Starting phenix.real_space_refine on Mon Mar 18 17:00:14 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ap4_15558/03_2024/8ap4_15558_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ap4_15558/03_2024/8ap4_15558.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ap4_15558/03_2024/8ap4_15558_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ap4_15558/03_2024/8ap4_15558_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ap4_15558/03_2024/8ap4_15558_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ap4_15558/03_2024/8ap4_15558.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ap4_15558/03_2024/8ap4_15558.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ap4_15558/03_2024/8ap4_15558_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ap4_15558/03_2024/8ap4_15558_updated.pdb" } resolution = 3.0 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= 0.011 sd= 0.085 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 2940 5.49 5 S 81 5.16 5 C 44136 2.51 5 N 16545 2.21 5 O 24912 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "0 TYR 21": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 80": "OE1" <-> "OE2" Residue "A TYR 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 72": "OD1" <-> "OD2" Residue "c TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 114": "OD1" <-> "OD2" Residue "d PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 17": "OE1" <-> "OE2" Residue "d ASP 18": "OD1" <-> "OD2" Residue "d GLU 168": "OE1" <-> "OE2" Residue "e GLU 16": "OE1" <-> "OE2" Residue "e GLU 127": "OE1" <-> "OE2" Residue "e GLU 144": "OE1" <-> "OE2" Residue "e ASP 145": "OD1" <-> "OD2" Residue "e GLU 155": "OE1" <-> "OE2" Residue "e GLU 198": "OE1" <-> "OE2" Residue "f TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 46": "OD1" <-> "OD2" Residue "f TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 142": "OD1" <-> "OD2" Residue "f ASP 144": "OD1" <-> "OD2" Residue "f ASP 163": "OD1" <-> "OD2" Residue "f ASP 174": "OD1" <-> "OD2" Residue "g ASP 39": "OD1" <-> "OD2" Residue "g GLU 81": "OE1" <-> "OE2" Residue "h TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 14": "OD1" <-> "OD2" Residue "i TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 43": "OE1" <-> "OE2" Residue "i ASP 71": "OD1" <-> "OD2" Residue "i TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 37": "OD1" <-> "OD2" Residue "j ASP 80": "OD1" <-> "OD2" Residue "j GLU 110": "OE1" <-> "OE2" Residue "k GLU 86": "OE1" <-> "OE2" Residue "k GLU 106": "OE1" <-> "OE2" Residue "l PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 112": "OE1" <-> "OE2" Residue "o ASP 16": "OD1" <-> "OD2" Residue "o GLU 27": "OE1" <-> "OE2" Residue "o GLU 34": "OE1" <-> "OE2" Residue "o PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 102": "OE1" <-> "OE2" Residue "o GLU 112": "OE1" <-> "OE2" Residue "p GLU 89": "OE1" <-> "OE2" Residue "p ASP 97": "OD1" <-> "OD2" Residue "q PHE 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 67": "OD1" <-> "OD2" Residue "s TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 89": "OD1" <-> "OD2" Residue "u ASP 43": "OD1" <-> "OD2" Residue "u GLU 55": "OE1" <-> "OE2" Residue "u TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 56": "OD1" <-> "OD2" Residue "w ASP 60": "OD1" <-> "OD2" Residue "w GLU 76": "OE1" <-> "OE2" Residue "x GLU 5": "OE1" <-> "OE2" Residue "y GLU 39": "OE1" <-> "OE2" Residue "z GLU 36": "OE1" <-> "OE2" Residue "z ASP 46": "OD1" <-> "OD2" Residue "z TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 88614 Number of models: 1 Model: "" Number of chains: 33 Chain: "0" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 417 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 2, 'TRANS': 48} Chain: "1" 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: "2" 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: "3" 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: "4" Number of atoms: 373 Number of conformers: 1 Conformer: "" Number of residues, atoms: 48, 373 Classifications: {'peptide': 48} Link IDs: {'PTRANS': 2, 'TRANS': 45} Chain: "A" Number of atoms: 820 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 820 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 2, 'TRANS': 99} Chain: "Z" Number of atoms: 1521 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 1521 Classifications: {'RNA': 71} Modifications used: {'rna2p_pur': 7, 'rna2p_pyr': 4, 'rna3p_pur': 31, 'rna3p_pyr': 29} Link IDs: {'rna2p': 11, 'rna3p': 59} Chain breaks: 1 Chain: "a" Number of atoms: 59067 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2750, 59067 Classifications: {'RNA': 2750} Modifications used: {'rna2p': 6, 'rna2p_pur': 268, 'rna2p_pyr': 140, 'rna3p': 16, 'rna3p_pur': 1316, 'rna3p_pyr': 1004} Link IDs: {'rna2p': 413, 'rna3p': 2336} Chain breaks: 4 Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 39 Unresolved non-hydrogen dihedrals: 9 Chain: "b" Number of atoms: 2549 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 2549 Classifications: {'RNA': 119} Modifications used: {'rna2p_pur': 7, 'rna2p_pyr': 6, 'rna3p_pur': 57, 'rna3p_pyr': 49} Link IDs: {'rna2p': 13, 'rna3p': 105} 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: 303 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 303 Classifications: {'peptide': 41} Link IDs: {'PTRANS': 2, 'TRANS': 38} Chain: "i" 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: "j" Number of atoms: 946 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 946 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 5, 'TRANS': 117} Chain: "k" Number of atoms: 1053 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1053 Classifications: {'peptide': 144} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 139} Chain: "l" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1066 Classifications: {'peptide': 135} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 127} Chain: "m" Number of atoms: 945 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 945 Classifications: {'peptide': 118} Link IDs: {'PTRANS': 4, 'TRANS': 113} Chain: "n" 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: "o" 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: "p" 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: "q" 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: "r" 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: "s" 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: "t" 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: "u" 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: "v" Number of atoms: 592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 592 Classifications: {'peptide': 78} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 76} Chain: "w" 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: "x" Number of atoms: 501 Number of conformers: 1 Conformer: "" Number of residues, atoms: 62, 501 Classifications: {'peptide': 62} Modifications used: {'COO': 1} Link IDs: {'TRANS': 61} Chain: "y" 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: "z" 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} Time building chain proxies: 35.80, per 1000 atoms: 0.40 Number of scatterers: 88614 At special positions: 0 Unit cell: (228.228, 191.444, 216.524, 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 81 16.00 P 2940 15.00 O 24912 8.00 N 16545 7.00 C 44136 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS 4 18 " - pdb=" SG CYS 4 37 " distance=2.03 Simple disulfide: pdb=" SG CYS 4 37 " - pdb=" SG CYS 4 40 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 45.23 Conformation dependent library (CDL) restraints added in 4.7 seconds 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5962 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 91 helices and 48 sheets defined 26.5% alpha, 19.3% beta 1022 base pairs and 1534 stacking pairs defined. Time for finding SS restraints: 46.36 Creating SS restraints... Processing helix chain '1' and resid 9 through 16 Processing helix chain '1' and resid 18 through 23 Processing helix chain '1' and resid 25 through 37 Processing helix chain '2' and resid 8 through 11 No H-bonds generated for 'chain '2' and resid 8 through 11' Processing helix chain '2' and resid 38 through 45 Processing helix chain '2' and resid 52 through 61 removed outlier: 4.245A pdb=" N GLY 2 56 " --> pdb=" O LYS 2 52 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N LEU 2 57 " --> pdb=" O GLY 2 53 " (cutoff:3.500A) Processing helix chain '3' and resid 31 through 33 No H-bonds generated for 'chain '3' and resid 31 through 33' Processing helix chain '4' and resid 42 through 45 No H-bonds generated for 'chain '4' and resid 42 through 45' Processing helix chain 'A' and resid 11 through 18 Processing helix chain 'A' and resid 24 through 32 Processing helix chain 'A' and resid 78 through 84 removed outlier: 4.046A pdb=" N LEU A 83 " --> pdb=" O SER A 79 " (cutoff:3.500A) Processing helix chain 'A' and resid 89 through 105 Processing helix chain 'c' and resid 11 through 14 No H-bonds generated for 'chain 'c' and resid 11 through 14' Processing helix chain 'c' and resid 31 through 33 No H-bonds generated for 'chain 'c' and resid 31 through 33' Processing helix chain 'c' and resid 198 through 202 removed outlier: 3.577A pdb=" N MET c 201 " --> pdb=" O ALA c 198 " (cutoff:3.500A) Processing helix chain 'c' and resid 208 through 213 Processing helix chain 'c' and resid 264 through 266 No H-bonds generated for 'chain 'c' and resid 264 through 266' Processing helix chain 'd' and resid 40 through 43 No H-bonds generated for 'chain 'd' and resid 40 through 43' Processing helix chain 'd' and resid 62 through 71 removed outlier: 3.702A pdb=" N ALA d 71 " --> pdb=" O HIS d 67 " (cutoff:3.500A) Processing helix chain 'd' and resid 99 through 101 No H-bonds generated for 'chain 'd' and resid 99 through 101' Processing helix chain 'd' and resid 121 through 125 Processing helix chain 'e' and resid 16 through 20 Processing helix chain 'e' and resid 25 through 39 Processing helix chain 'e' and resid 98 through 114 Processing helix chain 'e' and resid 131 through 141 Processing helix chain 'e' and resid 155 through 163 removed outlier: 4.007A pdb=" N ASN e 163 " --> pdb=" O LEU e 159 " (cutoff:3.500A) Processing helix chain 'e' and resid 172 through 174 No H-bonds generated for 'chain 'e' and resid 172 through 174' Processing helix chain 'e' and resid 177 through 182 Processing helix chain 'e' and resid 190 through 199 Processing helix chain 'f' and resid 3 through 20 removed outlier: 3.900A pdb=" N VAL f 12 " --> pdb=" O TYR f 8 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N VAL f 13 " --> pdb=" O LYS f 9 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N LYS f 14 " --> pdb=" O ASP f 10 " (cutoff:3.500A) Processing helix chain 'f' and resid 25 through 27 No H-bonds generated for 'chain 'f' and resid 25 through 27' Processing helix chain 'f' and resid 41 through 44 removed outlier: 3.573A pdb=" N ILE f 44 " --> pdb=" O GLY f 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 41 through 44' Processing helix chain 'f' and resid 48 through 61 Processing helix chain 'f' and resid 93 through 110 removed outlier: 3.618A pdb=" N PHE f 99 " --> pdb=" O MET f 96 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N ALA f 107 " --> pdb=" O ILE f 104 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N VAL f 108 " --> pdb=" O THR f 105 " (cutoff:3.500A) Proline residue: f 109 - end of helix Processing helix chain 'f' and resid 163 through 172 Processing helix chain 'g' and resid 3 through 6 No H-bonds generated for 'chain 'g' and resid 3 through 6' Processing helix chain 'g' and resid 62 through 80 Processing helix chain 'g' and resid 138 through 152 removed outlier: 4.345A pdb=" N ARG g 152 " --> pdb=" O LEU g 148 " (cutoff:3.500A) Processing helix chain 'h' and resid 23 through 29 Processing helix chain 'i' and resid 25 through 37 Processing helix chain 'i' and resid 59 through 61 No H-bonds generated for 'chain 'i' and resid 59 through 61' Processing helix chain 'i' and resid 66 through 71 removed outlier: 4.234A pdb=" N ARG i 69 " --> pdb=" O GLY i 66 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASP i 71 " --> pdb=" O LYS i 68 " (cutoff:3.500A) Processing helix chain 'i' and resid 89 through 95 Processing helix chain 'i' and resid 97 through 108 removed outlier: 4.643A pdb=" N ILE i 101 " --> pdb=" O PRO i 97 " (cutoff:3.500A) Processing helix chain 'i' and resid 113 through 121 removed outlier: 3.931A pdb=" N LYS i 121 " --> pdb=" O ALA i 117 " (cutoff:3.500A) Processing helix chain 'j' and resid 113 through 118 Processing helix chain 'k' and resid 37 through 40 No H-bonds generated for 'chain 'k' and resid 37 through 40' Processing helix chain 'k' and resid 57 through 60 No H-bonds generated for 'chain 'k' and resid 57 through 60' Processing helix chain 'k' and resid 69 through 72 Processing helix chain 'k' and resid 79 through 82 No H-bonds generated for 'chain 'k' and resid 79 through 82' Processing helix chain 'k' and resid 92 through 98 Processing helix chain 'k' and resid 129 through 138 Processing helix chain 'l' and resid 43 through 57 Processing helix chain 'l' and resid 110 through 123 removed outlier: 3.594A pdb=" N ALA l 122 " --> pdb=" O LYS l 118 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N LYS l 123 " --> pdb=" O LEU l 119 " (cutoff:3.500A) Processing helix chain 'm' and resid 14 through 31 Processing helix chain 'm' and resid 38 through 55 removed outlier: 4.093A pdb=" N ARG m 46 " --> pdb=" O LYS m 42 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N VAL m 47 " --> pdb=" O GLU m 43 " (cutoff:3.500A) Proline residue: m 50 - end of helix Processing helix chain 'm' and resid 60 through 68 Processing helix chain 'm' and resid 73 through 81 Processing helix chain 'm' and resid 83 through 86 No H-bonds generated for 'chain 'm' and resid 83 through 86' Processing helix chain 'n' and resid 3 through 21 removed outlier: 4.424A pdb=" N ARG n 13 " --> pdb=" O ARG n 9 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N ALA n 14 " --> pdb=" O ARG n 10 " (cutoff:3.500A) Processing helix chain 'n' and resid 56 through 61 removed outlier: 4.861A pdb=" N GLN n 61 " --> pdb=" O ALA n 57 " (cutoff:3.500A) Processing helix chain 'n' and resid 68 through 85 Processing helix chain 'n' and resid 102 through 112 Processing helix chain 'o' and resid 3 through 10 Processing helix chain 'o' and resid 54 through 56 No H-bonds generated for 'chain 'o' and resid 54 through 56' Processing helix chain 'o' and resid 98 through 102 Processing helix chain 'p' and resid 7 through 21 Processing helix chain 'p' and resid 26 through 29 Processing helix chain 'p' and resid 32 through 72 removed outlier: 3.826A pdb=" N GLN p 37 " --> pdb=" O ARG p 33 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ARG p 51 " --> pdb=" O TYR p 47 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N LYS p 54 " --> pdb=" O ARG p 50 " (cutoff:3.500A) Processing helix chain 'p' and resid 76 through 85 Processing helix chain 'p' and resid 92 through 101 Processing helix chain 'p' and resid 103 through 117 Processing helix chain 'r' and resid 14 through 24 removed outlier: 3.687A pdb=" N VAL r 20 " --> pdb=" O LYS r 16 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N LEU r 23 " --> pdb=" O LEU r 19 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ILE r 24 " --> pdb=" O VAL r 20 " (cutoff:3.500A) Processing helix chain 'r' and resid 29 through 38 removed outlier: 3.714A pdb=" N TYR r 38 " --> pdb=" O ASP r 34 " (cutoff:3.500A) Processing helix chain 'r' and resid 42 through 61 Processing helix chain 'r' and resid 89 through 91 No H-bonds generated for 'chain 'r' and resid 89 through 91' Processing helix chain 's' and resid 4 through 10 Processing helix chain 's' and resid 18 through 26 Processing helix chain 's' and resid 40 through 51 Processing helix chain 't' and resid 67 through 69 No H-bonds generated for 'chain 't' and resid 67 through 69' Processing helix chain 'u' and resid 14 through 22 Processing helix chain 'u' and resid 44 through 52 removed outlier: 3.572A pdb=" N ALA u 52 " --> pdb=" O MET u 48 " (cutoff:3.500A) Processing helix chain 'u' and resid 54 through 58 Processing helix chain 'w' and resid 53 through 62 Processing helix chain 'w' and resid 64 through 74 Processing helix chain 'x' and resid 3 through 7 Processing helix chain 'x' and resid 11 through 34 Processing helix chain 'x' and resid 41 through 60 removed outlier: 3.569A pdb=" N ARG x 47 " --> pdb=" O LEU x 43 " (cutoff:3.500A) Processing helix chain 'y' and resid 18 through 27 Processing helix chain 'y' and resid 42 through 50 Processing helix chain 'z' and resid 10 through 20 removed outlier: 4.739A pdb=" N HIS z 19 " --> pdb=" O MET z 15 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N ASP z 20 " --> pdb=" O ARG z 16 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain '0' and resid 20 through 25 Processing sheet with id= B, first strand: chain '3' and resid 2 through 4 Processing sheet with id= C, first strand: chain '3' and resid 15 through 19 Processing sheet with id= D, first strand: chain '4' and resid 21 through 26 removed outlier: 3.893A pdb=" N MET 4 22 " --> pdb=" O ALA 4 14 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA 4 14 " --> pdb=" O MET 4 22 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N LEU 4 32 " --> pdb=" O SER 4 15 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 55 through 59 removed outlier: 3.734A pdb=" N VAL A 66 " --> pdb=" O LEU A 55 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'c' and resid 3 through 5 Processing sheet with id= G, first strand: chain 'c' and resid 34 through 36 Processing sheet with id= H, first strand: chain 'c' and resid 101 through 105 removed outlier: 3.834A pdb=" N ARG c 80 " --> pdb=" O LEU c 93 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N LEU c 95 " --> pdb=" O VAL c 78 " (cutoff:3.500A) removed outlier: 5.596A pdb=" N VAL c 78 " --> pdb=" O LEU c 95 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'c' and resid 129 through 131 Processing sheet with id= J, first strand: chain 'c' and resid 181 through 185 removed outlier: 3.691A pdb=" N ALA c 166 " --> pdb=" O THR c 173 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N ARG c 175 " --> pdb=" O ILE c 164 " (cutoff:3.500A) removed outlier: 5.896A pdb=" N ILE c 164 " --> pdb=" O ARG c 175 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'd' and resid 169 through 172 removed outlier: 4.668A pdb=" N THR d 112 " --> pdb=" O ASP d 200 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N ASP d 200 " --> pdb=" O THR d 112 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N VAL d 26 " --> pdb=" O VAL d 9 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N MET d 11 " --> pdb=" O VAL d 24 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N VAL d 24 " --> pdb=" O MET d 11 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N ARG d 13 " --> pdb=" O ILE d 22 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ILE d 22 " --> pdb=" O ARG d 13 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ARG d 179 " --> pdb=" O LEU d 188 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N LYS d 190 " --> pdb=" O VAL d 177 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N VAL d 177 " --> pdb=" O LYS d 190 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'd' and resid 78 through 83 removed outlier: 4.495A pdb=" N GLY d 78 " --> pdb=" O THR d 52 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N THR d 52 " --> pdb=" O GLY d 78 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N THR d 51 " --> pdb=" O VAL d 34 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL d 34 " --> pdb=" O THR d 51 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'e' and resid 2 through 4 Processing sheet with id= N, first strand: chain 'e' and resid 118 through 120 removed outlier: 6.261A pdb=" N VAL e 186 " --> pdb=" O ILE e 119 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'f' and resid 66 through 68 removed outlier: 4.351A pdb=" N GLY f 86 " --> pdb=" O THR f 68 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N CYS f 87 " --> pdb=" O MET f 38 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N THR f 157 " --> pdb=" O GLU f 32 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N ILE f 34 " --> pdb=" O THR f 155 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N THR f 155 " --> pdb=" O ILE f 34 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU f 36 " --> pdb=" O ASP f 153 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N ASP f 153 " --> pdb=" O LEU f 36 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'g' and resid 16 through 20 Processing sheet with id= Q, first strand: chain 'g' and resid 42 through 46 Processing sheet with id= R, first strand: chain 'g' and resid 161 through 164 removed outlier: 3.585A pdb=" N GLY g 161 " --> pdb=" O VAL g 90 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'g' and resid 95 through 99 removed outlier: 3.614A pdb=" N ARG g 95 " --> pdb=" O SER g 106 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER g 106 " --> pdb=" O ARG g 95 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL g 113 " --> pdb=" O LEU g 105 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'h' and resid 18 through 20 Processing sheet with id= U, first strand: chain 'i' and resid 15 through 19 removed outlier: 6.477A pdb=" N TYR i 53 " --> pdb=" O TYR i 16 " (cutoff:3.500A) removed outlier: 7.768A pdb=" N VAL i 18 " --> pdb=" O TYR i 53 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N ILE i 55 " --> pdb=" O VAL i 18 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'i' and resid 73 through 77 Processing sheet with id= W, first strand: chain 'j' and resid 6 through 9 removed outlier: 3.939A pdb=" N THR j 6 " --> pdb=" O CYS j 21 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N LYS j 40 " --> pdb=" O ILE j 22 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N VAL j 24 " --> pdb=" O ILE j 38 " (cutoff:3.500A) removed outlier: 8.387A pdb=" N ILE j 38 " --> pdb=" O VAL j 24 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N ALA j 83 " --> pdb=" O VAL j 63 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'k' and resid 74 through 78 removed outlier: 6.818A pdb=" N PHE k 107 " --> pdb=" O ALA k 75 " (cutoff:3.500A) removed outlier: 7.989A pdb=" N ILE k 77 " --> pdb=" O PHE k 107 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LYS k 109 " --> pdb=" O ILE k 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= X Processing sheet with id= Y, first strand: chain 'k' and resid 121 through 123 removed outlier: 7.110A pdb=" N LYS k 141 " --> pdb=" O VAL k 122 " (cutoff:3.500A) No H-bonds generated for sheet with id= Y Processing sheet with id= Z, first strand: chain 'l' and resid 128 through 132 removed outlier: 3.524A pdb=" N THR l 129 " --> pdb=" O LYS l 34 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N TYR l 103 " --> pdb=" O LEU l 33 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'l' and resid 39 through 42 removed outlier: 7.157A pdb=" N ILE l 73 " --> pdb=" O GLU l 90 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N TRP l 92 " --> pdb=" O LYS l 71 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N LYS l 71 " --> pdb=" O TRP l 92 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'm' and resid 33 through 37 removed outlier: 3.837A pdb=" N GLY m 101 " --> pdb=" O MET m 110 " (cutoff:3.500A) removed outlier: 5.761A pdb=" N TYR m 112 " --> pdb=" O LYS m 99 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N LYS m 99 " --> pdb=" O TYR m 112 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N GLU m 114 " --> pdb=" O ILE m 97 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N ILE m 97 " --> pdb=" O GLU m 114 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'n' and resid 91 through 93 removed outlier: 4.122A pdb=" N VAL n 28 " --> pdb=" O ASP n 93 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N VAL n 49 " --> pdb=" O VAL n 39 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'o' and resid 81 through 86 removed outlier: 6.545A pdb=" N LYS o 29 " --> pdb=" O ASP o 82 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ILE o 84 " --> pdb=" O GLU o 27 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N GLU o 27 " --> pdb=" O ILE o 84 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N VAL o 86 " --> pdb=" O THR o 25 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N THR o 25 " --> pdb=" O VAL o 86 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLY o 45 " --> pdb=" O VAL o 26 " (cutoff:3.500A) removed outlier: 9.195A pdb=" N GLU o 44 " --> pdb=" O ILE o 64 " (cutoff:3.500A) removed outlier: 5.691A pdb=" N ILE o 64 " --> pdb=" O GLU o 44 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ILE o 48 " --> pdb=" O THR o 60 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N THR o 60 " --> pdb=" O ILE o 48 " (cutoff:3.500A) removed outlier: 4.932A pdb=" N ILE o 50 " --> pdb=" O ALA o 58 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N ALA o 58 " --> pdb=" O ILE o 50 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'q' and resid 10 through 15 removed outlier: 3.745A pdb=" N MET q 40 " --> pdb=" O VAL q 4 " (cutoff:3.500A) removed outlier: 7.223A pdb=" N GLN q 6 " --> pdb=" O VAL q 38 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N VAL q 38 " --> pdb=" O GLN q 6 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE q 41 " --> pdb=" O LYS q 48 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'q' and resid 19 through 22 removed outlier: 3.766A pdb=" N ALA q 65 " --> pdb=" O ASP q 95 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'q' and resid 32 through 35 removed outlier: 6.363A pdb=" N GLU q 62 " --> pdb=" O ILE q 98 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N ILE q 98 " --> pdb=" O GLU q 62 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'q' and resid 72 through 78 removed outlier: 3.558A pdb=" N HIS q 89 " --> pdb=" O VAL q 72 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N TYR q 83 " --> pdb=" O ARG q 78 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'r' and resid 3 through 7 removed outlier: 4.464A pdb=" N THR r 100 " --> pdb=" O GLY r 79 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N SER r 108 " --> pdb=" O VAL r 71 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N VAL r 71 " --> pdb=" O SER r 108 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'r' and resid 82 through 87 Processing sheet with id= AK, first strand: chain 's' and resid 11 through 14 removed outlier: 6.869A pdb=" N LYS s 33 " --> pdb=" O ARG s 12 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N VAL s 31 " --> pdb=" O PRO s 14 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LYS s 81 " --> pdb=" O VAL s 34 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N VAL s 57 " --> pdb=" O THR s 86 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 's' and resid 67 through 70 Processing sheet with id= AM, first strand: chain 't' and resid 22 through 24 Processing sheet with id= AN, first strand: chain 't' and resid 42 through 45 Processing sheet with id= AO, first strand: chain 't' and resid 83 through 88 Processing sheet with id= AP, first strand: chain 't' and resid 25 through 28 removed outlier: 6.957A pdb=" N ILE t 35 " --> pdb=" O LYS t 26 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'u' and resid 62 through 65 removed outlier: 7.885A pdb=" N ASN u 5 " --> pdb=" O ASP u 43 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N ASP u 43 " --> pdb=" O ASN u 5 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N ILE u 89 " --> pdb=" O ILE u 29 " (cutoff:3.500A) removed outlier: 8.022A pdb=" N TYR u 31 " --> pdb=" O ILE u 89 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N PHE u 91 " --> pdb=" O TYR u 31 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ASP u 76 " --> pdb=" O ASP u 90 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N VAL u 92 " --> pdb=" O ALA u 74 " (cutoff:3.500A) removed outlier: 5.443A pdb=" N ALA u 74 " --> pdb=" O VAL u 92 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'v' and resid 45 through 47 removed outlier: 6.986A pdb=" N LYS v 78 " --> pdb=" O HIS v 46 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 'v' and resid 51 through 53 Processing sheet with id= AT, first strand: chain 'w' and resid 13 through 17 Processing sheet with id= AU, first strand: chain 'w' and resid 34 through 40 removed outlier: 3.617A pdb=" N ARG w 45 " --> pdb=" O VAL w 40 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'y' and resid 35 through 38 826 hydrogen bonds defined for protein. 2289 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 2583 hydrogen bonds 4038 hydrogen bond angles 0 basepair planarities 1022 basepair parallelities 1534 stacking parallelities Total time for adding SS restraints: 153.23 Time building geometry restraints manager: 48.53 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.15 - 1.28: 6900 1.28 - 1.41: 37760 1.41 - 1.55: 45777 1.55 - 1.68: 5943 1.68 - 1.82: 147 Bond restraints: 96527 Sorted by residual: bond pdb=" C5 U a2449 " pdb=" C6 U a2449 " ideal model delta sigma weight residual 1.337 1.481 -0.144 2.00e-02 2.50e+03 5.16e+01 bond pdb=" C2 PSU a1917 " pdb=" N3 PSU a1917 " ideal model delta sigma weight residual 1.380 1.514 -0.134 2.00e-02 2.50e+03 4.47e+01 bond pdb=" C2 PSU a1911 " pdb=" N3 PSU a1911 " ideal model delta sigma weight residual 1.380 1.512 -0.132 2.00e-02 2.50e+03 4.37e+01 bond pdb=" C6 6MZ a2030 " pdb=" N6 6MZ a2030 " ideal model delta sigma weight residual 1.468 1.340 0.128 2.00e-02 2.50e+03 4.09e+01 bond pdb=" C2 PSU a2504 " pdb=" N3 PSU a2504 " ideal model delta sigma weight residual 1.380 1.507 -0.127 2.00e-02 2.50e+03 4.00e+01 ... (remaining 96522 not shown) Histogram of bond angle deviations from ideal: 89.24 - 101.49: 1624 101.49 - 113.74: 74705 113.74 - 125.99: 58625 125.99 - 138.25: 9921 138.25 - 150.50: 6 Bond angle restraints: 144881 Sorted by residual: angle pdb=" C1' 2MG a2445 " pdb=" N9 2MG a2445 " pdb=" C8 2MG a2445 " ideal model delta sigma weight residual 110.07 141.36 -31.29 3.00e+00 1.11e-01 1.09e+02 angle pdb=" C1' OMG a2251 " pdb=" N9 OMG a2251 " pdb=" C4 OMG a2251 " ideal model delta sigma weight residual 108.29 139.53 -31.24 3.00e+00 1.11e-01 1.08e+02 angle pdb=" C1' OMG a2251 " pdb=" N9 OMG a2251 " pdb=" C8 OMG a2251 " ideal model delta sigma weight residual 142.82 111.99 30.83 3.00e+00 1.11e-01 1.06e+02 angle pdb=" C5 6MZ a1618 " pdb=" C6 6MZ a1618 " pdb=" N6 6MZ a1618 " ideal model delta sigma weight residual 120.18 150.50 -30.32 3.00e+00 1.11e-01 1.02e+02 angle pdb=" N6 6MZ a1618 " pdb=" C6 6MZ a1618 " pdb=" N1 6MZ a1618 " ideal model delta sigma weight residual 119.37 89.24 30.13 3.00e+00 1.11e-01 1.01e+02 ... (remaining 144876 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.05: 54681 35.05 - 70.10: 6298 70.10 - 105.15: 820 105.15 - 140.20: 9 140.20 - 175.25: 9 Dihedral angle restraints: 61817 sinusoidal: 52558 harmonic: 9259 Sorted by residual: dihedral pdb=" O4' U a1779 " pdb=" C1' U a1779 " pdb=" N1 U a1779 " pdb=" C2 U a1779 " ideal model delta sinusoidal sigma weight residual 200.00 36.24 163.76 1 1.50e+01 4.44e-03 8.36e+01 dihedral pdb=" O4' U a1758 " pdb=" C1' U a1758 " pdb=" N1 U a1758 " pdb=" C2 U a1758 " ideal model delta sinusoidal sigma weight residual -128.00 47.25 -175.25 1 1.70e+01 3.46e-03 6.63e+01 dihedral pdb=" O4' U a2689 " pdb=" C1' U a2689 " pdb=" N1 U a2689 " pdb=" C2 U a2689 " ideal model delta sinusoidal sigma weight residual -128.00 46.19 -174.19 1 1.70e+01 3.46e-03 6.63e+01 ... (remaining 61814 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.084: 17458 0.084 - 0.168: 938 0.168 - 0.252: 84 0.252 - 0.336: 8 0.336 - 0.421: 39 Chirality restraints: 18527 Sorted by residual: chirality pdb=" P C a 867 " pdb=" OP1 C a 867 " pdb=" OP2 C a 867 " pdb=" O5' C a 867 " both_signs ideal model delta sigma weight residual True 2.41 -2.83 -0.42 2.00e-01 2.50e+01 4.42e+00 chirality pdb=" P G a2027 " pdb=" OP1 G a2027 " pdb=" OP2 G a2027 " pdb=" O5' G a2027 " both_signs ideal model delta sigma weight residual True 2.41 -2.83 -0.42 2.00e-01 2.50e+01 4.33e+00 chirality pdb=" P U a 571 " pdb=" OP1 U a 571 " pdb=" OP2 U a 571 " pdb=" O5' U a 571 " both_signs ideal model delta sigma weight residual True 2.41 -2.82 -0.41 2.00e-01 2.50e+01 4.24e+00 ... (remaining 18524 not shown) Planarity restraints: 7403 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C5' 2MG a1835 " -0.025 2.00e-02 2.50e+03 6.00e-01 8.09e+03 pdb=" C4' 2MG a1835 " -0.467 2.00e-02 2.50e+03 pdb=" O4' 2MG a1835 " -0.881 2.00e-02 2.50e+03 pdb=" C3' 2MG a1835 " 0.588 2.00e-02 2.50e+03 pdb=" O3' 2MG a1835 " 0.508 2.00e-02 2.50e+03 pdb=" C2' 2MG a1835 " 0.293 2.00e-02 2.50e+03 pdb=" O2' 2MG a1835 " -0.797 2.00e-02 2.50e+03 pdb=" C1' 2MG a1835 " -0.162 2.00e-02 2.50e+03 pdb=" N9 2MG a1835 " 0.943 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' 2MG a2445 " 0.007 2.00e-02 2.50e+03 5.94e-01 7.95e+03 pdb=" C4' 2MG a2445 " 0.477 2.00e-02 2.50e+03 pdb=" O4' 2MG a2445 " 0.875 2.00e-02 2.50e+03 pdb=" C3' 2MG a2445 " -0.577 2.00e-02 2.50e+03 pdb=" O3' 2MG a2445 " -0.501 2.00e-02 2.50e+03 pdb=" C2' 2MG a2445 " -0.296 2.00e-02 2.50e+03 pdb=" O2' 2MG a2445 " 0.782 2.00e-02 2.50e+03 pdb=" C1' 2MG a2445 " 0.168 2.00e-02 2.50e+03 pdb=" N9 2MG a2445 " -0.935 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5' OMC a2498 " 0.049 2.00e-02 2.50e+03 5.74e-01 7.40e+03 pdb=" C4' OMC a2498 " 0.436 2.00e-02 2.50e+03 pdb=" O4' OMC a2498 " 0.596 2.00e-02 2.50e+03 pdb=" C3' OMC a2498 " -0.596 2.00e-02 2.50e+03 pdb=" O3' OMC a2498 " -0.597 2.00e-02 2.50e+03 pdb=" C2' OMC a2498 " -0.195 2.00e-02 2.50e+03 pdb=" O2' OMC a2498 " 0.939 2.00e-02 2.50e+03 pdb=" C1' OMC a2498 " 0.225 2.00e-02 2.50e+03 pdb=" N1 OMC a2498 " -0.856 2.00e-02 2.50e+03 ... (remaining 7400 not shown) Histogram of nonbonded interaction distances: 2.00 - 2.58: 982 2.58 - 3.16: 70013 3.16 - 3.74: 175879 3.74 - 4.32: 238665 4.32 - 4.90: 330966 Nonbonded interactions: 816505 Sorted by model distance: nonbonded pdb=" OP1 U a1864 " pdb=" O2' G a2410 " model vdw 1.999 2.440 nonbonded pdb=" OP1 G a1296 " pdb=" O2' G a2709 " model vdw 2.002 2.440 nonbonded pdb=" OG SER e 15 " pdb=" OG1 THR e 18 " model vdw 2.004 2.440 nonbonded pdb=" OP2 G a1341 " pdb=" O2' U a1394 " model vdw 2.009 2.440 nonbonded pdb=" O2' G a2747 " pdb=" OG1 THR g 67 " model vdw 2.018 2.440 ... (remaining 816500 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 individual isotropic 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: 5.300 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: 0.080 Extract box with map and model: 16.020 Check model and map are aligned: 0.990 Set scattering table: 0.630 Process input model: 347.310 Find NCS groups from input model: 1.700 Set up NCS constraints: 0.260 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:13.650 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 385.970 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8636 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 : 0.007 0.144 96527 Z= 0.440 Angle : 0.808 31.290 144881 Z= 0.426 Chirality : 0.048 0.421 18527 Planarity : 0.020 0.600 7403 Dihedral : 22.713 175.248 55849 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 4.06 Ramachandran Plot: Outliers : 0.12 % Allowed : 3.62 % Favored : 96.26 % Rotamer: Outliers : 1.62 % Allowed : 27.19 % Favored : 71.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -0.03 (0.14), residues: 3206 helix: 0.99 (0.17), residues: 883 sheet: -0.44 (0.20), residues: 658 loop : -0.29 (0.15), residues: 1665 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP o 31 HIS 0.013 0.002 HIS e 92 PHE 0.039 0.002 PHE t 73 TYR 0.030 0.002 TYR s 84 ARG 0.019 0.001 ARG e 67 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 915 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 872 time to evaluate : 3.758 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: 3 1 MET cc_start: 0.8837 (ttm) cc_final: 0.8506 (ttm) REVERT: 3 32 LYS cc_start: 0.8980 (mtmm) cc_final: 0.8497 (mttp) REVERT: 4 41 HIS cc_start: 0.8641 (t-90) cc_final: 0.8259 (t-90) REVERT: c 191 THR cc_start: 0.8757 (m) cc_final: 0.8111 (p) REVERT: e 195 GLN cc_start: 0.8899 (tt0) cc_final: 0.8174 (tt0) REVERT: f 22 TYR cc_start: 0.8874 (m-10) cc_final: 0.8602 (m-10) REVERT: f 60 ILE cc_start: 0.8954 (mt) cc_final: 0.8724 (mt) REVERT: f 72 LYS cc_start: 0.8926 (pptt) cc_final: 0.8582 (pptt) REVERT: f 135 GLN cc_start: 0.8255 (pm20) cc_final: 0.7986 (pm20) REVERT: f 163 ASP cc_start: 0.8720 (m-30) cc_final: 0.8265 (m-30) REVERT: g 106 SER cc_start: 0.9217 (t) cc_final: 0.8885 (p) REVERT: i 116 ARG cc_start: 0.8820 (mtm-85) cc_final: 0.8595 (mtm-85) REVERT: j 23 LYS cc_start: 0.8729 (tppp) cc_final: 0.8043 (tppp) REVERT: j 98 ARG cc_start: 0.8385 (OUTLIER) cc_final: 0.8058 (mtp85) REVERT: p 102 ASP cc_start: 0.8324 (t0) cc_final: 0.7984 (t0) REVERT: s 8 LEU cc_start: 0.9146 (mm) cc_final: 0.8944 (mm) REVERT: t 6 ARG cc_start: 0.8848 (mtt-85) cc_final: 0.8098 (mtt-85) REVERT: u 14 LYS cc_start: 0.6154 (OUTLIER) cc_final: 0.5265 (ttmm) REVERT: x 10 SER cc_start: 0.8983 (t) cc_final: 0.8745 (p) REVERT: x 52 ARG cc_start: 0.9100 (mtt-85) cc_final: 0.8815 (mtt-85) REVERT: z 40 ARG cc_start: 0.8915 (mmm160) cc_final: 0.8659 (mmm160) outliers start: 43 outliers final: 22 residues processed: 889 average time/residue: 1.8120 time to fit residues: 2156.9267 Evaluate side-chains 858 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 834 time to evaluate : 3.735 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 4 residue 20 ASN Chi-restraints excluded: chain e residue 72 SER Chi-restraints excluded: chain f residue 38 MET Chi-restraints excluded: chain g residue 2 SER Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain i residue 118 MET Chi-restraints excluded: chain j residue 90 ASN Chi-restraints excluded: chain j residue 98 ARG Chi-restraints excluded: chain k residue 80 SER Chi-restraints excluded: chain k residue 136 GLU Chi-restraints excluded: chain l residue 134 THR Chi-restraints excluded: chain n residue 38 GLN Chi-restraints excluded: chain p residue 4 VAL Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain r residue 101 SER Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain u residue 61 LEU Chi-restraints excluded: chain u residue 66 ASP Chi-restraints excluded: chain x residue 40 SER Chi-restraints excluded: chain x residue 42 LEU Chi-restraints excluded: chain x residue 57 LEU Chi-restraints excluded: chain y residue 44 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 606 random chunks: chunk 511 optimal weight: 0.9980 chunk 459 optimal weight: 6.9990 chunk 254 optimal weight: 10.0000 chunk 156 optimal weight: 7.9990 chunk 309 optimal weight: 8.9990 chunk 245 optimal weight: 6.9990 chunk 474 optimal weight: 0.9990 chunk 183 optimal weight: 10.0000 chunk 288 optimal weight: 8.9990 chunk 353 optimal weight: 7.9990 chunk 550 optimal weight: 7.9990 overall best weight: 4.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 26 ASN 1 13 ASN c 53 HIS c 86 ASN c 239 ASN d 94 GLN d 130 GLN d 150 GLN f 37 ASN g 139 GLN ** h 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 58 ASN i 135 GLN ** n 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 98 GLN ** o 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 66 GLN ** u 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 45 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8663 moved from start: 0.0996 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.093 96527 Z= 0.409 Angle : 0.687 14.843 144881 Z= 0.362 Chirality : 0.040 0.415 18527 Planarity : 0.006 0.129 7403 Dihedral : 22.880 174.627 49482 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 8.47 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.40 % Favored : 96.57 % Rotamer: Outliers : 5.73 % Allowed : 23.73 % Favored : 70.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -0.06 (0.15), residues: 3206 helix: 1.02 (0.17), residues: 872 sheet: -0.46 (0.20), residues: 667 loop : -0.35 (0.15), residues: 1667 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP o 31 HIS 0.010 0.001 HIS q 82 PHE 0.017 0.002 PHE d 118 TYR 0.020 0.002 TYR h 25 ARG 0.008 0.001 ARG u 18 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1007 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 855 time to evaluate : 3.706 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 4 41 HIS cc_start: 0.8702 (t-90) cc_final: 0.8297 (t70) REVERT: c 19 VAL cc_start: 0.9337 (OUTLIER) cc_final: 0.9077 (m) REVERT: c 70 ASN cc_start: 0.8521 (p0) cc_final: 0.8146 (p0) REVERT: c 98 ASP cc_start: 0.8358 (p0) cc_final: 0.8098 (p0) REVERT: c 172 VAL cc_start: 0.9245 (m) cc_final: 0.9044 (p) REVERT: e 111 GLU cc_start: 0.8009 (tp30) cc_final: 0.7794 (tp30) REVERT: e 136 GLN cc_start: 0.8364 (tp-100) cc_final: 0.8018 (tp40) REVERT: f 22 TYR cc_start: 0.8969 (m-10) cc_final: 0.8753 (m-10) REVERT: f 72 LYS cc_start: 0.8976 (pptt) cc_final: 0.8608 (pptt) REVERT: f 163 ASP cc_start: 0.8810 (m-30) cc_final: 0.8058 (m-30) REVERT: f 165 GLU cc_start: 0.8601 (pm20) cc_final: 0.8367 (pm20) REVERT: f 167 ARG cc_start: 0.8470 (mpp-170) cc_final: 0.8200 (ptt-90) REVERT: j 4 GLU cc_start: 0.8533 (OUTLIER) cc_final: 0.8155 (mm-30) REVERT: j 23 LYS cc_start: 0.8772 (tppp) cc_final: 0.8113 (tppp) REVERT: k 1 MET cc_start: 0.7597 (pmm) cc_final: 0.7327 (ptt) REVERT: m 110 MET cc_start: 0.8779 (mmm) cc_final: 0.8570 (mmm) REVERT: n 19 GLN cc_start: 0.9224 (tm-30) cc_final: 0.8965 (tm-30) REVERT: n 104 GLN cc_start: 0.8211 (tp-100) cc_final: 0.7571 (tp-100) REVERT: o 6 LYS cc_start: 0.9264 (OUTLIER) cc_final: 0.9030 (ttpp) REVERT: o 7 GLN cc_start: 0.8683 (tp40) cc_final: 0.8313 (tp-100) REVERT: o 13 MET cc_start: 0.8817 (mmm) cc_final: 0.8483 (mmt) REVERT: o 63 LYS cc_start: 0.8373 (ttmm) cc_final: 0.7990 (tttm) REVERT: p 102 ASP cc_start: 0.8420 (t0) cc_final: 0.8062 (t0) REVERT: p 111 GLU cc_start: 0.8702 (mm-30) cc_final: 0.8445 (mm-30) REVERT: q 60 LYS cc_start: 0.8777 (mmpt) cc_final: 0.8454 (mmpt) REVERT: q 68 ARG cc_start: 0.8619 (OUTLIER) cc_final: 0.7831 (mmm160) REVERT: u 14 LYS cc_start: 0.6153 (tmtt) cc_final: 0.5787 (tttt) REVERT: w 62 LYS cc_start: 0.9152 (OUTLIER) cc_final: 0.8656 (mtmm) outliers start: 152 outliers final: 82 residues processed: 908 average time/residue: 1.7394 time to fit residues: 2125.8190 Evaluate side-chains 900 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 813 time to evaluate : 3.684 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 12 VAL Chi-restraints excluded: chain 1 residue 28 ARG Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 51 SER Chi-restraints excluded: chain 3 residue 28 SER Chi-restraints excluded: chain c residue 3 VAL Chi-restraints excluded: chain c residue 18 LYS Chi-restraints excluded: chain c residue 19 VAL Chi-restraints excluded: chain c residue 115 GLN Chi-restraints excluded: chain c residue 192 LEU Chi-restraints excluded: chain c residue 229 ASP Chi-restraints excluded: chain c residue 263 THR Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 97 SER Chi-restraints excluded: chain d residue 110 THR Chi-restraints excluded: chain e residue 14 VAL Chi-restraints excluded: chain e residue 72 SER Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 173 THR Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain f residue 6 ASP Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 87 CYS Chi-restraints excluded: chain f residue 127 ASN Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 41 VAL Chi-restraints excluded: chain g residue 103 ILE Chi-restraints excluded: chain g residue 122 THR Chi-restraints excluded: chain g residue 155 GLU Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain i residue 3 THR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 45 THR Chi-restraints excluded: chain i residue 50 THR Chi-restraints excluded: chain i residue 95 ARG Chi-restraints excluded: chain i residue 131 ASN Chi-restraints excluded: chain j residue 4 GLU Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 90 ASN Chi-restraints excluded: chain k residue 7 SER Chi-restraints excluded: chain k residue 42 SER Chi-restraints excluded: chain k residue 79 LEU Chi-restraints excluded: chain k residue 110 VAL Chi-restraints excluded: chain k residue 118 THR Chi-restraints excluded: chain k residue 136 GLU Chi-restraints excluded: chain l residue 36 VAL Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain m residue 6 SER Chi-restraints excluded: chain n residue 28 VAL Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 95 SER Chi-restraints excluded: chain n residue 103 VAL Chi-restraints excluded: chain o residue 6 LYS Chi-restraints excluded: chain o residue 64 ILE Chi-restraints excluded: chain o residue 65 SER Chi-restraints excluded: chain o residue 85 SER Chi-restraints excluded: chain o residue 94 LYS Chi-restraints excluded: chain p residue 18 LEU Chi-restraints excluded: chain p residue 80 ILE Chi-restraints excluded: chain p residue 100 VAL Chi-restraints excluded: chain q residue 29 THR Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain q residue 68 ARG Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 108 SER Chi-restraints excluded: chain t residue 70 VAL Chi-restraints excluded: chain t residue 83 VAL Chi-restraints excluded: chain t residue 103 ILE Chi-restraints excluded: chain u residue 3 THR Chi-restraints excluded: chain u residue 34 LYS Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain u residue 61 LEU Chi-restraints excluded: chain v residue 12 ASN Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain v residue 51 VAL Chi-restraints excluded: chain w residue 48 THR Chi-restraints excluded: chain w residue 62 LYS Chi-restraints excluded: chain x residue 10 SER Chi-restraints excluded: chain x residue 40 SER Chi-restraints excluded: chain x residue 43 LEU Chi-restraints excluded: chain x residue 57 LEU Chi-restraints excluded: chain y residue 44 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 606 random chunks: chunk 305 optimal weight: 7.9990 chunk 170 optimal weight: 5.9990 chunk 458 optimal weight: 3.9990 chunk 374 optimal weight: 6.9990 chunk 151 optimal weight: 10.0000 chunk 551 optimal weight: 5.9990 chunk 595 optimal weight: 8.9990 chunk 490 optimal weight: 0.9980 chunk 546 optimal weight: 7.9990 chunk 187 optimal weight: 10.0000 chunk 442 optimal weight: 1.9990 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 26 ASN c 239 ASN ** d 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 94 GLN d 130 GLN e 62 GLN e 195 GLN f 5 HIS g 20 ASN g 143 GLN ** h 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 28 ASN i 58 ASN j 13 ASN o 77 HIS ** q 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 66 GLN u 88 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8648 moved from start: 0.1157 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.076 96527 Z= 0.327 Angle : 0.637 13.392 144881 Z= 0.339 Chirality : 0.038 0.408 18527 Planarity : 0.006 0.129 7403 Dihedral : 22.856 175.192 49453 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.59 % Favored : 96.38 % Rotamer: Outliers : 5.50 % Allowed : 26.67 % Favored : 67.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -0.06 (0.15), residues: 3206 helix: 1.05 (0.17), residues: 871 sheet: -0.47 (0.19), residues: 684 loop : -0.36 (0.15), residues: 1651 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP o 31 HIS 0.008 0.001 HIS q 89 PHE 0.032 0.002 PHE f 77 TYR 0.030 0.002 TYR h 25 ARG 0.011 0.001 ARG k 78 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1000 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 854 time to evaluate : 3.901 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: 0 33 LYS cc_start: 0.8866 (tppt) cc_final: 0.8631 (tppt) REVERT: 2 19 LYS cc_start: 0.9009 (mttt) cc_final: 0.8790 (mtpp) REVERT: 4 41 HIS cc_start: 0.8711 (t-90) cc_final: 0.8253 (t-90) REVERT: c 19 VAL cc_start: 0.9330 (OUTLIER) cc_final: 0.9088 (m) REVERT: c 98 ASP cc_start: 0.8401 (p0) cc_final: 0.8127 (p0) REVERT: d 2 ILE cc_start: 0.8875 (pp) cc_final: 0.8646 (pp) REVERT: e 111 GLU cc_start: 0.7939 (tp30) cc_final: 0.7648 (tp30) REVERT: e 136 GLN cc_start: 0.8420 (tp-100) cc_final: 0.7999 (tp40) REVERT: e 195 GLN cc_start: 0.8866 (tt0) cc_final: 0.8477 (tt0) REVERT: e 199 MET cc_start: 0.8316 (mpp) cc_final: 0.8081 (mpp) REVERT: f 22 TYR cc_start: 0.8932 (m-10) cc_final: 0.8716 (m-10) REVERT: f 33 LYS cc_start: 0.8911 (ptpt) cc_final: 0.8425 (ptpp) REVERT: f 38 MET cc_start: 0.8040 (OUTLIER) cc_final: 0.7770 (pmm) REVERT: f 72 LYS cc_start: 0.9001 (pptt) cc_final: 0.8627 (pptt) REVERT: f 163 ASP cc_start: 0.8816 (m-30) cc_final: 0.8523 (m-30) REVERT: f 165 GLU cc_start: 0.8622 (pm20) cc_final: 0.8250 (pm20) REVERT: g 104 ASN cc_start: 0.8566 (OUTLIER) cc_final: 0.8254 (t0) REVERT: i 116 ARG cc_start: 0.8803 (mtm-85) cc_final: 0.8546 (mtm-85) REVERT: j 4 GLU cc_start: 0.8465 (OUTLIER) cc_final: 0.8134 (mm-30) REVERT: j 23 LYS cc_start: 0.8770 (tppp) cc_final: 0.8112 (tppp) REVERT: k 1 MET cc_start: 0.7670 (pmm) cc_final: 0.7369 (ptt) REVERT: m 110 MET cc_start: 0.8788 (mmm) cc_final: 0.8425 (mmm) REVERT: n 17 LYS cc_start: 0.9426 (tppt) cc_final: 0.9217 (tppt) REVERT: n 19 GLN cc_start: 0.9235 (tm-30) cc_final: 0.8877 (tm-30) REVERT: n 93 ASP cc_start: 0.9099 (t0) cc_final: 0.8835 (t0) REVERT: n 104 GLN cc_start: 0.8146 (OUTLIER) cc_final: 0.7494 (tp-100) REVERT: o 6 LYS cc_start: 0.9252 (OUTLIER) cc_final: 0.9016 (ttpp) REVERT: o 7 GLN cc_start: 0.8724 (tp40) cc_final: 0.8312 (tp-100) REVERT: o 13 MET cc_start: 0.8835 (mmm) cc_final: 0.8528 (mmt) REVERT: o 63 LYS cc_start: 0.8345 (ttmm) cc_final: 0.7944 (tttm) REVERT: p 18 LEU cc_start: 0.8904 (OUTLIER) cc_final: 0.8696 (mm) REVERT: p 102 ASP cc_start: 0.8393 (t0) cc_final: 0.8022 (t0) REVERT: q 60 LYS cc_start: 0.8795 (mmpt) cc_final: 0.8551 (mmpt) REVERT: q 68 ARG cc_start: 0.8509 (OUTLIER) cc_final: 0.7767 (mmm160) REVERT: s 36 LYS cc_start: 0.9249 (OUTLIER) cc_final: 0.9028 (mtpp) REVERT: s 89 GLU cc_start: 0.8530 (OUTLIER) cc_final: 0.8244 (pm20) REVERT: t 59 VAL cc_start: 0.8731 (OUTLIER) cc_final: 0.8511 (m) REVERT: u 14 LYS cc_start: 0.6273 (tmtt) cc_final: 0.5842 (tttm) REVERT: w 62 LYS cc_start: 0.9137 (OUTLIER) cc_final: 0.8635 (mtmm) REVERT: x 23 ARG cc_start: 0.8781 (OUTLIER) cc_final: 0.7839 (mtp180) REVERT: x 44 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8514 (ttpt) REVERT: y 37 GLU cc_start: 0.7738 (tm-30) cc_final: 0.7280 (tm-30) outliers start: 146 outliers final: 75 residues processed: 909 average time/residue: 1.7736 time to fit residues: 2172.3368 Evaluate side-chains 921 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 89 poor density : 832 time to evaluate : 3.688 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 3 residue 28 SER Chi-restraints excluded: chain c residue 3 VAL Chi-restraints excluded: chain c residue 19 VAL Chi-restraints excluded: chain c residue 115 GLN Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 141 VAL Chi-restraints excluded: chain c residue 229 ASP Chi-restraints excluded: chain c residue 263 THR Chi-restraints excluded: chain d residue 97 SER Chi-restraints excluded: chain d residue 110 THR Chi-restraints excluded: chain e residue 72 SER Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain f residue 6 ASP Chi-restraints excluded: chain f residue 16 LEU Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 38 MET Chi-restraints excluded: chain f residue 49 LEU Chi-restraints excluded: chain f residue 88 LYS Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 130 MET Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 41 VAL Chi-restraints excluded: chain g residue 103 ILE Chi-restraints excluded: chain g residue 104 ASN Chi-restraints excluded: chain g residue 122 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain i residue 3 THR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 95 ARG Chi-restraints excluded: chain i residue 131 ASN Chi-restraints excluded: chain j residue 4 GLU Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain k residue 7 SER Chi-restraints excluded: chain k residue 42 SER Chi-restraints excluded: chain k residue 110 VAL Chi-restraints excluded: chain k residue 118 THR Chi-restraints excluded: chain k residue 142 ILE Chi-restraints excluded: chain l residue 26 VAL Chi-restraints excluded: chain l residue 36 VAL Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain m residue 6 SER Chi-restraints excluded: chain m residue 51 LEU Chi-restraints excluded: chain n residue 28 VAL Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 95 SER Chi-restraints excluded: chain n residue 104 GLN Chi-restraints excluded: chain o residue 6 LYS Chi-restraints excluded: chain o residue 65 SER Chi-restraints excluded: chain o residue 85 SER Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain p residue 18 LEU Chi-restraints excluded: chain p residue 52 GLN Chi-restraints excluded: chain p residue 80 ILE Chi-restraints excluded: chain q residue 1 MET Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 29 THR Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain q residue 68 ARG Chi-restraints excluded: chain r residue 108 SER Chi-restraints excluded: chain s residue 32 LEU Chi-restraints excluded: chain s residue 36 LYS Chi-restraints excluded: chain s residue 89 GLU Chi-restraints excluded: chain t residue 59 VAL Chi-restraints excluded: chain t residue 70 VAL Chi-restraints excluded: chain t residue 83 VAL Chi-restraints excluded: chain t residue 103 ILE Chi-restraints excluded: chain u residue 3 THR Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain u residue 61 LEU Chi-restraints excluded: chain v residue 12 ASN Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain v residue 51 VAL Chi-restraints excluded: chain v residue 67 VAL Chi-restraints excluded: chain w residue 30 LEU Chi-restraints excluded: chain w residue 48 THR Chi-restraints excluded: chain w residue 62 LYS Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 10 SER Chi-restraints excluded: chain x residue 23 ARG Chi-restraints excluded: chain x residue 43 LEU Chi-restraints excluded: chain x residue 44 LYS Chi-restraints excluded: chain x residue 57 LEU Chi-restraints excluded: chain y residue 44 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 606 random chunks: chunk 544 optimal weight: 6.9990 chunk 414 optimal weight: 8.9990 chunk 286 optimal weight: 8.9990 chunk 61 optimal weight: 8.9990 chunk 263 optimal weight: 8.9990 chunk 370 optimal weight: 6.9990 chunk 553 optimal weight: 4.9990 chunk 585 optimal weight: 6.9990 chunk 289 optimal weight: 10.0000 chunk 524 optimal weight: 2.9990 chunk 157 optimal weight: 8.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 26 ASN c 239 ASN ** d 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 94 GLN d 130 GLN d 150 GLN e 62 GLN f 37 ASN g 20 ASN g 143 GLN ** h 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 28 ASN i 58 ASN q 86 GLN ** q 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 91 GLN r 57 ASN t 66 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8693 moved from start: 0.1405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.093 96527 Z= 0.489 Angle : 0.728 13.121 144881 Z= 0.379 Chirality : 0.043 0.398 18527 Planarity : 0.007 0.133 7403 Dihedral : 22.863 173.969 49447 Min Nonbonded Distance : 1.990 Molprobity Statistics. All-atom Clashscore : 10.20 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.27 % Favored : 95.70 % Rotamer: Outliers : 7.23 % Allowed : 26.48 % Favored : 66.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -0.34 (0.15), residues: 3206 helix: 0.71 (0.17), residues: 876 sheet: -0.52 (0.20), residues: 664 loop : -0.52 (0.15), residues: 1666 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP o 31 HIS 0.010 0.001 HIS q 89 PHE 0.036 0.002 PHE l 9 TYR 0.029 0.002 TYR h 25 ARG 0.014 0.001 ARG k 78 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1053 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 861 time to evaluate : 4.466 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 33 LYS cc_start: 0.8957 (tppt) cc_final: 0.8563 (tppt) REVERT: 3 32 LYS cc_start: 0.9039 (ttpt) cc_final: 0.8802 (tppt) REVERT: 4 41 HIS cc_start: 0.8757 (t-90) cc_final: 0.8278 (t-90) REVERT: c 19 VAL cc_start: 0.9344 (OUTLIER) cc_final: 0.9105 (m) REVERT: c 98 ASP cc_start: 0.8424 (p0) cc_final: 0.8094 (p0) REVERT: c 111 LYS cc_start: 0.8420 (ptmm) cc_final: 0.8040 (pttp) REVERT: c 114 ASP cc_start: 0.7949 (m-30) cc_final: 0.7747 (m-30) REVERT: c 132 MET cc_start: 0.9091 (OUTLIER) cc_final: 0.8859 (mtp) REVERT: c 189 ARG cc_start: 0.8757 (OUTLIER) cc_final: 0.8222 (ptm160) REVERT: c 225 MET cc_start: 0.9132 (mmt) cc_final: 0.7844 (mmt) REVERT: d 96 ILE cc_start: 0.9027 (mt) cc_final: 0.8514 (tt) REVERT: e 111 GLU cc_start: 0.7961 (tp30) cc_final: 0.7602 (tp30) REVERT: e 122 GLU cc_start: 0.8740 (tp30) cc_final: 0.8496 (tm-30) REVERT: e 136 GLN cc_start: 0.8435 (tp-100) cc_final: 0.8013 (tp40) REVERT: e 145 ASP cc_start: 0.8112 (t0) cc_final: 0.7846 (t0) REVERT: e 199 MET cc_start: 0.8243 (mpp) cc_final: 0.7892 (mpp) REVERT: f 33 LYS cc_start: 0.8911 (ptpt) cc_final: 0.8415 (ptpp) REVERT: f 52 ASN cc_start: 0.8906 (m110) cc_final: 0.8629 (m110) REVERT: f 72 LYS cc_start: 0.9066 (pptt) cc_final: 0.8666 (pptt) REVERT: f 87 CYS cc_start: 0.8296 (m) cc_final: 0.7983 (m) REVERT: f 88 LYS cc_start: 0.8349 (OUTLIER) cc_final: 0.8139 (tttp) REVERT: f 163 ASP cc_start: 0.8837 (m-30) cc_final: 0.8331 (m-30) REVERT: f 165 GLU cc_start: 0.8730 (OUTLIER) cc_final: 0.8171 (pm20) REVERT: f 167 ARG cc_start: 0.8488 (mpp-170) cc_final: 0.8165 (ptt-90) REVERT: g 87 LEU cc_start: 0.8470 (mm) cc_final: 0.8183 (mp) REVERT: g 104 ASN cc_start: 0.8583 (OUTLIER) cc_final: 0.8252 (t0) REVERT: h 8 LYS cc_start: 0.9092 (OUTLIER) cc_final: 0.8507 (tmmm) REVERT: h 17 ASP cc_start: 0.9085 (OUTLIER) cc_final: 0.8831 (p0) REVERT: h 25 TYR cc_start: 0.8819 (t80) cc_final: 0.8535 (t80) REVERT: j 4 GLU cc_start: 0.8563 (OUTLIER) cc_final: 0.8057 (mm-30) REVERT: j 17 ARG cc_start: 0.8023 (OUTLIER) cc_final: 0.7483 (mmp80) REVERT: k 1 MET cc_start: 0.7823 (pmm) cc_final: 0.7515 (ptt) REVERT: k 13 LYS cc_start: 0.8599 (ptpp) cc_final: 0.8362 (ptpt) REVERT: m 110 MET cc_start: 0.8769 (mmm) cc_final: 0.8234 (mmm) REVERT: n 19 GLN cc_start: 0.9256 (tm-30) cc_final: 0.8876 (tm-30) REVERT: n 93 ASP cc_start: 0.9113 (t70) cc_final: 0.8815 (t0) REVERT: n 104 GLN cc_start: 0.8210 (OUTLIER) cc_final: 0.7588 (tp-100) REVERT: o 6 LYS cc_start: 0.9262 (OUTLIER) cc_final: 0.9057 (ttpp) REVERT: o 7 GLN cc_start: 0.8719 (tp40) cc_final: 0.8187 (tp-100) REVERT: o 63 LYS cc_start: 0.8395 (ttmm) cc_final: 0.7851 (tttt) REVERT: o 113 ARG cc_start: 0.7618 (ttt90) cc_final: 0.7303 (ttt180) REVERT: p 84 LYS cc_start: 0.8804 (mttm) cc_final: 0.8473 (mttm) REVERT: p 102 ASP cc_start: 0.8417 (t0) cc_final: 0.7998 (t0) REVERT: q 60 LYS cc_start: 0.8844 (mmpt) cc_final: 0.8587 (mmpt) REVERT: s 36 LYS cc_start: 0.9252 (OUTLIER) cc_final: 0.8896 (ttpp) REVERT: t 59 VAL cc_start: 0.8700 (OUTLIER) cc_final: 0.8478 (m) REVERT: u 14 LYS cc_start: 0.6459 (tmtt) cc_final: 0.5901 (tttm) REVERT: w 62 LYS cc_start: 0.9141 (OUTLIER) cc_final: 0.8662 (mtmm) REVERT: x 23 ARG cc_start: 0.8827 (OUTLIER) cc_final: 0.7913 (mtp180) REVERT: x 44 LYS cc_start: 0.8910 (OUTLIER) cc_final: 0.8587 (ttpt) REVERT: y 37 GLU cc_start: 0.7790 (tm-30) cc_final: 0.7380 (tm-30) outliers start: 192 outliers final: 105 residues processed: 935 average time/residue: 1.7864 time to fit residues: 2248.0111 Evaluate side-chains 949 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 827 time to evaluate : 3.696 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 23 THR Chi-restraints excluded: chain 1 residue 28 ARG Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 2 residue 51 SER Chi-restraints excluded: chain 3 residue 28 SER Chi-restraints excluded: chain c residue 3 VAL Chi-restraints excluded: chain c residue 19 VAL Chi-restraints excluded: chain c residue 78 VAL Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 132 MET Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 141 VAL Chi-restraints excluded: chain c residue 145 GLU Chi-restraints excluded: chain c residue 189 ARG Chi-restraints excluded: chain c residue 229 ASP Chi-restraints excluded: chain c residue 263 THR Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 97 SER Chi-restraints excluded: chain d residue 110 THR Chi-restraints excluded: chain e residue 14 VAL Chi-restraints excluded: chain e residue 72 SER Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 133 LEU Chi-restraints excluded: chain e residue 173 THR Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain f residue 6 ASP Chi-restraints excluded: chain f residue 16 LEU Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 49 LEU Chi-restraints excluded: chain f residue 88 LYS Chi-restraints excluded: chain f residue 127 ASN Chi-restraints excluded: chain f residue 130 MET Chi-restraints excluded: chain f residue 165 GLU Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 41 VAL Chi-restraints excluded: chain g residue 79 VAL Chi-restraints excluded: chain g residue 98 VAL Chi-restraints excluded: chain g residue 103 ILE Chi-restraints excluded: chain g residue 104 ASN Chi-restraints excluded: chain g residue 122 THR Chi-restraints excluded: chain g residue 148 LEU Chi-restraints excluded: chain g residue 155 GLU Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 8 LYS Chi-restraints excluded: chain h residue 17 ASP Chi-restraints excluded: chain i residue 3 THR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 14 ASP Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 52 ASP Chi-restraints excluded: chain i residue 95 ARG Chi-restraints excluded: chain i residue 124 VAL Chi-restraints excluded: chain i residue 131 ASN Chi-restraints excluded: chain j residue 4 GLU Chi-restraints excluded: chain j residue 6 THR Chi-restraints excluded: chain j residue 17 ARG Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 90 ASN Chi-restraints excluded: chain j residue 122 VAL Chi-restraints excluded: chain k residue 7 SER Chi-restraints excluded: chain k residue 42 SER Chi-restraints excluded: chain k residue 78 ARG Chi-restraints excluded: chain k residue 82 LEU Chi-restraints excluded: chain k residue 110 VAL Chi-restraints excluded: chain k residue 118 THR Chi-restraints excluded: chain k residue 142 ILE Chi-restraints excluded: chain l residue 26 VAL Chi-restraints excluded: chain l residue 36 VAL Chi-restraints excluded: chain l residue 78 LEU Chi-restraints excluded: chain l residue 134 THR Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain m residue 6 SER Chi-restraints excluded: chain m residue 51 LEU Chi-restraints excluded: chain n residue 28 VAL Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 38 GLN Chi-restraints excluded: chain n residue 95 SER Chi-restraints excluded: chain n residue 104 GLN Chi-restraints excluded: chain o residue 6 LYS Chi-restraints excluded: chain o residue 64 ILE Chi-restraints excluded: chain o residue 65 SER Chi-restraints excluded: chain o residue 85 SER Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain p residue 52 GLN Chi-restraints excluded: chain p residue 80 ILE Chi-restraints excluded: chain p residue 100 VAL Chi-restraints excluded: chain q residue 1 MET Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 29 THR Chi-restraints excluded: chain q residue 32 THR Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 108 SER Chi-restraints excluded: chain s residue 32 LEU Chi-restraints excluded: chain s residue 36 LYS Chi-restraints excluded: chain t residue 59 VAL Chi-restraints excluded: chain t residue 70 VAL Chi-restraints excluded: chain t residue 83 VAL Chi-restraints excluded: chain t residue 103 ILE Chi-restraints excluded: chain u residue 3 THR Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain u residue 61 LEU Chi-restraints excluded: chain v residue 12 ASN Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain v residue 51 VAL Chi-restraints excluded: chain v residue 67 VAL Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 30 LEU Chi-restraints excluded: chain w residue 48 THR Chi-restraints excluded: chain w residue 62 LYS Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 10 SER Chi-restraints excluded: chain x residue 23 ARG Chi-restraints excluded: chain x residue 40 SER Chi-restraints excluded: chain x residue 43 LEU Chi-restraints excluded: chain x residue 44 LYS Chi-restraints excluded: chain y residue 44 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 606 random chunks: chunk 487 optimal weight: 1.9990 chunk 332 optimal weight: 2.9990 chunk 8 optimal weight: 5.9990 chunk 436 optimal weight: 0.9980 chunk 241 optimal weight: 5.9990 chunk 499 optimal weight: 0.8980 chunk 404 optimal weight: 20.0000 chunk 0 optimal weight: 7.9990 chunk 299 optimal weight: 5.9990 chunk 525 optimal weight: 3.9990 chunk 147 optimal weight: 5.9990 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 26 ASN c 60 GLN ** d 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 94 GLN d 130 GLN g 20 ASN g 143 GLN ** h 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 28 ASN i 58 ASN ** l 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 91 GLN t 66 GLN u 49 ASN v 76 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8608 moved from start: 0.1456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 96527 Z= 0.210 Angle : 0.598 13.514 144881 Z= 0.320 Chirality : 0.034 0.405 18527 Planarity : 0.006 0.124 7403 Dihedral : 22.851 176.120 49445 Min Nonbonded Distance : 2.057 Molprobity Statistics. All-atom Clashscore : 9.47 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.15 % Favored : 96.82 % Rotamer: Outliers : 5.39 % Allowed : 29.91 % Favored : 64.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.00 % 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: -0.10 (0.15), residues: 3206 helix: 1.08 (0.18), residues: 872 sheet: -0.59 (0.20), residues: 684 loop : -0.37 (0.15), residues: 1650 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP o 31 HIS 0.007 0.001 HIS q 89 PHE 0.039 0.001 PHE l 9 TYR 0.021 0.001 TYR h 25 ARG 0.011 0.001 ARG l 18 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 984 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 143 poor density : 841 time to evaluate : 3.727 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 33 LYS cc_start: 0.8872 (tppt) cc_final: 0.8530 (tppt) REVERT: 1 2 LYS cc_start: 0.8956 (tttt) cc_final: 0.8707 (tttm) REVERT: 4 41 HIS cc_start: 0.8688 (t-90) cc_final: 0.8218 (t-90) REVERT: c 19 VAL cc_start: 0.9300 (OUTLIER) cc_final: 0.9042 (m) REVERT: c 98 ASP cc_start: 0.8410 (p0) cc_final: 0.8094 (p0) REVERT: c 111 LYS cc_start: 0.8457 (ptmm) cc_final: 0.8173 (pttp) REVERT: c 189 ARG cc_start: 0.8658 (OUTLIER) cc_final: 0.8388 (ptm160) REVERT: c 225 MET cc_start: 0.8956 (mmt) cc_final: 0.8004 (mmt) REVERT: d 2 ILE cc_start: 0.8880 (pp) cc_final: 0.8640 (pp) REVERT: d 28 GLU cc_start: 0.8623 (OUTLIER) cc_final: 0.8367 (tm-30) REVERT: d 96 ILE cc_start: 0.8855 (mt) cc_final: 0.8362 (tt) REVERT: e 95 LYS cc_start: 0.8360 (tttt) cc_final: 0.8016 (tttt) REVERT: e 111 GLU cc_start: 0.7901 (tp30) cc_final: 0.7531 (tp30) REVERT: e 122 GLU cc_start: 0.8748 (tp30) cc_final: 0.8486 (tm-30) REVERT: e 136 GLN cc_start: 0.8379 (tp-100) cc_final: 0.7970 (tp40) REVERT: e 199 MET cc_start: 0.8177 (mpp) cc_final: 0.7837 (mpp) REVERT: f 33 LYS cc_start: 0.8909 (ptpt) cc_final: 0.8565 (ptpp) REVERT: f 72 LYS cc_start: 0.9052 (pptt) cc_final: 0.8661 (pptt) REVERT: f 87 CYS cc_start: 0.8203 (m) cc_final: 0.7892 (m) REVERT: f 165 GLU cc_start: 0.8705 (OUTLIER) cc_final: 0.8195 (pm20) REVERT: g 87 LEU cc_start: 0.8460 (mm) cc_final: 0.8204 (mp) REVERT: g 94 TYR cc_start: 0.8991 (m-80) cc_final: 0.8588 (m-80) REVERT: g 104 ASN cc_start: 0.8554 (OUTLIER) cc_final: 0.8329 (t0) REVERT: h 8 LYS cc_start: 0.9052 (OUTLIER) cc_final: 0.8462 (tmmm) REVERT: h 17 ASP cc_start: 0.9013 (OUTLIER) cc_final: 0.8662 (p0) REVERT: i 116 ARG cc_start: 0.8777 (mtm-85) cc_final: 0.8527 (mtm-85) REVERT: i 124 VAL cc_start: 0.9089 (OUTLIER) cc_final: 0.8830 (t) REVERT: k 1 MET cc_start: 0.7744 (pmm) cc_final: 0.7329 (ptt) REVERT: k 13 LYS cc_start: 0.8524 (ptpp) cc_final: 0.8311 (ptpt) REVERT: k 69 ARG cc_start: 0.8678 (OUTLIER) cc_final: 0.7984 (mtm-85) REVERT: m 110 MET cc_start: 0.8724 (mmm) cc_final: 0.8179 (mmm) REVERT: n 15 ARG cc_start: 0.8951 (tpp80) cc_final: 0.8528 (mmm-85) REVERT: n 19 GLN cc_start: 0.9236 (tm-30) cc_final: 0.8860 (tm-30) REVERT: n 93 ASP cc_start: 0.9094 (t70) cc_final: 0.8704 (t0) REVERT: n 104 GLN cc_start: 0.8044 (tp-100) cc_final: 0.7686 (tp-100) REVERT: o 7 GLN cc_start: 0.8719 (tp40) cc_final: 0.8247 (tp-100) REVERT: o 11 GLU cc_start: 0.8633 (mp0) cc_final: 0.8394 (mp0) REVERT: o 63 LYS cc_start: 0.8296 (ttmm) cc_final: 0.7855 (tttm) REVERT: o 113 ARG cc_start: 0.7545 (ttt90) cc_final: 0.7240 (ttt90) REVERT: p 84 LYS cc_start: 0.8786 (mttm) cc_final: 0.8473 (mttm) REVERT: p 102 ASP cc_start: 0.8359 (t0) cc_final: 0.8064 (t0) REVERT: q 60 LYS cc_start: 0.8813 (mmpt) cc_final: 0.8579 (mmpt) REVERT: q 84 ARG cc_start: 0.9276 (OUTLIER) cc_final: 0.8602 (ttp80) REVERT: s 36 LYS cc_start: 0.9239 (OUTLIER) cc_final: 0.9033 (mtpp) REVERT: s 89 GLU cc_start: 0.8558 (pm20) cc_final: 0.8314 (pm20) REVERT: t 59 VAL cc_start: 0.8638 (OUTLIER) cc_final: 0.8417 (m) REVERT: u 14 LYS cc_start: 0.6311 (OUTLIER) cc_final: 0.5753 (tttm) REVERT: v 20 ARG cc_start: 0.9131 (mmt-90) cc_final: 0.8647 (mmt-90) REVERT: v 68 LYS cc_start: 0.9132 (ttmm) cc_final: 0.8922 (ptmm) REVERT: w 62 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8682 (mtmm) REVERT: x 6 LEU cc_start: 0.8892 (mm) cc_final: 0.8514 (tm) REVERT: x 23 ARG cc_start: 0.8746 (OUTLIER) cc_final: 0.7835 (mtp180) REVERT: x 44 LYS cc_start: 0.8852 (OUTLIER) cc_final: 0.8486 (ttpt) REVERT: y 37 GLU cc_start: 0.7717 (tm-30) cc_final: 0.7301 (tm-30) outliers start: 143 outliers final: 76 residues processed: 895 average time/residue: 1.8137 time to fit residues: 2167.0131 Evaluate side-chains 896 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 804 time to evaluate : 3.669 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 28 ARG Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 3 residue 28 SER Chi-restraints excluded: chain c residue 3 VAL Chi-restraints excluded: chain c residue 19 VAL Chi-restraints excluded: chain c residue 115 GLN Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 141 VAL Chi-restraints excluded: chain c residue 189 ARG Chi-restraints excluded: chain c residue 229 ASP Chi-restraints excluded: chain c residue 252 THR Chi-restraints excluded: chain c residue 263 THR Chi-restraints excluded: chain d residue 28 GLU Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 97 SER Chi-restraints excluded: chain d residue 110 THR Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 133 LEU Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain f residue 6 ASP Chi-restraints excluded: chain f residue 16 LEU Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 49 LEU Chi-restraints excluded: chain f residue 88 LYS Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 165 GLU Chi-restraints excluded: chain g residue 41 VAL Chi-restraints excluded: chain g residue 79 VAL Chi-restraints excluded: chain g residue 103 ILE Chi-restraints excluded: chain g residue 104 ASN Chi-restraints excluded: chain h residue 8 LYS Chi-restraints excluded: chain h residue 17 ASP Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 95 ARG Chi-restraints excluded: chain i residue 124 VAL Chi-restraints excluded: chain i residue 131 ASN Chi-restraints excluded: chain j residue 24 VAL Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain k residue 7 SER Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 42 SER Chi-restraints excluded: chain k residue 69 ARG Chi-restraints excluded: chain k residue 80 SER Chi-restraints excluded: chain k residue 110 VAL Chi-restraints excluded: chain k residue 118 THR Chi-restraints excluded: chain k residue 142 ILE Chi-restraints excluded: chain l residue 26 VAL Chi-restraints excluded: chain l residue 36 VAL Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain m residue 6 SER Chi-restraints excluded: chain n residue 28 VAL Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 38 GLN Chi-restraints excluded: chain n residue 95 SER Chi-restraints excluded: chain o residue 65 SER Chi-restraints excluded: chain o residue 85 SER Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain o residue 111 LYS Chi-restraints excluded: chain p residue 52 GLN Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain q residue 84 ARG Chi-restraints excluded: chain r residue 108 SER Chi-restraints excluded: chain s residue 16 VAL Chi-restraints excluded: chain s residue 32 LEU Chi-restraints excluded: chain s residue 36 LYS Chi-restraints excluded: chain t residue 49 VAL Chi-restraints excluded: chain t residue 59 VAL Chi-restraints excluded: chain t residue 83 VAL Chi-restraints excluded: chain t residue 103 ILE Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain u residue 61 LEU Chi-restraints excluded: chain u residue 86 LEU Chi-restraints excluded: chain v residue 12 ASN Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain v residue 67 VAL Chi-restraints excluded: chain v residue 70 GLU Chi-restraints excluded: chain v residue 76 ASN Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 62 LYS Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 10 SER Chi-restraints excluded: chain x residue 23 ARG Chi-restraints excluded: chain x residue 40 SER Chi-restraints excluded: chain x residue 44 LYS Chi-restraints excluded: chain x residue 57 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 606 random chunks: chunk 197 optimal weight: 8.9990 chunk 527 optimal weight: 10.0000 chunk 115 optimal weight: 8.9990 chunk 343 optimal weight: 6.9990 chunk 144 optimal weight: 10.0000 chunk 586 optimal weight: 2.9990 chunk 486 optimal weight: 3.9990 chunk 271 optimal weight: 10.0000 chunk 48 optimal weight: 10.0000 chunk 193 optimal weight: 8.9990 chunk 307 optimal weight: 10.0000 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 26 ASN 1 13 ASN c 60 GLN c 86 ASN c 239 ASN ** d 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 94 GLN d 130 GLN d 173 GLN f 21 ASN f 37 ASN g 20 ASN ** g 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 143 GLN ** h 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 28 ASN ** m 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 91 GLN r 57 ASN t 66 GLN u 49 ASN v 76 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8699 moved from start: 0.1537 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.091 96527 Z= 0.529 Angle : 0.750 13.084 144881 Z= 0.389 Chirality : 0.044 0.386 18527 Planarity : 0.007 0.133 7403 Dihedral : 22.841 173.852 49441 Min Nonbonded Distance : 1.994 Molprobity Statistics. All-atom Clashscore : 11.03 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.55 % Favored : 95.41 % Rotamer: Outliers : 7.01 % Allowed : 29.34 % Favored : 63.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.00 % 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: -0.42 (0.14), residues: 3206 helix: 0.69 (0.17), residues: 873 sheet: -0.62 (0.20), residues: 655 loop : -0.58 (0.15), residues: 1678 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP o 31 HIS 0.010 0.002 HIS q 89 PHE 0.035 0.002 PHE l 9 TYR 0.025 0.002 TYR f 22 ARG 0.021 0.001 ARG f 92 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1017 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 186 poor density : 831 time to evaluate : 3.797 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 33 LYS cc_start: 0.8935 (tppt) cc_final: 0.8683 (tppt) REVERT: 2 19 LYS cc_start: 0.9035 (OUTLIER) cc_final: 0.8822 (mtmm) REVERT: 2 52 LYS cc_start: 0.8734 (ttmt) cc_final: 0.8511 (ttmm) REVERT: 3 32 LYS cc_start: 0.9139 (ttpt) cc_final: 0.8913 (tppt) REVERT: 4 41 HIS cc_start: 0.8763 (t-90) cc_final: 0.8242 (t-90) REVERT: c 19 VAL cc_start: 0.9345 (OUTLIER) cc_final: 0.9103 (m) REVERT: c 98 ASP cc_start: 0.8463 (p0) cc_final: 0.8080 (p0) REVERT: c 111 LYS cc_start: 0.8522 (ptmm) cc_final: 0.8207 (pttp) REVERT: c 189 ARG cc_start: 0.8791 (OUTLIER) cc_final: 0.8292 (ptm160) REVERT: c 225 MET cc_start: 0.9189 (mmt) cc_final: 0.8065 (mmt) REVERT: d 2 ILE cc_start: 0.8893 (pp) cc_final: 0.8587 (pp) REVERT: d 96 ILE cc_start: 0.9017 (mt) cc_final: 0.8493 (tt) REVERT: e 9 GLN cc_start: 0.8185 (mm-40) cc_final: 0.7970 (mm-40) REVERT: e 111 GLU cc_start: 0.7994 (tp30) cc_final: 0.7600 (tp30) REVERT: e 136 GLN cc_start: 0.8447 (tp-100) cc_final: 0.8024 (tp40) REVERT: e 145 ASP cc_start: 0.8074 (t0) cc_final: 0.7873 (t0) REVERT: e 199 MET cc_start: 0.8257 (mpp) cc_final: 0.7866 (mpp) REVERT: f 38 MET cc_start: 0.8202 (pmm) cc_final: 0.7903 (pmm) REVERT: f 52 ASN cc_start: 0.8969 (m110) cc_final: 0.8635 (m110) REVERT: f 72 LYS cc_start: 0.9078 (pptt) cc_final: 0.8664 (pptt) REVERT: f 87 CYS cc_start: 0.8317 (m) cc_final: 0.7811 (m) REVERT: f 88 LYS cc_start: 0.8423 (OUTLIER) cc_final: 0.8209 (tttp) REVERT: f 163 ASP cc_start: 0.8766 (m-30) cc_final: 0.7834 (m-30) REVERT: f 165 GLU cc_start: 0.8732 (OUTLIER) cc_final: 0.8287 (pm20) REVERT: g 71 LEU cc_start: 0.9253 (mt) cc_final: 0.9040 (mp) REVERT: g 104 ASN cc_start: 0.8583 (OUTLIER) cc_final: 0.8257 (t0) REVERT: g 114 ASP cc_start: 0.8015 (m-30) cc_final: 0.7793 (m-30) REVERT: h 8 LYS cc_start: 0.9079 (OUTLIER) cc_final: 0.8499 (tmmm) REVERT: h 17 ASP cc_start: 0.9098 (OUTLIER) cc_final: 0.8819 (p0) REVERT: j 4 GLU cc_start: 0.8558 (OUTLIER) cc_final: 0.8175 (mm-30) REVERT: j 7 MET cc_start: 0.8314 (OUTLIER) cc_final: 0.6946 (mpp) REVERT: j 17 ARG cc_start: 0.8031 (OUTLIER) cc_final: 0.7679 (mmt90) REVERT: j 69 VAL cc_start: 0.8571 (OUTLIER) cc_final: 0.8248 (m) REVERT: k 1 MET cc_start: 0.7980 (pmm) cc_final: 0.7580 (ptt) REVERT: k 69 ARG cc_start: 0.8855 (OUTLIER) cc_final: 0.8055 (mtm-85) REVERT: n 19 GLN cc_start: 0.9265 (tm-30) cc_final: 0.8911 (tm-30) REVERT: n 21 LEU cc_start: 0.9585 (OUTLIER) cc_final: 0.9215 (mm) REVERT: n 93 ASP cc_start: 0.9102 (t70) cc_final: 0.8802 (t0) REVERT: n 104 GLN cc_start: 0.8184 (OUTLIER) cc_final: 0.7816 (tp-100) REVERT: o 7 GLN cc_start: 0.8696 (tp40) cc_final: 0.8230 (tp-100) REVERT: o 52 ASN cc_start: 0.8279 (p0) cc_final: 0.7806 (p0) REVERT: o 63 LYS cc_start: 0.8406 (ttmm) cc_final: 0.8055 (tttp) REVERT: o 113 ARG cc_start: 0.7604 (ttt90) cc_final: 0.7267 (ttt90) REVERT: p 84 LYS cc_start: 0.8814 (mttm) cc_final: 0.8474 (mttm) REVERT: p 102 ASP cc_start: 0.8424 (t0) cc_final: 0.8029 (t0) REVERT: q 60 LYS cc_start: 0.8850 (mmpt) cc_final: 0.8611 (mmpt) REVERT: s 36 LYS cc_start: 0.9257 (OUTLIER) cc_final: 0.8902 (ttpp) REVERT: s 77 ARG cc_start: 0.9186 (OUTLIER) cc_final: 0.8668 (mtt180) REVERT: s 89 GLU cc_start: 0.8608 (OUTLIER) cc_final: 0.8266 (pm20) REVERT: t 37 GLU cc_start: 0.8604 (tm-30) cc_final: 0.8374 (tm-30) REVERT: t 59 VAL cc_start: 0.8682 (OUTLIER) cc_final: 0.8440 (m) REVERT: u 14 LYS cc_start: 0.6505 (OUTLIER) cc_final: 0.5926 (tttt) REVERT: w 62 LYS cc_start: 0.9151 (OUTLIER) cc_final: 0.8671 (mtmm) REVERT: x 23 ARG cc_start: 0.8839 (OUTLIER) cc_final: 0.7899 (mtp180) REVERT: x 44 LYS cc_start: 0.8904 (OUTLIER) cc_final: 0.8576 (ttpt) REVERT: y 37 GLU cc_start: 0.7798 (tm-30) cc_final: 0.7380 (tm-30) outliers start: 186 outliers final: 109 residues processed: 910 average time/residue: 1.7985 time to fit residues: 2196.7636 Evaluate side-chains 950 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 818 time to evaluate : 3.711 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 28 ARG Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 2 residue 7 VAL Chi-restraints excluded: chain 2 residue 19 LYS Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 51 SER Chi-restraints excluded: chain 3 residue 28 SER Chi-restraints excluded: chain 4 residue 1 MET Chi-restraints excluded: chain c residue 3 VAL Chi-restraints excluded: chain c residue 19 VAL Chi-restraints excluded: chain c residue 115 GLN Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 133 ARG Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 141 VAL Chi-restraints excluded: chain c residue 145 GLU Chi-restraints excluded: chain c residue 189 ARG Chi-restraints excluded: chain c residue 203 ARG Chi-restraints excluded: chain c residue 229 ASP Chi-restraints excluded: chain c residue 263 THR Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 97 SER Chi-restraints excluded: chain d residue 110 THR Chi-restraints excluded: chain d residue 137 SER Chi-restraints excluded: chain e residue 14 VAL Chi-restraints excluded: chain e residue 72 SER Chi-restraints excluded: chain e residue 84 THR Chi-restraints excluded: chain e residue 133 LEU Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain e residue 189 THR Chi-restraints excluded: chain f residue 6 ASP Chi-restraints excluded: chain f residue 16 LEU Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 88 LYS Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 130 MET Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 150 ARG Chi-restraints excluded: chain f residue 165 GLU Chi-restraints excluded: chain g residue 39 ASP Chi-restraints excluded: chain g residue 41 VAL Chi-restraints excluded: chain g residue 79 VAL Chi-restraints excluded: chain g residue 104 ASN Chi-restraints excluded: chain g residue 122 THR Chi-restraints excluded: chain g residue 155 GLU Chi-restraints excluded: chain h residue 8 LYS Chi-restraints excluded: chain h residue 17 ASP Chi-restraints excluded: chain i residue 3 THR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 95 ARG Chi-restraints excluded: chain i residue 124 VAL Chi-restraints excluded: chain i residue 131 ASN Chi-restraints excluded: chain i residue 136 GLN Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain j residue 4 GLU Chi-restraints excluded: chain j residue 6 THR Chi-restraints excluded: chain j residue 7 MET Chi-restraints excluded: chain j residue 17 ARG Chi-restraints excluded: chain j residue 24 VAL Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 66 LYS Chi-restraints excluded: chain j residue 69 VAL Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 86 LEU Chi-restraints excluded: chain j residue 90 ASN Chi-restraints excluded: chain j residue 122 VAL Chi-restraints excluded: chain k residue 7 SER Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 42 SER Chi-restraints excluded: chain k residue 69 ARG Chi-restraints excluded: chain k residue 110 VAL Chi-restraints excluded: chain k residue 118 THR Chi-restraints excluded: chain k residue 127 VAL Chi-restraints excluded: chain k residue 142 ILE Chi-restraints excluded: chain l residue 26 VAL Chi-restraints excluded: chain l residue 36 VAL Chi-restraints excluded: chain l residue 134 THR Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain m residue 6 SER Chi-restraints excluded: chain n residue 21 LEU Chi-restraints excluded: chain n residue 28 VAL Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 35 ILE Chi-restraints excluded: chain n residue 38 GLN Chi-restraints excluded: chain n residue 95 SER Chi-restraints excluded: chain n residue 104 GLN Chi-restraints excluded: chain o residue 65 SER Chi-restraints excluded: chain o residue 85 SER Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain o residue 111 LYS Chi-restraints excluded: chain p residue 52 GLN Chi-restraints excluded: chain p residue 100 VAL Chi-restraints excluded: chain q residue 1 MET Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 29 THR Chi-restraints excluded: chain q residue 32 THR Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 57 ASN Chi-restraints excluded: chain r residue 108 SER Chi-restraints excluded: chain s residue 8 LEU Chi-restraints excluded: chain s residue 16 VAL Chi-restraints excluded: chain s residue 32 LEU Chi-restraints excluded: chain s residue 36 LYS Chi-restraints excluded: chain s residue 77 ARG Chi-restraints excluded: chain s residue 89 GLU Chi-restraints excluded: chain t residue 59 VAL Chi-restraints excluded: chain t residue 70 VAL Chi-restraints excluded: chain t residue 83 VAL Chi-restraints excluded: chain t residue 103 ILE Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain u residue 61 LEU Chi-restraints excluded: chain u residue 90 ASP Chi-restraints excluded: chain v residue 12 ASN Chi-restraints excluded: chain v residue 32 LEU Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain v residue 67 VAL Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 62 LYS Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 10 SER Chi-restraints excluded: chain x residue 13 GLU Chi-restraints excluded: chain x residue 23 ARG Chi-restraints excluded: chain x residue 40 SER Chi-restraints excluded: chain x residue 44 LYS Chi-restraints excluded: chain y residue 44 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 606 random chunks: chunk 565 optimal weight: 7.9990 chunk 66 optimal weight: 10.0000 chunk 334 optimal weight: 3.9990 chunk 428 optimal weight: 0.9980 chunk 331 optimal weight: 0.7980 chunk 493 optimal weight: 0.9980 chunk 327 optimal weight: 0.9990 chunk 584 optimal weight: 0.8980 chunk 365 optimal weight: 7.9990 chunk 356 optimal weight: 0.9980 chunk 269 optimal weight: 6.9990 overall best weight: 0.9380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 26 ASN c 60 GLN d 32 ASN d 94 GLN d 130 GLN d 150 GLN g 20 ASN ** g 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 28 ASN i 58 ASN ** l 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 72 ASN ** q 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 91 GLN r 57 ASN s 59 ASN t 66 GLN u 49 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8546 moved from start: 0.1744 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 96527 Z= 0.138 Angle : 0.582 13.708 144881 Z= 0.314 Chirality : 0.033 0.397 18527 Planarity : 0.006 0.121 7403 Dihedral : 22.870 177.368 49441 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 10.04 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.56 % Favored : 97.41 % Rotamer: Outliers : 4.18 % Allowed : 32.77 % Favored : 63.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.00 % 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: -0.08 (0.15), residues: 3206 helix: 1.17 (0.18), residues: 861 sheet: -0.63 (0.19), residues: 692 loop : -0.37 (0.15), residues: 1653 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP f 97 HIS 0.007 0.001 HIS u 88 PHE 0.037 0.001 PHE l 9 TYR 0.021 0.001 TYR h 25 ARG 0.017 0.001 ARG f 167 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 960 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 849 time to evaluate : 3.794 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 33 LYS cc_start: 0.8731 (tppt) cc_final: 0.8479 (tppp) REVERT: 1 2 LYS cc_start: 0.8931 (tttt) cc_final: 0.8708 (tttm) REVERT: 3 32 LYS cc_start: 0.9095 (ttpt) cc_final: 0.8823 (tppt) REVERT: 4 41 HIS cc_start: 0.8644 (t-90) cc_final: 0.8177 (t-90) REVERT: c 20 VAL cc_start: 0.9258 (p) cc_final: 0.9037 (m) REVERT: c 98 ASP cc_start: 0.8527 (p0) cc_final: 0.8184 (p0) REVERT: c 111 LYS cc_start: 0.8565 (ptmm) cc_final: 0.8340 (pttp) REVERT: c 225 MET cc_start: 0.8740 (mmt) cc_final: 0.8399 (mmm) REVERT: e 95 LYS cc_start: 0.8413 (tttt) cc_final: 0.8085 (tttt) REVERT: e 111 GLU cc_start: 0.7880 (tp30) cc_final: 0.7492 (tp30) REVERT: e 130 LYS cc_start: 0.8571 (mmpt) cc_final: 0.8196 (mmpt) REVERT: e 136 GLN cc_start: 0.8337 (tp-100) cc_final: 0.7777 (tp40) REVERT: e 145 ASP cc_start: 0.8093 (t0) cc_final: 0.7837 (t0) REVERT: e 195 GLN cc_start: 0.8666 (tt0) cc_final: 0.7861 (tt0) REVERT: e 198 GLU cc_start: 0.8859 (mm-30) cc_final: 0.8565 (mm-30) REVERT: e 199 MET cc_start: 0.8151 (mpp) cc_final: 0.7827 (mpp) REVERT: f 33 LYS cc_start: 0.8857 (ptpt) cc_final: 0.8514 (ptpp) REVERT: f 38 MET cc_start: 0.8036 (OUTLIER) cc_final: 0.7802 (pmm) REVERT: f 72 LYS cc_start: 0.9039 (pptt) cc_final: 0.8654 (pptt) REVERT: f 87 CYS cc_start: 0.8260 (m) cc_final: 0.7786 (m) REVERT: f 108 VAL cc_start: 0.8007 (OUTLIER) cc_final: 0.7771 (m) REVERT: f 114 PHE cc_start: 0.7867 (t80) cc_final: 0.7486 (t80) REVERT: f 165 GLU cc_start: 0.8787 (OUTLIER) cc_final: 0.8192 (pm20) REVERT: g 71 LEU cc_start: 0.9163 (mt) cc_final: 0.8938 (mp) REVERT: g 94 TYR cc_start: 0.8944 (m-80) cc_final: 0.8579 (m-80) REVERT: h 8 LYS cc_start: 0.9027 (OUTLIER) cc_final: 0.8412 (tmmm) REVERT: i 99 ARG cc_start: 0.8652 (mmm-85) cc_final: 0.8164 (mmm160) REVERT: i 116 ARG cc_start: 0.8745 (mtm-85) cc_final: 0.8500 (mtm-85) REVERT: i 124 VAL cc_start: 0.9082 (OUTLIER) cc_final: 0.8798 (t) REVERT: k 1 MET cc_start: 0.7822 (pmm) cc_final: 0.7340 (pmt) REVERT: k 69 ARG cc_start: 0.8624 (OUTLIER) cc_final: 0.8057 (mmm-85) REVERT: m 110 MET cc_start: 0.8691 (mmm) cc_final: 0.8098 (mmm) REVERT: n 15 ARG cc_start: 0.8922 (tpp80) cc_final: 0.8495 (mmm-85) REVERT: n 19 GLN cc_start: 0.9232 (tm-30) cc_final: 0.8853 (tm-30) REVERT: n 93 ASP cc_start: 0.9088 (t70) cc_final: 0.8676 (t0) REVERT: n 104 GLN cc_start: 0.7954 (OUTLIER) cc_final: 0.7569 (tp-100) REVERT: o 7 GLN cc_start: 0.8764 (tp40) cc_final: 0.8332 (tp-100) REVERT: o 11 GLU cc_start: 0.8683 (mp0) cc_final: 0.8421 (mp0) REVERT: o 13 MET cc_start: 0.8790 (mmm) cc_final: 0.8485 (mmt) REVERT: o 63 LYS cc_start: 0.8297 (ttmm) cc_final: 0.7954 (tttp) REVERT: o 113 ARG cc_start: 0.7497 (ttt90) cc_final: 0.7036 (ttt90) REVERT: p 84 LYS cc_start: 0.8766 (mttm) cc_final: 0.8424 (mttm) REVERT: p 102 ASP cc_start: 0.8318 (t0) cc_final: 0.8112 (t0) REVERT: q 33 VAL cc_start: 0.8716 (t) cc_final: 0.8372 (p) REVERT: q 60 LYS cc_start: 0.8790 (mmpt) cc_final: 0.8571 (mmpt) REVERT: q 68 ARG cc_start: 0.8404 (OUTLIER) cc_final: 0.7743 (mmm160) REVERT: s 89 GLU cc_start: 0.8512 (pm20) cc_final: 0.8134 (pm20) REVERT: t 59 VAL cc_start: 0.8611 (OUTLIER) cc_final: 0.8399 (m) REVERT: u 14 LYS cc_start: 0.6197 (OUTLIER) cc_final: 0.5755 (tttm) REVERT: u 93 ARG cc_start: 0.8863 (mtt-85) cc_final: 0.8525 (mtt180) REVERT: v 20 ARG cc_start: 0.9109 (mmt-90) cc_final: 0.8702 (mmt-90) REVERT: w 62 LYS cc_start: 0.9198 (OUTLIER) cc_final: 0.8723 (mtmm) REVERT: x 6 LEU cc_start: 0.8761 (mm) cc_final: 0.8491 (tm) REVERT: x 44 LYS cc_start: 0.8796 (OUTLIER) cc_final: 0.8404 (ttpt) REVERT: x 52 ARG cc_start: 0.9094 (mtt-85) cc_final: 0.8657 (mtt-85) REVERT: z 40 ARG cc_start: 0.8792 (mmm160) cc_final: 0.8414 (mtp85) outliers start: 111 outliers final: 64 residues processed: 895 average time/residue: 1.8549 time to fit residues: 2222.9879 Evaluate side-chains 885 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 809 time to evaluate : 3.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 28 SER Chi-restraints excluded: chain 4 residue 20 ASN Chi-restraints excluded: chain c residue 3 VAL Chi-restraints excluded: chain c residue 78 VAL Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 141 VAL Chi-restraints excluded: chain c residue 229 ASP Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 97 SER Chi-restraints excluded: chain d residue 110 THR Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain f residue 6 ASP Chi-restraints excluded: chain f residue 16 LEU Chi-restraints excluded: chain f residue 23 ASN Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 38 MET Chi-restraints excluded: chain f residue 49 LEU Chi-restraints excluded: chain f residue 88 LYS Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 108 VAL Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 165 GLU Chi-restraints excluded: chain g residue 41 VAL Chi-restraints excluded: chain g residue 122 THR Chi-restraints excluded: chain h residue 8 LYS Chi-restraints excluded: chain i residue 3 THR Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 50 THR Chi-restraints excluded: chain i residue 95 ARG Chi-restraints excluded: chain i residue 124 VAL Chi-restraints excluded: chain i residue 131 ASN Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain j residue 24 VAL Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 122 VAL Chi-restraints excluded: chain k residue 7 SER Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 42 SER Chi-restraints excluded: chain k residue 69 ARG Chi-restraints excluded: chain k residue 142 ILE Chi-restraints excluded: chain l residue 36 VAL Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain m residue 6 SER Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 36 TYR Chi-restraints excluded: chain n residue 38 GLN Chi-restraints excluded: chain n residue 95 SER Chi-restraints excluded: chain n residue 104 GLN Chi-restraints excluded: chain o residue 65 SER Chi-restraints excluded: chain o residue 85 SER Chi-restraints excluded: chain p residue 52 GLN Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 32 THR Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain q residue 68 ARG Chi-restraints excluded: chain r residue 57 ASN Chi-restraints excluded: chain s residue 16 VAL Chi-restraints excluded: chain t residue 49 VAL Chi-restraints excluded: chain t residue 59 VAL Chi-restraints excluded: chain t residue 70 VAL Chi-restraints excluded: chain t residue 83 VAL Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain u residue 61 LEU Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 62 LYS Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 40 SER Chi-restraints excluded: chain x residue 44 LYS Chi-restraints excluded: chain x residue 57 LEU Chi-restraints excluded: chain y residue 41 THR Chi-restraints excluded: chain y residue 48 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 606 random chunks: chunk 361 optimal weight: 7.9990 chunk 233 optimal weight: 8.9990 chunk 348 optimal weight: 5.9990 chunk 175 optimal weight: 10.0000 chunk 114 optimal weight: 8.9990 chunk 113 optimal weight: 6.9990 chunk 371 optimal weight: 0.0570 chunk 397 optimal weight: 6.9990 chunk 288 optimal weight: 10.0000 chunk 54 optimal weight: 10.0000 chunk 459 optimal weight: 5.9990 overall best weight: 5.2106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 26 ASN c 60 GLN c 239 ASN d 94 GLN d 130 GLN d 150 GLN d 167 ASN f 37 ASN g 20 ASN ** g 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 28 ASN i 128 ASN l 3 GLN ** m 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 56 GLN p 71 GLN ** q 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 91 GLN r 57 ASN t 66 GLN u 49 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8676 moved from start: 0.1535 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.085 96527 Z= 0.440 Angle : 0.706 13.136 144881 Z= 0.369 Chirality : 0.041 0.385 18527 Planarity : 0.007 0.131 7403 Dihedral : 22.803 174.333 49441 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 10.75 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.09 % Favored : 95.88 % Rotamer: Outliers : 5.27 % Allowed : 32.54 % Favored : 62.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.00 % 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: -0.33 (0.15), residues: 3206 helix: 0.81 (0.17), residues: 879 sheet: -0.68 (0.20), residues: 675 loop : -0.50 (0.15), residues: 1652 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP f 97 HIS 0.010 0.001 HIS q 89 PHE 0.068 0.002 PHE l 9 TYR 0.037 0.002 TYR f 22 ARG 0.014 0.001 ARG e 61 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 975 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 835 time to evaluate : 3.842 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 33 LYS cc_start: 0.8889 (tppt) cc_final: 0.8657 (tppt) REVERT: 3 32 LYS cc_start: 0.9149 (ttpt) cc_final: 0.8916 (tppt) REVERT: 4 41 HIS cc_start: 0.8765 (t-90) cc_final: 0.8250 (t-90) REVERT: c 19 VAL cc_start: 0.9338 (OUTLIER) cc_final: 0.9091 (m) REVERT: c 98 ASP cc_start: 0.8523 (p0) cc_final: 0.8288 (p0) REVERT: c 111 LYS cc_start: 0.8476 (ptmm) cc_final: 0.8196 (pttp) REVERT: c 189 ARG cc_start: 0.8743 (OUTLIER) cc_final: 0.8126 (ptm160) REVERT: c 225 MET cc_start: 0.9121 (mmt) cc_final: 0.8271 (mmt) REVERT: d 28 GLU cc_start: 0.8642 (tm-30) cc_final: 0.8343 (tm-30) REVERT: d 96 ILE cc_start: 0.9048 (mt) cc_final: 0.8528 (tt) REVERT: e 61 ARG cc_start: 0.8632 (ttp-110) cc_final: 0.8408 (ttp80) REVERT: e 95 LYS cc_start: 0.8331 (tttt) cc_final: 0.7975 (tttt) REVERT: e 111 GLU cc_start: 0.7968 (tp30) cc_final: 0.7504 (tp30) REVERT: e 136 GLN cc_start: 0.8440 (tp-100) cc_final: 0.8018 (tp40) REVERT: e 145 ASP cc_start: 0.8092 (t0) cc_final: 0.7884 (t0) REVERT: e 199 MET cc_start: 0.8199 (mpp) cc_final: 0.7811 (mpp) REVERT: f 33 LYS cc_start: 0.8813 (ptpt) cc_final: 0.8399 (ptpp) REVERT: f 52 ASN cc_start: 0.8887 (m110) cc_final: 0.8583 (m110) REVERT: f 72 LYS cc_start: 0.9078 (pptt) cc_final: 0.8669 (pptt) REVERT: f 87 CYS cc_start: 0.8342 (m) cc_final: 0.7840 (m) REVERT: f 88 LYS cc_start: 0.8424 (OUTLIER) cc_final: 0.8197 (tttp) REVERT: f 135 GLN cc_start: 0.8388 (pm20) cc_final: 0.8055 (pm20) REVERT: f 142 ASP cc_start: 0.8483 (p0) cc_final: 0.8225 (p0) REVERT: f 163 ASP cc_start: 0.8719 (m-30) cc_final: 0.8479 (t0) REVERT: f 165 GLU cc_start: 0.8739 (OUTLIER) cc_final: 0.8349 (pm20) REVERT: g 71 LEU cc_start: 0.9225 (mt) cc_final: 0.8999 (mp) REVERT: h 8 LYS cc_start: 0.9087 (OUTLIER) cc_final: 0.8512 (tmmm) REVERT: h 25 TYR cc_start: 0.8785 (t80) cc_final: 0.8584 (t80) REVERT: i 116 ARG cc_start: 0.8868 (mtm-85) cc_final: 0.8618 (mtm-85) REVERT: k 1 MET cc_start: 0.8022 (pmm) cc_final: 0.7513 (pmt) REVERT: k 69 ARG cc_start: 0.8794 (OUTLIER) cc_final: 0.7976 (mtm-85) REVERT: n 19 GLN cc_start: 0.9261 (tm-30) cc_final: 0.8863 (tm-30) REVERT: n 21 LEU cc_start: 0.9539 (mm) cc_final: 0.9197 (mm) REVERT: n 93 ASP cc_start: 0.9100 (t70) cc_final: 0.8802 (t0) REVERT: n 104 GLN cc_start: 0.8167 (OUTLIER) cc_final: 0.7812 (tp-100) REVERT: o 7 GLN cc_start: 0.8715 (tp40) cc_final: 0.8259 (tp-100) REVERT: o 11 GLU cc_start: 0.8649 (mp0) cc_final: 0.8361 (mp0) REVERT: o 13 MET cc_start: 0.8838 (mmm) cc_final: 0.8449 (mmt) REVERT: o 52 ASN cc_start: 0.8305 (p0) cc_final: 0.7756 (p0) REVERT: o 63 LYS cc_start: 0.8382 (ttmm) cc_final: 0.7962 (tttm) REVERT: o 113 ARG cc_start: 0.7580 (ttt90) cc_final: 0.7297 (ttt90) REVERT: p 84 LYS cc_start: 0.8800 (mttm) cc_final: 0.8459 (mttm) REVERT: p 102 ASP cc_start: 0.8381 (t0) cc_final: 0.8041 (t0) REVERT: q 60 LYS cc_start: 0.8853 (mmpt) cc_final: 0.8618 (mmpt) REVERT: s 36 LYS cc_start: 0.9250 (OUTLIER) cc_final: 0.9037 (mtpp) REVERT: t 59 VAL cc_start: 0.8650 (OUTLIER) cc_final: 0.8425 (m) REVERT: u 14 LYS cc_start: 0.6514 (OUTLIER) cc_final: 0.5843 (tttm) REVERT: v 20 ARG cc_start: 0.9202 (mmt-90) cc_final: 0.8690 (mmt-90) REVERT: w 62 LYS cc_start: 0.9163 (OUTLIER) cc_final: 0.8677 (mtmm) REVERT: x 6 LEU cc_start: 0.8951 (mm) cc_final: 0.8444 (tm) REVERT: x 10 SER cc_start: 0.8930 (OUTLIER) cc_final: 0.8701 (p) REVERT: x 44 LYS cc_start: 0.8893 (OUTLIER) cc_final: 0.8533 (ttpt) outliers start: 140 outliers final: 89 residues processed: 901 average time/residue: 1.8180 time to fit residues: 2195.3584 Evaluate side-chains 923 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 821 time to evaluate : 3.766 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 7 VAL Chi-restraints excluded: chain 2 residue 19 LYS Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 3 residue 28 SER Chi-restraints excluded: chain 4 residue 20 ASN Chi-restraints excluded: chain c residue 3 VAL Chi-restraints excluded: chain c residue 19 VAL Chi-restraints excluded: chain c residue 78 VAL Chi-restraints excluded: chain c residue 97 LYS Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 141 VAL Chi-restraints excluded: chain c residue 145 GLU Chi-restraints excluded: chain c residue 189 ARG Chi-restraints excluded: chain c residue 203 ARG Chi-restraints excluded: chain c residue 220 VAL Chi-restraints excluded: chain c residue 229 ASP Chi-restraints excluded: chain d residue 32 ASN Chi-restraints excluded: chain d residue 97 SER Chi-restraints excluded: chain d residue 110 THR Chi-restraints excluded: chain e residue 31 VAL Chi-restraints excluded: chain e residue 72 SER Chi-restraints excluded: chain e residue 133 LEU Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain f residue 6 ASP Chi-restraints excluded: chain f residue 16 LEU Chi-restraints excluded: chain f residue 23 ASN Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 88 LYS Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 130 MET Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 165 GLU Chi-restraints excluded: chain g residue 41 VAL Chi-restraints excluded: chain g residue 122 THR Chi-restraints excluded: chain h residue 8 LYS Chi-restraints excluded: chain i residue 3 THR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 52 ASP Chi-restraints excluded: chain i residue 95 ARG Chi-restraints excluded: chain i residue 124 VAL Chi-restraints excluded: chain i residue 131 ASN Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain j residue 24 VAL Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 122 VAL Chi-restraints excluded: chain k residue 7 SER Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 42 SER Chi-restraints excluded: chain k residue 69 ARG Chi-restraints excluded: chain k residue 110 VAL Chi-restraints excluded: chain k residue 142 ILE Chi-restraints excluded: chain l residue 26 VAL Chi-restraints excluded: chain l residue 36 VAL Chi-restraints excluded: chain l residue 134 THR Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain m residue 6 SER Chi-restraints excluded: chain m residue 59 SER Chi-restraints excluded: chain n residue 28 VAL Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 38 GLN Chi-restraints excluded: chain n residue 52 SER Chi-restraints excluded: chain n residue 95 SER Chi-restraints excluded: chain n residue 104 GLN Chi-restraints excluded: chain o residue 65 SER Chi-restraints excluded: chain o residue 85 SER Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain p residue 52 GLN Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 32 THR Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 57 ASN Chi-restraints excluded: chain s residue 8 LEU Chi-restraints excluded: chain s residue 16 VAL Chi-restraints excluded: chain s residue 36 LYS Chi-restraints excluded: chain t residue 49 VAL Chi-restraints excluded: chain t residue 59 VAL Chi-restraints excluded: chain t residue 70 VAL Chi-restraints excluded: chain t residue 83 VAL Chi-restraints excluded: chain t residue 103 ILE Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain u residue 61 LEU Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 62 LYS Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 10 SER Chi-restraints excluded: chain x residue 40 SER Chi-restraints excluded: chain x residue 42 LEU Chi-restraints excluded: chain x residue 43 LEU Chi-restraints excluded: chain x residue 44 LYS Chi-restraints excluded: chain x residue 57 LEU Chi-restraints excluded: chain y residue 44 ILE Chi-restraints excluded: chain y residue 48 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 606 random chunks: chunk 531 optimal weight: 3.9990 chunk 559 optimal weight: 4.9990 chunk 510 optimal weight: 4.9990 chunk 544 optimal weight: 0.8980 chunk 327 optimal weight: 0.2980 chunk 237 optimal weight: 6.9990 chunk 427 optimal weight: 9.9990 chunk 167 optimal weight: 6.9990 chunk 491 optimal weight: 1.9990 chunk 514 optimal weight: 3.9990 chunk 542 optimal weight: 2.9990 overall best weight: 2.0386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 26 ASN c 60 GLN d 94 GLN d 130 GLN d 150 GLN f 37 ASN g 20 ASN ** g 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 143 GLN ** h 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 28 ASN i 58 ASN ** l 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 91 GLN r 57 ASN t 66 GLN u 49 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8597 moved from start: 0.1625 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 96527 Z= 0.204 Angle : 0.601 13.553 144881 Z= 0.322 Chirality : 0.034 0.391 18527 Planarity : 0.006 0.124 7403 Dihedral : 22.824 176.074 49441 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 10.00 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.03 % Favored : 96.94 % Rotamer: Outliers : 3.84 % Allowed : 33.97 % Favored : 62.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.00 % 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: -0.19 (0.15), residues: 3206 helix: 1.00 (0.18), residues: 874 sheet: -0.68 (0.20), residues: 686 loop : -0.40 (0.15), residues: 1646 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP f 97 HIS 0.009 0.001 HIS u 88 PHE 0.052 0.002 PHE l 9 TYR 0.022 0.002 TYR h 25 ARG 0.014 0.001 ARG l 18 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 924 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 822 time to evaluate : 3.832 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 2 LYS cc_start: 0.8938 (tttt) cc_final: 0.8684 (tttm) REVERT: 3 32 LYS cc_start: 0.9114 (ttpt) cc_final: 0.8771 (tppt) REVERT: 4 41 HIS cc_start: 0.8728 (t-90) cc_final: 0.8230 (t-90) REVERT: c 19 VAL cc_start: 0.9276 (OUTLIER) cc_final: 0.9056 (m) REVERT: c 98 ASP cc_start: 0.8525 (p0) cc_final: 0.8263 (p0) REVERT: c 111 LYS cc_start: 0.8506 (ptmm) cc_final: 0.8228 (pttp) REVERT: c 225 MET cc_start: 0.8903 (OUTLIER) cc_final: 0.8388 (mmm) REVERT: d 28 GLU cc_start: 0.8598 (tm-30) cc_final: 0.8346 (tm-30) REVERT: d 96 ILE cc_start: 0.8872 (mt) cc_final: 0.8391 (tt) REVERT: e 95 LYS cc_start: 0.8355 (tttt) cc_final: 0.8011 (tttt) REVERT: e 111 GLU cc_start: 0.7906 (tp30) cc_final: 0.7483 (tp30) REVERT: e 130 LYS cc_start: 0.8560 (mmpt) cc_final: 0.8258 (mmmm) REVERT: e 136 GLN cc_start: 0.8364 (tp-100) cc_final: 0.8011 (tp40) REVERT: e 199 MET cc_start: 0.8179 (mpp) cc_final: 0.7801 (mpp) REVERT: f 33 LYS cc_start: 0.8773 (ptpt) cc_final: 0.8486 (ptpp) REVERT: f 72 LYS cc_start: 0.9058 (pptt) cc_final: 0.8661 (pptt) REVERT: f 135 GLN cc_start: 0.8312 (pm20) cc_final: 0.8112 (pm20) REVERT: f 163 ASP cc_start: 0.8730 (m-30) cc_final: 0.8452 (t0) REVERT: f 165 GLU cc_start: 0.8689 (OUTLIER) cc_final: 0.8322 (pm20) REVERT: f 178 ARG cc_start: 0.8519 (tpp-160) cc_final: 0.8269 (tpp-160) REVERT: g 71 LEU cc_start: 0.9183 (mt) cc_final: 0.8945 (mp) REVERT: g 94 TYR cc_start: 0.8973 (m-80) cc_final: 0.8656 (m-80) REVERT: h 8 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8448 (tmmm) REVERT: i 116 ARG cc_start: 0.8779 (mtm-85) cc_final: 0.8531 (mtm-85) REVERT: i 124 VAL cc_start: 0.9108 (OUTLIER) cc_final: 0.8845 (t) REVERT: k 1 MET cc_start: 0.7923 (pmm) cc_final: 0.7449 (pmt) REVERT: k 13 LYS cc_start: 0.8550 (ptpp) cc_final: 0.8345 (ptpt) REVERT: k 69 ARG cc_start: 0.8694 (OUTLIER) cc_final: 0.8073 (mmm-85) REVERT: m 110 MET cc_start: 0.8700 (mmm) cc_final: 0.7999 (mmm) REVERT: n 19 GLN cc_start: 0.9243 (tm-30) cc_final: 0.8852 (tm-30) REVERT: n 93 ASP cc_start: 0.9087 (t70) cc_final: 0.8800 (t0) REVERT: n 104 GLN cc_start: 0.8023 (OUTLIER) cc_final: 0.7661 (tp-100) REVERT: o 7 GLN cc_start: 0.8734 (tp40) cc_final: 0.8260 (tp-100) REVERT: o 11 GLU cc_start: 0.8648 (mp0) cc_final: 0.8339 (mp0) REVERT: o 13 MET cc_start: 0.8800 (mmm) cc_final: 0.8436 (mmt) REVERT: o 52 ASN cc_start: 0.8254 (p0) cc_final: 0.7748 (p0) REVERT: o 113 ARG cc_start: 0.7555 (ttt90) cc_final: 0.7264 (ttt90) REVERT: p 102 ASP cc_start: 0.8326 (t0) cc_final: 0.8081 (t0) REVERT: q 60 LYS cc_start: 0.8822 (mmpt) cc_final: 0.8571 (mmpt) REVERT: t 59 VAL cc_start: 0.8607 (OUTLIER) cc_final: 0.8400 (m) REVERT: u 14 LYS cc_start: 0.6310 (OUTLIER) cc_final: 0.5739 (tttm) REVERT: u 93 ARG cc_start: 0.8864 (mtt-85) cc_final: 0.8546 (mtt180) REVERT: v 20 ARG cc_start: 0.9155 (mmt-90) cc_final: 0.8686 (mmt-90) REVERT: w 62 LYS cc_start: 0.9181 (OUTLIER) cc_final: 0.8691 (mtmm) REVERT: x 6 LEU cc_start: 0.8823 (mm) cc_final: 0.8491 (tm) REVERT: x 44 LYS cc_start: 0.8834 (OUTLIER) cc_final: 0.8414 (ttpt) REVERT: x 52 ARG cc_start: 0.9126 (mtt-85) cc_final: 0.8760 (mtt-85) outliers start: 102 outliers final: 69 residues processed: 868 average time/residue: 1.7920 time to fit residues: 2084.2968 Evaluate side-chains 896 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 80 poor density : 816 time to evaluate : 3.744 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 3 residue 28 SER Chi-restraints excluded: chain 4 residue 20 ASN Chi-restraints excluded: chain c residue 3 VAL Chi-restraints excluded: chain c residue 19 VAL Chi-restraints excluded: chain c residue 78 VAL Chi-restraints excluded: chain c residue 120 VAL Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 141 VAL Chi-restraints excluded: chain c residue 225 MET Chi-restraints excluded: chain c residue 229 ASP Chi-restraints excluded: chain d residue 97 SER Chi-restraints excluded: chain d residue 110 THR Chi-restraints excluded: chain e residue 189 THR Chi-restraints excluded: chain f residue 6 ASP Chi-restraints excluded: chain f residue 16 LEU Chi-restraints excluded: chain f residue 88 LYS Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 150 ARG Chi-restraints excluded: chain f residue 165 GLU Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 39 ASP Chi-restraints excluded: chain g residue 41 VAL Chi-restraints excluded: chain g residue 72 LEU Chi-restraints excluded: chain g residue 105 LEU Chi-restraints excluded: chain g residue 122 THR Chi-restraints excluded: chain h residue 8 LYS Chi-restraints excluded: chain i residue 3 THR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 93 ILE Chi-restraints excluded: chain i residue 95 ARG Chi-restraints excluded: chain i residue 124 VAL Chi-restraints excluded: chain i residue 131 ASN Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain j residue 24 VAL Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 122 VAL Chi-restraints excluded: chain k residue 7 SER Chi-restraints excluded: chain k residue 42 SER Chi-restraints excluded: chain k residue 69 ARG Chi-restraints excluded: chain l residue 26 VAL Chi-restraints excluded: chain l residue 36 VAL Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain m residue 6 SER Chi-restraints excluded: chain m residue 59 SER Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 36 TYR Chi-restraints excluded: chain n residue 38 GLN Chi-restraints excluded: chain n residue 52 SER Chi-restraints excluded: chain n residue 95 SER Chi-restraints excluded: chain n residue 104 GLN Chi-restraints excluded: chain o residue 65 SER Chi-restraints excluded: chain o residue 85 SER Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain p residue 52 GLN Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 32 THR Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain r residue 57 ASN Chi-restraints excluded: chain s residue 16 VAL Chi-restraints excluded: chain t residue 49 VAL Chi-restraints excluded: chain t residue 59 VAL Chi-restraints excluded: chain t residue 70 VAL Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain u residue 61 LEU Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 62 LYS Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 10 SER Chi-restraints excluded: chain x residue 40 SER Chi-restraints excluded: chain x residue 43 LEU Chi-restraints excluded: chain x residue 44 LYS Chi-restraints excluded: chain x residue 57 LEU Chi-restraints excluded: chain y residue 48 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 606 random chunks: chunk 357 optimal weight: 0.9990 chunk 575 optimal weight: 1.9990 chunk 351 optimal weight: 5.9990 chunk 273 optimal weight: 8.9990 chunk 400 optimal weight: 0.5980 chunk 603 optimal weight: 9.9990 chunk 555 optimal weight: 10.0000 chunk 480 optimal weight: 7.9990 chunk 49 optimal weight: 10.0000 chunk 371 optimal weight: 0.0000 chunk 294 optimal weight: 8.9990 overall best weight: 1.9190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 26 ASN 2 28 ASN 3 33 HIS c 60 GLN c 239 ASN d 94 GLN d 130 GLN d 150 GLN g 20 ASN g 64 GLN ** h 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 28 ASN i 135 GLN l 3 GLN ** l 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 11 ASN ** o 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 56 GLN ** q 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 91 GLN r 57 ASN t 66 GLN u 49 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8588 moved from start: 0.1662 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 96527 Z= 0.193 Angle : 0.596 13.464 144881 Z= 0.319 Chirality : 0.033 0.386 18527 Planarity : 0.006 0.124 7403 Dihedral : 22.823 176.307 49441 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 9.93 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.46 % Favored : 96.51 % Rotamer: Outliers : 3.31 % Allowed : 34.95 % Favored : 61.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.00 % 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: -0.11 (0.15), residues: 3206 helix: 1.06 (0.18), residues: 876 sheet: -0.61 (0.19), residues: 718 loop : -0.35 (0.15), residues: 1612 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP f 97 HIS 0.008 0.001 HIS u 88 PHE 0.062 0.002 PHE l 9 TYR 0.034 0.002 TYR f 22 ARG 0.017 0.001 ARG f 133 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6412 Ramachandran restraints generated. 3206 Oldfield, 0 Emsley, 3206 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 902 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 814 time to evaluate : 3.887 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 2 LYS cc_start: 0.8965 (tttt) cc_final: 0.8704 (tttm) REVERT: 3 32 LYS cc_start: 0.9102 (ttpt) cc_final: 0.8757 (tppt) REVERT: 4 41 HIS cc_start: 0.8777 (t-90) cc_final: 0.8242 (t-90) REVERT: c 19 VAL cc_start: 0.9272 (OUTLIER) cc_final: 0.9050 (m) REVERT: c 98 ASP cc_start: 0.8531 (p0) cc_final: 0.8261 (p0) REVERT: c 111 LYS cc_start: 0.8495 (ptmm) cc_final: 0.8231 (pttp) REVERT: d 28 GLU cc_start: 0.8593 (tm-30) cc_final: 0.8269 (tm-30) REVERT: d 96 ILE cc_start: 0.8870 (mt) cc_final: 0.8386 (tt) REVERT: e 95 LYS cc_start: 0.8355 (tttt) cc_final: 0.8010 (tttt) REVERT: e 111 GLU cc_start: 0.7894 (tp30) cc_final: 0.7464 (tp30) REVERT: e 130 LYS cc_start: 0.8532 (mmpt) cc_final: 0.8294 (mmmm) REVERT: e 136 GLN cc_start: 0.8329 (tp-100) cc_final: 0.7970 (tp40) REVERT: e 195 GLN cc_start: 0.8698 (tt0) cc_final: 0.7933 (tt0) REVERT: e 199 MET cc_start: 0.8183 (mpp) cc_final: 0.7842 (mpp) REVERT: f 33 LYS cc_start: 0.8794 (ptpt) cc_final: 0.8517 (ptpp) REVERT: f 38 MET cc_start: 0.8123 (pmm) cc_final: 0.7793 (pmm) REVERT: f 72 LYS cc_start: 0.9045 (pptt) cc_final: 0.8669 (pptt) REVERT: f 115 ARG cc_start: 0.7832 (mmp80) cc_final: 0.7625 (mmp80) REVERT: f 163 ASP cc_start: 0.8730 (m-30) cc_final: 0.8501 (t0) REVERT: f 178 ARG cc_start: 0.8482 (tpp-160) cc_final: 0.8242 (tpp-160) REVERT: g 71 LEU cc_start: 0.9163 (mt) cc_final: 0.8933 (mp) REVERT: g 94 TYR cc_start: 0.8955 (m-80) cc_final: 0.8578 (m-80) REVERT: h 8 LYS cc_start: 0.9039 (OUTLIER) cc_final: 0.8425 (tmmm) REVERT: h 17 ASP cc_start: 0.9022 (OUTLIER) cc_final: 0.8593 (p0) REVERT: i 99 ARG cc_start: 0.8688 (mmm-85) cc_final: 0.8206 (mmm160) REVERT: i 116 ARG cc_start: 0.8802 (mtm-85) cc_final: 0.8563 (mtm-85) REVERT: i 124 VAL cc_start: 0.9111 (OUTLIER) cc_final: 0.8852 (t) REVERT: j 23 LYS cc_start: 0.8735 (tppp) cc_final: 0.8232 (tppp) REVERT: k 1 MET cc_start: 0.7921 (pmm) cc_final: 0.7431 (pmt) REVERT: k 69 ARG cc_start: 0.8647 (OUTLIER) cc_final: 0.8044 (mmm-85) REVERT: l 112 LEU cc_start: 0.9029 (tp) cc_final: 0.8818 (tm) REVERT: m 110 MET cc_start: 0.8679 (mmm) cc_final: 0.8045 (mmm) REVERT: n 19 GLN cc_start: 0.9232 (tm-30) cc_final: 0.8847 (tm-30) REVERT: n 93 ASP cc_start: 0.9085 (t70) cc_final: 0.8802 (t0) REVERT: n 104 GLN cc_start: 0.7995 (OUTLIER) cc_final: 0.7651 (tp-100) REVERT: o 7 GLN cc_start: 0.8716 (tp40) cc_final: 0.8231 (tp-100) REVERT: o 11 GLU cc_start: 0.8644 (mp0) cc_final: 0.8326 (mp0) REVERT: o 13 MET cc_start: 0.8839 (mmm) cc_final: 0.8436 (mmt) REVERT: o 52 ASN cc_start: 0.8278 (p0) cc_final: 0.7755 (p0) REVERT: o 63 LYS cc_start: 0.8320 (ttmm) cc_final: 0.7872 (tttm) REVERT: o 113 ARG cc_start: 0.7550 (ttt90) cc_final: 0.7284 (ttt90) REVERT: p 102 ASP cc_start: 0.8328 (t0) cc_final: 0.8103 (t0) REVERT: q 33 VAL cc_start: 0.8703 (t) cc_final: 0.8371 (p) REVERT: q 60 LYS cc_start: 0.8815 (mmpt) cc_final: 0.8561 (mmpt) REVERT: s 89 GLU cc_start: 0.8689 (pm20) cc_final: 0.8443 (pm20) REVERT: t 59 VAL cc_start: 0.8566 (OUTLIER) cc_final: 0.8360 (m) REVERT: u 14 LYS cc_start: 0.6300 (OUTLIER) cc_final: 0.5751 (tttm) REVERT: u 93 ARG cc_start: 0.8863 (mtt-85) cc_final: 0.8525 (mtt180) REVERT: v 20 ARG cc_start: 0.9152 (mmt-90) cc_final: 0.8703 (mmt-90) REVERT: w 62 LYS cc_start: 0.9175 (OUTLIER) cc_final: 0.8692 (mtmm) REVERT: x 6 LEU cc_start: 0.8775 (mm) cc_final: 0.8457 (tm) REVERT: x 44 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8418 (ttpt) REVERT: x 52 ARG cc_start: 0.9129 (mtt-85) cc_final: 0.8759 (mtt-85) outliers start: 88 outliers final: 69 residues processed: 859 average time/residue: 2.0495 time to fit residues: 2370.1005 Evaluate side-chains 883 residues out of total 2655 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 804 time to evaluate : 3.720 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 3 residue 28 SER Chi-restraints excluded: chain 4 residue 20 ASN Chi-restraints excluded: chain c residue 3 VAL Chi-restraints excluded: chain c residue 19 VAL Chi-restraints excluded: chain c residue 78 VAL Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 141 VAL Chi-restraints excluded: chain c residue 229 ASP Chi-restraints excluded: chain d residue 97 SER Chi-restraints excluded: chain d residue 110 THR Chi-restraints excluded: chain e residue 31 VAL Chi-restraints excluded: chain e residue 189 THR Chi-restraints excluded: chain f residue 6 ASP Chi-restraints excluded: chain f residue 16 LEU Chi-restraints excluded: chain f residue 49 LEU Chi-restraints excluded: chain f residue 88 LYS Chi-restraints excluded: chain f residue 141 ILE Chi-restraints excluded: chain f residue 144 ASP Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 150 ARG Chi-restraints excluded: chain g residue 34 THR Chi-restraints excluded: chain g residue 39 ASP Chi-restraints excluded: chain g residue 41 VAL Chi-restraints excluded: chain g residue 72 LEU Chi-restraints excluded: chain g residue 122 THR Chi-restraints excluded: chain h residue 8 LYS Chi-restraints excluded: chain h residue 17 ASP Chi-restraints excluded: chain i residue 3 THR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 17 VAL Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 95 ARG Chi-restraints excluded: chain i residue 124 VAL Chi-restraints excluded: chain i residue 131 ASN Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain j residue 24 VAL Chi-restraints excluded: chain j residue 57 VAL Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 122 VAL Chi-restraints excluded: chain k residue 7 SER Chi-restraints excluded: chain k residue 69 ARG Chi-restraints excluded: chain l residue 26 VAL Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain m residue 6 SER Chi-restraints excluded: chain m residue 59 SER Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 36 TYR Chi-restraints excluded: chain n residue 38 GLN Chi-restraints excluded: chain n residue 52 SER Chi-restraints excluded: chain n residue 95 SER Chi-restraints excluded: chain n residue 104 GLN Chi-restraints excluded: chain o residue 65 SER Chi-restraints excluded: chain o residue 85 SER Chi-restraints excluded: chain o residue 86 VAL Chi-restraints excluded: chain p residue 52 GLN Chi-restraints excluded: chain q residue 15 SER Chi-restraints excluded: chain q residue 32 THR Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain s residue 8 LEU Chi-restraints excluded: chain s residue 16 VAL Chi-restraints excluded: chain t residue 49 VAL Chi-restraints excluded: chain t residue 59 VAL Chi-restraints excluded: chain t residue 70 VAL Chi-restraints excluded: chain u residue 14 LYS Chi-restraints excluded: chain u residue 41 GLU Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain u residue 61 LEU Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 62 LYS Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 10 SER Chi-restraints excluded: chain x residue 40 SER Chi-restraints excluded: chain x residue 43 LEU Chi-restraints excluded: chain x residue 44 LYS Chi-restraints excluded: chain x residue 57 LEU Chi-restraints excluded: chain y residue 48 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 606 random chunks: chunk 381 optimal weight: 10.0000 chunk 512 optimal weight: 10.0000 chunk 147 optimal weight: 7.9990 chunk 443 optimal weight: 0.0770 chunk 70 optimal weight: 10.0000 chunk 133 optimal weight: 10.0000 chunk 481 optimal weight: 6.9990 chunk 201 optimal weight: 10.0000 chunk 494 optimal weight: 1.9990 chunk 60 optimal weight: 8.9990 chunk 88 optimal weight: 8.9990 overall best weight: 5.2146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 26 ASN c 45 ASN c 60 GLN d 130 GLN d 150 GLN g 20 ASN ** g 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 143 GLN ** h 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 28 ASN i 128 ASN l 3 GLN ** m 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 86 GLN ** q 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 91 GLN t 66 GLN u 49 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3156 r_free = 0.3156 target = 0.083242 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.2907 r_free = 0.2907 target = 0.069486 restraints weight = 184124.029| |-----------------------------------------------------------------------------| r_work (start): 0.2906 rms_B_bonded: 1.29 r_work: 0.2819 rms_B_bonded: 1.99 restraints_weight: 0.5000 r_work: 0.2724 rms_B_bonded: 3.42 restraints_weight: 0.2500 r_work (final): 0.2724 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8674 moved from start: 0.1575 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.084 96527 Z= 0.442 Angle : 0.713 13.151 144881 Z= 0.372 Chirality : 0.041 0.394 18527 Planarity : 0.007 0.131 7403 Dihedral : 22.783 174.291 49441 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 10.96 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.43 % Favored : 95.54 % Rotamer: Outliers : 4.67 % Allowed : 34.01 % Favored : 61.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.00 % 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: -0.44 (0.15), residues: 3206 helix: 0.73 (0.18), residues: 886 sheet: -0.73 (0.19), residues: 700 loop : -0.57 (0.15), residues: 1620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP f 97 HIS 0.009 0.001 HIS q 89 PHE 0.079 0.002 PHE l 9 TYR 0.050 0.003 TYR f 22 ARG 0.018 0.001 ARG 0 44 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 30072.42 seconds wall clock time: 525 minutes 23.27 seconds (31523.27 seconds total)