mt0) cc_final: 0.8240 (mt0) REVERT: D 169 ARG cc_start: 0.8934 (ttt180) cc_final: 0.8609 (ttt-90) REVERT: D 188 LEU cc_start: 0.9584 (mt) cc_final: 0.9182 (mt) REVERT: E 1 MET cc_start: 0.8663 (mmm) cc_final: 0.8080 (mtm) REVERT: E 19 PHE cc_start: 0.9370 (OUTLIER) cc_final: 0.9037 (t80) REVERT: E 22 ASP cc_start: 0.9546 (t0) cc_final: 0.9190 (t0) REVERT: E 90 GLN cc_start: 0.9167 (pp30) cc_final: 0.8771 (pp30) REVERT: E 109 LEU cc_start: 0.9661 (mp) cc_final: 0.9053 (tt) REVERT: E 181 ILE cc_start: 0.8980 (tp) cc_final: 0.8668 (tp) REVERT: F 19 PHE cc_start: 0.7999 (m-80) cc_final: 0.7728 (m-10) REVERT: F 37 MET cc_start: 0.8733 (tmm) cc_final: 0.8340 (tmm) REVERT: F 151 LEU cc_start: 0.9656 (OUTLIER) cc_final: 0.9448 (pp) REVERT: G 43 LYS cc_start: 0.8252 (OUTLIER) cc_final: 0.7953 (mtmm) REVERT: G 47 ASN cc_start: 0.8785 (t0) cc_final: 0.8434 (t0) REVERT: G 74 MET cc_start: 0.9104 (tpp) cc_final: 0.8758 (tpp) REVERT: G 82 PHE cc_start: 0.7643 (m-80) cc_final: 0.6491 (m-80) REVERT: G 87 GLN cc_start: 0.9234 (mt0) cc_final: 0.8806 (mp10) REVERT: G 148 ARG cc_start: 0.9131 (ttt90) cc_final: 0.8778 (tpt-90) REVERT: G 163 TYR cc_start: 0.7324 (m-10) cc_final: 0.6972 (m-80) REVERT: G 174 LYS cc_start: 0.7143 (mtmt) cc_final: 0.6770 (mttp) REVERT: H 28 ASN cc_start: 0.9004 (m-40) cc_final: 0.8619 (m110) REVERT: I 99 LYS cc_start: 0.5922 (mppt) cc_final: 0.5683 (mmtm) REVERT: I 135 MET cc_start: -0.1029 (mpt) cc_final: -0.1537 (mtt) REVERT: J 31 GLU cc_start: 0.9367 (tp30) cc_final: 0.8833 (tp30) REVERT: J 44 TYR cc_start: 0.8890 (t80) cc_final: 0.8386 (t80) REVERT: J 92 MET cc_start: 0.9604 (tpt) cc_final: 0.9323 (tpt) REVERT: J 108 MET cc_start: 0.8827 (mmm) cc_final: 0.8238 (tpp) REVERT: J 118 MET cc_start: 0.9191 (OUTLIER) cc_final: 0.8718 (ptp) REVERT: K 7 MET cc_start: 0.8597 (tpp) cc_final: 0.8240 (tpp) REVERT: K 17 ARG cc_start: 0.9033 (tpp80) cc_final: 0.8691 (mtm110) REVERT: K 23 LYS cc_start: 0.9189 (tppt) cc_final: 0.8982 (tptt) REVERT: K 25 LEU cc_start: 0.8875 (mm) cc_final: 0.8455 (mm) REVERT: K 28 SER cc_start: 0.9257 (OUTLIER) cc_final: 0.8587 (m) REVERT: K 29 HIS cc_start: 0.8695 (m-70) cc_final: 0.8211 (m-70) REVERT: K 78 ARG cc_start: 0.8987 (mtm180) cc_final: 0.8751 (mtm180) REVERT: K 88 ASN cc_start: 0.9450 (t0) cc_final: 0.9012 (t0) REVERT: K 105 ARG cc_start: 0.8958 (mmm160) cc_final: 0.8284 (tpt90) REVERT: K 108 ARG cc_start: 0.9126 (ttt180) cc_final: 0.8796 (ttt180) REVERT: L 55 MET cc_start: 0.8692 (tpp) cc_final: 0.8442 (tpp) REVERT: L 58 TYR cc_start: 0.7836 (p90) cc_final: 0.7523 (p90) REVERT: L 67 THR cc_start: 0.8937 (m) cc_final: 0.8543 (p) REVERT: L 135 ILE cc_start: 0.9391 (mt) cc_final: 0.9120 (tt) REVERT: L 136 GLU cc_start: 0.9464 (mt-10) cc_final: 0.9138 (mm-30) REVERT: M 47 GLU cc_start: 0.9385 (tm-30) cc_final: 0.8882 (tm-30) REVERT: M 51 ARG cc_start: 0.9152 (mmm160) cc_final: 0.8389 (mmm160) REVERT: M 88 ASN cc_start: 0.9364 (m-40) cc_final: 0.8423 (m110) REVERT: M 89 VAL cc_start: 0.9512 (t) cc_final: 0.9193 (p) REVERT: M 90 GLU cc_start: 0.8766 (mm-30) cc_final: 0.8444 (mm-30) REVERT: M 106 ASP cc_start: 0.8638 (t0) cc_final: 0.8335 (m-30) REVERT: N 24 MET cc_start: 0.9536 (ttp) cc_final: 0.8986 (tmm) REVERT: N 32 GLU cc_start: 0.8988 (mp0) cc_final: 0.8663 (mp0) REVERT: N 46 ARG cc_start: 0.8721 (OUTLIER) cc_final: 0.7987 (ttm-80) REVERT: N 49 GLU cc_start: 0.8553 (mm-30) cc_final: 0.7696 (mm-30) REVERT: N 78 LYS cc_start: 0.9528 (tppp) cc_final: 0.8918 (tptp) REVERT: N 82 GLU cc_start: 0.8783 (mp0) cc_final: 0.8451 (mp0) REVERT: N 106 ASP cc_start: 0.8671 (p0) cc_final: 0.7729 (p0) REVERT: N 110 MET cc_start: 0.8710 (mmm) cc_final: 0.8039 (mmm) REVERT: O 12 THR cc_start: 0.9590 (m) cc_final: 0.9303 (p) REVERT: O 16 ARG cc_start: 0.9417 (mmt-90) cc_final: 0.8821 (mmp80) REVERT: O 26 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8812 (mm) REVERT: O 104 GLN cc_start: 0.9544 (tt0) cc_final: 0.9182 (tm-30) REVERT: P 10 GLU cc_start: 0.8907 (pt0) cc_final: 0.8589 (pt0) REVERT: P 28 LYS cc_start: 0.9453 (mtmm) cc_final: 0.8864 (mtmm) REVERT: P 46 VAL cc_start: 0.9496 (OUTLIER) cc_final: 0.9245 (m) REVERT: P 73 PHE cc_start: 0.9191 (m-10) cc_final: 0.8838 (m-10) REVERT: P 97 TYR cc_start: 0.9473 (m-10) cc_final: 0.9138 (m-80) REVERT: Q 10 ARG cc_start: 0.9231 (mmm160) cc_final: 0.8916 (mmm160) REVERT: Q 21 LYS cc_start: 0.9359 (ttmt) cc_final: 0.9147 (ttpp) REVERT: Q 28 SER cc_start: 0.8984 (p) cc_final: 0.8679 (t) REVERT: Q 44 TYR cc_start: 0.8974 (m-80) cc_final: 0.8564 (m-80) REVERT: Q 58 GLN cc_start: 0.9189 (pt0) cc_final: 0.8607 (tt0) REVERT: Q 75 TYR cc_start: 0.9272 (t80) cc_final: 0.8855 (t80) REVERT: Q 76 SER cc_start: 0.9556 (p) cc_final: 0.9087 (t) REVERT: R 6 GLN cc_start: 0.9026 (pm20) cc_final: 0.8551 (pm20) REVERT: R 10 LYS cc_start: 0.9395 (OUTLIER) cc_final: 0.9042 (mptt) REVERT: R 23 GLU cc_start: 0.8918 (tp30) cc_final: 0.8028 (mm-30) REVERT: R 31 GLU cc_start: 0.9028 (tp30) cc_final: 0.8636 (tp30) REVERT: R 40 MET cc_start: 0.8201 (tpp) cc_final: 0.7797 (tpp) REVERT: R 60 LYS cc_start: 0.9417 (mmtp) cc_final: 0.9034 (mmtp) REVERT: S 8 ARG cc_start: 0.9237 (mtp85) cc_final: 0.8664 (ptp-110) REVERT: S 25 ARG cc_start: 0.8610 (tpp80) cc_final: 0.8029 (tpp-160) REVERT: S 77 ASP cc_start: 0.9018 (p0) cc_final: 0.8602 (p0) REVERT: T 1 MET cc_start: 0.6178 (ptm) cc_final: 0.3548 (mpp) REVERT: T 11 LEU cc_start: 0.9195 (mp) cc_final: 0.8577 (tt) REVERT: T 12 ARG cc_start: 0.9007 (mmm160) cc_final: 0.8775 (mmm-85) REVERT: T 48 GLN cc_start: 0.8862 (mt0) cc_final: 0.8637 (mt0) REVERT: T 54 GLU cc_start: 0.8276 (pm20) cc_final: 0.7788 (pm20) REVERT: T 59 ASN cc_start: 0.8279 (OUTLIER) cc_final: 0.7879 (p0) REVERT: T 69 ARG cc_start: 0.8871 (ttp-110) cc_final: 0.8497 (mtp85) REVERT: T 72 GLN cc_start: 0.9352 (pm20) cc_final: 0.8987 (pm20) REVERT: T 80 TRP cc_start: 0.9008 (p-90) cc_final: 0.8448 (p-90) REVERT: U 87 GLU cc_start: 0.8227 (OUTLIER) cc_final: 0.7624 (mp0) REVERT: V 45 ASP cc_start: 0.8977 (t0) cc_final: 0.8684 (t0) REVERT: V 49 ASN cc_start: 0.9168 (m110) cc_final: 0.8891 (p0) REVERT: V 50 MET cc_start: 0.9330 (mtp) cc_final: 0.8662 (mtp) REVERT: V 61 LEU cc_start: 0.9192 (OUTLIER) cc_final: 0.8811 (mm) REVERT: W 15 LYS cc_start: 0.9003 (mmtt) cc_final: 0.8755 (mmtt) REVERT: W 60 ASP cc_start: 0.9107 (m-30) cc_final: 0.8884 (m-30) REVERT: W 62 LYS cc_start: 0.9250 (OUTLIER) cc_final: 0.8641 (mtmm) REVERT: W 66 GLU cc_start: 0.8336 (tp30) cc_final: 0.8061 (tp30) REVERT: W 74 LYS cc_start: 0.9448 (OUTLIER) cc_final: 0.9034 (mmmt) REVERT: W 79 GLU cc_start: 0.8614 (mp0) cc_final: 0.8250 (tm-30) REVERT: X 5 GLN cc_start: 0.9357 (mm-40) cc_final: 0.8737 (mm-40) REVERT: X 15 ASN cc_start: 0.9003 (m-40) cc_final: 0.8208 (t0) REVERT: X 22 ASN cc_start: 0.7988 (m110) cc_final: 0.7705 (m110) REVERT: X 25 LYS cc_start: 0.8957 (mttp) cc_final: 0.8720 (mtpp) REVERT: X 36 ARG cc_start: 0.9619 (OUTLIER) cc_final: 0.8862 (ptm-80) REVERT: X 42 GLU cc_start: 0.9228 (tp30) cc_final: 0.8811 (tp30) REVERT: X 53 LYS cc_start: 0.9374 (ttpt) cc_final: 0.9018 (tttm) REVERT: X 55 MET cc_start: 0.9521 (mmm) cc_final: 0.8973 (mpp) REVERT: X 69 GLU cc_start: 0.9363 (mm-30) cc_final: 0.9125 (mm-30) REVERT: X 70 LEU cc_start: 0.9824 (mm) cc_final: 0.9581 (mm) REVERT: X 75 GLU cc_start: 0.8860 (mm-30) cc_final: 0.8113 (mp0) REVERT: Y 4 LYS cc_start: 0.9489 (pptt) cc_final: 0.9285 (pptt) REVERT: Y 29 ARG cc_start: 0.9196 (ttp80) cc_final: 0.8838 (ttp80) REVERT: Y 30 MET cc_start: 0.9486 (tmm) cc_final: 0.9064 (ptm) REVERT: Y 31 GLN cc_start: 0.9127 (tp-100) cc_final: 0.8549 (tp-100) REVERT: Y 38 GLN cc_start: 0.9306 (tp40) cc_final: 0.8946 (tm-30) REVERT: Y 39 GLN cc_start: 0.8652 (mt0) cc_final: 0.8426 (tt0) REVERT: Y 45 GLN cc_start: 0.9289 (pt0) cc_final: 0.8925 (pt0) REVERT: Z 10 ARG cc_start: 0.9583 (tpp80) cc_final: 0.9364 (tpp80) REVERT: Z 20 LYS cc_start: 0.9389 (mtmm) cc_final: 0.9157 (mtmm) REVERT: Z 38 GLU cc_start: 0.8745 (pp20) cc_final: 0.8173 (pp20) REVERT: Z 39 ASP cc_start: 0.9399 (t0) cc_final: 0.8903 (t0) REVERT: Z 53 MET cc_start: 0.9051 (ptt) cc_final: 0.8694 (ptm) REVERT: 0 3 GLN cc_start: 0.8534 (pt0) cc_final: 0.8044 (pt0) REVERT: 0 10 SER cc_start: 0.9686 (p) cc_final: 0.9277 (m) REVERT: 0 36 LYS cc_start: 0.9248 (mmmm) cc_final: 0.8888 (mmmt) REVERT: 0 47 TYR cc_start: 0.8987 (m-10) cc_final: 0.8646 (m-10) REVERT: 1 6 GLU cc_start: 0.9129 (pt0) cc_final: 0.8505 (pm20) REVERT: 1 19 PHE cc_start: 0.9115 (p90) cc_final: 0.8832 (p90) REVERT: 1 35 LEU cc_start: 0.8726 (mm) cc_final: 0.7864 (tp) REVERT: 1 36 LYS cc_start: 0.9441 (tttt) cc_final: 0.9116 (ttpt) REVERT: 1 39 ASP cc_start: 0.9307 (t0) cc_final: 0.8892 (t0) REVERT: 1 45 HIS cc_start: 0.9146 (OUTLIER) cc_final: 0.8802 (m90) REVERT: 2 2 LYS cc_start: 0.9240 (ttpt) cc_final: 0.8844 (ttpp) REVERT: 2 8 SER cc_start: 0.9473 (t) cc_final: 0.9103 (m) REVERT: 2 13 ASN cc_start: 0.9445 (m-40) cc_final: 0.8310 (t0) REVERT: 2 15 SER cc_start: 0.9491 (t) cc_final: 0.9238 (p) REVERT: 2 18 PHE cc_start: 0.9388 (t80) cc_final: 0.9077 (t80) REVERT: 2 26 ASN cc_start: 0.9360 (m-40) cc_final: 0.8744 (m-40) REVERT: 2 29 GLN cc_start: 0.9318 (mm110) cc_final: 0.9046 (mt0) REVERT: 3 5 THR cc_start: 0.9084 (m) cc_final: 0.8779 (p) REVERT: 3 22 LYS cc_start: 0.9353 (pttt) cc_final: 0.9152 (ptmt) REVERT: 4 1 MET cc_start: 0.8451 (ptm) cc_final: 0.7618 (ttp) REVERT: 4 2 LYS cc_start: 0.8485 (mmtt) cc_final: 0.8263 (mttt) REVERT: 4 4 ARG cc_start: 0.9029 (ptp-110) cc_final: 0.8603 (ptp-110) REVERT: 4 19 ARG cc_start: 0.9145 (mtt90) cc_final: 0.8808 (mtt180) REVERT: 4 34 LYS cc_start: 0.9328 (ttpt) cc_final: 0.8478 (ttpt) REVERT: 4 35 GLN cc_start: 0.9357 (pm20) cc_final: 0.9069 (mp10) REVERT: 4 36 ARG cc_start: 0.9009 (mmm160) cc_final: 0.8736 (mmm-85) REVERT: 5 38 MET cc_start: 0.3296 (tpp) cc_final: 0.3007 (tpp) REVERT: b 8 MET cc_start: 0.8909 (ppp) cc_final: 0.8450 (ppp) REVERT: b 48 MET cc_start: 0.9167 (mmm) cc_final: 0.8959 (mmm) REVERT: b 93 HIS cc_start: 0.8967 (OUTLIER) cc_final: 0.8550 (m-70) REVERT: b 95 TRP cc_start: 0.8336 (t60) cc_final: 0.7800 (t60) REVERT: b 99 MET cc_start: 0.9277 (ptp) cc_final: 0.8680 (ptp) REVERT: b 108 GLN cc_start: 0.9139 (mt0) cc_final: 0.8666 (mp10) REVERT: b 146 SER cc_start: 0.9748 (t) cc_final: 0.9433 (p) REVERT: b 158 ASP cc_start: 0.9177 (m-30) cc_final: 0.8894 (m-30) REVERT: b 173 LYS cc_start: 0.9455 (tttt) cc_final: 0.9185 (tptt) REVERT: b 202 ASN cc_start: 0.8850 (OUTLIER) cc_final: 0.7516 (t0) REVERT: b 212 TYR cc_start: 0.8387 (m-80) cc_final: 0.7916 (m-80) REVERT: c 11 LEU cc_start: 0.9123 (mt) cc_final: 0.8732 (tt) REVERT: c 18 ASN cc_start: 0.8809 (m-40) cc_final: 0.8316 (p0) REVERT: c 66 THR cc_start: 0.9423 (m) cc_final: 0.8803 (p) REVERT: c 68 HIS cc_start: 0.8968 (m90) cc_final: 0.8456 (m90) REVERT: c 133 MET cc_start: 0.9092 (ttp) cc_final: 0.8797 (ptm) REVERT: c 149 LYS cc_start: 0.8970 (OUTLIER) cc_final: 0.8561 (tttp) REVERT: c 180 ASP cc_start: 0.8858 (t0) cc_final: 0.8634 (t0) REVERT: c 182 ASP cc_start: 0.8086 (t0) cc_final: 0.7632 (t0) REVERT: c 184 ASN cc_start: 0.9200 (m-40) cc_final: 0.8695 (m110) REVERT: c 200 TRP cc_start: 0.9219 (m-90) cc_final: 0.8328 (m-90) REVERT: c 202 PHE cc_start: 0.8664 (t80) cc_final: 0.8044 (t80) REVERT: d 59 LYS cc_start: 0.9530 (ttpt) cc_final: 0.9285 (ttpp) REVERT: d 64 TYR cc_start: 0.8914 (m-10) cc_final: 0.8686 (m-10) REVERT: d 72 ARG cc_start: 0.9239 (ttp80) cc_final: 0.8913 (ttp80) REVERT: d 74 TYR cc_start: 0.8756 (m-80) cc_final: 0.8343 (m-80) REVERT: d 77 GLU cc_start: 0.9173 (tp30) cc_final: 0.8924 (tp30) REVERT: d 81 LEU cc_start: 0.9375 (OUTLIER) cc_final: 0.8866 (mt) REVERT: d 88 ASN cc_start: 0.9324 (m-40) cc_final: 0.9037 (m110) REVERT: d 104 MET cc_start: 0.8924 (mmt) cc_final: 0.8378 (mmm) REVERT: e 42 ASN cc_start: 0.9206 (t0) cc_final: 0.8830 (m110) REVERT: e 54 GLU cc_start: 0.8952 (tp30) cc_final: 0.8498 (tp30) REVERT: e 64 GLU cc_start: 0.8747 (tp30) cc_final: 0.8275 (tp30) REVERT: e 68 ARG cc_start: 0.9116 (ttp-110) cc_final: 0.8452 (ttp-110) REVERT: e 69 ASN cc_start: 0.9340 (m-40) cc_final: 0.8655 (t0) REVERT: e 85 LYS cc_start: 0.9421 (mptt) cc_final: 0.8966 (mtpt) REVERT: e 95 MET cc_start: 0.9226 (OUTLIER) cc_final: 0.8941 (ppp) REVERT: e 122 VAL cc_start: 0.7819 (OUTLIER) cc_final: 0.7577 (m) REVERT: e 123 LEU cc_start: 0.9353 (mt) cc_final: 0.9051 (tp) REVERT: e 134 ASN cc_start: 0.8736 (t0) cc_final: 0.8284 (t0) REVERT: e 144 GLU cc_start: 0.9220 (tm-30) cc_final: 0.8922 (tm-30) REVERT: f 9 MET cc_start: 0.7767 (tmm) cc_final: 0.7378 (tmm) REVERT: f 25 TYR cc_start: 0.9190 (m-10) cc_final: 0.8836 (m-80) REVERT: f 40 GLU cc_start: 0.8580 (OUTLIER) cc_final: 0.8002 (tm-30) REVERT: f 75 GLU cc_start: 0.9237 (tm-30) cc_final: 0.8699 (tm-30) REVERT: f 78 PHE cc_start: 0.9477 (m-80) cc_final: 0.9214 (m-80) REVERT: f 79 ARG cc_start: 0.8828 (ttm110) cc_final: 0.8234 (ttm110) REVERT: f 90 MET cc_start: 0.7704 (mtm) cc_final: 0.6989 (mtm) REVERT: g 6 ILE cc_start: 0.8165 (OUTLIER) cc_final: 0.7706 (mt) REVERT: g 32 ASP cc_start: 0.8759 (m-30) cc_final: 0.8388 (t0) REVERT: g 147 ASN cc_start: 0.8037 (t0) cc_final: 0.7500 (t0) REVERT: h 4 ASP cc_start: 0.8687 (t0) cc_final: 0.7841 (t0) REVERT: h 8 ASP cc_start: 0.9177 (m-30) cc_final: 0.8787 (m-30) REVERT: h 9 MET cc_start: 0.9220 (tmm) cc_final: 0.8952 (tmm) REVERT: h 41 GLU cc_start: 0.9183 (pp20) cc_final: 0.8973 (pp20) REVERT: h 44 PHE cc_start: 0.9278 (m-80) cc_final: 0.8908 (m-80) REVERT: h 76 ARG cc_start: 0.8831 (tpt170) cc_final: 0.8281 (tpt-90) REVERT: h 85 TYR cc_start: 0.9204 (m-80) cc_final: 0.8596 (m-10) REVERT: h 87 ARG cc_start: 0.9195 (mmm-85) cc_final: 0.8378 (mmm-85) REVERT: h 95 MET cc_start: 0.9025 (ttt) cc_final: 0.8495 (ttm) REVERT: h 110 MET cc_start: 0.9130 (OUTLIER) cc_final: 0.8783 (ppp) REVERT: i 29 ILE cc_start: 0.9476 (mm) cc_final: 0.9093 (mp) REVERT: i 102 PHE cc_start: 0.8363 (m-80) cc_final: 0.8119 (m-80) REVERT: j 16 ARG cc_start: 0.9445 (tpp80) cc_final: 0.9206 (tpp80) REVERT: j 42 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8670 (tp) REVERT: j 45 ARG cc_start: 0.8977 (mmm160) cc_final: 0.8702 (mmm160) REVERT: j 75 ASP cc_start: 0.8091 (OUTLIER) cc_final: 0.7529 (t70) REVERT: j 88 MET cc_start: 0.7212 (mmm) cc_final: 0.6683 (ttt) REVERT: k 12 ARG cc_start: 0.8222 (OUTLIER) cc_final: 0.6875 (pmm150) REVERT: k 63 GLN cc_start: 0.9057 (tm-30) cc_final: 0.8730 (pp30) REVERT: k 67 GLU cc_start: 0.8607 (mp0) cc_final: 0.8180 (mp0) REVERT: k 82 GLU cc_start: 0.9309 (mm-30) cc_final: 0.9094 (tp30) REVERT: k 84 MET cc_start: 0.8063 (ttt) cc_final: 0.7409 (ppp) REVERT: k 93 GLU cc_start: 0.8441 (tm-30) cc_final: 0.8024 (tm-30) REVERT: l 71 HIS cc_start: 0.7851 (p90) cc_final: 0.7195 (p-80) REVERT: l 101 LEU cc_start: 0.9512 (mt) cc_final: 0.9212 (tp) REVERT: l 110 LYS cc_start: 0.9547 (mmtt) cc_final: 0.8940 (mmtm) REVERT: l 120 ARG cc_start: 0.8987 (OUTLIER) cc_final: 0.8697 (ttt90) REVERT: m 11 HIS cc_start: 0.9118 (t70) cc_final: 0.8392 (t-90) REVERT: m 74 MET cc_start: 0.9188 (ppp) cc_final: 0.8914 (ppp) REVERT: m 80 MET cc_start: 0.9134 (mtt) cc_final: 0.8499 (mmt) REVERT: n 65 ARG cc_start: 0.8805 (mtt180) cc_final: 0.8544 (mtp180) REVERT: n 92 GLU cc_start: 0.9361 (mm-30) cc_final: 0.8852 (mm-30) REVERT: o 17 ASP cc_start: 0.8970 (p0) cc_final: 0.8528 (p0) REVERT: o 53 ARG cc_start: 0.9085 (OUTLIER) cc_final: 0.8499 (ttm-80) REVERT: o 61 GLN cc_start: 0.9449 (OUTLIER) cc_final: 0.9179 (tp40) REVERT: p 1 MET cc_start: 0.8933 (tmm) cc_final: 0.8547 (tmm) REVERT: p 12 LYS cc_start: 0.9144 (ttpt) cc_final: 0.8557 (tttt) REVERT: p 13 LYS cc_start: 0.9196 (mmtm) cc_final: 0.8875 (mmtt) REVERT: p 16 PHE cc_start: 0.8581 (t80) cc_final: 0.8220 (t80) REVERT: p 17 TYR cc_start: 0.7994 (m-80) cc_final: 0.7510 (m-80) REVERT: p 35 ARG cc_start: 0.9052 (tmm-80) cc_final: 0.8643 (ttt-90) REVERT: q 10 ARG cc_start: 0.8651 (tpp80) cc_final: 0.8317 (tpp80) REVERT: q 29 LYS cc_start: 0.9724 (ttmm) cc_final: 0.9481 (ttmm) REVERT: q 42 LYS cc_start: 0.8811 (mtmm) cc_final: 0.8487 (mtmm) REVERT: q 71 SER cc_start: 0.9280 (m) cc_final: 0.9006 (t) REVERT: q 76 ARG cc_start: 0.9014 (ptt90) cc_final: 0.8647 (ppt90) REVERT: r 37 LYS cc_start: 0.9303 (mmmt) cc_final: 0.9097 (mmmt) REVERT: r 39 VAL cc_start: 0.9805 (t) cc_final: 0.9491 (m) REVERT: r 49 LYS cc_start: 0.9232 (pttm) cc_final: 0.8916 (tttt) REVERT: r 59 LYS cc_start: 0.9603 (OUTLIER) cc_final: 0.9295 (ptmt) REVERT: r 60 ARG cc_start: 0.9110 (mtp180) cc_final: 0.8436 (tpp80) REVERT: s 9 PHE cc_start: 0.8491 (t80) cc_final: 0.8248 (t80) REVERT: s 27 LYS cc_start: 0.8512 (OUTLIER) cc_final: 0.8172 (mppt) REVERT: s 40 PHE cc_start: 0.7409 (OUTLIER) cc_final: 0.6708 (m-80) REVERT: s 43 MET cc_start: 0.8392 (mmm) cc_final: 0.8186 (mmm) REVERT: t 14 GLU cc_start: 0.9485 (mm-30) cc_final: 0.9038 (mm-30) REVERT: t 58 ASP cc_start: 0.8176 (m-30) cc_final: 0.7702 (m-30) REVERT: t 69 ASN cc_start: 0.9317 (m110) cc_final: 0.8900 (m110) REVERT: u 6 ARG cc_start: 0.7579 (tpt90) cc_final: 0.6901 (tpt90) REVERT: u 18 PHE cc_start: 0.9132 (OUTLIER) cc_final: 0.8613 (t80) REVERT: u 46 ARG cc_start: 0.8865 (tpp80) cc_final: 0.8398 (tpp80) REVERT: v 133 ARG cc_start: 0.9503 (ttp80) cc_final: 0.9167 (ttp-110) REVERT: v 134 MET cc_start: 0.9293 (OUTLIER) cc_final: 0.8687 (tpp) REVERT: v 144 TRP cc_start: 0.8846 (m-10) cc_final: 0.8234 (m100) REVERT: v 203 VAL cc_start: 0.9094 (t) cc_final: 0.8689 (p) REVERT: v 225 ASP cc_start: 0.7438 (m-30) cc_final: 0.6461 (p0) REVERT: v 238 ASN cc_start: 0.8253 (p0) cc_final: 0.7465 (p0) REVERT: v 244 ILE cc_start: 0.8066 (pt) cc_final: 0.7791 (pt) REVERT: v 260 GLU cc_start: 0.8789 (pm20) cc_final: 0.8299 (pm20) REVERT: v 287 GLN cc_start: 0.9352 (mt0) cc_final: 0.8951 (mm-40) REVERT: v 290 GLU cc_start: 0.9255 (mt-10) cc_final: 0.8692 (mp0) REVERT: v 307 ASN cc_start: 0.7361 (m-40) cc_final: 0.6781 (t0) REVERT: v 312 PHE cc_start: 0.9381 (m-10) cc_final: 0.9016 (m-10) REVERT: v 319 ASP cc_start: 0.9011 (m-30) cc_final: 0.8667 (m-30) REVERT: w 100 TYR cc_start: 0.8792 (m-80) cc_final: 0.8329 (m-80) REVERT: w 127 MET cc_start: 0.9189 (ttt) cc_final: 0.8910 (ttt) REVERT: w 171 TRP cc_start: 0.6050 (t-100) cc_final: 0.5576 (t-100) REVERT: w 294 ASP cc_start: 0.9075 (m-30) cc_final: 0.8749 (p0) REVERT: w 318 MET cc_start: 0.8679 (OUTLIER) cc_final: 0.8373 (mmp) REVERT: w 329 MET cc_start: 0.8252 (ptp) cc_final: 0.7979 (mtm) REVERT: w 360 TYR cc_start: 0.9240 (m-80) cc_final: 0.8898 (m-80) REVERT: w 384 MET cc_start: 0.8339 (mmt) cc_final: 0.8026 (mmt) REVERT: w 418 GLN cc_start: 0.9131 (tm-30) cc_final: 0.8817 (pp30) REVERT: z 12 ARG cc_start: 0.8847 (ttp80) cc_final: 0.8484 (tmm-80) outliers start: 407 outliers final: 306 residues processed: 2157 average time/residue: 1.3672 time to fit residues: 5085.2131 Evaluate side-chains 2276 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 344 poor density : 1932 time to evaluate : 6.619 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 8 THR Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 53 ILE Chi-restraints excluded: chain C residue 71 ASP Chi-restraints excluded: chain C residue 90 ILE Chi-restraints excluded: chain C residue 133 ASN Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 179 GLU Chi-restraints excluded: chain C residue 196 ASN Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 86 GLU Chi-restraints excluded: chain D residue 108 ASP Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 10 SER Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 51 GLU Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain E residue 195 GLN Chi-restraints excluded: chain F residue 15 LEU Chi-restraints excluded: chain F residue 17 THR Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 120 SER Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 148 VAL Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain F residue 155 ILE Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 43 LYS Chi-restraints excluded: chain G residue 55 ASP Chi-restraints excluded: chain G residue 136 ASP Chi-restraints excluded: chain G residue 146 ASP Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 73 ASN Chi-restraints excluded: chain H residue 117 LEU Chi-restraints excluded: chain H residue 132 PHE Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 58 ILE Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 118 MET Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 132 HIS Chi-restraints excluded: chain J residue 139 VAL Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 28 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 87 LEU Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 38 GLN Chi-restraints excluded: chain L residue 42 SER Chi-restraints excluded: chain L residue 73 ILE Chi-restraints excluded: chain L residue 80 SER Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain L residue 128 THR Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain M residue 73 ILE Chi-restraints excluded: chain M residue 105 MET Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 36 THR Chi-restraints excluded: chain N residue 46 ARG Chi-restraints excluded: chain N residue 53 THR Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 72 ASP Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 95 THR Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 27 VAL Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain P residue 12 MET Chi-restraints excluded: chain P residue 46 VAL Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 91 VAL Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 79 ILE Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain Q residue 90 ASP Chi-restraints excluded: chain Q residue 106 THR Chi-restraints excluded: chain Q residue 116 LEU Chi-restraints excluded: chain R residue 10 LYS Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 16 LYS Chi-restraints excluded: chain S residue 24 ILE Chi-restraints excluded: chain S residue 33 LEU Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 69 LEU Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 76 VAL Chi-restraints excluded: chain S residue 96 ILE Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain T residue 27 SER Chi-restraints excluded: chain T residue 59 ASN Chi-restraints excluded: chain T residue 74 ILE 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 42 LYS Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 68 LYS Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 13 GLU Chi-restraints excluded: chain W residue 26 SER Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 58 LYS Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 67 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain W residue 74 LYS Chi-restraints excluded: chain X residue 3 VAL Chi-restraints excluded: chain X residue 24 THR Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain Y residue 13 GLU Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 14 MET Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 1 residue 7 LYS Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 1 residue 41 VAL Chi-restraints excluded: chain 1 residue 42 VAL Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 49 LYS Chi-restraints excluded: chain 2 residue 4 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 4 residue 13 ASN Chi-restraints excluded: chain 4 residue 22 VAL Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain 5 residue 58 THR Chi-restraints excluded: chain 5 residue 82 ILE Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 93 HIS Chi-restraints excluded: chain b residue 132 GLU Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 153 MET Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 180 ILE Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 193 ASP Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 43 THR Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 120 THR Chi-restraints excluded: chain c residue 149 LYS Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 190 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 22 SER Chi-restraints excluded: chain d residue 29 THR Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 98 ASP Chi-restraints excluded: chain d residue 116 LEU Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 HIS Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 28 ARG Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 80 LEU Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 116 VAL Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 122 VAL Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 40 GLU Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 68 GLN Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain g residue 6 ILE Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 19 SER Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 42 VAL Chi-restraints excluded: chain g residue 100 MET Chi-restraints excluded: chain g residue 132 THR Chi-restraints excluded: chain h residue 57 GLU Chi-restraints excluded: chain h residue 89 ASP Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 110 MET Chi-restraints excluded: chain i residue 30 ASN Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 52 GLU Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 127 SER Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 42 LEU Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 75 ASP Chi-restraints excluded: chain j residue 76 ILE Chi-restraints excluded: chain j residue 98 VAL Chi-restraints excluded: chain k residue 12 ARG Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 95 THR Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 14 LYS Chi-restraints excluded: chain l residue 40 THR Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 81 ILE Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain l residue 120 ARG Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 26 LYS Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 56 ARG Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 22 LYS Chi-restraints excluded: chain n residue 26 LEU Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 14 PHE Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 53 ARG Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 58 MET Chi-restraints excluded: chain o residue 61 GLN Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 74 LEU Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 59 LYS Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 12 LEU Chi-restraints excluded: chain s residue 13 HIS Chi-restraints excluded: chain s residue 27 LYS Chi-restraints excluded: chain s residue 32 THR Chi-restraints excluded: chain s residue 40 PHE Chi-restraints excluded: chain s residue 50 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 77 ARG Chi-restraints excluded: chain s residue 78 THR Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 65 LEU Chi-restraints excluded: chain t residue 82 ILE Chi-restraints excluded: chain u residue 18 PHE Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain u residue 52 VAL Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 115 VAL Chi-restraints excluded: chain v residue 134 MET Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 166 ILE Chi-restraints excluded: chain v residue 169 ASP Chi-restraints excluded: chain v residue 187 VAL Chi-restraints excluded: chain v residue 199 SER Chi-restraints excluded: chain v residue 202 THR Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 245 ARG Chi-restraints excluded: chain v residue 248 HIS Chi-restraints excluded: chain v residue 257 CYS Chi-restraints excluded: chain v residue 271 LEU Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 278 ILE Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 344 ILE Chi-restraints excluded: chain v residue 348 HIS Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 29 ILE Chi-restraints excluded: chain w residue 114 ASP Chi-restraints excluded: chain w residue 142 ASN Chi-restraints excluded: chain w residue 144 LEU Chi-restraints excluded: chain w residue 152 MET Chi-restraints excluded: chain w residue 173 ILE Chi-restraints excluded: chain w residue 187 LYS Chi-restraints excluded: chain w residue 215 LEU Chi-restraints excluded: chain w residue 222 ASP Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 274 GLU Chi-restraints excluded: chain w residue 313 ASP Chi-restraints excluded: chain w residue 318 MET Chi-restraints excluded: chain w residue 393 PHE Chi-restraints excluded: chain w residue 416 LEU Chi-restraints excluded: chain w residue 482 PHE Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1102 random chunks: chunk 966 optimal weight: 2.9990 chunk 1017 optimal weight: 10.0000 chunk 928 optimal weight: 7.9990 chunk 989 optimal weight: 9.9990 chunk 595 optimal weight: 7.9990 chunk 431 optimal weight: 6.9990 chunk 777 optimal weight: 20.0000 chunk 303 optimal weight: 7.9990 chunk 894 optimal weight: 1.9990 chunk 936 optimal weight: 7.9990 chunk 986 optimal weight: 20.0000 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 59 GLN C 162 GLN C 196 ASN ** D 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 23 ASN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 88 HIS ** 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 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 75 GLN ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 109 GLN k 14 GLN ** k 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 4 ASN ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 62 ASN ** o 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 392 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8688 moved from start: 0.6948 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 164156 Z= 0.228 Angle : 0.663 15.608 244652 Z= 0.337 Chirality : 0.036 0.394 31137 Planarity : 0.005 0.077 13786 Dihedral : 23.934 179.593 79811 Min Nonbonded Distance : 2.024 Molprobity Statistics. All-atom Clashscore : 25.36 Ramachandran Plot: Outliers : 0.31 % Allowed : 9.43 % Favored : 90.27 % Rotamer: Outliers : 6.55 % Allowed : 33.15 % Favored : 60.30 % 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: -1.89 (0.10), residues: 6535 helix: -0.05 (0.11), residues: 2029 sheet: -1.38 (0.15), residues: 1079 loop : -1.99 (0.10), residues: 3427 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP P 30 HIS 0.039 0.002 HIS b 93 PHE 0.044 0.002 PHE u 36 TYR 0.038 0.002 TYR v 172 ARG 0.028 0.001 ARG b 94 *********************** 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 2359 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 2005 time to evaluate : 6.313 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 20 ASN cc_start: 0.9291 (t0) cc_final: 0.8957 (t0) REVERT: C 22 GLU cc_start: 0.9199 (mm-30) cc_final: 0.8855 (tm-30) REVERT: C 96 LYS cc_start: 0.9571 (tptt) cc_final: 0.9195 (tppt) REVERT: C 97 ASP cc_start: 0.8501 (p0) cc_final: 0.7449 (p0) REVERT: C 113 ASP cc_start: 0.8664 (m-30) cc_final: 0.8340 (m-30) REVERT: C 145 MET cc_start: 0.8821 (mmm) cc_final: 0.8516 (mmm) REVERT: C 172 THR cc_start: 0.9687 (m) cc_final: 0.9471 (p) REVERT: C 184 GLU cc_start: 0.9112 (pm20) cc_final: 0.8839 (pm20) REVERT: C 196 ASN cc_start: 0.9428 (OUTLIER) cc_final: 0.8840 (t0) REVERT: C 224 MET cc_start: 0.9237 (mtt) cc_final: 0.8933 (mtm) REVERT: C 242 HIS cc_start: 0.8790 (m90) cc_final: 0.8424 (m90) REVERT: D 11 MET cc_start: 0.9119 (ttp) cc_final: 0.8853 (tmm) REVERT: D 17 GLU cc_start: 0.9469 (mm-30) cc_final: 0.9131 (mp0) REVERT: D 28 GLU cc_start: 0.7937 (tm-30) cc_final: 0.7229 (tm-30) REVERT: D 30 GLU cc_start: 0.8139 (mm-30) cc_final: 0.7903 (mm-30) REVERT: D 130 GLN cc_start: 0.8630 (mt0) cc_final: 0.8245 (mt0) REVERT: D 169 ARG cc_start: 0.8761 (ttt180) cc_final: 0.8460 (ttt-90) REVERT: D 188 LEU cc_start: 0.9588 (mt) cc_final: 0.9232 (mt) REVERT: E 1 MET cc_start: 0.8657 (mmm) cc_final: 0.8128 (mtm) REVERT: E 19 PHE cc_start: 0.9354 (OUTLIER) cc_final: 0.8998 (t80) REVERT: E 22 ASP cc_start: 0.9531 (t0) cc_final: 0.9169 (t0) REVERT: E 60 TRP cc_start: 0.9685 (p90) cc_final: 0.9403 (p90) REVERT: E 90 GLN cc_start: 0.9182 (pp30) cc_final: 0.8771 (pp30) REVERT: E 109 LEU cc_start: 0.9663 (mp) cc_final: 0.9063 (tt) REVERT: E 181 ILE cc_start: 0.8978 (tp) cc_final: 0.8603 (tp) REVERT: E 188 MET cc_start: 0.9247 (tpp) cc_final: 0.9025 (tpp) REVERT: F 19 PHE cc_start: 0.7994 (m-80) cc_final: 0.7714 (m-10) REVERT: F 37 MET cc_start: 0.8738 (tmm) cc_final: 0.8347 (tmm) REVERT: F 151 LEU cc_start: 0.9629 (OUTLIER) cc_final: 0.9409 (pp) REVERT: F 163 GLU cc_start: 0.9278 (pm20) cc_final: 0.9029 (pm20) REVERT: G 47 ASN cc_start: 0.8788 (t0) cc_final: 0.8421 (t0) REVERT: G 82 PHE cc_start: 0.7549 (m-80) cc_final: 0.6440 (m-10) REVERT: G 87 GLN cc_start: 0.9237 (mt0) cc_final: 0.8827 (mp10) REVERT: G 154 GLU cc_start: 0.9026 (tt0) cc_final: 0.8497 (pt0) REVERT: G 162 ARG cc_start: 0.8837 (ptp-170) cc_final: 0.8505 (ptm160) REVERT: G 163 TYR cc_start: 0.7341 (m-10) cc_final: 0.6991 (m-80) REVERT: G 169 ARG cc_start: 0.8614 (mtm180) cc_final: 0.8328 (mtm180) REVERT: G 174 LYS cc_start: 0.7068 (mtmt) cc_final: 0.6604 (mttp) REVERT: H 1 MET cc_start: 0.8856 (mtp) cc_final: 0.8580 (mmm) REVERT: H 28 ASN cc_start: 0.8826 (m-40) cc_final: 0.8490 (m110) REVERT: H 60 GLU cc_start: 0.9248 (tp30) cc_final: 0.9046 (mm-30) REVERT: I 135 MET cc_start: -0.1288 (mpt) cc_final: -0.1833 (mtt) REVERT: J 31 GLU cc_start: 0.9336 (tp30) cc_final: 0.8775 (tp30) REVERT: J 34 ARG cc_start: 0.8967 (ttt-90) cc_final: 0.8556 (ttt-90) REVERT: J 44 TYR cc_start: 0.8850 (t80) cc_final: 0.8349 (t80) REVERT: J 52 ASP cc_start: 0.8179 (m-30) cc_final: 0.7878 (t0) REVERT: J 92 MET cc_start: 0.9572 (tpt) cc_final: 0.9309 (tpt) REVERT: J 108 MET cc_start: 0.8801 (mmm) cc_final: 0.8284 (tpp) REVERT: J 118 MET cc_start: 0.9174 (OUTLIER) cc_final: 0.8787 (ptp) REVERT: K 1 MET cc_start: 0.8865 (mmm) cc_final: 0.8640 (tpp) REVERT: K 7 MET cc_start: 0.8589 (tpp) cc_final: 0.8225 (tpp) REVERT: K 17 ARG cc_start: 0.8977 (tpp80) cc_final: 0.8523 (ttm110) REVERT: K 23 LYS cc_start: 0.9258 (tppt) cc_final: 0.8896 (tptt) REVERT: K 25 LEU cc_start: 0.8915 (mm) cc_final: 0.8491 (mm) REVERT: K 28 SER cc_start: 0.9233 (OUTLIER) cc_final: 0.8592 (m) REVERT: K 29 HIS cc_start: 0.8693 (m-70) cc_final: 0.8243 (m-70) REVERT: K 40 LYS cc_start: 0.9591 (tppp) cc_final: 0.9072 (tttt) REVERT: K 66 LYS cc_start: 0.9461 (mtpm) cc_final: 0.9192 (mtpp) REVERT: K 78 ARG cc_start: 0.8988 (mtm180) cc_final: 0.8749 (mtm180) REVERT: K 79 PHE cc_start: 0.9079 (m-10) cc_final: 0.8393 (m-10) REVERT: K 88 ASN cc_start: 0.9446 (t0) cc_final: 0.8984 (t0) REVERT: K 105 ARG cc_start: 0.8980 (mmm160) cc_final: 0.8081 (tpt90) REVERT: K 108 ARG cc_start: 0.9127 (ttt180) cc_final: 0.8622 (ttt180) REVERT: K 111 LYS cc_start: 0.9665 (ptpp) cc_final: 0.9308 (ptmm) REVERT: L 58 TYR cc_start: 0.7600 (p90) cc_final: 0.7215 (p90) REVERT: L 135 ILE cc_start: 0.9376 (mt) cc_final: 0.9055 (tt) REVERT: L 136 GLU cc_start: 0.9465 (mt-10) cc_final: 0.9106 (mm-30) REVERT: L 142 ILE cc_start: 0.8773 (mt) cc_final: 0.8456 (mt) REVERT: M 88 ASN cc_start: 0.9389 (m-40) cc_final: 0.8524 (m110) REVERT: M 89 VAL cc_start: 0.9516 (t) cc_final: 0.9237 (p) REVERT: M 90 GLU cc_start: 0.8781 (mm-30) cc_final: 0.8565 (mm-30) REVERT: M 106 ASP cc_start: 0.8694 (t0) cc_final: 0.8447 (m-30) REVERT: N 24 MET cc_start: 0.9484 (ttp) cc_final: 0.9122 (ppp) REVERT: N 49 GLU cc_start: 0.8740 (mm-30) cc_final: 0.7839 (mm-30) REVERT: N 78 LYS cc_start: 0.9537 (tppp) cc_final: 0.9142 (tppp) REVERT: N 106 ASP cc_start: 0.8667 (p0) cc_final: 0.7672 (p0) REVERT: N 110 MET cc_start: 0.8711 (mmm) cc_final: 0.8144 (mmm) REVERT: O 12 THR cc_start: 0.9543 (m) cc_final: 0.9257 (p) REVERT: O 16 ARG cc_start: 0.9399 (mmt-90) cc_final: 0.8821 (mmp80) REVERT: O 26 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8848 (mm) REVERT: O 98 GLN cc_start: 0.9153 (tp-100) cc_final: 0.8893 (mp10) REVERT: O 104 GLN cc_start: 0.9521 (tt0) cc_final: 0.9167 (tm-30) REVERT: P 8 GLU cc_start: 0.9430 (tp30) cc_final: 0.9022 (tp30) REVERT: P 28 LYS cc_start: 0.9494 (mtmm) cc_final: 0.8915 (mtmm) REVERT: P 46 VAL cc_start: 0.9421 (OUTLIER) cc_final: 0.9151 (m) REVERT: P 73 PHE cc_start: 0.9252 (m-10) cc_final: 0.8903 (m-10) REVERT: P 97 TYR cc_start: 0.9473 (m-10) cc_final: 0.9087 (m-80) REVERT: Q 10 ARG cc_start: 0.9192 (mmm160) cc_final: 0.8864 (mmm160) REVERT: Q 28 SER cc_start: 0.8995 (p) cc_final: 0.8689 (t) REVERT: Q 58 GLN cc_start: 0.9152 (pt0) cc_final: 0.8545 (tt0) REVERT: Q 75 TYR cc_start: 0.9149 (t80) cc_final: 0.8739 (t80) REVERT: Q 76 SER cc_start: 0.9505 (p) cc_final: 0.8986 (t) REVERT: R 2 TYR cc_start: 0.8753 (p90) cc_final: 0.8470 (p90) REVERT: R 6 GLN cc_start: 0.9055 (pm20) cc_final: 0.8533 (pm20) REVERT: R 10 LYS cc_start: 0.9336 (ptpp) cc_final: 0.9022 (mptt) REVERT: R 23 GLU cc_start: 0.8929 (tp30) cc_final: 0.8004 (tp30) REVERT: R 24 LYS cc_start: 0.9510 (pttp) cc_final: 0.9150 (pttp) REVERT: R 31 GLU cc_start: 0.8925 (tp30) cc_final: 0.8480 (tp30) REVERT: R 34 GLU cc_start: 0.8731 (mt-10) cc_final: 0.8412 (mm-30) REVERT: R 37 GLU cc_start: 0.9191 (mp0) cc_final: 0.8889 (mp0) REVERT: R 40 MET cc_start: 0.8228 (tpp) cc_final: 0.7678 (tpp) REVERT: R 53 PHE cc_start: 0.8247 (m-80) cc_final: 0.7752 (m-80) REVERT: R 79 ARG cc_start: 0.8747 (ptm160) cc_final: 0.8524 (ptp-170) REVERT: R 87 GLN cc_start: 0.9094 (tt0) cc_final: 0.8399 (tm-30) REVERT: S 8 ARG cc_start: 0.9226 (mtp85) cc_final: 0.8921 (ptp-110) REVERT: S 35 ILE cc_start: 0.9413 (pt) cc_final: 0.9114 (tp) REVERT: S 77 ASP cc_start: 0.8990 (p0) cc_final: 0.8524 (p0) REVERT: S 99 ARG cc_start: 0.8338 (mtm-85) cc_final: 0.8099 (mtm-85) REVERT: T 1 MET cc_start: 0.5876 (ptm) cc_final: 0.3114 (mmm) REVERT: T 6 ARG cc_start: 0.8618 (mtp85) cc_final: 0.7768 (ttp-170) REVERT: T 9 LYS cc_start: 0.9411 (mtpt) cc_final: 0.8992 (pttp) REVERT: T 11 LEU cc_start: 0.9152 (mp) cc_final: 0.8801 (mt) REVERT: T 12 ARG cc_start: 0.9006 (mmm160) cc_final: 0.8566 (mmm-85) REVERT: T 48 GLN cc_start: 0.8855 (mt0) cc_final: 0.8633 (mt0) REVERT: T 54 GLU cc_start: 0.8316 (pm20) cc_final: 0.7862 (pm20) REVERT: T 59 ASN cc_start: 0.8295 (OUTLIER) cc_final: 0.7954 (p0) REVERT: T 69 ARG cc_start: 0.8863 (ttp-110) cc_final: 0.8527 (mtp85) REVERT: T 72 GLN cc_start: 0.9352 (pm20) cc_final: 0.8942 (pm20) REVERT: T 80 TRP cc_start: 0.8898 (p-90) cc_final: 0.8429 (p-90) REVERT: U 87 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.7648 (mp0) REVERT: V 45 ASP cc_start: 0.8856 (t0) cc_final: 0.8649 (t0) REVERT: V 49 ASN cc_start: 0.9043 (m110) cc_final: 0.8838 (p0) REVERT: V 50 MET cc_start: 0.9304 (mtp) cc_final: 0.8606 (mtp) REVERT: V 61 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8840 (mm) REVERT: W 15 LYS cc_start: 0.8872 (mmtt) cc_final: 0.8656 (mmtt) REVERT: W 16 ARG cc_start: 0.9073 (mpt-90) cc_final: 0.8779 (mpt-90) REVERT: W 60 ASP cc_start: 0.9121 (m-30) cc_final: 0.8913 (m-30) REVERT: W 62 LYS cc_start: 0.9247 (OUTLIER) cc_final: 0.8823 (mtmm) REVERT: W 79 GLU cc_start: 0.8597 (mp0) cc_final: 0.8261 (tm-30) REVERT: X 15 ASN cc_start: 0.9023 (m-40) cc_final: 0.8124 (t0) REVERT: X 22 ASN cc_start: 0.7989 (m110) cc_final: 0.7677 (m110) REVERT: X 25 LYS cc_start: 0.8932 (mttp) cc_final: 0.8314 (mtpp) REVERT: X 42 GLU cc_start: 0.9207 (tp30) cc_final: 0.8817 (tp30) REVERT: X 53 LYS cc_start: 0.9289 (ttpt) cc_final: 0.8860 (ttpp) REVERT: X 55 MET cc_start: 0.9550 (mmm) cc_final: 0.8922 (mpp) REVERT: X 69 GLU cc_start: 0.9367 (mm-30) cc_final: 0.9121 (mm-30) REVERT: X 70 LEU cc_start: 0.9802 (mm) cc_final: 0.9601 (mm) REVERT: X 75 GLU cc_start: 0.8831 (mm-30) cc_final: 0.8142 (mp0) REVERT: Y 4 LYS cc_start: 0.9505 (pptt) cc_final: 0.9287 (pptt) REVERT: Y 29 ARG cc_start: 0.9186 (ttp80) cc_final: 0.8810 (ttp80) REVERT: Y 30 MET cc_start: 0.9479 (tmm) cc_final: 0.9039 (ptm) REVERT: Y 31 GLN cc_start: 0.9161 (tp-100) cc_final: 0.8599 (tp-100) REVERT: Y 38 GLN cc_start: 0.9259 (tp40) cc_final: 0.8972 (tm-30) REVERT: Y 45 GLN cc_start: 0.9284 (pt0) cc_final: 0.8774 (pm20) REVERT: Z 5 LYS cc_start: 0.9224 (mmmt) cc_final: 0.9010 (mmmt) REVERT: Z 10 ARG cc_start: 0.9548 (tpp80) cc_final: 0.9284 (tpp80) REVERT: Z 15 ARG cc_start: 0.8690 (mmm-85) cc_final: 0.8415 (mmm160) REVERT: Z 20 LYS cc_start: 0.9328 (mtmm) cc_final: 0.9093 (mtmm) REVERT: Z 38 GLU cc_start: 0.8769 (pp20) cc_final: 0.8100 (pp20) REVERT: Z 39 ASP cc_start: 0.9325 (t0) cc_final: 0.9057 (t0) REVERT: Z 44 ARG cc_start: 0.9551 (mmm160) cc_final: 0.8480 (mmm160) REVERT: Z 53 MET cc_start: 0.8982 (ptt) cc_final: 0.8587 (ptm) REVERT: 0 3 GLN cc_start: 0.8327 (pt0) cc_final: 0.8008 (pt0) REVERT: 0 9 ARG cc_start: 0.9159 (mtm180) cc_final: 0.8384 (mtt90) REVERT: 0 10 SER cc_start: 0.9687 (p) cc_final: 0.9264 (m) REVERT: 0 36 LYS cc_start: 0.9235 (mmmm) cc_final: 0.8864 (mmmt) REVERT: 0 51 ARG cc_start: 0.9317 (mtm110) cc_final: 0.8697 (tmm-80) REVERT: 1 24 LYS cc_start: 0.8427 (ptmm) cc_final: 0.7771 (ptmm) REVERT: 1 35 LEU cc_start: 0.8737 (mm) cc_final: 0.7900 (tp) REVERT: 1 36 LYS cc_start: 0.9406 (tttt) cc_final: 0.9124 (ttpt) REVERT: 1 39 ASP cc_start: 0.9289 (t0) cc_final: 0.8806 (t0) REVERT: 1 45 HIS cc_start: 0.9126 (OUTLIER) cc_final: 0.8746 (m90) REVERT: 2 8 SER cc_start: 0.9432 (t) cc_final: 0.9067 (m) REVERT: 2 13 ASN cc_start: 0.9443 (m-40) cc_final: 0.8415 (t0) REVERT: 2 15 SER cc_start: 0.9459 (t) cc_final: 0.9207 (p) REVERT: 2 18 PHE cc_start: 0.9442 (t80) cc_final: 0.9044 (t80) REVERT: 2 26 ASN cc_start: 0.9393 (m-40) cc_final: 0.8785 (m-40) REVERT: 2 29 GLN cc_start: 0.9308 (mm110) cc_final: 0.9047 (mt0) REVERT: 2 41 ARG cc_start: 0.8991 (mmm-85) cc_final: 0.8674 (mmm-85) REVERT: 2 44 VAL cc_start: 0.9395 (m) cc_final: 0.9125 (m) REVERT: 3 22 LYS cc_start: 0.9335 (pttt) cc_final: 0.9115 (ptmt) REVERT: 4 1 MET cc_start: 0.8446 (ptm) cc_final: 0.7655 (ttp) REVERT: 4 2 LYS cc_start: 0.8401 (mmtt) cc_final: 0.8177 (mttt) REVERT: 4 4 ARG cc_start: 0.9062 (ptp-110) cc_final: 0.8621 (ptp-110) REVERT: 4 34 LYS cc_start: 0.9318 (ttpt) cc_final: 0.8424 (ttpt) REVERT: 4 35 GLN cc_start: 0.9343 (OUTLIER) cc_final: 0.9122 (mp10) REVERT: 4 36 ARG cc_start: 0.8990 (mmm160) cc_final: 0.8712 (mmm-85) REVERT: 5 1 MET cc_start: 0.3610 (tpp) cc_final: 0.3381 (tpt) REVERT: b 8 MET cc_start: 0.8818 (ppp) cc_final: 0.8310 (ppp) REVERT: b 26 MET cc_start: 0.9196 (ptm) cc_final: 0.8765 (ptm) REVERT: b 48 MET cc_start: 0.9176 (mmm) cc_final: 0.8959 (mmm) REVERT: b 95 TRP cc_start: 0.8255 (t60) cc_final: 0.8046 (t60) REVERT: b 108 GLN cc_start: 0.9145 (mt0) cc_final: 0.8641 (mp10) REVERT: b 146 SER cc_start: 0.9672 (t) cc_final: 0.9436 (p) REVERT: b 158 ASP cc_start: 0.9174 (m-30) cc_final: 0.8875 (m-30) REVERT: b 173 LYS cc_start: 0.9441 (tttt) cc_final: 0.9155 (tptt) REVERT: b 202 ASN cc_start: 0.8816 (OUTLIER) cc_final: 0.7863 (t0) REVERT: b 212 TYR cc_start: 0.8355 (m-80) cc_final: 0.7873 (m-80) REVERT: c 11 LEU cc_start: 0.9094 (mt) cc_final: 0.8718 (tt) REVERT: c 18 ASN cc_start: 0.8819 (m-40) cc_final: 0.8308 (p0) REVERT: c 66 THR cc_start: 0.9414 (m) cc_final: 0.8751 (p) REVERT: c 68 HIS cc_start: 0.8961 (m90) cc_final: 0.8452 (m90) REVERT: c 149 LYS cc_start: 0.9019 (OUTLIER) cc_final: 0.8493 (tttt) REVERT: c 151 GLU cc_start: 0.8190 (tp30) cc_final: 0.7940 (tp30) REVERT: c 166 TRP cc_start: 0.9005 (p-90) cc_final: 0.8248 (p-90) REVERT: c 180 ASP cc_start: 0.8844 (t0) cc_final: 0.8614 (t0) REVERT: c 182 ASP cc_start: 0.8054 (t0) cc_final: 0.7559 (t0) REVERT: c 184 ASN cc_start: 0.9185 (m-40) cc_final: 0.8690 (m110) REVERT: c 195 ILE cc_start: 0.9457 (mt) cc_final: 0.9097 (tp) REVERT: c 200 TRP cc_start: 0.9165 (m-90) cc_final: 0.8108 (m-90) REVERT: c 202 PHE cc_start: 0.8581 (t80) cc_final: 0.7988 (t80) REVERT: d 53 GLN cc_start: 0.9399 (mt0) cc_final: 0.9128 (tt0) REVERT: d 59 LYS cc_start: 0.9512 (ttpt) cc_final: 0.9254 (ttpp) REVERT: d 72 ARG cc_start: 0.9221 (ttp80) cc_final: 0.8973 (ttp80) REVERT: d 74 TYR cc_start: 0.8710 (m-80) cc_final: 0.8363 (m-80) REVERT: d 77 GLU cc_start: 0.9189 (tp30) cc_final: 0.8892 (tp30) REVERT: d 81 LEU cc_start: 0.9331 (OUTLIER) cc_final: 0.8748 (mt) REVERT: d 88 ASN cc_start: 0.9266 (m-40) cc_final: 0.8981 (m110) REVERT: d 104 MET cc_start: 0.8887 (mmt) cc_final: 0.8398 (mmm) REVERT: d 123 MET cc_start: 0.7580 (tpp) cc_final: 0.6956 (tpp) REVERT: e 42 ASN cc_start: 0.9195 (t0) cc_final: 0.8892 (m-40) REVERT: e 54 GLU cc_start: 0.8954 (tp30) cc_final: 0.8495 (tp30) REVERT: e 64 GLU cc_start: 0.8734 (tp30) cc_final: 0.8246 (tp30) REVERT: e 68 ARG cc_start: 0.9069 (ttp-110) cc_final: 0.8353 (ttp-110) REVERT: e 69 ASN cc_start: 0.9349 (m-40) cc_final: 0.8677 (t0) REVERT: e 85 LYS cc_start: 0.9388 (mptt) cc_final: 0.8916 (mtpt) REVERT: e 95 MET cc_start: 0.9203 (OUTLIER) cc_final: 0.8923 (ppp) REVERT: e 122 VAL cc_start: 0.7710 (OUTLIER) cc_final: 0.7478 (m) REVERT: e 123 LEU cc_start: 0.9356 (mt) cc_final: 0.9011 (tt) REVERT: e 134 ASN cc_start: 0.8776 (t0) cc_final: 0.8194 (t0) REVERT: e 144 GLU cc_start: 0.9180 (tm-30) cc_final: 0.8870 (tm-30) REVERT: f 25 TYR cc_start: 0.9195 (m-10) cc_final: 0.8861 (m-80) REVERT: f 40 GLU cc_start: 0.8642 (OUTLIER) cc_final: 0.7950 (tm-30) REVERT: f 75 GLU cc_start: 0.9074 (tm-30) cc_final: 0.8445 (tm-30) REVERT: f 79 ARG cc_start: 0.8759 (ttm110) cc_final: 0.8159 (ttm110) REVERT: f 90 MET cc_start: 0.7659 (mtm) cc_final: 0.7246 (mtm) REVERT: g 6 ILE cc_start: 0.8043 (OUTLIER) cc_final: 0.7574 (mt) REVERT: g 30 MET cc_start: 0.9010 (tpp) cc_final: 0.8127 (tpp) REVERT: g 75 LYS cc_start: 0.8721 (pttp) cc_final: 0.8467 (pptt) REVERT: g 102 TRP cc_start: 0.9076 (m100) cc_final: 0.8774 (m100) REVERT: g 115 MET cc_start: 0.8049 (mmm) cc_final: 0.7526 (mmm) REVERT: g 147 ASN cc_start: 0.8029 (t0) cc_final: 0.7513 (t0) REVERT: h 4 ASP cc_start: 0.8756 (t0) cc_final: 0.8312 (t0) REVERT: h 9 MET cc_start: 0.9215 (tmm) cc_final: 0.8998 (tmm) REVERT: h 41 GLU cc_start: 0.9195 (pp20) cc_final: 0.8991 (pp20) REVERT: h 44 PHE cc_start: 0.9244 (m-80) cc_final: 0.8656 (m-80) REVERT: h 76 ARG cc_start: 0.8790 (tpt170) cc_final: 0.8562 (tpt-90) REVERT: h 85 TYR cc_start: 0.9093 (m-80) cc_final: 0.8545 (m-10) REVERT: h 87 ARG cc_start: 0.9211 (mmm-85) cc_final: 0.8393 (mmm-85) REVERT: h 95 MET cc_start: 0.9083 (ttt) cc_final: 0.8632 (ttm) REVERT: h 110 MET cc_start: 0.9074 (OUTLIER) cc_final: 0.8778 (ppp) REVERT: h 112 ASP cc_start: 0.9225 (p0) cc_final: 0.8649 (p0) REVERT: h 116 ARG cc_start: 0.9032 (mmt-90) cc_final: 0.8625 (mmp80) REVERT: i 29 ILE cc_start: 0.9486 (mm) cc_final: 0.9129 (mp) REVERT: i 36 GLN cc_start: 0.9635 (pt0) cc_final: 0.9426 (pt0) REVERT: i 79 ARG cc_start: 0.9436 (ttp80) cc_final: 0.8937 (ttp80) REVERT: i 102 PHE cc_start: 0.8295 (m-80) cc_final: 0.7534 (m-80) REVERT: j 16 ARG cc_start: 0.9419 (tpp80) cc_final: 0.9166 (tpp80) REVERT: j 32 THR cc_start: 0.7480 (OUTLIER) cc_final: 0.7258 (p) REVERT: j 40 ILE cc_start: 0.9204 (OUTLIER) cc_final: 0.8966 (tp) REVERT: j 45 ARG cc_start: 0.8937 (mmm160) cc_final: 0.8646 (mmm160) REVERT: j 46 LYS cc_start: 0.9191 (mtmm) cc_final: 0.8729 (mtmm) REVERT: j 56 HIS cc_start: 0.8623 (t-90) cc_final: 0.8320 (t-90) REVERT: j 75 ASP cc_start: 0.8110 (OUTLIER) cc_final: 0.7488 (t70) REVERT: j 88 MET cc_start: 0.6853 (mmm) cc_final: 0.6537 (ttt) REVERT: k 12 ARG cc_start: 0.8078 (OUTLIER) cc_final: 0.6836 (pmm150) REVERT: k 63 GLN cc_start: 0.9018 (tm-30) cc_final: 0.8658 (pp30) REVERT: k 67 GLU cc_start: 0.8538 (mp0) cc_final: 0.8063 (mp0) REVERT: k 82 GLU cc_start: 0.9272 (mm-30) cc_final: 0.8998 (tp30) REVERT: k 84 MET cc_start: 0.8057 (ttt) cc_final: 0.7273 (ppp) REVERT: k 93 GLU cc_start: 0.8488 (tm-30) cc_final: 0.8052 (tm-30) REVERT: k 124 LYS cc_start: 0.8888 (pttp) cc_final: 0.8456 (pttp) REVERT: l 71 HIS cc_start: 0.7880 (p90) cc_final: 0.7297 (p-80) REVERT: l 101 LEU cc_start: 0.9548 (mt) cc_final: 0.9314 (tp) REVERT: l 110 LYS cc_start: 0.9502 (mmtt) cc_final: 0.8912 (mmtm) REVERT: l 120 ARG cc_start: 0.8991 (OUTLIER) cc_final: 0.7902 (ttt90) REVERT: l 122 LYS cc_start: 0.8425 (tptm) cc_final: 0.8164 (tptm) REVERT: m 11 HIS cc_start: 0.9070 (t70) cc_final: 0.8304 (t-90) REVERT: m 80 MET cc_start: 0.9155 (mtt) cc_final: 0.8491 (mmt) REVERT: n 65 ARG cc_start: 0.8754 (mtt180) cc_final: 0.8472 (mtp180) REVERT: n 77 PHE cc_start: 0.9037 (m-80) cc_final: 0.8563 (m-10) REVERT: n 92 GLU cc_start: 0.9346 (mm-30) cc_final: 0.8787 (mm-30) REVERT: o 17 ASP cc_start: 0.8950 (p0) cc_final: 0.8523 (p0) REVERT: o 53 ARG cc_start: 0.9022 (OUTLIER) cc_final: 0.8413 (ttm-80) REVERT: p 1 MET cc_start: 0.9038 (tmm) cc_final: 0.8658 (tmm) REVERT: p 13 LYS cc_start: 0.9214 (mmtm) cc_final: 0.8907 (mmtt) REVERT: p 16 PHE cc_start: 0.8555 (t80) cc_final: 0.8236 (t80) REVERT: p 17 TYR cc_start: 0.8068 (m-80) cc_final: 0.7580 (m-80) REVERT: p 32 PHE cc_start: 0.9106 (p90) cc_final: 0.7820 (p90) REVERT: p 35 ARG cc_start: 0.8973 (tmm-80) cc_final: 0.8296 (ttt-90) REVERT: q 10 ARG cc_start: 0.8657 (tpp80) cc_final: 0.8308 (tpp80) REVERT: q 29 LYS cc_start: 0.9688 (ttmm) cc_final: 0.9459 (ttmm) REVERT: q 42 LYS cc_start: 0.8697 (mtmm) cc_final: 0.8437 (mtmm) REVERT: q 71 SER cc_start: 0.9320 (m) cc_final: 0.9105 (t) REVERT: q 76 ARG cc_start: 0.8929 (ptt90) cc_final: 0.8442 (ppt90) REVERT: r 37 LYS cc_start: 0.9295 (mmmt) cc_final: 0.9087 (mmmt) REVERT: r 39 VAL cc_start: 0.9821 (t) cc_final: 0.9549 (m) REVERT: r 49 LYS cc_start: 0.9153 (pttm) cc_final: 0.8858 (tttt) REVERT: r 56 ARG cc_start: 0.8743 (OUTLIER) cc_final: 0.8359 (ttm-80) REVERT: r 59 LYS cc_start: 0.9645 (OUTLIER) cc_final: 0.9341 (ptmt) REVERT: r 60 ARG cc_start: 0.9121 (mtp180) cc_final: 0.8434 (mmm-85) REVERT: s 9 PHE cc_start: 0.8414 (t80) cc_final: 0.8129 (t80) REVERT: s 23 GLU cc_start: 0.8432 (pt0) cc_final: 0.8172 (pt0) REVERT: s 27 LYS cc_start: 0.8542 (OUTLIER) cc_final: 0.8242 (mppt) REVERT: s 40 PHE cc_start: 0.7584 (OUTLIER) cc_final: 0.6668 (m-80) REVERT: s 43 MET cc_start: 0.8379 (mmm) cc_final: 0.8152 (mmm) REVERT: s 77 ARG cc_start: 0.8947 (OUTLIER) cc_final: 0.8438 (mtt-85) REVERT: t 14 GLU cc_start: 0.9469 (mm-30) cc_final: 0.9015 (mm-30) REVERT: t 28 ARG cc_start: 0.9488 (ttm110) cc_final: 0.9209 (ttp-110) REVERT: t 58 ASP cc_start: 0.8126 (m-30) cc_final: 0.7680 (m-30) REVERT: t 69 ASN cc_start: 0.9272 (m110) cc_final: 0.8913 (m110) REVERT: u 6 ARG cc_start: 0.7582 (tpt90) cc_final: 0.6893 (tpt90) REVERT: u 46 ARG cc_start: 0.8879 (tpp80) cc_final: 0.8367 (tpp80) REVERT: v 133 ARG cc_start: 0.9515 (ttp80) cc_final: 0.9280 (ttp-110) REVERT: v 134 MET cc_start: 0.9296 (OUTLIER) cc_final: 0.8867 (tpt) REVERT: v 144 TRP cc_start: 0.8837 (m-10) cc_final: 0.8016 (m100) REVERT: v 155 GLU cc_start: 0.9008 (mt-10) cc_final: 0.8785 (mp0) REVERT: v 191 GLU cc_start: 0.6649 (tt0) cc_final: 0.6227 (tt0) REVERT: v 203 VAL cc_start: 0.9130 (t) cc_final: 0.8746 (p) REVERT: v 225 ASP cc_start: 0.7429 (m-30) cc_final: 0.6405 (p0) REVERT: v 238 ASN cc_start: 0.8280 (p0) cc_final: 0.7475 (p0) REVERT: v 244 ILE cc_start: 0.7867 (pt) cc_final: 0.7598 (pt) REVERT: v 260 GLU cc_start: 0.8718 (pm20) cc_final: 0.8167 (pm20) REVERT: v 287 GLN cc_start: 0.9324 (mt0) cc_final: 0.8918 (mm-40) REVERT: v 290 GLU cc_start: 0.9257 (mt-10) cc_final: 0.8708 (mp0) REVERT: v 307 ASN cc_start: 0.7396 (m-40) cc_final: 0.6829 (t0) REVERT: v 312 PHE cc_start: 0.9350 (m-10) cc_final: 0.9063 (m-10) REVERT: v 319 ASP cc_start: 0.8907 (m-30) cc_final: 0.8638 (m-30) REVERT: w 100 TYR cc_start: 0.8727 (m-80) cc_final: 0.8292 (m-80) REVERT: w 127 MET cc_start: 0.9163 (ttt) cc_final: 0.8615 (tpt) REVERT: w 171 TRP cc_start: 0.6012 (t-100) cc_final: 0.5519 (t-100) REVERT: w 294 ASP cc_start: 0.9108 (m-30) cc_final: 0.8807 (p0) REVERT: w 318 MET cc_start: 0.8598 (OUTLIER) cc_final: 0.8235 (mmp) REVERT: w 360 TYR cc_start: 0.9213 (m-80) cc_final: 0.8868 (m-80) REVERT: w 384 MET cc_start: 0.8369 (mmt) cc_final: 0.8149 (mmt) REVERT: w 385 MET cc_start: 0.7122 (ttp) cc_final: 0.5856 (tmm) REVERT: w 418 GLN cc_start: 0.9072 (tm-30) cc_final: 0.8760 (pp30) REVERT: w 496 ASP cc_start: 0.8707 (m-30) cc_final: 0.7906 (m-30) REVERT: z 12 ARG cc_start: 0.8830 (ttp80) cc_final: 0.8530 (tmm-80) outliers start: 354 outliers final: 280 residues processed: 2153 average time/residue: 1.3290 time to fit residues: 5022.7206 Evaluate side-chains 2257 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 314 poor density : 1943 time to evaluate : 6.709 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 8 THR Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 71 ASP Chi-restraints excluded: chain C residue 133 ASN Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 179 GLU Chi-restraints excluded: chain C residue 196 ASN Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 86 GLU Chi-restraints excluded: chain D residue 108 ASP Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 10 SER Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 51 GLU Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 75 SER Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain E residue 195 GLN Chi-restraints excluded: chain F residue 15 LEU Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 120 SER Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 148 VAL Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain F residue 155 ILE Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 55 ASP Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 73 ASN Chi-restraints excluded: chain H residue 132 PHE Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 58 ILE Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 118 MET Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 132 HIS Chi-restraints excluded: chain J residue 139 VAL Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 28 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 87 LEU Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 80 SER Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 53 MET Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 53 THR Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 95 THR Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 27 VAL Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 12 MET Chi-restraints excluded: chain P residue 46 VAL Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 91 VAL Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain Q residue 106 THR Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 16 LYS Chi-restraints excluded: chain S residue 24 ILE Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 69 LEU Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 96 ILE Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain T residue 59 ASN Chi-restraints excluded: chain T residue 74 ILE Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 42 LYS Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 13 GLU Chi-restraints excluded: chain W residue 26 SER Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 58 LYS Chi-restraints excluded: chain W residue 62 LYS Chi-restraints excluded: chain W residue 67 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 24 THR Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain Y residue 13 GLU Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 14 MET Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 1 residue 41 VAL Chi-restraints excluded: chain 1 residue 42 VAL Chi-restraints excluded: chain 1 residue 45 HIS Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 49 LYS Chi-restraints excluded: chain 2 residue 4 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 4 residue 3 VAL Chi-restraints excluded: chain 4 residue 13 ASN Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain 4 residue 35 GLN Chi-restraints excluded: chain 5 residue 5 LEU Chi-restraints excluded: chain 5 residue 58 THR Chi-restraints excluded: chain 5 residue 82 ILE Chi-restraints excluded: chain b residue 15 PHE Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 93 HIS Chi-restraints excluded: chain b residue 132 GLU Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 153 MET Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 193 ASP Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 149 LYS Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 190 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 29 THR Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 98 ASP Chi-restraints excluded: chain d residue 116 LEU Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain d residue 197 HIS Chi-restraints excluded: chain d residue 199 ILE Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 28 ARG Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 116 VAL Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 122 VAL Chi-restraints excluded: chain e residue 145 ASN Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 40 GLU Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain g residue 6 ILE Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 19 SER Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain h residue 37 ASN Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 110 MET Chi-restraints excluded: chain i residue 26 LYS Chi-restraints excluded: chain i residue 30 ASN Chi-restraints excluded: chain i residue 33 SER Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 52 GLU Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain i residue 127 SER Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 40 ILE Chi-restraints excluded: chain j residue 42 LEU Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 75 ASP Chi-restraints excluded: chain j residue 76 ILE Chi-restraints excluded: chain j residue 91 ASP Chi-restraints excluded: chain k residue 12 ARG Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 94 SER Chi-restraints excluded: chain k residue 95 THR Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 14 LYS Chi-restraints excluded: chain l residue 40 THR Chi-restraints excluded: chain l residue 81 ILE Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain l residue 120 ARG Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 26 LYS Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 56 ARG Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 20 PHE Chi-restraints excluded: chain n residue 22 LYS Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 14 PHE Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 53 ARG Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 58 MET Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 74 LEU Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 51 GLU Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 56 ARG Chi-restraints excluded: chain r residue 59 LYS Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 12 LEU Chi-restraints excluded: chain s residue 13 HIS Chi-restraints excluded: chain s residue 27 LYS Chi-restraints excluded: chain s residue 32 THR Chi-restraints excluded: chain s residue 40 PHE Chi-restraints excluded: chain s residue 50 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 77 ARG Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 82 ILE Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 36 PHE Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain u residue 50 SER Chi-restraints excluded: chain u residue 52 VAL Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 115 VAL Chi-restraints excluded: chain v residue 134 MET Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 169 ASP Chi-restraints excluded: chain v residue 187 VAL Chi-restraints excluded: chain v residue 199 SER Chi-restraints excluded: chain v residue 202 THR Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 245 ARG Chi-restraints excluded: chain v residue 248 HIS Chi-restraints excluded: chain v residue 257 CYS Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 278 ILE Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 344 ILE Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 29 ILE Chi-restraints excluded: chain w residue 114 ASP Chi-restraints excluded: chain w residue 142 ASN Chi-restraints excluded: chain w residue 152 MET Chi-restraints excluded: chain w residue 173 ILE Chi-restraints excluded: chain w residue 187 LYS Chi-restraints excluded: chain w residue 215 LEU Chi-restraints excluded: chain w residue 222 ASP Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 274 GLU Chi-restraints excluded: chain w residue 313 ASP Chi-restraints excluded: chain w residue 318 MET Chi-restraints excluded: chain w residue 393 PHE Chi-restraints excluded: chain w residue 416 LEU Chi-restraints excluded: chain w residue 482 PHE Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1102 random chunks: chunk 649 optimal weight: 20.0000 chunk 1046 optimal weight: 50.0000 chunk 638 optimal weight: 0.5980 chunk 496 optimal weight: 8.9990 chunk 727 optimal weight: 20.0000 chunk 1097 optimal weight: 20.0000 chunk 1010 optimal weight: 8.9990 chunk 874 optimal weight: 7.9990 chunk 90 optimal weight: 20.0000 chunk 675 optimal weight: 20.0000 chunk 536 optimal weight: 0.8980 overall best weight: 5.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 59 GLN C 162 GLN C 196 ASN ** D 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 73 ASN ** J 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 22 GLN ** N 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 93 HIS ** b 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 68 GLN ** g 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 14 GLN ** k 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 4 ASN n 60 GLN ** o 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 26 ASN ** q 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 392 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8687 moved from start: 0.7055 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 164156 Z= 0.230 Angle : 0.671 16.606 244652 Z= 0.341 Chirality : 0.036 0.345 31137 Planarity : 0.005 0.109 13786 Dihedral : 23.916 179.579 79811 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 25.92 Ramachandran Plot: Outliers : 0.29 % Allowed : 10.25 % Favored : 89.46 % Rotamer: Outliers : 6.23 % Allowed : 33.65 % Favored : 60.12 % 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: -1.84 (0.10), residues: 6535 helix: -0.03 (0.11), residues: 2032 sheet: -1.33 (0.15), residues: 1084 loop : -1.95 (0.10), residues: 3419 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP P 30 HIS 0.014 0.001 HIS b 17 PHE 0.050 0.003 PHE 5 106 TYR 0.025 0.002 TYR z 7 ARG 0.015 0.001 ARG Q 49 ********************** 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 2307 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 1970 time to evaluate : 6.732 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: C 20 ASN cc_start: 0.9312 (t0) cc_final: 0.8978 (t0) REVERT: C 22 GLU cc_start: 0.9197 (mm-30) cc_final: 0.8855 (tm-30) REVERT: C 52 HIS cc_start: 0.7843 (m170) cc_final: 0.7436 (m170) REVERT: C 96 LYS cc_start: 0.9558 (tptt) cc_final: 0.9161 (tppt) REVERT: C 97 ASP cc_start: 0.8659 (p0) cc_final: 0.7260 (p0) REVERT: C 99 GLU cc_start: 0.7871 (pt0) cc_final: 0.6841 (pt0) REVERT: C 113 ASP cc_start: 0.8699 (m-30) cc_final: 0.8366 (m-30) REVERT: C 145 MET cc_start: 0.8784 (mmm) cc_final: 0.8475 (mmm) REVERT: C 172 THR cc_start: 0.9693 (m) cc_final: 0.9474 (p) REVERT: C 184 GLU cc_start: 0.9131 (pm20) cc_final: 0.8861 (pm20) REVERT: C 224 MET cc_start: 0.9226 (mtt) cc_final: 0.8920 (mtm) REVERT: C 242 HIS cc_start: 0.8738 (m90) cc_final: 0.8370 (m90) REVERT: D 130 GLN cc_start: 0.8626 (mt0) cc_final: 0.8233 (mt0) REVERT: D 188 LEU cc_start: 0.9575 (mt) cc_final: 0.9236 (mt) REVERT: E 1 MET cc_start: 0.8552 (mmm) cc_final: 0.7992 (mtm) REVERT: E 19 PHE cc_start: 0.9388 (OUTLIER) cc_final: 0.9003 (t80) REVERT: E 22 ASP cc_start: 0.9526 (t0) cc_final: 0.9166 (t0) REVERT: E 60 TRP cc_start: 0.9690 (p90) cc_final: 0.9416 (p90) REVERT: E 90 GLN cc_start: 0.9174 (pp30) cc_final: 0.8765 (pp30) REVERT: E 109 LEU cc_start: 0.9666 (mp) cc_final: 0.9056 (tt) REVERT: E 181 ILE cc_start: 0.8959 (tp) cc_final: 0.8561 (tp) REVERT: F 19 PHE cc_start: 0.8030 (m-80) cc_final: 0.7752 (m-10) REVERT: F 37 MET cc_start: 0.8745 (tmm) cc_final: 0.8376 (tmm) REVERT: F 98 PHE cc_start: 0.9359 (t80) cc_final: 0.9081 (t80) REVERT: F 151 LEU cc_start: 0.9649 (OUTLIER) cc_final: 0.9433 (pp) REVERT: F 163 GLU cc_start: 0.9276 (pm20) cc_final: 0.9027 (pm20) REVERT: G 47 ASN cc_start: 0.8799 (t0) cc_final: 0.8458 (t0) REVERT: G 57 TYR cc_start: 0.9117 (m-80) cc_final: 0.8286 (m-80) REVERT: G 82 PHE cc_start: 0.7415 (m-80) cc_final: 0.6342 (m-10) REVERT: G 87 GLN cc_start: 0.9222 (mt0) cc_final: 0.8827 (mp10) REVERT: G 154 GLU cc_start: 0.9036 (tt0) cc_final: 0.8502 (pt0) REVERT: G 162 ARG cc_start: 0.8804 (ptp-170) cc_final: 0.8501 (ptm160) REVERT: G 163 TYR cc_start: 0.7529 (m-10) cc_final: 0.6861 (m-80) REVERT: G 169 ARG cc_start: 0.8597 (mtm180) cc_final: 0.8310 (mtm180) REVERT: G 174 LYS cc_start: 0.6988 (mtmt) cc_final: 0.6413 (mttp) REVERT: H 28 ASN cc_start: 0.8800 (m-40) cc_final: 0.8475 (m110) REVERT: H 60 GLU cc_start: 0.9218 (tp30) cc_final: 0.9017 (mm-30) REVERT: I 135 MET cc_start: -0.1304 (mpt) cc_final: -0.1820 (mtt) REVERT: J 9 GLU cc_start: 0.8828 (pt0) cc_final: 0.8466 (pm20) REVERT: J 31 GLU cc_start: 0.9338 (tp30) cc_final: 0.8781 (tp30) REVERT: J 34 ARG cc_start: 0.8935 (ttt-90) cc_final: 0.8507 (ttt-90) REVERT: J 52 ASP cc_start: 0.8091 (m-30) cc_final: 0.7872 (t0) REVERT: J 92 MET cc_start: 0.9558 (tpt) cc_final: 0.9307 (tpt) REVERT: J 98 GLU cc_start: 0.9355 (mp0) cc_final: 0.8451 (mp0) REVERT: J 102 GLU cc_start: 0.9363 (mt-10) cc_final: 0.8346 (mt-10) REVERT: J 108 MET cc_start: 0.8822 (mmm) cc_final: 0.8342 (tpp) REVERT: J 118 MET cc_start: 0.9209 (OUTLIER) cc_final: 0.8814 (ptp) REVERT: K 1 MET cc_start: 0.8809 (mmm) cc_final: 0.8558 (tpp) REVERT: K 7 MET cc_start: 0.8602 (tpp) cc_final: 0.8261 (tpp) REVERT: K 17 ARG cc_start: 0.9013 (tpp80) cc_final: 0.8627 (ttm110) REVERT: K 25 LEU cc_start: 0.8857 (mm) cc_final: 0.8410 (mm) REVERT: K 28 SER cc_start: 0.9278 (OUTLIER) cc_final: 0.8735 (m) REVERT: K 29 HIS cc_start: 0.8612 (m-70) cc_final: 0.7824 (m-70) REVERT: K 40 LYS cc_start: 0.9606 (tppp) cc_final: 0.9085 (tttt) REVERT: K 78 ARG cc_start: 0.8993 (mtm180) cc_final: 0.8753 (mtm180) REVERT: K 88 ASN cc_start: 0.9440 (t0) cc_final: 0.8957 (t0) REVERT: K 105 ARG cc_start: 0.8999 (mmm160) cc_final: 0.8458 (tpt90) REVERT: K 111 LYS cc_start: 0.9591 (ptpp) cc_final: 0.9297 (ptmm) REVERT: L 55 MET cc_start: 0.8441 (tpp) cc_final: 0.8005 (tpp) REVERT: L 107 PHE cc_start: 0.9194 (m-10) cc_final: 0.8875 (m-10) REVERT: L 135 ILE cc_start: 0.9377 (mt) cc_final: 0.9059 (tt) REVERT: L 136 GLU cc_start: 0.9437 (mt-10) cc_final: 0.9094 (mm-30) REVERT: L 142 ILE cc_start: 0.8791 (mt) cc_final: 0.8410 (mt) REVERT: M 88 ASN cc_start: 0.9436 (m-40) cc_final: 0.8690 (m110) REVERT: M 89 VAL cc_start: 0.9524 (t) cc_final: 0.9257 (p) REVERT: M 97 GLN cc_start: 0.8378 (mm110) cc_final: 0.7801 (mm-40) REVERT: M 106 ASP cc_start: 0.8652 (t0) cc_final: 0.8404 (m-30) REVERT: M 136 MET cc_start: 0.8652 (ppp) cc_final: 0.8300 (ppp) REVERT: N 5 LYS cc_start: 0.9436 (ptmt) cc_final: 0.9175 (ptpp) REVERT: N 24 MET cc_start: 0.9490 (ttp) cc_final: 0.8954 (tmm) REVERT: N 46 ARG cc_start: 0.8703 (OUTLIER) cc_final: 0.7897 (ttm-80) REVERT: N 49 GLU cc_start: 0.8751 (mm-30) cc_final: 0.7521 (tp30) REVERT: N 75 ILE cc_start: 0.9568 (mm) cc_final: 0.9359 (tp) REVERT: N 78 LYS cc_start: 0.9435 (tppp) cc_final: 0.9084 (tptp) REVERT: N 87 PHE cc_start: 0.8970 (m-80) cc_final: 0.8665 (m-80) REVERT: N 106 ASP cc_start: 0.8754 (p0) cc_final: 0.7701 (p0) REVERT: N 110 MET cc_start: 0.8757 (mmm) cc_final: 0.8180 (mmm) REVERT: N 114 GLU cc_start: 0.8306 (tp30) cc_final: 0.7448 (tp30) REVERT: O 12 THR cc_start: 0.9550 (m) cc_final: 0.9263 (p) REVERT: O 16 ARG cc_start: 0.9409 (mmt-90) cc_final: 0.8816 (mmp80) REVERT: O 26 LEU cc_start: 0.9162 (OUTLIER) cc_final: 0.8865 (mm) REVERT: O 98 GLN cc_start: 0.9176 (tp-100) cc_final: 0.8880 (mp10) REVERT: O 104 GLN cc_start: 0.9521 (tt0) cc_final: 0.9160 (tm-30) REVERT: P 8 GLU cc_start: 0.9428 (tp30) cc_final: 0.9127 (tp30) REVERT: P 28 LYS cc_start: 0.9483 (mtmm) cc_final: 0.8908 (mtmm) REVERT: P 46 VAL cc_start: 0.9467 (OUTLIER) cc_final: 0.9205 (m) REVERT: P 73 PHE cc_start: 0.9223 (m-10) cc_final: 0.8810 (m-10) REVERT: P 97 TYR cc_start: 0.9431 (m-10) cc_final: 0.9086 (m-80) REVERT: Q 10 ARG cc_start: 0.9217 (mmm160) cc_final: 0.8934 (mmm160) REVERT: Q 21 LYS cc_start: 0.9378 (ttmt) cc_final: 0.8926 (ttpp) REVERT: Q 28 SER cc_start: 0.8991 (p) cc_final: 0.8654 (t) REVERT: Q 36 GLN cc_start: 0.8620 (tp40) cc_final: 0.8413 (tp-100) REVERT: Q 76 SER cc_start: 0.9534 (p) cc_final: 0.9031 (t) REVERT: R 6 GLN cc_start: 0.9063 (pm20) cc_final: 0.8567 (pm20) REVERT: R 10 LYS cc_start: 0.9355 (ptpp) cc_final: 0.9060 (mptt) REVERT: R 23 GLU cc_start: 0.8940 (tp30) cc_final: 0.7928 (tp30) REVERT: R 24 LYS cc_start: 0.9486 (pttp) cc_final: 0.9124 (pttp) REVERT: R 31 GLU cc_start: 0.9016 (tp30) cc_final: 0.8657 (tp30) REVERT: R 34 GLU cc_start: 0.8721 (mt-10) cc_final: 0.8456 (mm-30) REVERT: R 40 MET cc_start: 0.8309 (tpp) cc_final: 0.7767 (tpp) REVERT: R 53 PHE cc_start: 0.8212 (m-80) cc_final: 0.7721 (m-80) REVERT: R 87 GLN cc_start: 0.9081 (tt0) cc_final: 0.8410 (tm-30) REVERT: S 8 ARG cc_start: 0.9244 (mtp85) cc_final: 0.8908 (ptp-110) REVERT: S 35 ILE cc_start: 0.9410 (pt) cc_final: 0.9102 (tp) REVERT: S 42 LYS cc_start: 0.8860 (pttt) cc_final: 0.8618 (pttt) REVERT: S 77 ASP cc_start: 0.8955 (p0) cc_final: 0.8197 (p0) REVERT: S 99 ARG cc_start: 0.8388 (mtm-85) cc_final: 0.8130 (mtm-85) REVERT: T 1 MET cc_start: 0.5834 (ptm) cc_final: 0.3071 (mmm) REVERT: T 6 ARG cc_start: 0.8631 (mtp85) cc_final: 0.8130 (ttp-170) REVERT: T 11 LEU cc_start: 0.9149 (mp) cc_final: 0.8790 (mt) REVERT: T 12 ARG cc_start: 0.9003 (mmm160) cc_final: 0.8531 (mmm-85) REVERT: T 48 GLN cc_start: 0.8766 (mt0) cc_final: 0.8521 (mt0) REVERT: T 54 GLU cc_start: 0.8333 (pm20) cc_final: 0.7886 (pm20) REVERT: T 59 ASN cc_start: 0.8309 (OUTLIER) cc_final: 0.7977 (p0) REVERT: T 69 ARG cc_start: 0.8942 (ttp-110) cc_final: 0.8569 (mtp85) REVERT: T 72 GLN cc_start: 0.9345 (pm20) cc_final: 0.9017 (pm20) REVERT: T 80 TRP cc_start: 0.8867 (p-90) cc_final: 0.8339 (p-90) REVERT: U 42 LYS cc_start: 0.7976 (OUTLIER) cc_final: 0.7672 (mtmm) REVERT: U 87 GLU cc_start: 0.8183 (OUTLIER) cc_final: 0.7678 (mp0) REVERT: V 45 ASP cc_start: 0.8911 (t0) cc_final: 0.8672 (t0) REVERT: V 49 ASN cc_start: 0.9073 (m110) cc_final: 0.8844 (p0) REVERT: V 50 MET cc_start: 0.9304 (mtp) cc_final: 0.8600 (mtp) REVERT: V 61 LEU cc_start: 0.9205 (OUTLIER) cc_final: 0.8834 (mm) REVERT: W 16 ARG cc_start: 0.9062 (mpt-90) cc_final: 0.8796 (mpt-90) REVERT: W 22 PHE cc_start: 0.9121 (m-80) cc_final: 0.8880 (m-10) REVERT: W 66 GLU cc_start: 0.8419 (tp30) cc_final: 0.8113 (tp30) REVERT: W 73 ARG cc_start: 0.8684 (mmm-85) cc_final: 0.8434 (mmm-85) REVERT: X 5 GLN cc_start: 0.9350 (mm-40) cc_final: 0.8684 (mm-40) REVERT: X 15 ASN cc_start: 0.9002 (m-40) cc_final: 0.8114 (t0) REVERT: X 22 ASN cc_start: 0.7983 (m110) cc_final: 0.7691 (m110) REVERT: X 25 LYS cc_start: 0.8920 (mttp) cc_final: 0.8298 (mtpp) REVERT: X 42 GLU cc_start: 0.9201 (tp30) cc_final: 0.8800 (tp30) REVERT: X 53 LYS cc_start: 0.9314 (ttpt) cc_final: 0.8892 (ttpp) REVERT: X 55 MET cc_start: 0.9527 (mmm) cc_final: 0.8903 (mpp) REVERT: X 69 GLU cc_start: 0.9375 (mm-30) cc_final: 0.9118 (mm-30) REVERT: X 70 LEU cc_start: 0.9797 (mm) cc_final: 0.9516 (mm) REVERT: X 75 GLU cc_start: 0.8813 (mm-30) cc_final: 0.8158 (mp0) REVERT: Y 29 ARG cc_start: 0.9171 (ttp80) cc_final: 0.8789 (ttp80) REVERT: Y 30 MET cc_start: 0.9470 (tmm) cc_final: 0.9050 (ptm) REVERT: Y 31 GLN cc_start: 0.9191 (tp-100) cc_final: 0.8667 (tp-100) REVERT: Y 38 GLN cc_start: 0.9242 (tp40) cc_final: 0.9001 (tm-30) REVERT: Y 45 GLN cc_start: 0.9249 (pt0) cc_final: 0.8749 (pm20) REVERT: Z 5 LYS cc_start: 0.9198 (mmmt) cc_final: 0.8799 (mmmt) REVERT: Z 10 ARG cc_start: 0.9576 (tpp80) cc_final: 0.9320 (tpp80) REVERT: Z 38 GLU cc_start: 0.8714 (pp20) cc_final: 0.8148 (pp20) REVERT: Z 39 ASP cc_start: 0.9362 (t0) cc_final: 0.9105 (t0) REVERT: Z 44 ARG cc_start: 0.9544 (mmm160) cc_final: 0.8486 (mmm160) REVERT: Z 53 MET cc_start: 0.8983 (ptt) cc_final: 0.8651 (ptm) REVERT: 0 3 GLN cc_start: 0.8391 (pt0) cc_final: 0.8042 (pt0) REVERT: 0 4 GLN cc_start: 0.9389 (mm-40) cc_final: 0.8762 (mm-40) REVERT: 0 10 SER cc_start: 0.9705 (p) cc_final: 0.9296 (m) REVERT: 0 36 LYS cc_start: 0.9222 (mmmm) cc_final: 0.8878 (mmmt) REVERT: 0 51 ARG cc_start: 0.9351 (mtm110) cc_final: 0.8740 (tmm-80) REVERT: 1 35 LEU cc_start: 0.8752 (mm) cc_final: 0.7898 (tp) REVERT: 1 36 LYS cc_start: 0.9409 (tttt) cc_final: 0.9128 (ttpt) REVERT: 1 39 ASP cc_start: 0.9332 (t0) cc_final: 0.8758 (t0) REVERT: 2 8 SER cc_start: 0.9413 (t) cc_final: 0.9049 (m) REVERT: 2 13 ASN cc_start: 0.9457 (m-40) cc_final: 0.8350 (t0) REVERT: 2 15 SER cc_start: 0.9475 (t) cc_final: 0.9231 (p) REVERT: 2 18 PHE cc_start: 0.9446 (t80) cc_final: 0.9084 (t80) REVERT: 2 26 ASN cc_start: 0.9369 (m-40) cc_final: 0.8805 (m-40) REVERT: 2 29 GLN cc_start: 0.9286 (mm110) cc_final: 0.9050 (mt0) REVERT: 2 41 ARG cc_start: 0.8990 (mmm-85) cc_final: 0.8716 (mmm-85) REVERT: 3 22 LYS cc_start: 0.9311 (pttt) cc_final: 0.9107 (ptmt) REVERT: 3 29 ARG cc_start: 0.8636 (mmt90) cc_final: 0.8237 (mmt90) REVERT: 3 44 ARG cc_start: 0.9197 (ttm110) cc_final: 0.8276 (mtt-85) REVERT: 4 1 MET cc_start: 0.8385 (ptm) cc_final: 0.7615 (ttp) REVERT: 4 2 LYS cc_start: 0.8331 (mmtt) cc_final: 0.8120 (mttt) REVERT: 4 4 ARG cc_start: 0.9075 (ptp-110) cc_final: 0.8609 (ptp-110) REVERT: 4 19 ARG cc_start: 0.9019 (mtt180) cc_final: 0.8641 (mtt180) REVERT: 4 34 LYS cc_start: 0.9332 (ttpt) cc_final: 0.8441 (ttpt) REVERT: 4 35 GLN cc_start: 0.9357 (OUTLIER) cc_final: 0.9117 (mp10) REVERT: 4 36 ARG cc_start: 0.8994 (mmm160) cc_final: 0.8713 (mmm-85) REVERT: b 8 MET cc_start: 0.8923 (ppp) cc_final: 0.8457 (ppp) REVERT: b 26 MET cc_start: 0.9174 (ptm) cc_final: 0.8798 (ptm) REVERT: b 48 MET cc_start: 0.9197 (mmm) cc_final: 0.8979 (mmm) REVERT: b 93 HIS cc_start: 0.8988 (OUTLIER) cc_final: 0.8626 (m-70) REVERT: b 108 GLN cc_start: 0.9141 (mt0) cc_final: 0.8673 (mp10) REVERT: b 146 SER cc_start: 0.9735 (t) cc_final: 0.9339 (p) REVERT: b 158 ASP cc_start: 0.9187 (m-30) cc_final: 0.8914 (m-30) REVERT: b 173 LYS cc_start: 0.9410 (tttt) cc_final: 0.9142 (tptt) REVERT: b 202 ASN cc_start: 0.9081 (OUTLIER) cc_final: 0.8291 (t0) REVERT: b 212 TYR cc_start: 0.8381 (m-80) cc_final: 0.7916 (m-80) REVERT: c 11 LEU cc_start: 0.9089 (mt) cc_final: 0.8713 (tt) REVERT: c 18 ASN cc_start: 0.8744 (m-40) cc_final: 0.8225 (p0) REVERT: c 66 THR cc_start: 0.9427 (m) cc_final: 0.8799 (p) REVERT: c 68 HIS cc_start: 0.8969 (m90) cc_final: 0.8461 (m90) REVERT: c 149 LYS cc_start: 0.9010 (OUTLIER) cc_final: 0.8485 (tttp) REVERT: c 166 TRP cc_start: 0.8843 (p-90) cc_final: 0.8404 (p-90) REVERT: c 180 ASP cc_start: 0.8826 (t0) cc_final: 0.8579 (t0) REVERT: c 184 ASN cc_start: 0.9200 (m-40) cc_final: 0.8663 (m110) REVERT: c 200 TRP cc_start: 0.9148 (m-90) cc_final: 0.8240 (m-90) REVERT: c 202 PHE cc_start: 0.8607 (t80) cc_final: 0.8036 (t80) REVERT: d 53 GLN cc_start: 0.9392 (mt0) cc_final: 0.9139 (tt0) REVERT: d 59 LYS cc_start: 0.9510 (ttpt) cc_final: 0.9241 (ttpp) REVERT: d 72 ARG cc_start: 0.9253 (ttp80) cc_final: 0.8946 (ttp80) REVERT: d 74 TYR cc_start: 0.8699 (m-80) cc_final: 0.8361 (m-80) REVERT: d 77 GLU cc_start: 0.9179 (tp30) cc_final: 0.8903 (tp30) REVERT: d 81 LEU cc_start: 0.9327 (OUTLIER) cc_final: 0.8779 (mt) REVERT: d 88 ASN cc_start: 0.9255 (m-40) cc_final: 0.8969 (m110) REVERT: d 104 MET cc_start: 0.8938 (mmt) cc_final: 0.8417 (mmt) REVERT: d 123 MET cc_start: 0.7627 (tpp) cc_final: 0.7063 (tpp) REVERT: e 42 ASN cc_start: 0.9213 (t0) cc_final: 0.8927 (m-40) REVERT: e 54 GLU cc_start: 0.8944 (tp30) cc_final: 0.8504 (tp30) REVERT: e 64 GLU cc_start: 0.8719 (tp30) cc_final: 0.8488 (tp30) REVERT: e 69 ASN cc_start: 0.9351 (m-40) cc_final: 0.8758 (t0) REVERT: e 85 LYS cc_start: 0.9380 (mptt) cc_final: 0.8915 (mtpt) REVERT: e 95 MET cc_start: 0.9184 (OUTLIER) cc_final: 0.8941 (ppp) REVERT: e 122 VAL cc_start: 0.7696 (OUTLIER) cc_final: 0.7466 (m) REVERT: e 123 LEU cc_start: 0.9363 (mt) cc_final: 0.9012 (tt) REVERT: e 134 ASN cc_start: 0.8771 (t0) cc_final: 0.8251 (t0) REVERT: e 144 GLU cc_start: 0.9175 (tm-30) cc_final: 0.8854 (tm-30) REVERT: f 25 TYR cc_start: 0.9282 (m-10) cc_final: 0.8866 (m-80) REVERT: f 40 GLU cc_start: 0.8653 (OUTLIER) cc_final: 0.7965 (tm-30) REVERT: f 75 GLU cc_start: 0.9193 (tm-30) cc_final: 0.8145 (tm-30) REVERT: f 79 ARG cc_start: 0.8774 (ttm110) cc_final: 0.7958 (ttm110) REVERT: f 90 MET cc_start: 0.7569 (mtm) cc_final: 0.6649 (mtm) REVERT: g 6 ILE cc_start: 0.8032 (OUTLIER) cc_final: 0.7558 (mt) REVERT: g 30 MET cc_start: 0.9026 (tpp) cc_final: 0.8422 (tpp) REVERT: g 32 ASP cc_start: 0.8789 (m-30) cc_final: 0.8397 (t0) REVERT: g 75 LYS cc_start: 0.8763 (pttp) cc_final: 0.8509 (pptt) REVERT: g 115 MET cc_start: 0.8016 (mmm) cc_final: 0.7514 (mmm) REVERT: g 147 ASN cc_start: 0.8052 (t0) cc_final: 0.7536 (t0) REVERT: h 4 ASP cc_start: 0.8759 (t0) cc_final: 0.8318 (t0) REVERT: h 41 GLU cc_start: 0.9192 (pp20) cc_final: 0.8983 (pp20) REVERT: h 44 PHE cc_start: 0.9032 (m-80) cc_final: 0.8601 (m-80) REVERT: h 68 LYS cc_start: 0.8927 (pttt) cc_final: 0.8723 (pttt) REVERT: h 76 ARG cc_start: 0.8806 (tpt170) cc_final: 0.8562 (tpt-90) REVERT: h 85 TYR cc_start: 0.9085 (m-80) cc_final: 0.8528 (m-10) REVERT: h 95 MET cc_start: 0.9125 (ttt) cc_final: 0.8721 (ttm) REVERT: h 110 MET cc_start: 0.9011 (OUTLIER) cc_final: 0.8690 (ppp) REVERT: i 29 ILE cc_start: 0.9488 (mm) cc_final: 0.9135 (mp) REVERT: i 79 ARG cc_start: 0.9443 (ttp80) cc_final: 0.8982 (ttp80) REVERT: i 102 PHE cc_start: 0.8368 (m-80) cc_final: 0.7597 (m-80) REVERT: j 16 ARG cc_start: 0.9417 (tpp80) cc_final: 0.9167 (tpp80) REVERT: j 32 THR cc_start: 0.7470 (OUTLIER) cc_final: 0.7247 (p) REVERT: j 40 ILE cc_start: 0.9191 (OUTLIER) cc_final: 0.8939 (tp) REVERT: j 45 ARG cc_start: 0.8930 (mmm160) cc_final: 0.8678 (mmm160) REVERT: j 46 LYS cc_start: 0.9182 (mtmm) cc_final: 0.8607 (mtmm) REVERT: j 56 HIS cc_start: 0.8710 (t-90) cc_final: 0.8389 (t-90) REVERT: j 59 LYS cc_start: 0.7808 (ttpt) cc_final: 0.7466 (ttpt) REVERT: j 75 ASP cc_start: 0.8102 (OUTLIER) cc_final: 0.7478 (t70) REVERT: j 88 MET cc_start: 0.7103 (mmm) cc_final: 0.6675 (ttt) REVERT: k 12 ARG cc_start: 0.8155 (OUTLIER) cc_final: 0.6800 (pmm150) REVERT: k 63 GLN cc_start: 0.9012 (tm-30) cc_final: 0.8694 (pp30) REVERT: k 67 GLU cc_start: 0.8561 (mp0) cc_final: 0.8084 (mp0) REVERT: k 84 MET cc_start: 0.8269 (ttt) cc_final: 0.7611 (ppp) REVERT: k 93 GLU cc_start: 0.8518 (tm-30) cc_final: 0.8085 (tm-30) REVERT: k 124 LYS cc_start: 0.8892 (pttp) cc_final: 0.8605 (pttp) REVERT: l 71 HIS cc_start: 0.7899 (p90) cc_final: 0.7347 (p-80) REVERT: l 101 LEU cc_start: 0.9554 (mt) cc_final: 0.9313 (tp) REVERT: l 110 LYS cc_start: 0.9491 (mmtt) cc_final: 0.8894 (mmtm) REVERT: l 120 ARG cc_start: 0.9012 (OUTLIER) cc_final: 0.7932 (ttt90) REVERT: l 122 LYS cc_start: 0.8462 (tptm) cc_final: 0.8262 (tptm) REVERT: m 11 HIS cc_start: 0.9105 (t70) cc_final: 0.8299 (t-90) REVERT: m 80 MET cc_start: 0.9133 (mtt) cc_final: 0.8476 (mmt) REVERT: n 65 ARG cc_start: 0.8754 (mtt180) cc_final: 0.8457 (mtp180) REVERT: n 92 GLU cc_start: 0.9332 (mm-30) cc_final: 0.8765 (mm-30) REVERT: o 17 ASP cc_start: 0.8954 (p0) cc_final: 0.8539 (p0) REVERT: o 53 ARG cc_start: 0.9020 (OUTLIER) cc_final: 0.8390 (ttm-80) REVERT: p 1 MET cc_start: 0.9038 (tmm) cc_final: 0.8669 (tmm) REVERT: p 13 LYS cc_start: 0.9234 (mmtm) cc_final: 0.8930 (mmtt) REVERT: p 16 PHE cc_start: 0.8541 (t80) cc_final: 0.8225 (t80) REVERT: p 17 TYR cc_start: 0.8116 (m-80) cc_final: 0.7682 (m-80) REVERT: p 32 PHE cc_start: 0.9114 (p90) cc_final: 0.7785 (p90) REVERT: p 35 ARG cc_start: 0.8980 (tmm-80) cc_final: 0.8320 (ttt-90) REVERT: q 10 ARG cc_start: 0.8671 (tpp80) cc_final: 0.8290 (tpp80) REVERT: q 29 LYS cc_start: 0.9692 (ttmm) cc_final: 0.9458 (ttmm) REVERT: q 42 LYS cc_start: 0.8667 (mtmm) cc_final: 0.8371 (mtmm) REVERT: q 76 ARG cc_start: 0.8927 (ptt90) cc_final: 0.8429 (ppt90) REVERT: r 37 LYS cc_start: 0.9330 (mmmt) cc_final: 0.9060 (mmmt) REVERT: r 39 VAL cc_start: 0.9825 (t) cc_final: 0.9565 (m) REVERT: r 49 LYS cc_start: 0.9117 (pttm) cc_final: 0.8855 (tttt) REVERT: r 59 LYS cc_start: 0.9641 (OUTLIER) cc_final: 0.9365 (ptmt) REVERT: r 60 ARG cc_start: 0.9091 (mtp180) cc_final: 0.8546 (mmm-85) REVERT: s 9 PHE cc_start: 0.8420 (t80) cc_final: 0.8139 (t80) REVERT: s 23 GLU cc_start: 0.8463 (pt0) cc_final: 0.8196 (pt0) REVERT: s 27 LYS cc_start: 0.8523 (OUTLIER) cc_final: 0.8239 (mppt) REVERT: s 40 PHE cc_start: 0.7736 (OUTLIER) cc_final: 0.6764 (m-80) REVERT: s 43 MET cc_start: 0.8386 (mmm) cc_final: 0.8150 (mmm) REVERT: s 77 ARG cc_start: 0.8952 (OUTLIER) cc_final: 0.8456 (mtt-85) REVERT: t 14 GLU cc_start: 0.9471 (mm-30) cc_final: 0.9023 (mm-30) REVERT: t 28 ARG cc_start: 0.9420 (ttm110) cc_final: 0.9128 (ttp-110) REVERT: t 58 ASP cc_start: 0.8136 (m-30) cc_final: 0.7836 (m-30) REVERT: t 69 ASN cc_start: 0.9245 (m110) cc_final: 0.8915 (m110) REVERT: u 46 ARG cc_start: 0.8891 (tpp80) cc_final: 0.8365 (tpp80) REVERT: v 133 ARG cc_start: 0.9534 (ttp80) cc_final: 0.9297 (ttp-110) REVERT: v 134 MET cc_start: 0.9309 (OUTLIER) cc_final: 0.8895 (tpt) REVERT: v 144 TRP cc_start: 0.8806 (m-10) cc_final: 0.8029 (m100) REVERT: v 155 GLU cc_start: 0.9007 (mt-10) cc_final: 0.8797 (mp0) REVERT: v 203 VAL cc_start: 0.9152 (t) cc_final: 0.8761 (p) REVERT: v 225 ASP cc_start: 0.7476 (m-30) cc_final: 0.6470 (p0) REVERT: v 238 ASN cc_start: 0.8354 (p0) cc_final: 0.7541 (p0) REVERT: v 260 GLU cc_start: 0.8803 (pm20) cc_final: 0.8194 (pm20) REVERT: v 287 GLN cc_start: 0.9325 (mt0) cc_final: 0.8927 (mm-40) REVERT: v 290 GLU cc_start: 0.9249 (mt-10) cc_final: 0.8705 (mp0) REVERT: v 307 ASN cc_start: 0.7524 (m-40) cc_final: 0.6930 (t0) REVERT: v 312 PHE cc_start: 0.9347 (m-10) cc_final: 0.9105 (m-10) REVERT: v 319 ASP cc_start: 0.8898 (m-30) cc_final: 0.8648 (m-30) REVERT: w 100 TYR cc_start: 0.8712 (m-80) cc_final: 0.8296 (m-80) REVERT: w 171 TRP cc_start: 0.6024 (t-100) cc_final: 0.5527 (t-100) REVERT: w 294 ASP cc_start: 0.9061 (m-30) cc_final: 0.8758 (p0) REVERT: w 318 MET cc_start: 0.8605 (OUTLIER) cc_final: 0.8145 (mmp) REVERT: w 329 MET cc_start: 0.8953 (OUTLIER) cc_final: 0.8668 (mtt) REVERT: w 360 TYR cc_start: 0.9256 (m-80) cc_final: 0.8904 (m-80) REVERT: w 384 MET cc_start: 0.8377 (mmt) cc_final: 0.8131 (mmt) REVERT: w 385 MET cc_start: 0.7019 (ttp) cc_final: 0.5802 (tmm) REVERT: w 428 PHE cc_start: 0.8393 (m-80) cc_final: 0.7949 (m-80) REVERT: w 496 ASP cc_start: 0.8806 (m-30) cc_final: 0.8000 (m-30) REVERT: z 12 ARG cc_start: 0.8843 (ttp80) cc_final: 0.8549 (tmm-80) outliers start: 337 outliers final: 285 residues processed: 2111 average time/residue: 1.3460 time to fit residues: 4899.9525 Evaluate side-chains 2244 residues out of total 5434 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 1925 time to evaluate : 6.588 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 8 THR Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 44 ASN Chi-restraints excluded: chain C residue 71 ASP Chi-restraints excluded: chain C residue 133 ASN Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 179 GLU Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 263 ASP Chi-restraints excluded: chain D residue 58 ASN Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 86 GLU Chi-restraints excluded: chain D residue 108 ASP Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 170 VAL Chi-restraints excluded: chain D residue 199 SER Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 10 SER Chi-restraints excluded: chain E residue 19 PHE Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 48 THR Chi-restraints excluded: chain E residue 51 GLU Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 75 SER Chi-restraints excluded: chain E residue 77 ILE Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 116 ASP Chi-restraints excluded: chain E residue 119 ILE Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain E residue 195 GLN Chi-restraints excluded: chain F residue 15 LEU Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 120 SER Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 148 VAL Chi-restraints excluded: chain F residue 151 LEU Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain F residue 155 ILE Chi-restraints excluded: chain G residue 10 VAL Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain G residue 55 ASP Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 73 ASN Chi-restraints excluded: chain H residue 132 PHE Chi-restraints excluded: chain I residue 10 LEU Chi-restraints excluded: chain I residue 58 ILE Chi-restraints excluded: chain J residue 14 ASP Chi-restraints excluded: chain J residue 60 ASP Chi-restraints excluded: chain J residue 118 MET Chi-restraints excluded: chain J residue 131 ASN Chi-restraints excluded: chain J residue 132 HIS Chi-restraints excluded: chain J residue 139 VAL Chi-restraints excluded: chain K residue 8 LEU Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 28 SER Chi-restraints excluded: chain K residue 32 TYR Chi-restraints excluded: chain K residue 57 VAL Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 69 VAL Chi-restraints excluded: chain K residue 100 PHE Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 80 SER Chi-restraints excluded: chain L residue 85 VAL Chi-restraints excluded: chain L residue 95 LEU Chi-restraints excluded: chain L residue 111 ILE Chi-restraints excluded: chain M residue 7 THR Chi-restraints excluded: chain M residue 104 GLU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain N residue 14 SER Chi-restraints excluded: chain N residue 34 ILE Chi-restraints excluded: chain N residue 46 ARG Chi-restraints excluded: chain N residue 53 THR Chi-restraints excluded: chain N residue 57 THR Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 83 LEU Chi-restraints excluded: chain N residue 113 ILE Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 27 VAL Chi-restraints excluded: chain O residue 53 THR Chi-restraints excluded: chain O residue 62 LEU Chi-restraints excluded: chain O residue 67 ASN Chi-restraints excluded: chain P residue 46 VAL Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 91 VAL Chi-restraints excluded: chain Q residue 8 ILE Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain Q residue 106 THR Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain S residue 13 SER Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 24 ILE Chi-restraints excluded: chain S residue 39 THR Chi-restraints excluded: chain S residue 45 VAL Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 69 LEU Chi-restraints excluded: chain S residue 71 VAL Chi-restraints excluded: chain S residue 96 ILE Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain T residue 59 ASN Chi-restraints excluded: chain T residue 74 ILE Chi-restraints excluded: chain T residue 87 LEU Chi-restraints excluded: chain U residue 8 ASP Chi-restraints excluded: chain U residue 17 ASP Chi-restraints excluded: chain U residue 42 LYS Chi-restraints excluded: chain U residue 65 GLN Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 86 PHE Chi-restraints excluded: chain U residue 87 GLU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 68 LYS Chi-restraints excluded: chain V residue 90 ASP Chi-restraints excluded: chain W residue 13 GLU Chi-restraints excluded: chain W residue 26 SER Chi-restraints excluded: chain W residue 34 VAL Chi-restraints excluded: chain W residue 58 LYS Chi-restraints excluded: chain W residue 67 VAL Chi-restraints excluded: chain W residue 72 ASN Chi-restraints excluded: chain X residue 24 THR Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain Y residue 13 GLU Chi-restraints excluded: chain Y residue 28 LEU Chi-restraints excluded: chain 0 residue 8 THR Chi-restraints excluded: chain 0 residue 14 MET Chi-restraints excluded: chain 0 residue 24 VAL Chi-restraints excluded: chain 0 residue 38 LEU Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 1 residue 41 VAL Chi-restraints excluded: chain 1 residue 42 VAL Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 49 LYS Chi-restraints excluded: chain 2 residue 4 THR Chi-restraints excluded: chain 2 residue 24 THR Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 3 residue 61 LEU Chi-restraints excluded: chain 4 residue 3 VAL Chi-restraints excluded: chain 4 residue 13 ASN Chi-restraints excluded: chain 4 residue 23 ILE Chi-restraints excluded: chain 4 residue 35 GLN Chi-restraints excluded: chain 5 residue 5 LEU Chi-restraints excluded: chain 5 residue 58 THR Chi-restraints excluded: chain 5 residue 82 ILE Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 41 ASN Chi-restraints excluded: chain b residue 93 HIS Chi-restraints excluded: chain b residue 116 LEU Chi-restraints excluded: chain b residue 150 ILE Chi-restraints excluded: chain b residue 152 ASP Chi-restraints excluded: chain b residue 153 MET Chi-restraints excluded: chain b residue 178 LEU Chi-restraints excluded: chain b residue 189 ASN Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 193 ASP Chi-restraints excluded: chain b residue 198 VAL Chi-restraints excluded: chain b residue 202 ASN Chi-restraints excluded: chain b residue 204 ASP Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 43 THR Chi-restraints excluded: chain c residue 110 LEU Chi-restraints excluded: chain c residue 149 LYS Chi-restraints excluded: chain c residue 164 THR Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 190 THR Chi-restraints excluded: chain c residue 191 THR Chi-restraints excluded: chain c residue 199 VAL Chi-restraints excluded: chain d residue 29 THR Chi-restraints excluded: chain d residue 66 VAL Chi-restraints excluded: chain d residue 81 LEU Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 98 ASP Chi-restraints excluded: chain d residue 116 LEU Chi-restraints excluded: chain d residue 190 LEU Chi-restraints excluded: chain e residue 23 THR Chi-restraints excluded: chain e residue 28 ARG Chi-restraints excluded: chain e residue 29 ILE Chi-restraints excluded: chain e residue 71 ILE Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 91 SER Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 116 VAL Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 122 VAL Chi-restraints excluded: chain e residue 145 ASN Chi-restraints excluded: chain e residue 147 ASN Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 40 GLU Chi-restraints excluded: chain f residue 47 LEU Chi-restraints excluded: chain f residue 55 HIS Chi-restraints excluded: chain f residue 68 GLN Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain g residue 6 ILE Chi-restraints excluded: chain g residue 11 ILE Chi-restraints excluded: chain g residue 19 SER Chi-restraints excluded: chain g residue 21 LEU Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain h residue 37 ASN Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 110 MET Chi-restraints excluded: chain i residue 26 LYS Chi-restraints excluded: chain i residue 30 ASN Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 52 GLU Chi-restraints excluded: chain i residue 55 ASP Chi-restraints excluded: chain i residue 61 ASP Chi-restraints excluded: chain i residue 62 LEU Chi-restraints excluded: chain i residue 83 THR Chi-restraints excluded: chain j residue 32 THR Chi-restraints excluded: chain j residue 40 ILE Chi-restraints excluded: chain j residue 42 LEU Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 69 THR Chi-restraints excluded: chain j residue 75 ASP Chi-restraints excluded: chain j residue 76 ILE Chi-restraints excluded: chain j residue 91 ASP Chi-restraints excluded: chain k residue 12 ARG Chi-restraints excluded: chain k residue 14 GLN Chi-restraints excluded: chain k residue 16 SER Chi-restraints excluded: chain k residue 17 ASP Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 45 THR Chi-restraints excluded: chain k residue 94 SER Chi-restraints excluded: chain k residue 95 THR Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain l residue 4 ASN Chi-restraints excluded: chain l residue 14 LYS Chi-restraints excluded: chain l residue 40 THR Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 81 ILE Chi-restraints excluded: chain l residue 108 ASP Chi-restraints excluded: chain l residue 120 ARG Chi-restraints excluded: chain m residue 3 ILE Chi-restraints excluded: chain m residue 6 ILE Chi-restraints excluded: chain m residue 18 LEU Chi-restraints excluded: chain m residue 24 VAL Chi-restraints excluded: chain m residue 26 LYS Chi-restraints excluded: chain m residue 27 THR Chi-restraints excluded: chain m residue 56 ARG Chi-restraints excluded: chain m residue 61 LYS Chi-restraints excluded: chain n residue 15 LEU Chi-restraints excluded: chain n residue 20 PHE Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain o residue 14 PHE Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 53 ARG Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 58 MET Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 36 VAL Chi-restraints excluded: chain p residue 52 LEU Chi-restraints excluded: chain p residue 69 ASP Chi-restraints excluded: chain p residue 74 LEU Chi-restraints excluded: chain q residue 27 PHE Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 51 GLU Chi-restraints excluded: chain q residue 56 ASP Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain r residue 41 SER Chi-restraints excluded: chain r residue 59 LYS Chi-restraints excluded: chain s residue 11 ASP Chi-restraints excluded: chain s residue 12 LEU Chi-restraints excluded: chain s residue 13 HIS Chi-restraints excluded: chain s residue 27 LYS Chi-restraints excluded: chain s residue 32 THR Chi-restraints excluded: chain s residue 40 PHE Chi-restraints excluded: chain s residue 50 VAL Chi-restraints excluded: chain s residue 59 VAL Chi-restraints excluded: chain s residue 66 VAL Chi-restraints excluded: chain s residue 77 ARG Chi-restraints excluded: chain t residue 19 HIS Chi-restraints excluded: chain t residue 65 LEU Chi-restraints excluded: chain t residue 82 ILE Chi-restraints excluded: chain u residue 28 LEU Chi-restraints excluded: chain u residue 43 GLU Chi-restraints excluded: chain u residue 52 VAL Chi-restraints excluded: chain v residue 106 ASP Chi-restraints excluded: chain v residue 115 VAL Chi-restraints excluded: chain v residue 134 MET Chi-restraints excluded: chain v residue 146 VAL Chi-restraints excluded: chain v residue 166 ILE Chi-restraints excluded: chain v residue 169 ASP Chi-restraints excluded: chain v residue 187 VAL Chi-restraints excluded: chain v residue 199 SER Chi-restraints excluded: chain v residue 202 THR Chi-restraints excluded: chain v residue 226 THR Chi-restraints excluded: chain v residue 239 THR Chi-restraints excluded: chain v residue 245 ARG Chi-restraints excluded: chain v residue 248 HIS Chi-restraints excluded: chain v residue 257 CYS Chi-restraints excluded: chain v residue 262 SER Chi-restraints excluded: chain v residue 274 LEU Chi-restraints excluded: chain v residue 278 ILE Chi-restraints excluded: chain v residue 323 ASN Chi-restraints excluded: chain v residue 344 ILE Chi-restraints excluded: chain v residue 351 ASP Chi-restraints excluded: chain w residue 29 ILE Chi-restraints excluded: chain w residue 114 ASP Chi-restraints excluded: chain w residue 142 ASN Chi-restraints excluded: chain w residue 152 MET Chi-restraints excluded: chain w residue 173 ILE Chi-restraints excluded: chain w residue 187 LYS Chi-restraints excluded: chain w residue 215 LEU Chi-restraints excluded: chain w residue 222 ASP Chi-restraints excluded: chain w residue 227 LEU Chi-restraints excluded: chain w residue 274 GLU Chi-restraints excluded: chain w residue 313 ASP Chi-restraints excluded: chain w residue 318 MET Chi-restraints excluded: chain w residue 329 MET Chi-restraints excluded: chain w residue 393 PHE Chi-restraints excluded: chain w residue 416 LEU Chi-restraints excluded: chain w residue 482 PHE Chi-restraints excluded: chain w residue 499 ASP Chi-restraints excluded: chain w residue 508 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1102 random chunks: chunk 694 optimal weight: 10.0000 chunk 931 optimal weight: 0.3980 chunk 267 optimal weight: 20.0000 chunk 806 optimal weight: 0.8980 chunk 129 optimal weight: 20.0000 chunk 242 optimal weight: 20.0000 chunk 875 optimal weight: 0.5980 chunk 366 optimal weight: 20.0000 chunk 899 optimal weight: 2.9990 chunk 110 optimal weight: 30.0000 chunk 161 optimal weight: 20.0000 overall best weight: 2.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 59 GLN C 162 GLN ** D 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 22 GLN N 23 ASN ** P 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN ** S 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 58 ASN k 14 GLN ** k 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 34 GLN ** o 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 59 HIS q 30 HIS ** t 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 235 GLN w 392 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3206 r_free = 0.3206 target = 0.059788 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.2897 r_free = 0.2897 target = 0.048521 restraints weight = 848965.669| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 51)----------------| | r_work = 0.2934 r_free = 0.2934 target = 0.050068 restraints weight = 262689.814| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 67)----------------| | r_work = 0.2956 r_free = 0.2956 target = 0.050975 restraints weight = 128982.640| |-----------------------------------------------------------------------------| r_work (final): 0.2951 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8640 moved from start: 0.7001 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.079 164156 Z= 0.177 Angle : 0.654 16.910 244652 Z= 0.330 Chirality : 0.034 0.333 31137 Planarity : 0.005 0.081 13786 Dihedral : 23.863 179.538 79811 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 21.91 Ramachandran Plot: Outliers : 0.24 % Allowed : 9.41 % Favored : 90.34 % Rotamer: Outliers : 5.51 % Allowed : 34.68 % Favored : 59.80 % 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: -1.76 (0.10), residues: 6535 helix: -0.01 (0.11), residues: 2035 sheet: -1.22 (0.16), residues: 1049 loop : -1.90 (0.10), residues: 3451 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.068 0.002 TRP b 95 HIS 0.010 0.001 HIS b 17 PHE 0.060 0.003 PHE f 78 TYR 0.027 0.002 TYR v 172 ARG 0.025 0.001 ARG h 87 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 65440.90 seconds wall clock time: 1131 minutes 49.75 seconds (67909.75 seconds total)