Starting phenix.real_space_refine on Tue Feb 13 12:41:48 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8de4_27384/02_2024/8de4_27384.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8de4_27384/02_2024/8de4_27384.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8de4_27384/02_2024/8de4_27384.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8de4_27384/02_2024/8de4_27384.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8de4_27384/02_2024/8de4_27384.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8de4_27384/02_2024/8de4_27384.pdb" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.025 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: 6 Type Number sf(0) Gaussians S 35 5.16 5 Cl 1 4.86 5 Na 2 4.78 5 C 4093 2.51 5 N 957 2.21 5 O 1100 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 284": "OD1" <-> "OD2" Residue "A TYR 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 603": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 643": "OE1" <-> "OE2" Residue "B ASP 74": "OD1" <-> "OD2" Residue "B ASP 109": "OD1" <-> "OD2" Residue "C PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 104": "OE1" <-> "OE2" Residue "C GLU 129": "OE1" <-> "OE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 6188 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 4298 Number of conformers: 1 Conformer: "" Number of residues, atoms: 539, 4298 Classifications: {'peptide': 539} Link IDs: {'PTRANS': 23, 'TRANS': 515} Chain: "B" Number of atoms: 913 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 913 Classifications: {'peptide': 118} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 114} Chain: "C" Number of atoms: 830 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 830 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 103} Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 119 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 119 Unusual residues: {' CL': 1, ' NA': 2, 'B40': 1, 'LMT': 1, 'Y01': 2} Classifications: {'undetermined': 7} Link IDs: {None: 6} Time building chain proxies: 4.19, per 1000 atoms: 0.68 Number of scatterers: 6188 At special positions: 0 Unit cell: (79.776, 76.452, 115.509, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Cl 1 17.00 S 35 16.00 Na 2 11.00 O 1100 8.00 N 957 7.00 C 4093 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS A 237 " - pdb=" SG CYS A 246 " distance=2.03 Simple disulfide: pdb=" SG CYS B 41 " - pdb=" SG CYS B 115 " distance=2.03 Simple disulfide: pdb=" SG CYS C 43 " - pdb=" SG CYS C 112 " 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 Links applied BETA1-4 " NAG D 1 " - " NAG D 2 " NAG-ASN " NAG D 1 " - " ASN A 245 " Time building additional restraints: 2.58 Conformation dependent library (CDL) restraints added in 1.3 seconds 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Skipped Input volumes are d-peptide like pdb=" CB B40 A1004 " Number of C-beta restraints generated: 1396 Finding SS restraints... Secondary structure from input PDB file: 31 helices and 7 sheets defined 57.4% alpha, 12.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.65 Creating SS restraints... Processing helix chain 'A' and resid 121 through 134 removed outlier: 4.113A pdb=" N PHE A 125 " --> pdb=" O LYS A 121 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU A 126 " --> pdb=" O LYS A 122 " (cutoff:3.500A) Processing helix chain 'A' and resid 137 through 149 Proline residue: A 143 - end of helix Processing helix chain 'A' and resid 154 through 181 removed outlier: 5.015A pdb=" N ILE A 167 " --> pdb=" O ILE A 163 " (cutoff:3.500A) Proline residue: A 168 - end of helix Processing helix chain 'A' and resid 186 through 192 Processing helix chain 'A' and resid 193 through 195 No H-bonds generated for 'chain 'A' and resid 193 through 195' Processing helix chain 'A' and resid 196 through 227 removed outlier: 4.132A pdb=" N PHE A 200 " --> pdb=" O LYS A 196 " (cutoff:3.500A) Processing helix chain 'A' and resid 263 through 272 Processing helix chain 'A' and resid 275 through 279 Processing helix chain 'A' and resid 289 through 307 Processing helix chain 'A' and resid 310 through 322 removed outlier: 3.808A pdb=" N SER A 314 " --> pdb=" O GLY A 310 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N VAL A 320 " --> pdb=" O LYS A 316 " (cutoff:3.500A) Processing helix chain 'A' and resid 323 through 337 Processing helix chain 'A' and resid 341 through 350 removed outlier: 3.775A pdb=" N GLY A 345 " --> pdb=" O GLY A 341 " (cutoff:3.500A) Processing helix chain 'A' and resid 355 through 358 Processing helix chain 'A' and resid 359 through 375 removed outlier: 4.215A pdb=" N TRP A 363 " --> pdb=" O GLU A 359 " (cutoff:3.500A) Processing helix chain 'A' and resid 379 through 387 removed outlier: 3.864A pdb=" N ALA A 383 " --> pdb=" O GLY A 379 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N TYR A 387 " --> pdb=" O ALA A 383 " (cutoff:3.500A) Processing helix chain 'A' and resid 393 through 428 removed outlier: 3.801A pdb=" N ASP A 397 " --> pdb=" O ASN A 393 " (cutoff:3.500A) Processing helix chain 'A' and resid 440 through 454 removed outlier: 4.524A pdb=" N ALA A 448 " --> pdb=" O PHE A 444 " (cutoff:3.500A) Processing helix chain 'A' and resid 457 through 491 Processing helix chain 'A' and resid 492 through 495 removed outlier: 3.699A pdb=" N TRP A 495 " --> pdb=" O PRO A 492 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 492 through 495' Processing helix chain 'A' and resid 497 through 518 removed outlier: 4.014A pdb=" N TRP A 501 " --> pdb=" O LYS A 497 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ILE A 516 " --> pdb=" O LEU A 512 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N THR A 517 " --> pdb=" O GLY A 513 " (cutoff:3.500A) Processing helix chain 'A' and resid 521 through 532 removed outlier: 4.453A pdb=" N VAL A 525 " --> pdb=" O GLY A 521 " (cutoff:3.500A) Processing helix chain 'A' and resid 537 through 552 Processing helix chain 'A' and resid 554 through 567 Processing helix chain 'A' and resid 571 through 595 removed outlier: 4.275A pdb=" N VAL A 579 " --> pdb=" O ARG A 575 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N SER A 582 " --> pdb=" O TRP A 578 " (cutoff:3.500A) Proline residue: A 583 - end of helix Processing helix chain 'A' and resid 608 through 624 removed outlier: 3.638A pdb=" N ILE A 612 " --> pdb=" O PRO A 608 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N SER A 622 " --> pdb=" O ILE A 618 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE A 623 " --> pdb=" O GLY A 619 " (cutoff:3.500A) Processing helix chain 'A' and resid 624 through 637 removed outlier: 4.279A pdb=" N THR A 637 " --> pdb=" O ARG A 633 " (cutoff:3.500A) Processing helix chain 'A' and resid 640 through 650 Processing helix chain 'B' and resid 47 through 51 removed outlier: 4.028A pdb=" N SER B 51 " --> pdb=" O PHE B 48 " (cutoff:3.500A) Processing helix chain 'B' and resid 81 through 85 Processing helix chain 'B' and resid 106 through 110 Processing helix chain 'C' and resid 103 through 107 removed outlier: 3.544A pdb=" N ASP C 106 " --> pdb=" O GLU C 103 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 601 through 602 removed outlier: 3.508A pdb=" N TYR A 605 " --> pdb=" O LEU A 602 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 22 through 25 Processing sheet with id=AA3, first strand: chain 'B' and resid 37 through 39 removed outlier: 3.640A pdb=" N ILE B 39 " --> pdb=" O MET B 100 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 77 through 79 removed outlier: 6.550A pdb=" N TRP B 55 " --> pdb=" O ILE B 67 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ARG B 69 " --> pdb=" O MET B 53 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N MET B 53 " --> pdb=" O ARG B 69 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N TYR B 129 " --> pdb=" O ARG B 117 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 77 through 79 removed outlier: 6.550A pdb=" N TRP B 55 " --> pdb=" O ILE B 67 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ARG B 69 " --> pdb=" O MET B 53 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N MET B 53 " --> pdb=" O ARG B 69 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 24 through 27 Processing sheet with id=AA7, first strand: chain 'C' and resid 30 through 32 removed outlier: 7.002A pdb=" N LEU C 31 " --> pdb=" O GLU C 129 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE C 111 " --> pdb=" O PHE C 60 " (cutoff:3.500A) removed outlier: 7.195A pdb=" N LEU C 57 " --> pdb=" O TYR C 73 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N TYR C 73 " --> pdb=" O LEU C 57 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N TRP C 59 " --> pdb=" O LEU C 71 " (cutoff:3.500A) 355 hydrogen bonds defined for protein. 1005 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 2.00 Time building geometry restraints manager: 2.75 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 924 1.31 - 1.44: 1933 1.44 - 1.56: 3443 1.56 - 1.69: 21 1.69 - 1.81: 53 Bond restraints: 6374 Sorted by residual: bond pdb=" CAI Y01 A1005 " pdb=" CAZ Y01 A1005 " ideal model delta sigma weight residual 1.332 1.556 -0.224 2.00e-02 2.50e+03 1.26e+02 bond pdb=" CAI Y01 A1006 " pdb=" CAZ Y01 A1006 " ideal model delta sigma weight residual 1.332 1.547 -0.215 2.00e-02 2.50e+03 1.16e+02 bond pdb=" CAU Y01 A1006 " pdb=" CBI Y01 A1006 " ideal model delta sigma weight residual 1.530 1.721 -0.191 2.00e-02 2.50e+03 9.14e+01 bond pdb=" CAU Y01 A1005 " pdb=" CBI Y01 A1005 " ideal model delta sigma weight residual 1.530 1.719 -0.189 2.00e-02 2.50e+03 8.97e+01 bond pdb=" CAP Y01 A1005 " pdb=" CBE Y01 A1005 " ideal model delta sigma weight residual 1.553 1.386 0.167 2.00e-02 2.50e+03 7.01e+01 ... (remaining 6369 not shown) Histogram of bond angle deviations from ideal: 91.96 - 100.41: 6 100.41 - 108.86: 368 108.86 - 117.30: 4173 117.30 - 125.75: 3994 125.75 - 134.20: 146 Bond angle restraints: 8687 Sorted by residual: angle pdb=" CA PRO A 570 " pdb=" N PRO A 570 " pdb=" CD PRO A 570 " ideal model delta sigma weight residual 112.00 93.84 18.16 1.40e+00 5.10e-01 1.68e+02 angle pdb=" N PRO A 570 " pdb=" CD PRO A 570 " pdb=" CG PRO A 570 " ideal model delta sigma weight residual 103.20 91.96 11.24 1.50e+00 4.44e-01 5.62e+01 angle pdb=" CA PRO A 570 " pdb=" CB PRO A 570 " pdb=" CG PRO A 570 " ideal model delta sigma weight residual 104.50 95.67 8.83 1.90e+00 2.77e-01 2.16e+01 angle pdb=" CAK Y01 A1006 " pdb=" CAI Y01 A1006 " pdb=" CAZ Y01 A1006 " ideal model delta sigma weight residual 124.96 111.15 13.81 3.00e+00 1.11e-01 2.12e+01 angle pdb=" CAI Y01 A1006 " pdb=" CAZ Y01 A1006 " pdb=" CBH Y01 A1006 " ideal model delta sigma weight residual 123.00 110.66 12.34 3.00e+00 1.11e-01 1.69e+01 ... (remaining 8682 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.50: 3319 21.50 - 42.99: 386 42.99 - 64.49: 74 64.49 - 85.98: 5 85.98 - 107.48: 8 Dihedral angle restraints: 3792 sinusoidal: 1593 harmonic: 2199 Sorted by residual: dihedral pdb=" CAU Y01 A1006 " pdb=" CAS Y01 A1006 " pdb=" CBF Y01 A1006 " pdb=" CBD Y01 A1006 " ideal model delta sinusoidal sigma weight residual 50.87 -56.61 107.48 1 3.00e+01 1.11e-03 1.39e+01 dihedral pdb=" CAU Y01 A1006 " pdb=" CBE Y01 A1006 " pdb=" CBI Y01 A1006 " pdb=" CBB Y01 A1006 " ideal model delta sinusoidal sigma weight residual -81.21 20.96 -102.17 1 3.00e+01 1.11e-03 1.29e+01 dihedral pdb=" CAS Y01 A1006 " pdb=" CBF Y01 A1006 " pdb=" CBH Y01 A1006 " pdb=" CAT Y01 A1006 " ideal model delta sinusoidal sigma weight residual 68.57 -29.00 97.57 1 3.00e+01 1.11e-03 1.21e+01 ... (remaining 3789 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 1.017: 967 1.017 - 2.034: 0 2.034 - 3.051: 0 3.051 - 4.068: 0 4.068 - 5.086: 2 Chirality restraints: 969 Sorted by residual: chirality pdb=" CBE Y01 A1006 " pdb=" CAP Y01 A1006 " pdb=" CBB Y01 A1006 " pdb=" CBI Y01 A1006 " both_signs ideal model delta sigma weight residual False 2.57 -2.52 5.09 2.00e-01 2.50e+01 6.47e+02 chirality pdb=" CBF Y01 A1006 " pdb=" CAS Y01 A1006 " pdb=" CBD Y01 A1006 " pdb=" CBH Y01 A1006 " both_signs ideal model delta sigma weight residual False -2.45 2.30 -4.74 2.00e-01 2.50e+01 5.62e+02 chirality pdb=" CBG Y01 A1005 " pdb=" CAQ Y01 A1005 " pdb=" CBD Y01 A1005 " pdb=" CBI Y01 A1005 " both_signs ideal model delta sigma weight residual False -2.33 -2.79 0.46 2.00e-01 2.50e+01 5.21e+00 ... (remaining 966 not shown) Planarity restraints: 1053 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER A 569 " -0.112 5.00e-02 4.00e+02 1.53e-01 3.75e+01 pdb=" N PRO A 570 " 0.264 5.00e-02 4.00e+02 pdb=" CA PRO A 570 " -0.072 5.00e-02 4.00e+02 pdb=" CD PRO A 570 " -0.080 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C MET A 454 " -0.025 5.00e-02 4.00e+02 3.76e-02 2.26e+00 pdb=" N PRO A 455 " 0.065 5.00e-02 4.00e+02 pdb=" CA PRO A 455 " -0.020 5.00e-02 4.00e+02 pdb=" CD PRO A 455 " -0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB PHE A 477 " -0.009 2.00e-02 2.50e+03 9.43e-03 1.56e+00 pdb=" CG PHE A 477 " 0.020 2.00e-02 2.50e+03 pdb=" CD1 PHE A 477 " -0.009 2.00e-02 2.50e+03 pdb=" CD2 PHE A 477 " 0.000 2.00e-02 2.50e+03 pdb=" CE1 PHE A 477 " 0.003 2.00e-02 2.50e+03 pdb=" CE2 PHE A 477 " -0.006 2.00e-02 2.50e+03 pdb=" CZ PHE A 477 " -0.000 2.00e-02 2.50e+03 ... (remaining 1050 not shown) Histogram of nonbonded interaction distances: 2.10 - 2.66: 89 2.66 - 3.22: 5688 3.22 - 3.78: 10067 3.78 - 4.34: 13654 4.34 - 4.90: 22514 Nonbonded interactions: 52012 Sorted by model distance: nonbonded pdb=" OG SER A 596 " pdb=" O6' LMT A1007 " model vdw 2.096 2.440 nonbonded pdb=" O GLY A 639 " pdb=" NH2 ARG A 644 " model vdw 2.242 2.520 nonbonded pdb=" N ASP B 128 " pdb=" OD1 ASP B 128 " model vdw 2.270 2.520 nonbonded pdb=" O TYR A 223 " pdb=" OG SER A 227 " model vdw 2.325 2.440 nonbonded pdb=" OG SER A 263 " pdb=" OE2 GLU A 449 " model vdw 2.327 2.440 ... (remaining 52007 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: 0.010 Normalize map: mean=0, sd=1: 1.920 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 10.080 Check model and map are aligned: 0.100 Set scattering table: 0.050 Process input model: 22.010 Find NCS groups from input model: 0.180 Set up NCS constraints: 0.030 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: 0.000 Load rotamer database and sin/cos tables:12.060 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 46.450 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6418 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 : 0.009 0.224 6374 Z= 0.588 Angle : 0.789 18.160 8687 Z= 0.371 Chirality : 0.228 5.086 969 Planarity : 0.005 0.153 1052 Dihedral : 18.019 107.481 2387 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 10.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.02 % Favored : 96.98 % Rotamer: Outliers : 4.35 % Allowed : 30.12 % Favored : 65.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: 0.28 (0.32), residues: 761 helix: 1.23 (0.27), residues: 375 sheet: -0.49 (0.54), residues: 111 loop : -0.92 (0.40), residues: 275 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 572 HIS 0.001 0.000 HIS A 180 PHE 0.020 0.001 PHE A 477 TYR 0.016 0.001 TYR A 213 ARG 0.001 0.000 ARG A 335 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 64 time to evaluate : 0.638 Fit side-chains outliers start: 28 outliers final: 26 residues processed: 92 average time/residue: 0.6642 time to fit residues: 66.7014 Evaluate side-chains 87 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 61 time to evaluate : 0.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 185 ILE Chi-restraints excluded: chain A residue 186 SER Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 259 LEU Chi-restraints excluded: chain A residue 279 SER Chi-restraints excluded: chain A residue 289 SER Chi-restraints excluded: chain A residue 305 PHE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 318 VAL Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 441 SER Chi-restraints excluded: chain A residue 458 THR Chi-restraints excluded: chain A residue 585 PHE Chi-restraints excluded: chain A residue 594 LEU Chi-restraints excluded: chain A residue 631 THR Chi-restraints excluded: chain B residue 29 GLU Chi-restraints excluded: chain B residue 49 SER Chi-restraints excluded: chain B residue 67 ILE Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 128 ASP Chi-restraints excluded: chain C residue 46 SER Chi-restraints excluded: chain C residue 80 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 63 optimal weight: 1.9990 chunk 56 optimal weight: 0.6980 chunk 31 optimal weight: 5.9990 chunk 19 optimal weight: 2.9990 chunk 38 optimal weight: 1.9990 chunk 30 optimal weight: 0.6980 chunk 58 optimal weight: 0.6980 chunk 22 optimal weight: 0.6980 chunk 35 optimal weight: 0.9990 chunk 43 optimal weight: 2.9990 chunk 68 optimal weight: 0.0270 overall best weight: 0.5638 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6557 moved from start: 0.0911 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 6374 Z= 0.208 Angle : 0.522 7.265 8687 Z= 0.266 Chirality : 0.040 0.258 969 Planarity : 0.004 0.072 1052 Dihedral : 10.408 59.995 1112 Min Nonbonded Distance : 2.231 Molprobity Statistics. All-atom Clashscore : 8.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.86 % Favored : 95.14 % Rotamer: Outliers : 6.52 % Allowed : 27.33 % Favored : 66.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: 0.10 (0.31), residues: 761 helix: 1.03 (0.26), residues: 378 sheet: -0.45 (0.53), residues: 104 loop : -0.99 (0.39), residues: 279 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 66 HIS 0.001 0.000 HIS A 180 PHE 0.018 0.001 PHE A 585 TYR 0.010 0.001 TYR A 629 ARG 0.002 0.000 ARG A 271 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 108 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 66 time to evaluate : 0.665 Fit side-chains revert: symmetry clash REVERT: A 217 MET cc_start: 0.5904 (mmm) cc_final: 0.5350 (mmm) REVERT: A 407 MET cc_start: 0.5715 (OUTLIER) cc_final: 0.5396 (mmm) REVERT: A 414 PHE cc_start: 0.5520 (OUTLIER) cc_final: 0.5260 (m-10) REVERT: A 518 LEU cc_start: 0.6174 (tp) cc_final: 0.5842 (mt) REVERT: A 643 GLU cc_start: 0.6339 (OUTLIER) cc_final: 0.5273 (pm20) REVERT: B 97 THR cc_start: 0.7312 (OUTLIER) cc_final: 0.7016 (t) outliers start: 42 outliers final: 26 residues processed: 100 average time/residue: 0.6905 time to fit residues: 74.9414 Evaluate side-chains 93 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 63 time to evaluate : 0.633 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 172 MET Chi-restraints excluded: chain A residue 185 ILE Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 237 CYS Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 245 ASN Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 259 LEU Chi-restraints excluded: chain A residue 279 SER Chi-restraints excluded: chain A residue 305 PHE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 402 SER Chi-restraints excluded: chain A residue 407 MET Chi-restraints excluded: chain A residue 414 PHE Chi-restraints excluded: chain A residue 418 THR Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 458 THR Chi-restraints excluded: chain A residue 585 PHE Chi-restraints excluded: chain A residue 587 VAL Chi-restraints excluded: chain A residue 640 THR Chi-restraints excluded: chain A residue 643 GLU Chi-restraints excluded: chain B residue 29 GLU Chi-restraints excluded: chain B residue 88 THR Chi-restraints excluded: chain B residue 97 THR Chi-restraints excluded: chain B residue 128 ASP Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 102 MET Chi-restraints excluded: chain C residue 121 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 37 optimal weight: 0.9980 chunk 21 optimal weight: 0.1980 chunk 56 optimal weight: 0.8980 chunk 46 optimal weight: 0.6980 chunk 18 optimal weight: 0.9990 chunk 68 optimal weight: 0.2980 chunk 73 optimal weight: 0.6980 chunk 60 optimal weight: 0.9990 chunk 67 optimal weight: 0.8980 chunk 23 optimal weight: 4.9990 chunk 54 optimal weight: 5.9990 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6613 moved from start: 0.1423 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 6374 Z= 0.190 Angle : 0.508 5.999 8687 Z= 0.261 Chirality : 0.040 0.268 969 Planarity : 0.004 0.050 1052 Dihedral : 9.184 59.926 1098 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 9.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.12 % Favored : 94.88 % Rotamer: Outliers : 6.68 % Allowed : 27.80 % Favored : 65.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -0.07 (0.31), residues: 761 helix: 0.85 (0.26), residues: 379 sheet: -0.41 (0.53), residues: 104 loop : -1.07 (0.39), residues: 278 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 66 HIS 0.001 0.000 HIS A 272 PHE 0.017 0.001 PHE A 585 TYR 0.010 0.001 TYR A 629 ARG 0.003 0.000 ARG A 181 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 111 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 68 time to evaluate : 0.643 Fit side-chains revert: symmetry clash REVERT: A 217 MET cc_start: 0.5957 (mmm) cc_final: 0.5751 (mmm) REVERT: A 407 MET cc_start: 0.5707 (OUTLIER) cc_final: 0.5395 (mmm) REVERT: A 518 LEU cc_start: 0.6358 (tp) cc_final: 0.6102 (mt) REVERT: A 643 GLU cc_start: 0.6295 (OUTLIER) cc_final: 0.5227 (pm20) REVERT: B 97 THR cc_start: 0.7404 (OUTLIER) cc_final: 0.7115 (t) REVERT: C 129 GLU cc_start: 0.7321 (mt-10) cc_final: 0.7004 (mt-10) outliers start: 43 outliers final: 31 residues processed: 103 average time/residue: 0.6280 time to fit residues: 70.9745 Evaluate side-chains 100 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 66 time to evaluate : 0.610 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 172 MET Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 229 THR Chi-restraints excluded: chain A residue 237 CYS Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 245 ASN Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 259 LEU Chi-restraints excluded: chain A residue 305 PHE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 318 VAL Chi-restraints excluded: chain A residue 338 THR Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 394 CYS Chi-restraints excluded: chain A residue 407 MET Chi-restraints excluded: chain A residue 418 THR Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 458 THR Chi-restraints excluded: chain A residue 540 THR Chi-restraints excluded: chain A residue 585 PHE Chi-restraints excluded: chain A residue 587 VAL Chi-restraints excluded: chain A residue 589 ILE Chi-restraints excluded: chain A residue 640 THR Chi-restraints excluded: chain A residue 643 GLU Chi-restraints excluded: chain B residue 44 SER Chi-restraints excluded: chain B residue 88 THR Chi-restraints excluded: chain B residue 94 SER Chi-restraints excluded: chain B residue 97 THR Chi-restraints excluded: chain B residue 128 ASP Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 102 MET Chi-restraints excluded: chain C residue 121 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 67 optimal weight: 0.8980 chunk 51 optimal weight: 4.9990 chunk 35 optimal weight: 0.5980 chunk 7 optimal weight: 0.9980 chunk 32 optimal weight: 0.6980 chunk 45 optimal weight: 2.9990 chunk 68 optimal weight: 2.9990 chunk 72 optimal weight: 1.9990 chunk 64 optimal weight: 1.9990 chunk 19 optimal weight: 1.9990 chunk 60 optimal weight: 2.9990 overall best weight: 1.0382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6713 moved from start: 0.1906 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 6374 Z= 0.284 Angle : 0.601 6.706 8687 Z= 0.307 Chirality : 0.044 0.345 969 Planarity : 0.004 0.046 1052 Dihedral : 9.102 58.589 1092 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 11.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.31 % Favored : 93.69 % Rotamer: Outliers : 7.45 % Allowed : 26.09 % Favored : 66.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -0.68 (0.30), residues: 761 helix: 0.32 (0.25), residues: 387 sheet: -0.55 (0.53), residues: 104 loop : -1.42 (0.39), residues: 270 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP B 66 HIS 0.002 0.001 HIS A 272 PHE 0.023 0.002 PHE A 585 TYR 0.014 0.002 TYR A 629 ARG 0.003 0.001 ARG A 633 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 67 time to evaluate : 0.649 Fit side-chains revert: symmetry clash REVERT: A 643 GLU cc_start: 0.6351 (OUTLIER) cc_final: 0.5297 (pm20) REVERT: C 129 GLU cc_start: 0.7292 (mt-10) cc_final: 0.6960 (mt-10) outliers start: 48 outliers final: 34 residues processed: 105 average time/residue: 0.5721 time to fit residues: 66.5889 Evaluate side-chains 102 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 67 time to evaluate : 0.635 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 185 ILE Chi-restraints excluded: chain A residue 186 SER Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 229 THR Chi-restraints excluded: chain A residue 237 CYS Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 245 ASN Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 305 PHE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 394 CYS Chi-restraints excluded: chain A residue 402 SER Chi-restraints excluded: chain A residue 418 THR Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 458 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 540 THR Chi-restraints excluded: chain A residue 585 PHE Chi-restraints excluded: chain A residue 587 VAL Chi-restraints excluded: chain A residue 640 THR Chi-restraints excluded: chain A residue 643 GLU Chi-restraints excluded: chain B residue 42 LYS Chi-restraints excluded: chain B residue 44 SER Chi-restraints excluded: chain B residue 67 ILE Chi-restraints excluded: chain B residue 88 THR Chi-restraints excluded: chain B residue 94 SER Chi-restraints excluded: chain B residue 128 ASP Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 102 MET Chi-restraints excluded: chain C residue 121 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 41 optimal weight: 0.8980 chunk 1 optimal weight: 1.9990 chunk 53 optimal weight: 0.6980 chunk 29 optimal weight: 1.9990 chunk 61 optimal weight: 3.9990 chunk 50 optimal weight: 0.8980 chunk 0 optimal weight: 2.9990 chunk 37 optimal weight: 0.2980 chunk 65 optimal weight: 1.9990 chunk 18 optimal weight: 0.5980 chunk 24 optimal weight: 0.9980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 113 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6676 moved from start: 0.1921 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 6374 Z= 0.216 Angle : 0.541 6.106 8687 Z= 0.279 Chirality : 0.041 0.281 969 Planarity : 0.004 0.043 1052 Dihedral : 8.701 58.390 1090 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 11.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.12 % Favored : 94.88 % Rotamer: Outliers : 7.76 % Allowed : 26.40 % Favored : 65.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -0.51 (0.31), residues: 761 helix: 0.48 (0.26), residues: 385 sheet: -0.51 (0.53), residues: 106 loop : -1.34 (0.40), residues: 270 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP B 66 HIS 0.002 0.001 HIS A 260 PHE 0.018 0.001 PHE A 585 TYR 0.012 0.001 TYR A 395 ARG 0.002 0.000 ARG A 181 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 66 time to evaluate : 0.629 Fit side-chains revert: symmetry clash REVERT: A 217 MET cc_start: 0.5749 (mtp) cc_final: 0.5335 (mtm) REVERT: A 643 GLU cc_start: 0.6324 (OUTLIER) cc_final: 0.5323 (pm20) REVERT: C 129 GLU cc_start: 0.7340 (mt-10) cc_final: 0.7026 (mt-10) outliers start: 50 outliers final: 36 residues processed: 108 average time/residue: 0.5814 time to fit residues: 69.5222 Evaluate side-chains 105 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 68 time to evaluate : 0.652 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 172 MET Chi-restraints excluded: chain A residue 186 SER Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 229 THR Chi-restraints excluded: chain A residue 237 CYS Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 245 ASN Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 279 SER Chi-restraints excluded: chain A residue 305 PHE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 394 CYS Chi-restraints excluded: chain A residue 418 THR Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 441 SER Chi-restraints excluded: chain A residue 458 THR Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 585 PHE Chi-restraints excluded: chain A residue 587 VAL Chi-restraints excluded: chain A residue 640 THR Chi-restraints excluded: chain A residue 643 GLU Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 42 LYS Chi-restraints excluded: chain B residue 44 SER Chi-restraints excluded: chain B residue 67 ILE Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 94 SER Chi-restraints excluded: chain B residue 128 ASP Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 80 SER Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 102 MET Chi-restraints excluded: chain C residue 121 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 65 optimal weight: 0.7980 chunk 14 optimal weight: 0.8980 chunk 42 optimal weight: 0.9980 chunk 17 optimal weight: 0.6980 chunk 72 optimal weight: 0.8980 chunk 60 optimal weight: 5.9990 chunk 33 optimal weight: 0.8980 chunk 6 optimal weight: 0.6980 chunk 24 optimal weight: 0.9990 chunk 38 optimal weight: 0.5980 chunk 69 optimal weight: 2.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 557 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6687 moved from start: 0.2022 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 6374 Z= 0.226 Angle : 0.561 7.164 8687 Z= 0.287 Chirality : 0.042 0.303 969 Planarity : 0.004 0.042 1052 Dihedral : 8.471 58.849 1090 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 11.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.18 % Favored : 93.82 % Rotamer: Outliers : 7.76 % Allowed : 26.09 % Favored : 66.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -0.51 (0.31), residues: 761 helix: 0.45 (0.26), residues: 385 sheet: -0.46 (0.54), residues: 104 loop : -1.33 (0.40), residues: 272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 66 HIS 0.001 0.000 HIS A 277 PHE 0.018 0.001 PHE A 585 TYR 0.014 0.001 TYR A 387 ARG 0.002 0.000 ARG A 116 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 68 time to evaluate : 0.652 Fit side-chains revert: symmetry clash REVERT: A 217 MET cc_start: 0.5816 (mtp) cc_final: 0.5495 (mtm) REVERT: A 643 GLU cc_start: 0.6346 (OUTLIER) cc_final: 0.5400 (pm20) REVERT: B 97 THR cc_start: 0.7450 (OUTLIER) cc_final: 0.7190 (t) REVERT: C 129 GLU cc_start: 0.7329 (mt-10) cc_final: 0.7027 (mt-10) outliers start: 50 outliers final: 41 residues processed: 110 average time/residue: 0.5346 time to fit residues: 65.5356 Evaluate side-chains 110 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 67 time to evaluate : 0.675 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 186 SER Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 229 THR Chi-restraints excluded: chain A residue 237 CYS Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 245 ASN Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 279 SER Chi-restraints excluded: chain A residue 305 PHE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 394 CYS Chi-restraints excluded: chain A residue 418 THR Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 434 VAL Chi-restraints excluded: chain A residue 441 SER Chi-restraints excluded: chain A residue 458 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 540 THR Chi-restraints excluded: chain A residue 585 PHE Chi-restraints excluded: chain A residue 587 VAL Chi-restraints excluded: chain A residue 594 LEU Chi-restraints excluded: chain A residue 632 TYR Chi-restraints excluded: chain A residue 640 THR Chi-restraints excluded: chain A residue 643 GLU Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 42 LYS Chi-restraints excluded: chain B residue 44 SER Chi-restraints excluded: chain B residue 53 MET Chi-restraints excluded: chain B residue 67 ILE Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 94 SER Chi-restraints excluded: chain B residue 97 THR Chi-restraints excluded: chain B residue 128 ASP Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 80 SER Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 102 MET Chi-restraints excluded: chain C residue 121 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 8 optimal weight: 0.8980 chunk 41 optimal weight: 0.7980 chunk 52 optimal weight: 0.9980 chunk 61 optimal weight: 1.9990 chunk 40 optimal weight: 0.7980 chunk 72 optimal weight: 0.8980 chunk 45 optimal weight: 0.5980 chunk 44 optimal weight: 0.8980 chunk 33 optimal weight: 1.9990 chunk 28 optimal weight: 0.6980 chunk 43 optimal weight: 1.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6695 moved from start: 0.2052 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 6374 Z= 0.229 Angle : 0.563 6.584 8687 Z= 0.288 Chirality : 0.042 0.299 969 Planarity : 0.004 0.042 1052 Dihedral : 8.323 59.219 1090 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 11.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.78 % Favored : 94.22 % Rotamer: Outliers : 7.92 % Allowed : 26.24 % Favored : 65.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -0.51 (0.31), residues: 761 helix: 0.44 (0.26), residues: 385 sheet: -0.39 (0.54), residues: 104 loop : -1.33 (0.40), residues: 272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 66 HIS 0.001 0.000 HIS A 277 PHE 0.018 0.002 PHE A 585 TYR 0.018 0.001 TYR A 387 ARG 0.002 0.000 ARG B 117 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 120 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 69 time to evaluate : 0.633 Fit side-chains revert: symmetry clash REVERT: A 217 MET cc_start: 0.5887 (mtp) cc_final: 0.5580 (mtm) REVERT: A 643 GLU cc_start: 0.6268 (OUTLIER) cc_final: 0.5320 (pm20) REVERT: C 129 GLU cc_start: 0.7326 (mt-10) cc_final: 0.7022 (mt-10) outliers start: 51 outliers final: 42 residues processed: 111 average time/residue: 0.5923 time to fit residues: 72.4502 Evaluate side-chains 111 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 68 time to evaluate : 0.645 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 172 MET Chi-restraints excluded: chain A residue 186 SER Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 229 THR Chi-restraints excluded: chain A residue 237 CYS Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 245 ASN Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 279 SER Chi-restraints excluded: chain A residue 305 PHE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 318 VAL Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 394 CYS Chi-restraints excluded: chain A residue 418 THR Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 441 SER Chi-restraints excluded: chain A residue 458 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 540 THR Chi-restraints excluded: chain A residue 585 PHE Chi-restraints excluded: chain A residue 587 VAL Chi-restraints excluded: chain A residue 594 LEU Chi-restraints excluded: chain A residue 631 THR Chi-restraints excluded: chain A residue 640 THR Chi-restraints excluded: chain A residue 643 GLU Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 42 LYS Chi-restraints excluded: chain B residue 44 SER Chi-restraints excluded: chain B residue 53 MET Chi-restraints excluded: chain B residue 54 ASN Chi-restraints excluded: chain B residue 67 ILE Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 128 ASP Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 80 SER Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 102 MET Chi-restraints excluded: chain C residue 121 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 21 optimal weight: 0.9980 chunk 14 optimal weight: 0.3980 chunk 45 optimal weight: 0.8980 chunk 49 optimal weight: 0.8980 chunk 35 optimal weight: 0.5980 chunk 6 optimal weight: 0.7980 chunk 56 optimal weight: 1.9990 chunk 65 optimal weight: 0.5980 chunk 69 optimal weight: 2.9990 chunk 63 optimal weight: 1.9990 chunk 67 optimal weight: 0.6980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 149 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6676 moved from start: 0.2075 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 6374 Z= 0.206 Angle : 0.552 7.096 8687 Z= 0.281 Chirality : 0.041 0.281 969 Planarity : 0.003 0.040 1052 Dihedral : 8.102 59.311 1090 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 11.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.65 % Favored : 94.35 % Rotamer: Outliers : 7.30 % Allowed : 26.55 % Favored : 66.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -0.40 (0.31), residues: 761 helix: 0.53 (0.26), residues: 385 sheet: -0.36 (0.54), residues: 104 loop : -1.29 (0.40), residues: 272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 66 HIS 0.001 0.000 HIS A 260 PHE 0.017 0.001 PHE A 585 TYR 0.016 0.001 TYR A 387 ARG 0.002 0.000 ARG B 69 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 68 time to evaluate : 0.658 Fit side-chains revert: symmetry clash REVERT: A 217 MET cc_start: 0.5776 (mtp) cc_final: 0.5475 (mtm) REVERT: A 582 SER cc_start: 0.4197 (OUTLIER) cc_final: 0.3801 (p) REVERT: A 643 GLU cc_start: 0.6258 (OUTLIER) cc_final: 0.5200 (pm20) REVERT: C 129 GLU cc_start: 0.7297 (mt-10) cc_final: 0.6995 (mt-10) outliers start: 47 outliers final: 43 residues processed: 107 average time/residue: 0.5993 time to fit residues: 70.5830 Evaluate side-chains 113 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 68 time to evaluate : 0.629 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 172 MET Chi-restraints excluded: chain A residue 186 SER Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 229 THR Chi-restraints excluded: chain A residue 237 CYS Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 245 ASN Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 305 PHE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 394 CYS Chi-restraints excluded: chain A residue 418 THR Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 441 SER Chi-restraints excluded: chain A residue 458 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 540 THR Chi-restraints excluded: chain A residue 582 SER Chi-restraints excluded: chain A residue 585 PHE Chi-restraints excluded: chain A residue 587 VAL Chi-restraints excluded: chain A residue 594 LEU Chi-restraints excluded: chain A residue 631 THR Chi-restraints excluded: chain A residue 632 TYR Chi-restraints excluded: chain A residue 640 THR Chi-restraints excluded: chain A residue 643 GLU Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 42 LYS Chi-restraints excluded: chain B residue 44 SER Chi-restraints excluded: chain B residue 53 MET Chi-restraints excluded: chain B residue 54 ASN Chi-restraints excluded: chain B residue 67 ILE Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 94 SER Chi-restraints excluded: chain B residue 128 ASP Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 80 SER Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 102 MET Chi-restraints excluded: chain C residue 121 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 69 optimal weight: 2.9990 chunk 40 optimal weight: 1.9990 chunk 29 optimal weight: 0.6980 chunk 52 optimal weight: 1.9990 chunk 20 optimal weight: 0.0770 chunk 60 optimal weight: 1.9990 chunk 63 optimal weight: 0.5980 chunk 67 optimal weight: 0.9980 chunk 44 optimal weight: 0.9980 chunk 71 optimal weight: 2.9990 chunk 43 optimal weight: 0.9980 overall best weight: 0.6738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6685 moved from start: 0.2128 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 6374 Z= 0.215 Angle : 0.555 6.184 8687 Z= 0.283 Chirality : 0.042 0.292 969 Planarity : 0.003 0.040 1052 Dihedral : 8.001 59.797 1090 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 12.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.65 % Favored : 94.35 % Rotamer: Outliers : 7.14 % Allowed : 26.86 % Favored : 65.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -0.52 (0.31), residues: 761 helix: 0.47 (0.26), residues: 387 sheet: -0.40 (0.54), residues: 104 loop : -1.41 (0.39), residues: 270 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 234 HIS 0.001 0.000 HIS A 277 PHE 0.017 0.001 PHE A 585 TYR 0.017 0.001 TYR A 387 ARG 0.002 0.000 ARG A 116 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 69 time to evaluate : 0.636 Fit side-chains revert: symmetry clash REVERT: A 217 MET cc_start: 0.5840 (mtp) cc_final: 0.5545 (mtm) REVERT: A 582 SER cc_start: 0.4221 (OUTLIER) cc_final: 0.3826 (p) REVERT: A 643 GLU cc_start: 0.6260 (OUTLIER) cc_final: 0.5216 (pm20) REVERT: C 129 GLU cc_start: 0.7308 (mt-10) cc_final: 0.6991 (mt-10) outliers start: 46 outliers final: 42 residues processed: 107 average time/residue: 0.6200 time to fit residues: 73.2571 Evaluate side-chains 112 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 68 time to evaluate : 0.634 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 172 MET Chi-restraints excluded: chain A residue 186 SER Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 229 THR Chi-restraints excluded: chain A residue 237 CYS Chi-restraints excluded: chain A residue 243 THR Chi-restraints excluded: chain A residue 245 ASN Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 279 SER Chi-restraints excluded: chain A residue 305 PHE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 394 CYS Chi-restraints excluded: chain A residue 418 THR Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 441 SER Chi-restraints excluded: chain A residue 458 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 514 SER Chi-restraints excluded: chain A residue 540 THR Chi-restraints excluded: chain A residue 582 SER Chi-restraints excluded: chain A residue 585 PHE Chi-restraints excluded: chain A residue 587 VAL Chi-restraints excluded: chain A residue 594 LEU Chi-restraints excluded: chain A residue 631 THR Chi-restraints excluded: chain A residue 632 TYR Chi-restraints excluded: chain A residue 640 THR Chi-restraints excluded: chain A residue 643 GLU Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 42 LYS Chi-restraints excluded: chain B residue 44 SER Chi-restraints excluded: chain B residue 53 MET Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain B residue 94 SER Chi-restraints excluded: chain B residue 128 ASP Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 80 SER Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 102 MET Chi-restraints excluded: chain C residue 121 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 33 optimal weight: 1.9990 chunk 49 optimal weight: 0.7980 chunk 74 optimal weight: 4.9990 chunk 68 optimal weight: 0.0020 chunk 59 optimal weight: 0.4980 chunk 6 optimal weight: 0.0010 chunk 45 optimal weight: 1.9990 chunk 36 optimal weight: 0.5980 chunk 47 optimal weight: 3.9990 chunk 63 optimal weight: 2.9990 chunk 18 optimal weight: 0.5980 overall best weight: 0.3394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6618 moved from start: 0.1975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 6374 Z= 0.159 Angle : 0.518 6.652 8687 Z= 0.264 Chirality : 0.039 0.228 969 Planarity : 0.003 0.037 1052 Dihedral : 7.654 59.429 1090 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 11.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.60 % Favored : 95.40 % Rotamer: Outliers : 5.43 % Allowed : 28.57 % Favored : 65.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -0.26 (0.31), residues: 761 helix: 0.69 (0.26), residues: 386 sheet: -0.36 (0.53), residues: 106 loop : -1.28 (0.40), residues: 269 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 234 HIS 0.001 0.000 HIS A 180 PHE 0.014 0.001 PHE A 603 TYR 0.013 0.001 TYR A 395 ARG 0.002 0.000 ARG A 181 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1522 Ramachandran restraints generated. 761 Oldfield, 0 Emsley, 761 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 69 time to evaluate : 0.585 Fit side-chains revert: symmetry clash REVERT: A 582 SER cc_start: 0.4079 (OUTLIER) cc_final: 0.3715 (p) REVERT: A 643 GLU cc_start: 0.6243 (OUTLIER) cc_final: 0.5131 (pm20) REVERT: B 42 LYS cc_start: 0.6902 (OUTLIER) cc_final: 0.6510 (tttt) REVERT: B 74 ASP cc_start: 0.7894 (m-30) cc_final: 0.7662 (m-30) outliers start: 35 outliers final: 30 residues processed: 98 average time/residue: 0.5953 time to fit residues: 64.4621 Evaluate side-chains 99 residues out of total 644 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 66 time to evaluate : 0.661 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 172 MET Chi-restraints excluded: chain A residue 186 SER Chi-restraints excluded: chain A residue 226 SER Chi-restraints excluded: chain A residue 237 CYS Chi-restraints excluded: chain A residue 245 ASN Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 255 VAL Chi-restraints excluded: chain A residue 279 SER Chi-restraints excluded: chain A residue 305 PHE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 330 SER Chi-restraints excluded: chain A residue 360 THR Chi-restraints excluded: chain A residue 394 CYS Chi-restraints excluded: chain A residue 418 THR Chi-restraints excluded: chain A residue 419 VAL Chi-restraints excluded: chain A residue 431 VAL Chi-restraints excluded: chain A residue 441 SER Chi-restraints excluded: chain A residue 458 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 582 SER Chi-restraints excluded: chain A residue 585 PHE Chi-restraints excluded: chain A residue 594 LEU Chi-restraints excluded: chain A residue 632 TYR Chi-restraints excluded: chain A residue 640 THR Chi-restraints excluded: chain A residue 643 GLU Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 42 LYS Chi-restraints excluded: chain B residue 53 MET Chi-restraints excluded: chain B residue 90 THR Chi-restraints excluded: chain C residue 57 LEU Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 102 MET Chi-restraints excluded: chain C residue 121 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 54 optimal weight: 0.3980 chunk 8 optimal weight: 1.9990 chunk 16 optimal weight: 0.7980 chunk 59 optimal weight: 0.0070 chunk 24 optimal weight: 0.9980 chunk 61 optimal weight: 0.8980 chunk 7 optimal weight: 0.6980 chunk 10 optimal weight: 0.5980 chunk 52 optimal weight: 0.8980 chunk 3 optimal weight: 0.3980 chunk 43 optimal weight: 0.2980 overall best weight: 0.3398 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4392 r_free = 0.4392 target = 0.186833 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4174 r_free = 0.4174 target = 0.164164 restraints weight = 6467.586| |-----------------------------------------------------------------------------| r_work (start): 0.4205 rms_B_bonded: 1.69 r_work: 0.4142 rms_B_bonded: 2.14 restraints_weight: 0.5000 r_work: 0.4037 rms_B_bonded: 3.67 restraints_weight: 0.2500 r_work (final): 0.4037 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6650 moved from start: 0.1942 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 6374 Z= 0.158 Angle : 0.512 5.921 8687 Z= 0.262 Chirality : 0.039 0.242 969 Planarity : 0.003 0.036 1052 Dihedral : 7.391 59.840 1087 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 11.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.73 % Favored : 95.27 % Rotamer: Outliers : 5.59 % Allowed : 28.42 % Favored : 65.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -0.17 (0.31), residues: 761 helix: 0.76 (0.26), residues: 388 sheet: -0.31 (0.53), residues: 106 loop : -1.24 (0.41), residues: 267 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 234 HIS 0.001 0.000 HIS A 180 PHE 0.019 0.001 PHE A 477 TYR 0.015 0.001 TYR A 395 ARG 0.002 0.000 ARG A 181 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2292.60 seconds wall clock time: 41 minutes 39.91 seconds (2499.91 seconds total)