Starting phenix.real_space_refine on Tue Mar 11 20:05:16 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6vrh_21368/03_2025/6vrh_21368.cif Found real_map, /net/cci-nas-00/data/ceres_data/6vrh_21368/03_2025/6vrh_21368.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6vrh_21368/03_2025/6vrh_21368.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6vrh_21368/03_2025/6vrh_21368.map" model { file = "/net/cci-nas-00/data/ceres_data/6vrh_21368/03_2025/6vrh_21368.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6vrh_21368/03_2025/6vrh_21368.cif" } resolution = 3.3 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= -0.001 sd= 0.946 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 92 atoms to isotropic. 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 34 5.16 5 Cl 1 4.86 5 C 4045 2.51 5 N 958 2.21 5 O 1103 1.98 5 F 1 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 32 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 6142 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 4311 Number of conformers: 1 Conformer: "" Number of residues, atoms: 541, 4311 Classifications: {'peptide': 541} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 23, 'TRANS': 517} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'ASN:plan1': 1} Unresolved non-hydrogen planarities: 3 Chain: "C" Number of atoms: 819 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 819 Classifications: {'peptide': 106} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 3, 'TRANS': 100} Chain: "B" Number of atoms: 924 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 924 Classifications: {'peptide': 117} Link IDs: {'PTRANS': 5, 'TRANS': 111} Chain: "A" Number of atoms: 88 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 88 Unusual residues: {' CL': 1, '8PR': 1, 'LMT': 1, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Time building chain proxies: 5.49, per 1000 atoms: 0.89 Number of scatterers: 6142 At special positions: 0 Unit cell: (96.552, 103.032, 81, 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 34 16.00 F 1 9.00 O 1103 8.00 N 958 7.00 C 4045 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS A 200 " - pdb=" SG CYS A 209 " distance=2.03 Simple disulfide: pdb=" SG CYS C 43 " - pdb=" SG CYS C 108 " distance=2.03 Simple disulfide: pdb=" SG CYS B 41 " - pdb=" SG CYS B 115 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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 NAG-ASN " NAG A 701 " - " ASN A 208 " " NAG A 704 " - " ASN A 217 " Time building additional restraints: 2.71 Conformation dependent library (CDL) restraints added in 1.2 seconds 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1406 Finding SS restraints... Secondary structure from input PDB file: 36 helices and 5 sheets defined 57.6% alpha, 10.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.68 Creating SS restraints... Processing helix chain 'A' and resid 84 through 97 removed outlier: 3.752A pdb=" N PHE A 88 " --> pdb=" O LYS A 84 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU A 89 " --> pdb=" O LYS A 85 " (cutoff:3.500A) Processing helix chain 'A' and resid 98 through 102 Processing helix chain 'A' and resid 104 through 112 Processing helix chain 'A' and resid 113 through 116 removed outlier: 3.525A pdb=" N ALA A 116 " --> pdb=" O GLY A 113 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 113 through 116' Processing helix chain 'A' and resid 117 through 128 Processing helix chain 'A' and resid 128 through 144 removed outlier: 3.858A pdb=" N LEU A 132 " --> pdb=" O GLY A 128 " (cutoff:3.500A) Processing helix chain 'A' and resid 149 through 153 removed outlier: 3.639A pdb=" N ARG A 152 " --> pdb=" O SER A 149 " (cutoff:3.500A) Processing helix chain 'A' and resid 155 through 158 Processing helix chain 'A' and resid 159 through 190 removed outlier: 4.250A pdb=" N TYR A 163 " --> pdb=" O LYS A 159 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ASN A 177 " --> pdb=" O ALA A 173 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N THR A 178 " --> pdb=" O SER A 174 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N ILE A 179 " --> pdb=" O TYR A 175 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N MET A 180 " --> pdb=" O TYR A 176 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ALA A 181 " --> pdb=" O ASN A 177 " (cutoff:3.500A) Processing helix chain 'A' and resid 195 through 199 removed outlier: 3.653A pdb=" N THR A 198 " --> pdb=" O LEU A 195 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N SER A 199 " --> pdb=" O PRO A 196 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 195 through 199' Processing helix chain 'A' and resid 226 through 235 Processing helix chain 'A' and resid 238 through 242 removed outlier: 3.701A pdb=" N ARG A 241 " --> pdb=" O GLN A 238 " (cutoff:3.500A) Processing helix chain 'A' and resid 252 through 271 removed outlier: 3.591A pdb=" N ALA A 256 " --> pdb=" O SER A 252 " (cutoff:3.500A) Processing helix chain 'A' and resid 273 through 285 removed outlier: 4.155A pdb=" N LYS A 279 " --> pdb=" O LYS A 275 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N TRP A 282 " --> pdb=" O GLY A 278 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N VAL A 283 " --> pdb=" O LYS A 279 " (cutoff:3.500A) Processing helix chain 'A' and resid 286 through 300 removed outlier: 3.698A pdb=" N ILE A 290 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing helix chain 'A' and resid 304 through 314 removed outlier: 4.354A pdb=" N GLY A 308 " --> pdb=" O GLY A 304 " (cutoff:3.500A) Processing helix chain 'A' and resid 318 through 321 removed outlier: 3.546A pdb=" N LEU A 321 " --> pdb=" O GLN A 318 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 318 through 321' Processing helix chain 'A' and resid 322 through 338 removed outlier: 4.248A pdb=" N TRP A 326 " --> pdb=" O GLU A 322 " (cutoff:3.500A) Processing helix chain 'A' and resid 342 through 350 removed outlier: 3.565A pdb=" N TYR A 350 " --> pdb=" O ALA A 346 " (cutoff:3.500A) Processing helix chain 'A' and resid 356 through 390 removed outlier: 3.688A pdb=" N VAL A 382 " --> pdb=" O VAL A 378 " (cutoff:3.500A) Processing helix chain 'A' and resid 393 through 398 removed outlier: 3.631A pdb=" N VAL A 397 " --> pdb=" O ASP A 393 " (cutoff:3.500A) Processing helix chain 'A' and resid 403 through 408 Processing helix chain 'A' and resid 408 through 417 Processing helix chain 'A' and resid 419 through 454 removed outlier: 3.694A pdb=" N PHE A 423 " --> pdb=" O ALA A 419 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ASP A 437 " --> pdb=" O THR A 433 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N SER A 438 " --> pdb=" O LEU A 434 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N VAL A 446 " --> pdb=" O GLY A 442 " (cutoff:3.500A) Processing helix chain 'A' and resid 465 through 478 removed outlier: 3.657A pdb=" N VAL A 469 " --> pdb=" O PHE A 465 " (cutoff:3.500A) Processing helix chain 'A' and resid 479 through 481 No H-bonds generated for 'chain 'A' and resid 479 through 481' Processing helix chain 'A' and resid 484 through 496 removed outlier: 3.758A pdb=" N VAL A 488 " --> pdb=" O GLY A 484 " (cutoff:3.500A) Processing helix chain 'A' and resid 497 through 514 Processing helix chain 'A' and resid 517 through 530 Processing helix chain 'A' and resid 534 through 543 Processing helix chain 'A' and resid 543 through 559 removed outlier: 3.777A pdb=" N SER A 559 " --> pdb=" O SER A 555 " (cutoff:3.500A) Processing helix chain 'A' and resid 571 through 587 removed outlier: 4.045A pdb=" N SER A 585 " --> pdb=" O ILE A 581 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N PHE A 586 " --> pdb=" O GLY A 582 " (cutoff:3.500A) Processing helix chain 'A' and resid 587 through 596 removed outlier: 3.546A pdb=" N TYR A 592 " --> pdb=" O CYS A 588 " (cutoff:3.500A) Processing helix chain 'A' and resid 603 through 612 removed outlier: 3.740A pdb=" N ILE A 612 " --> pdb=" O ILE A 608 " (cutoff:3.500A) Processing helix chain 'B' and resid 47 through 51 removed outlier: 3.931A pdb=" N TYR B 51 " --> pdb=" O PHE B 48 " (cutoff:3.500A) Processing helix chain 'B' and resid 80 through 84 removed outlier: 3.877A pdb=" N LYS B 84 " --> pdb=" O GLN B 81 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'C' and resid 24 through 26 removed outlier: 6.553A pdb=" N THR C 89 " --> pdb=" O ALA C 45 " (cutoff:3.500A) removed outlier: 11.180A pdb=" N GLN C 47 " --> pdb=" O SER C 87 " (cutoff:3.500A) removed outlier: 10.355A pdb=" N SER C 87 " --> pdb=" O GLN C 47 " (cutoff:3.500A) removed outlier: 12.093A pdb=" N VAL C 49 " --> pdb=" O SER C 85 " (cutoff:3.500A) removed outlier: 11.818A pdb=" N SER C 85 " --> pdb=" O VAL C 49 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 73 through 74 removed outlier: 6.052A pdb=" N LEU C 66 " --> pdb=" O GLN C 57 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N GLN C 57 " --> pdb=" O LEU C 66 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE C 68 " --> pdb=" O TRP C 55 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 23 through 25 Processing sheet with id=AA4, first strand: chain 'B' and resid 66 through 68 removed outlier: 6.732A pdb=" N TRP B 55 " --> pdb=" O ILE B 67 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N TYR B 127 " --> pdb=" O ARG B 117 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 66 through 68 removed outlier: 6.732A pdb=" N TRP B 55 " --> pdb=" O ILE B 67 " (cutoff:3.500A) 313 hydrogen bonds defined for protein. 897 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: 1.71 Time building geometry restraints manager: 2.44 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 1812 1.34 - 1.46: 1621 1.46 - 1.58: 2844 1.58 - 1.69: 0 1.69 - 1.81: 49 Bond restraints: 6326 Sorted by residual: bond pdb=" CAT 8PR A 702 " pdb=" CAX 8PR A 702 " ideal model delta sigma weight residual 1.509 1.570 -0.061 2.00e-02 2.50e+03 9.45e+00 bond pdb=" CAV 8PR A 702 " pdb=" OAQ 8PR A 702 " ideal model delta sigma weight residual 1.354 1.413 -0.059 2.00e-02 2.50e+03 8.82e+00 bond pdb=" CAI 8PR A 702 " pdb=" NAN 8PR A 702 " ideal model delta sigma weight residual 1.452 1.504 -0.052 2.00e-02 2.50e+03 6.79e+00 bond pdb=" CAU 8PR A 702 " pdb=" OAP 8PR A 702 " ideal model delta sigma weight residual 1.362 1.413 -0.051 2.00e-02 2.50e+03 6.48e+00 bond pdb=" CAK 8PR A 702 " pdb=" NAN 8PR A 702 " ideal model delta sigma weight residual 1.451 1.498 -0.047 2.00e-02 2.50e+03 5.56e+00 ... (remaining 6321 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.20: 8515 2.20 - 4.40: 80 4.40 - 6.60: 16 6.60 - 8.80: 6 8.80 - 11.00: 2 Bond angle restraints: 8619 Sorted by residual: angle pdb=" CAE 8PR A 702 " pdb=" CAT 8PR A 702 " pdb=" CAX 8PR A 702 " ideal model delta sigma weight residual 120.67 109.67 11.00 3.00e+00 1.11e-01 1.35e+01 angle pdb=" N ARG B 121 " pdb=" CA ARG B 121 " pdb=" C ARG B 121 " ideal model delta sigma weight residual 109.81 117.41 -7.60 2.21e+00 2.05e-01 1.18e+01 angle pdb=" C2 LMT A 705 " pdb=" C3 LMT A 705 " pdb=" C4 LMT A 705 " ideal model delta sigma weight residual 117.09 107.26 9.83 3.00e+00 1.11e-01 1.07e+01 angle pdb=" CAF 8PR A 702 " pdb=" CAT 8PR A 702 " pdb=" CAX 8PR A 702 " ideal model delta sigma weight residual 121.28 130.08 -8.80 3.00e+00 1.11e-01 8.60e+00 angle pdb=" C10 LMT A 705 " pdb=" C9 LMT A 705 " pdb=" C8 LMT A 705 " ideal model delta sigma weight residual 116.03 107.37 8.66 3.00e+00 1.11e-01 8.33e+00 ... (remaining 8614 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 29.14: 3574 29.14 - 58.27: 111 58.27 - 87.41: 2 87.41 - 116.54: 1 116.54 - 145.68: 1 Dihedral angle restraints: 3689 sinusoidal: 1475 harmonic: 2214 Sorted by residual: dihedral pdb=" CA ARG B 121 " pdb=" C ARG B 121 " pdb=" N PRO B 122 " pdb=" CA PRO B 122 " ideal model delta harmonic sigma weight residual 180.00 129.71 50.29 0 5.00e+00 4.00e-02 1.01e+02 dihedral pdb=" CAX 8PR A 702 " pdb=" CAM 8PR A 702 " pdb=" CAW 8PR A 702 " pdb=" OAO 8PR A 702 " ideal model delta sinusoidal sigma weight residual 182.60 36.92 145.68 1 3.00e+01 1.11e-03 1.95e+01 dihedral pdb=" CB GLU A 78 " pdb=" CG GLU A 78 " pdb=" CD GLU A 78 " pdb=" OE1 GLU A 78 " ideal model delta sinusoidal sigma weight residual 0.00 89.79 -89.79 1 3.00e+01 1.11e-03 1.06e+01 ... (remaining 3686 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.043: 727 0.043 - 0.085: 193 0.085 - 0.128: 41 0.128 - 0.171: 1 0.171 - 0.213: 4 Chirality restraints: 966 Sorted by residual: chirality pdb=" C5' LMT A 705 " pdb=" C4' LMT A 705 " pdb=" C6' LMT A 705 " pdb=" O5' LMT A 705 " both_signs ideal model delta sigma weight residual False -2.51 -2.29 -0.21 2.00e-01 2.50e+01 1.14e+00 chirality pdb=" C4' LMT A 705 " pdb=" C3' LMT A 705 " pdb=" C5' LMT A 705 " pdb=" O1B LMT A 705 " both_signs ideal model delta sigma weight residual False -2.55 -2.76 0.21 2.00e-01 2.50e+01 1.11e+00 chirality pdb=" CAX 8PR A 702 " pdb=" CAJ 8PR A 702 " pdb=" CAT 8PR A 702 " pdb=" CAW 8PR A 702 " both_signs ideal model delta sigma weight residual False -2.51 -2.71 0.21 2.00e-01 2.50e+01 1.08e+00 ... (remaining 963 not shown) Planarity restraints: 1050 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG B 121 " -0.048 5.00e-02 4.00e+02 7.34e-02 8.63e+00 pdb=" N PRO B 122 " 0.127 5.00e-02 4.00e+02 pdb=" CA PRO B 122 " -0.038 5.00e-02 4.00e+02 pdb=" CD PRO B 122 " -0.041 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE A 287 " -0.018 5.00e-02 4.00e+02 2.74e-02 1.21e+00 pdb=" N PRO A 288 " 0.047 5.00e-02 4.00e+02 pdb=" CA PRO A 288 " -0.014 5.00e-02 4.00e+02 pdb=" CD PRO A 288 " -0.016 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE A 130 " 0.018 5.00e-02 4.00e+02 2.73e-02 1.19e+00 pdb=" N PRO A 131 " -0.047 5.00e-02 4.00e+02 pdb=" CA PRO A 131 " 0.014 5.00e-02 4.00e+02 pdb=" CD PRO A 131 " 0.015 5.00e-02 4.00e+02 ... (remaining 1047 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 743 2.75 - 3.29: 6254 3.29 - 3.82: 10369 3.82 - 4.36: 11887 4.36 - 4.90: 20868 Nonbonded interactions: 50121 Sorted by model distance: nonbonded pdb=" O PRO A 571 " pdb=" OG SER A 574 " model vdw 2.212 3.040 nonbonded pdb=" OG SER A 242 " pdb=" O LEU A 248 " model vdw 2.242 3.040 nonbonded pdb=" OH TYR C 56 " pdb=" OE1 GLN C 109 " model vdw 2.265 3.040 nonbonded pdb=" OD1 ASP A 328 " pdb=" O4' LMT A 705 " model vdw 2.287 3.040 nonbonded pdb=" OG1 THR C 83 " pdb=" OG1 THR C 94 " model vdw 2.307 3.040 ... (remaining 50116 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== 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: 4.360 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.040 Construct map_model_manager: 0.010 Extract box with map and model: 0.290 Check model and map are aligned: 0.040 Set scattering table: 0.070 Process input model: 20.910 Find NCS groups from input model: 0.060 Set up NCS constraints: 0.020 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: 0.010 Load rotamer database and sin/cos tables:2.960 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 28.770 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6637 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 6326 Z= 0.251 Angle : 0.604 11.004 8619 Z= 0.292 Chirality : 0.040 0.213 966 Planarity : 0.004 0.073 1048 Dihedral : 13.500 145.676 2274 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 9.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.15 % Favored : 94.85 % Rotamer: Outliers : 0.00 % Allowed : 6.00 % Favored : 94.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.14 % Twisted Proline : 3.12 % 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: -3.01 (0.27), residues: 758 helix: -1.15 (0.24), residues: 360 sheet: -2.83 (0.43), residues: 105 loop : -2.61 (0.33), residues: 293 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 197 HIS 0.006 0.001 HIS C 111 PHE 0.013 0.001 PHE A 380 TYR 0.014 0.001 TYR B 123 ARG 0.002 0.000 ARG A 390 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 111 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 111 time to evaluate : 0.728 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 176 TYR cc_start: 0.7829 (t80) cc_final: 0.7608 (t80) REVERT: A 270 ILE cc_start: 0.7191 (tp) cc_final: 0.6813 (tp) REVERT: A 271 TRP cc_start: 0.5986 (p-90) cc_final: 0.5554 (p-90) REVERT: A 272 LYS cc_start: 0.8402 (tppp) cc_final: 0.7912 (tptt) REVERT: A 311 PHE cc_start: 0.6600 (m-10) cc_final: 0.6390 (m-80) REVERT: A 316 ASN cc_start: 0.7477 (t0) cc_final: 0.6860 (t0) REVERT: A 615 GLU cc_start: 0.5133 (mp0) cc_final: 0.3315 (pt0) REVERT: C 62 GLN cc_start: 0.6892 (mm-40) cc_final: 0.6364 (mt0) REVERT: C 73 TYR cc_start: 0.8083 (m-80) cc_final: 0.7785 (m-80) REVERT: C 81 ARG cc_start: 0.6620 (tpm170) cc_final: 0.4840 (ptt90) REVERT: C 123 LYS cc_start: 0.6894 (mptt) cc_final: 0.6315 (mtpt) REVERT: B 39 ILE cc_start: 0.6117 (mm) cc_final: 0.5844 (tp) REVERT: B 57 LYS cc_start: 0.7771 (tttt) cc_final: 0.7131 (tttt) REVERT: B 130 GLN cc_start: 0.7601 (pt0) cc_final: 0.7401 (pt0) outliers start: 0 outliers final: 0 residues processed: 111 average time/residue: 0.2018 time to fit residues: 29.5236 Evaluate side-chains 91 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 91 time to evaluate : 0.665 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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: 0.9990 chunk 31 optimal weight: 2.9990 chunk 19 optimal weight: 0.9990 chunk 38 optimal weight: 0.9990 chunk 30 optimal weight: 1.9990 chunk 58 optimal weight: 0.6980 chunk 22 optimal weight: 0.3980 chunk 35 optimal weight: 1.9990 chunk 43 optimal weight: 0.6980 chunk 68 optimal weight: 1.9990 overall best weight: 0.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 101 ASN A 111 GLN A 112 ASN A 235 HIS C 26 GLN C 47 GLN C 57 GLN B 54 ASN B 69 ASN B 130 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4246 r_free = 0.4246 target = 0.198407 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4059 r_free = 0.4059 target = 0.178021 restraints weight = 7974.199| |-----------------------------------------------------------------------------| r_work (start): 0.4067 rms_B_bonded: 2.88 r_work: 0.3946 rms_B_bonded: 3.52 restraints_weight: 0.5000 r_work (final): 0.3946 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6928 moved from start: 0.1253 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 6326 Z= 0.202 Angle : 0.548 8.589 8619 Z= 0.283 Chirality : 0.039 0.144 966 Planarity : 0.004 0.078 1048 Dihedral : 7.860 128.374 958 Min Nonbonded Distance : 2.479 Molprobity Statistics. All-atom Clashscore : 7.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.15 % Favored : 94.85 % Rotamer: Outliers : 1.54 % Allowed : 10.92 % Favored : 87.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.14 % Twisted Proline : 3.12 % 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: -1.56 (0.30), residues: 758 helix: 0.18 (0.26), residues: 369 sheet: -2.20 (0.44), residues: 106 loop : -2.12 (0.37), residues: 283 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A 103 HIS 0.009 0.001 HIS C 111 PHE 0.017 0.001 PHE A 548 TYR 0.034 0.002 TYR A 142 ARG 0.003 0.000 ARG A 307 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 83 time to evaluate : 0.651 Fit side-chains revert: symmetry clash REVERT: A 176 TYR cc_start: 0.8238 (t80) cc_final: 0.7953 (t80) REVERT: A 204 TRP cc_start: 0.6905 (p90) cc_final: 0.6292 (p90) REVERT: A 270 ILE cc_start: 0.7122 (tp) cc_final: 0.6771 (tp) REVERT: A 271 TRP cc_start: 0.5893 (p-90) cc_final: 0.5427 (p-90) REVERT: A 272 LYS cc_start: 0.8589 (tppp) cc_final: 0.8115 (tptp) REVERT: A 316 ASN cc_start: 0.7632 (t0) cc_final: 0.6987 (t0) REVERT: A 615 GLU cc_start: 0.5258 (mp0) cc_final: 0.3247 (pt0) REVERT: C 56 TYR cc_start: 0.8683 (m-80) cc_final: 0.8233 (m-80) REVERT: C 62 GLN cc_start: 0.7148 (mm-40) cc_final: 0.6559 (mt0) REVERT: C 81 ARG cc_start: 0.6939 (tpm170) cc_final: 0.5107 (ptt90) REVERT: C 123 LYS cc_start: 0.7175 (mptt) cc_final: 0.6481 (mtpt) outliers start: 10 outliers final: 9 residues processed: 85 average time/residue: 0.1738 time to fit residues: 20.0641 Evaluate side-chains 87 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 78 time to evaluate : 0.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 268 PHE Chi-restraints excluded: chain A residue 345 LEU Chi-restraints excluded: chain A residue 510 VAL Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain C residue 111 HIS Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 69 ASN Chi-restraints excluded: chain B residue 133 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 51 optimal weight: 0.9980 chunk 12 optimal weight: 0.8980 chunk 61 optimal weight: 2.9990 chunk 70 optimal weight: 0.0270 chunk 30 optimal weight: 0.9990 chunk 27 optimal weight: 1.9990 chunk 46 optimal weight: 0.9980 chunk 49 optimal weight: 5.9990 chunk 21 optimal weight: 0.7980 chunk 43 optimal weight: 0.0980 chunk 37 optimal weight: 2.9990 overall best weight: 0.5638 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 ASN C 26 GLN B 69 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4253 r_free = 0.4253 target = 0.199255 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4065 r_free = 0.4065 target = 0.178745 restraints weight = 7987.333| |-----------------------------------------------------------------------------| r_work (start): 0.3925 rms_B_bonded: 2.87 r_work: 0.3825 rms_B_bonded: 3.36 restraints_weight: 0.5000 r_work (final): 0.3825 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6702 moved from start: 0.1538 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 6326 Z= 0.164 Angle : 0.521 7.711 8619 Z= 0.270 Chirality : 0.039 0.144 966 Planarity : 0.004 0.077 1048 Dihedral : 7.066 116.154 958 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 7.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.22 % Favored : 95.78 % Rotamer: Outliers : 2.31 % Allowed : 12.46 % Favored : 85.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.14 % Twisted Proline : 3.12 % 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: -0.93 (0.31), residues: 758 helix: 0.72 (0.27), residues: 371 sheet: -1.76 (0.45), residues: 106 loop : -1.93 (0.38), residues: 281 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 103 HIS 0.008 0.001 HIS C 111 PHE 0.030 0.001 PHE A 311 TYR 0.021 0.001 TYR A 142 ARG 0.002 0.000 ARG A 307 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 95 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 80 time to evaluate : 0.620 Fit side-chains revert: symmetry clash REVERT: A 176 TYR cc_start: 0.8025 (t80) cc_final: 0.7722 (t80) REVERT: A 204 TRP cc_start: 0.6680 (p90) cc_final: 0.6111 (p90) REVERT: A 270 ILE cc_start: 0.6827 (tp) cc_final: 0.6498 (tp) REVERT: A 316 ASN cc_start: 0.7382 (t0) cc_final: 0.6681 (t0) REVERT: A 615 GLU cc_start: 0.5194 (mp0) cc_final: 0.3122 (pt0) REVERT: C 56 TYR cc_start: 0.8683 (m-80) cc_final: 0.8212 (m-80) REVERT: C 62 GLN cc_start: 0.6932 (mm-40) cc_final: 0.6385 (mt0) REVERT: C 81 ARG cc_start: 0.6870 (tpm170) cc_final: 0.5097 (ptt90) REVERT: C 123 LYS cc_start: 0.7083 (mptt) cc_final: 0.6292 (tttm) REVERT: B 54 ASN cc_start: 0.8167 (m110) cc_final: 0.7856 (m-40) outliers start: 15 outliers final: 11 residues processed: 87 average time/residue: 0.1863 time to fit residues: 22.0312 Evaluate side-chains 87 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 76 time to evaluate : 0.664 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 268 PHE Chi-restraints excluded: chain A residue 310 LEU Chi-restraints excluded: chain A residue 345 LEU Chi-restraints excluded: chain A residue 510 VAL Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain C residue 111 HIS Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 126 ASP Chi-restraints excluded: chain B residue 133 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 27 optimal weight: 2.9990 chunk 18 optimal weight: 0.6980 chunk 11 optimal weight: 0.8980 chunk 35 optimal weight: 0.7980 chunk 55 optimal weight: 0.9980 chunk 57 optimal weight: 2.9990 chunk 72 optimal weight: 0.6980 chunk 20 optimal weight: 0.6980 chunk 3 optimal weight: 5.9990 chunk 1 optimal weight: 0.3980 chunk 22 optimal weight: 0.8980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 ASN C 26 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4233 r_free = 0.4233 target = 0.198489 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4041 r_free = 0.4041 target = 0.176936 restraints weight = 8058.618| |-----------------------------------------------------------------------------| r_work (start): 0.4072 rms_B_bonded: 3.14 r_work: 0.3929 rms_B_bonded: 3.91 restraints_weight: 0.5000 r_work (final): 0.3929 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6999 moved from start: 0.1720 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 6326 Z= 0.174 Angle : 0.517 7.814 8619 Z= 0.269 Chirality : 0.039 0.140 966 Planarity : 0.004 0.078 1048 Dihedral : 6.423 101.203 958 Min Nonbonded Distance : 2.540 Molprobity Statistics. All-atom Clashscore : 6.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.88 % Favored : 95.12 % Rotamer: Outliers : 2.31 % Allowed : 15.23 % Favored : 82.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.14 % Twisted Proline : 3.12 % 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: -0.57 (0.31), residues: 758 helix: 0.88 (0.27), residues: 374 sheet: -1.29 (0.47), residues: 106 loop : -1.70 (0.39), residues: 278 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 103 HIS 0.009 0.001 HIS C 111 PHE 0.045 0.002 PHE A 311 TYR 0.025 0.001 TYR A 134 ARG 0.002 0.000 ARG A 241 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 95 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 80 time to evaluate : 0.608 Fit side-chains REVERT: A 176 TYR cc_start: 0.8268 (t80) cc_final: 0.8048 (t80) REVERT: A 204 TRP cc_start: 0.6947 (p90) cc_final: 0.6347 (p90) REVERT: A 270 ILE cc_start: 0.7135 (tp) cc_final: 0.6759 (tp) REVERT: A 271 TRP cc_start: 0.5928 (p-90) cc_final: 0.5527 (p-90) REVERT: A 316 ASN cc_start: 0.7633 (t0) cc_final: 0.6940 (t0) REVERT: A 417 MET cc_start: 0.6221 (mtt) cc_final: 0.6021 (mtm) REVERT: A 507 ILE cc_start: 0.7375 (OUTLIER) cc_final: 0.7116 (tt) REVERT: A 606 GLU cc_start: 0.6324 (tt0) cc_final: 0.6047 (tt0) REVERT: A 615 GLU cc_start: 0.5354 (mp0) cc_final: 0.4970 (mm-30) REVERT: C 31 MET cc_start: 0.1886 (mtm) cc_final: 0.1611 (mpp) REVERT: C 62 GLN cc_start: 0.7227 (mm-40) cc_final: 0.6651 (mt0) REVERT: C 73 TYR cc_start: 0.8177 (m-80) cc_final: 0.7934 (m-80) REVERT: C 81 ARG cc_start: 0.7115 (tpm170) cc_final: 0.5284 (ptt90) REVERT: C 123 LYS cc_start: 0.7235 (mptt) cc_final: 0.6529 (tttm) REVERT: B 54 ASN cc_start: 0.7898 (m110) cc_final: 0.7528 (m-40) outliers start: 15 outliers final: 11 residues processed: 88 average time/residue: 0.1739 time to fit residues: 20.7684 Evaluate side-chains 83 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 71 time to evaluate : 0.590 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 268 PHE Chi-restraints excluded: chain A residue 310 LEU Chi-restraints excluded: chain A residue 507 ILE Chi-restraints excluded: chain A residue 510 VAL Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain C residue 95 ILE Chi-restraints excluded: chain C residue 111 HIS Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 126 ASP Chi-restraints excluded: chain B residue 133 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 70 optimal weight: 7.9990 chunk 66 optimal weight: 0.4980 chunk 69 optimal weight: 3.9990 chunk 25 optimal weight: 3.9990 chunk 61 optimal weight: 0.9990 chunk 35 optimal weight: 0.6980 chunk 60 optimal weight: 0.7980 chunk 9 optimal weight: 3.9990 chunk 32 optimal weight: 0.9980 chunk 41 optimal weight: 0.6980 chunk 38 optimal weight: 4.9990 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 112 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4220 r_free = 0.4220 target = 0.196974 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4028 r_free = 0.4028 target = 0.175434 restraints weight = 7985.226| |-----------------------------------------------------------------------------| r_work (start): 0.4060 rms_B_bonded: 3.13 r_work: 0.3918 rms_B_bonded: 3.88 restraints_weight: 0.5000 r_work (final): 0.3918 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7035 moved from start: 0.1890 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 6326 Z= 0.186 Angle : 0.516 7.823 8619 Z= 0.269 Chirality : 0.039 0.136 966 Planarity : 0.004 0.078 1048 Dihedral : 6.063 85.522 958 Min Nonbonded Distance : 2.548 Molprobity Statistics. All-atom Clashscore : 7.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.49 % Favored : 95.51 % Rotamer: Outliers : 2.62 % Allowed : 16.00 % Favored : 81.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.14 % Twisted Proline : 3.12 % 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: -0.39 (0.31), residues: 758 helix: 0.94 (0.27), residues: 376 sheet: -1.20 (0.48), residues: 106 loop : -1.50 (0.40), residues: 276 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 103 HIS 0.009 0.001 HIS C 111 PHE 0.036 0.002 PHE A 311 TYR 0.023 0.001 TYR A 134 ARG 0.003 0.000 ARG A 307 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 94 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 77 time to evaluate : 0.645 Fit side-chains revert: symmetry clash REVERT: A 124 MET cc_start: 0.7736 (mmp) cc_final: 0.7379 (mmp) REVERT: A 135 MET cc_start: 0.8732 (ttp) cc_final: 0.8496 (ttp) REVERT: A 176 TYR cc_start: 0.8288 (t80) cc_final: 0.8066 (t80) REVERT: A 204 TRP cc_start: 0.7010 (p90) cc_final: 0.6408 (p90) REVERT: A 271 TRP cc_start: 0.5983 (p-90) cc_final: 0.5555 (p-90) REVERT: A 316 ASN cc_start: 0.7651 (t0) cc_final: 0.6950 (t0) REVERT: A 507 ILE cc_start: 0.7449 (OUTLIER) cc_final: 0.7134 (tt) REVERT: A 606 GLU cc_start: 0.6247 (tt0) cc_final: 0.5949 (tt0) REVERT: A 615 GLU cc_start: 0.5505 (mp0) cc_final: 0.5041 (mm-30) REVERT: C 31 MET cc_start: 0.1911 (mtm) cc_final: 0.1628 (mpp) REVERT: C 62 GLN cc_start: 0.7256 (mm-40) cc_final: 0.6664 (mt0) REVERT: C 81 ARG cc_start: 0.7134 (tpm170) cc_final: 0.5289 (ptt90) REVERT: C 123 LYS cc_start: 0.7223 (mptt) cc_final: 0.6545 (tttm) REVERT: B 46 TYR cc_start: 0.6066 (m-80) cc_final: 0.5778 (m-80) REVERT: B 54 ASN cc_start: 0.8049 (m110) cc_final: 0.7771 (m-40) REVERT: B 79 TYR cc_start: 0.4311 (p90) cc_final: 0.4099 (p90) outliers start: 17 outliers final: 13 residues processed: 84 average time/residue: 0.1654 time to fit residues: 19.4841 Evaluate side-chains 88 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 74 time to evaluate : 0.691 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 268 PHE Chi-restraints excluded: chain A residue 392 GLU Chi-restraints excluded: chain A residue 507 ILE Chi-restraints excluded: chain A residue 510 VAL Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 95 ILE Chi-restraints excluded: chain C residue 111 HIS Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 126 ASP Chi-restraints excluded: chain B residue 133 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 18 optimal weight: 0.8980 chunk 67 optimal weight: 1.9990 chunk 24 optimal weight: 0.9990 chunk 26 optimal weight: 4.9990 chunk 71 optimal weight: 0.0020 chunk 46 optimal weight: 0.6980 chunk 16 optimal weight: 0.6980 chunk 2 optimal weight: 0.0060 chunk 37 optimal weight: 0.8980 chunk 72 optimal weight: 1.9990 chunk 40 optimal weight: 0.9980 overall best weight: 0.4604 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4247 r_free = 0.4247 target = 0.200042 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4054 r_free = 0.4054 target = 0.178648 restraints weight = 7952.914| |-----------------------------------------------------------------------------| r_work (start): 0.4089 rms_B_bonded: 3.12 r_work: 0.3952 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.3952 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6544 moved from start: 0.2008 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 6326 Z= 0.147 Angle : 0.496 7.704 8619 Z= 0.257 Chirality : 0.038 0.129 966 Planarity : 0.004 0.076 1048 Dihedral : 5.779 73.092 958 Min Nonbonded Distance : 2.540 Molprobity Statistics. All-atom Clashscore : 6.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.49 % Favored : 95.51 % Rotamer: Outliers : 2.46 % Allowed : 17.85 % Favored : 79.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.14 % Twisted Proline : 3.12 % 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: -0.16 (0.32), residues: 758 helix: 1.11 (0.27), residues: 375 sheet: -1.07 (0.49), residues: 106 loop : -1.35 (0.40), residues: 277 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 103 HIS 0.008 0.001 HIS C 111 PHE 0.031 0.001 PHE A 311 TYR 0.017 0.001 TYR A 134 ARG 0.002 0.000 ARG A 307 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 91 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 75 time to evaluate : 0.675 Fit side-chains revert: symmetry clash REVERT: A 135 MET cc_start: 0.8591 (ttp) cc_final: 0.8341 (ttp) REVERT: A 204 TRP cc_start: 0.6613 (p90) cc_final: 0.5980 (p90) REVERT: A 271 TRP cc_start: 0.5723 (p-90) cc_final: 0.5203 (p-90) REVERT: A 316 ASN cc_start: 0.7163 (t0) cc_final: 0.6436 (t0) REVERT: A 507 ILE cc_start: 0.6903 (OUTLIER) cc_final: 0.6640 (tt) REVERT: A 615 GLU cc_start: 0.5303 (mp0) cc_final: 0.4810 (mp0) REVERT: C 31 MET cc_start: 0.1687 (mtm) cc_final: 0.1383 (mpp) REVERT: C 62 GLN cc_start: 0.6668 (mm-40) cc_final: 0.6183 (mt0) REVERT: C 81 ARG cc_start: 0.6921 (tpm170) cc_final: 0.5051 (ptt90) REVERT: C 123 LYS cc_start: 0.7006 (mptt) cc_final: 0.6257 (tttm) REVERT: B 46 TYR cc_start: 0.6159 (m-80) cc_final: 0.5815 (m-80) REVERT: B 54 ASN cc_start: 0.7819 (m110) cc_final: 0.7438 (m-40) outliers start: 16 outliers final: 11 residues processed: 82 average time/residue: 0.1684 time to fit residues: 19.1840 Evaluate side-chains 79 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 67 time to evaluate : 0.646 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 175 TYR Chi-restraints excluded: chain A residue 268 PHE Chi-restraints excluded: chain A residue 507 ILE Chi-restraints excluded: chain A residue 510 VAL Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain C residue 111 HIS Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 126 ASP Chi-restraints excluded: chain B residue 133 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 63 optimal weight: 3.9990 chunk 10 optimal weight: 1.9990 chunk 46 optimal weight: 0.8980 chunk 25 optimal weight: 0.8980 chunk 57 optimal weight: 1.9990 chunk 38 optimal weight: 4.9990 chunk 58 optimal weight: 0.4980 chunk 45 optimal weight: 0.2980 chunk 14 optimal weight: 3.9990 chunk 18 optimal weight: 0.7980 chunk 8 optimal weight: 0.6980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 ASN A 205 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4233 r_free = 0.4233 target = 0.198599 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4040 r_free = 0.4040 target = 0.177053 restraints weight = 8022.832| |-----------------------------------------------------------------------------| r_work (start): 0.4045 rms_B_bonded: 3.13 r_work: 0.3912 rms_B_bonded: 3.81 restraints_weight: 0.5000 r_work (final): 0.3912 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7045 moved from start: 0.2136 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 6326 Z= 0.178 Angle : 0.529 7.836 8619 Z= 0.275 Chirality : 0.039 0.129 966 Planarity : 0.004 0.078 1048 Dihedral : 5.803 68.291 958 Min Nonbonded Distance : 2.498 Molprobity Statistics. All-atom Clashscore : 7.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.49 % Favored : 95.51 % Rotamer: Outliers : 2.92 % Allowed : 18.62 % Favored : 78.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.14 % Twisted Proline : 3.12 % 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 (0.32), residues: 758 helix: 1.12 (0.27), residues: 374 sheet: -0.97 (0.49), residues: 106 loop : -1.21 (0.40), residues: 278 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 103 HIS 0.008 0.001 HIS C 111 PHE 0.031 0.001 PHE A 428 TYR 0.018 0.001 TYR A 134 ARG 0.002 0.000 ARG A 307 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 77 time to evaluate : 0.654 Fit side-chains revert: symmetry clash REVERT: A 204 TRP cc_start: 0.6973 (p90) cc_final: 0.6454 (p90) REVERT: A 271 TRP cc_start: 0.6079 (p-90) cc_final: 0.5627 (p-90) REVERT: A 316 ASN cc_start: 0.7666 (t0) cc_final: 0.6958 (t0) REVERT: A 507 ILE cc_start: 0.7456 (OUTLIER) cc_final: 0.7144 (tt) REVERT: A 606 GLU cc_start: 0.6178 (tt0) cc_final: 0.5853 (tt0) REVERT: A 615 GLU cc_start: 0.5502 (mp0) cc_final: 0.4984 (mp0) REVERT: C 62 GLN cc_start: 0.7324 (mm-40) cc_final: 0.6762 (mt0) REVERT: C 81 ARG cc_start: 0.7140 (tpm170) cc_final: 0.5356 (ptt90) REVERT: C 123 LYS cc_start: 0.7255 (mptt) cc_final: 0.6604 (tttm) REVERT: B 46 TYR cc_start: 0.5992 (m-80) cc_final: 0.5697 (m-80) REVERT: B 53 MET cc_start: 0.7601 (mmm) cc_final: 0.7226 (tpt) REVERT: B 54 ASN cc_start: 0.7917 (m110) cc_final: 0.7618 (m-40) outliers start: 19 outliers final: 12 residues processed: 85 average time/residue: 0.1667 time to fit residues: 19.7007 Evaluate side-chains 87 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 74 time to evaluate : 0.667 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 268 PHE Chi-restraints excluded: chain A residue 507 ILE Chi-restraints excluded: chain A residue 510 VAL Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain C residue 95 ILE Chi-restraints excluded: chain C residue 111 HIS Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 126 ASP Chi-restraints excluded: chain B residue 133 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 1 optimal weight: 0.9990 chunk 27 optimal weight: 0.5980 chunk 25 optimal weight: 0.8980 chunk 45 optimal weight: 0.2980 chunk 70 optimal weight: 6.9990 chunk 67 optimal weight: 0.8980 chunk 13 optimal weight: 0.0470 chunk 72 optimal weight: 0.6980 chunk 71 optimal weight: 3.9990 chunk 24 optimal weight: 0.8980 chunk 42 optimal weight: 0.8980 overall best weight: 0.5078 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 ASN ** A 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4249 r_free = 0.4249 target = 0.200428 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4057 r_free = 0.4057 target = 0.178848 restraints weight = 7929.766| |-----------------------------------------------------------------------------| r_work (start): 0.4062 rms_B_bonded: 3.12 r_work: 0.3928 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.3928 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7029 moved from start: 0.2257 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 6326 Z= 0.166 Angle : 0.530 7.691 8619 Z= 0.273 Chirality : 0.038 0.129 966 Planarity : 0.004 0.076 1048 Dihedral : 5.783 64.125 958 Min Nonbonded Distance : 2.542 Molprobity Statistics. All-atom Clashscore : 6.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.15 % Favored : 94.85 % Rotamer: Outliers : 2.46 % Allowed : 19.08 % Favored : 78.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.14 % Twisted Proline : 3.12 % 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: -0.01 (0.32), residues: 758 helix: 1.19 (0.27), residues: 373 sheet: -1.01 (0.49), residues: 106 loop : -1.18 (0.40), residues: 279 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 55 HIS 0.008 0.001 HIS C 111 PHE 0.029 0.001 PHE A 311 TYR 0.017 0.001 TYR A 134 ARG 0.004 0.000 ARG A 390 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 97 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 81 time to evaluate : 0.595 Fit side-chains revert: symmetry clash REVERT: A 204 TRP cc_start: 0.7137 (p90) cc_final: 0.6445 (p90) REVERT: A 216 ASP cc_start: 0.7183 (t0) cc_final: 0.6772 (t0) REVERT: A 271 TRP cc_start: 0.6045 (p-90) cc_final: 0.5823 (p-90) REVERT: A 316 ASN cc_start: 0.7646 (t0) cc_final: 0.6938 (t0) REVERT: A 507 ILE cc_start: 0.7467 (OUTLIER) cc_final: 0.7158 (tt) REVERT: A 606 GLU cc_start: 0.6161 (tt0) cc_final: 0.5838 (tt0) REVERT: A 615 GLU cc_start: 0.5516 (mp0) cc_final: 0.4991 (mp0) REVERT: C 62 GLN cc_start: 0.7300 (mm-40) cc_final: 0.6753 (mt0) REVERT: C 81 ARG cc_start: 0.7158 (tpm170) cc_final: 0.5364 (ptt90) REVERT: C 123 LYS cc_start: 0.7200 (mptt) cc_final: 0.6571 (mmmt) REVERT: B 46 TYR cc_start: 0.5970 (m-80) cc_final: 0.5437 (m-80) REVERT: B 53 MET cc_start: 0.7494 (mmm) cc_final: 0.7190 (tpt) outliers start: 16 outliers final: 14 residues processed: 87 average time/residue: 0.1627 time to fit residues: 19.6184 Evaluate side-chains 89 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 74 time to evaluate : 0.655 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 175 TYR Chi-restraints excluded: chain A residue 268 PHE Chi-restraints excluded: chain A residue 507 ILE Chi-restraints excluded: chain A residue 510 VAL Chi-restraints excluded: chain A residue 609 ILE Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 95 ILE Chi-restraints excluded: chain C residue 111 HIS Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 126 ASP Chi-restraints excluded: chain B residue 133 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 29 optimal weight: 1.9990 chunk 62 optimal weight: 0.0020 chunk 56 optimal weight: 3.9990 chunk 7 optimal weight: 2.9990 chunk 16 optimal weight: 0.5980 chunk 26 optimal weight: 3.9990 chunk 8 optimal weight: 1.9990 chunk 44 optimal weight: 0.6980 chunk 9 optimal weight: 0.9980 chunk 51 optimal weight: 0.9990 chunk 37 optimal weight: 0.5980 overall best weight: 0.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 ASN ** A 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4224 r_free = 0.4224 target = 0.198139 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.4032 r_free = 0.4032 target = 0.176600 restraints weight = 8023.749| |-----------------------------------------------------------------------------| r_work (start): 0.4052 rms_B_bonded: 3.06 r_work: 0.3925 rms_B_bonded: 3.67 restraints_weight: 0.5000 r_work (final): 0.3925 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6797 moved from start: 0.2387 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 6326 Z= 0.166 Angle : 0.530 7.770 8619 Z= 0.274 Chirality : 0.039 0.128 966 Planarity : 0.004 0.077 1048 Dihedral : 5.776 60.700 958 Min Nonbonded Distance : 2.538 Molprobity Statistics. All-atom Clashscore : 7.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.49 % Favored : 95.51 % Rotamer: Outliers : 2.77 % Allowed : 19.54 % Favored : 77.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.14 % Twisted Proline : 3.12 % 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: -0.12 (0.32), residues: 758 helix: 1.07 (0.27), residues: 380 sheet: -0.98 (0.49), residues: 106 loop : -1.30 (0.40), residues: 272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 55 HIS 0.008 0.001 HIS C 111 PHE 0.029 0.001 PHE A 311 TYR 0.021 0.001 TYR A 134 ARG 0.004 0.000 ARG A 390 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 75 time to evaluate : 0.663 Fit side-chains revert: symmetry clash REVERT: A 204 TRP cc_start: 0.6944 (p90) cc_final: 0.6239 (p90) REVERT: A 216 ASP cc_start: 0.7086 (t0) cc_final: 0.6620 (t0) REVERT: A 271 TRP cc_start: 0.5905 (p-90) cc_final: 0.5650 (p-90) REVERT: A 316 ASN cc_start: 0.7407 (t0) cc_final: 0.6658 (t0) REVERT: A 383 LEU cc_start: 0.6209 (OUTLIER) cc_final: 0.5872 (mp) REVERT: A 507 ILE cc_start: 0.7144 (OUTLIER) cc_final: 0.6861 (tt) REVERT: A 606 GLU cc_start: 0.6262 (tt0) cc_final: 0.5969 (tt0) REVERT: A 615 GLU cc_start: 0.5457 (mp0) cc_final: 0.4922 (mp0) REVERT: C 62 GLN cc_start: 0.7045 (mm-40) cc_final: 0.6510 (mt0) REVERT: C 81 ARG cc_start: 0.7067 (tpm170) cc_final: 0.5197 (ptt90) REVERT: C 123 LYS cc_start: 0.7153 (mptt) cc_final: 0.6440 (mmmt) REVERT: B 53 MET cc_start: 0.7222 (mmm) cc_final: 0.6953 (tpt) outliers start: 18 outliers final: 14 residues processed: 84 average time/residue: 0.1621 time to fit residues: 18.9586 Evaluate side-chains 87 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 71 time to evaluate : 0.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 175 TYR Chi-restraints excluded: chain A residue 268 PHE Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain A residue 507 ILE Chi-restraints excluded: chain A residue 510 VAL Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain A residue 609 ILE Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 95 ILE Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 126 ASP Chi-restraints excluded: chain B residue 133 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 34 optimal weight: 0.5980 chunk 19 optimal weight: 2.9990 chunk 56 optimal weight: 5.9990 chunk 65 optimal weight: 1.9990 chunk 14 optimal weight: 3.9990 chunk 67 optimal weight: 0.8980 chunk 10 optimal weight: 0.8980 chunk 1 optimal weight: 0.9980 chunk 54 optimal weight: 0.6980 chunk 13 optimal weight: 0.0370 chunk 32 optimal weight: 0.9990 overall best weight: 0.6258 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 ASN ** A 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4234 r_free = 0.4234 target = 0.199027 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4037 r_free = 0.4037 target = 0.177329 restraints weight = 7951.908| |-----------------------------------------------------------------------------| r_work (start): 0.4046 rms_B_bonded: 3.10 r_work: 0.3910 rms_B_bonded: 3.82 restraints_weight: 0.5000 r_work (final): 0.3910 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7061 moved from start: 0.2490 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 6326 Z= 0.176 Angle : 0.543 8.772 8619 Z= 0.279 Chirality : 0.039 0.129 966 Planarity : 0.004 0.077 1048 Dihedral : 5.754 58.191 958 Min Nonbonded Distance : 2.538 Molprobity Statistics. All-atom Clashscore : 7.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.75 % Favored : 95.25 % Rotamer: Outliers : 2.62 % Allowed : 19.54 % Favored : 77.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.14 % Twisted Proline : 3.12 % 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: -0.13 (0.32), residues: 758 helix: 1.04 (0.27), residues: 381 sheet: -0.98 (0.50), residues: 106 loop : -1.27 (0.41), residues: 271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 197 HIS 0.008 0.001 HIS C 111 PHE 0.030 0.001 PHE A 311 TYR 0.020 0.001 TYR A 134 ARG 0.004 0.000 ARG A 390 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1516 Ramachandran restraints generated. 758 Oldfield, 0 Emsley, 758 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 75 time to evaluate : 0.567 Fit side-chains revert: symmetry clash REVERT: A 204 TRP cc_start: 0.7145 (p90) cc_final: 0.6388 (p90) REVERT: A 216 ASP cc_start: 0.7234 (t0) cc_final: 0.6819 (t0) REVERT: A 271 TRP cc_start: 0.6065 (p-90) cc_final: 0.5822 (p-90) REVERT: A 316 ASN cc_start: 0.7655 (t0) cc_final: 0.6951 (t0) REVERT: A 383 LEU cc_start: 0.6725 (OUTLIER) cc_final: 0.6362 (mp) REVERT: A 507 ILE cc_start: 0.7454 (OUTLIER) cc_final: 0.7205 (tt) REVERT: A 606 GLU cc_start: 0.6195 (tt0) cc_final: 0.5885 (tt0) REVERT: A 615 GLU cc_start: 0.5510 (mp0) cc_final: 0.4968 (mp0) REVERT: C 62 GLN cc_start: 0.7347 (mm-40) cc_final: 0.6782 (mt0) REVERT: C 73 TYR cc_start: 0.8316 (m-80) cc_final: 0.8015 (m-80) REVERT: C 81 ARG cc_start: 0.7178 (tpm170) cc_final: 0.5390 (ptt90) REVERT: C 123 LYS cc_start: 0.7222 (mptt) cc_final: 0.6630 (tttm) REVERT: B 53 MET cc_start: 0.7489 (mmm) cc_final: 0.7200 (tpt) outliers start: 17 outliers final: 13 residues processed: 83 average time/residue: 0.1562 time to fit residues: 18.0611 Evaluate side-chains 88 residues out of total 652 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 73 time to evaluate : 0.579 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 175 TYR Chi-restraints excluded: chain A residue 268 PHE Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain A residue 507 ILE Chi-restraints excluded: chain A residue 510 VAL Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain A residue 609 ILE Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 95 ILE Chi-restraints excluded: chain C residue 114 ILE Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 47 THR Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 133 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 75 random chunks: chunk 19 optimal weight: 3.9990 chunk 48 optimal weight: 1.9990 chunk 72 optimal weight: 2.9990 chunk 26 optimal weight: 1.9990 chunk 42 optimal weight: 1.9990 chunk 15 optimal weight: 0.8980 chunk 28 optimal weight: 0.8980 chunk 38 optimal weight: 3.9990 chunk 31 optimal weight: 0.2980 chunk 65 optimal weight: 2.9990 chunk 29 optimal weight: 0.8980 overall best weight: 0.9982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 ASN ** A 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 26 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4200 r_free = 0.4200 target = 0.194985 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3999 r_free = 0.3999 target = 0.173288 restraints weight = 8094.587| |-----------------------------------------------------------------------------| r_work (start): 0.4036 rms_B_bonded: 3.13 r_work: 0.3895 rms_B_bonded: 3.91 restraints_weight: 0.5000 r_work (final): 0.3895 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7070 moved from start: 0.2530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 6326 Z= 0.238 Angle : 0.568 8.001 8619 Z= 0.295 Chirality : 0.040 0.131 966 Planarity : 0.004 0.078 1048 Dihedral : 5.882 56.804 958 Min Nonbonded Distance : 2.537 Molprobity Statistics. All-atom Clashscore : 8.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.28 % Favored : 94.72 % Rotamer: Outliers : 2.46 % Allowed : 19.85 % Favored : 77.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.14 % Twisted Proline : 3.12 % 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: -0.23 (0.32), residues: 758 helix: 0.91 (0.27), residues: 381 sheet: -0.96 (0.50), residues: 106 loop : -1.26 (0.41), residues: 271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 204 HIS 0.008 0.001 HIS C 111 PHE 0.029 0.002 PHE A 311 TYR 0.022 0.002 TYR A 134 ARG 0.005 0.001 ARG A 390 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2953.67 seconds wall clock time: 51 minutes 38.72 seconds (3098.72 seconds total)