Starting phenix.real_space_refine on Sat May 10 00:26:03 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8xb2_38208/05_2025/8xb2_38208_trim.cif Found real_map, /net/cci-nas-00/data/ceres_data/8xb2_38208/05_2025/8xb2_38208.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.04 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8xb2_38208/05_2025/8xb2_38208.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8xb2_38208/05_2025/8xb2_38208.map" model { file = "/net/cci-nas-00/data/ceres_data/8xb2_38208/05_2025/8xb2_38208_trim.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8xb2_38208/05_2025/8xb2_38208_trim.cif" } resolution = 3.04 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= -0.002 sd= 0.083 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 20 5.16 5 Cl 1 4.86 5 C 2907 2.51 5 N 666 2.21 5 O 730 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 3 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 4324 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 4293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 536, 4293 Classifications: {'peptide': 536} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 516} Chain breaks: 2 Chain: "A" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 31 Unusual residues: {'NAG': 1, 'YNT': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 3.39, per 1000 atoms: 0.78 Number of scatterers: 4324 At special positions: 0 Unit cell: (68.04, 66.96, 92.88, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Cl 1 17.00 S 20 16.00 O 730 8.00 N 666 7.00 C 2907 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS A 176 " - pdb=" SG CYS A 185 " 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 184 " Time building additional restraints: 1.20 Conformation dependent library (CDL) restraints added in 604.7 milliseconds 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 988 Finding SS restraints... Secondary structure from input PDB file: 31 helices and 0 sheets defined 76.9% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.43 Creating SS restraints... Processing helix chain 'A' and resid 67 through 74 removed outlier: 3.507A pdb=" N VAL A 74 " --> pdb=" O VAL A 70 " (cutoff:3.500A) Processing helix chain 'A' and resid 75 through 80 Processing helix chain 'A' and resid 80 through 89 removed outlier: 4.153A pdb=" N TYR A 84 " --> pdb=" O TRP A 80 " (cutoff:3.500A) Processing helix chain 'A' and resid 91 through 93 No H-bonds generated for 'chain 'A' and resid 91 through 93' Processing helix chain 'A' and resid 94 through 105 Processing helix chain 'A' and resid 106 through 121 Processing helix chain 'A' and resid 125 through 130 removed outlier: 3.974A pdb=" N TRP A 128 " --> pdb=" O ALA A 125 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LYS A 129 " --> pdb=" O THR A 126 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ILE A 130 " --> pdb=" O VAL A 127 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 125 through 130' Processing helix chain 'A' and resid 131 through 133 No H-bonds generated for 'chain 'A' and resid 131 through 133' Processing helix chain 'A' and resid 134 through 166 removed outlier: 3.629A pdb=" N GLY A 138 " --> pdb=" O PHE A 134 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N PHE A 150 " --> pdb=" O LEU A 146 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N TYR A 151 " --> pdb=" O TYR A 147 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ASN A 153 " --> pdb=" O GLY A 149 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N VAL A 154 " --> pdb=" O PHE A 150 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ILE A 155 " --> pdb=" O TYR A 151 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILE A 156 " --> pdb=" O TYR A 152 " (cutoff:3.500A) Processing helix chain 'A' and resid 208 through 217 Processing helix chain 'A' and resid 220 through 224 Processing helix chain 'A' and resid 234 through 251 Processing helix chain 'A' and resid 264 through 284 Proline residue: A 270 - end of helix Processing helix chain 'A' and resid 286 through 296 Processing helix chain 'A' and resid 305 through 319 removed outlier: 3.524A pdb=" N ILE A 309 " --> pdb=" O ALA A 305 " (cutoff:3.500A) Processing helix chain 'A' and resid 324 through 332 removed outlier: 4.053A pdb=" N TYR A 332 " --> pdb=" O ALA A 328 " (cutoff:3.500A) Processing helix chain 'A' and resid 338 through 372 removed outlier: 3.565A pdb=" N ASP A 342 " --> pdb=" O ASN A 338 " (cutoff:3.500A) Processing helix chain 'A' and resid 375 through 379 removed outlier: 3.864A pdb=" N VAL A 379 " --> pdb=" O ILE A 376 " (cutoff:3.500A) Processing helix chain 'A' and resid 386 through 396 Proline residue: A 392 - end of helix Processing helix chain 'A' and resid 400 through 435 removed outlier: 3.535A pdb=" N TRP A 404 " --> pdb=" O GLY A 400 " (cutoff:3.500A) Processing helix chain 'A' and resid 435 through 441 removed outlier: 3.881A pdb=" N HIS A 441 " --> pdb=" O VAL A 437 " (cutoff:3.500A) Processing helix chain 'A' and resid 441 through 458 Processing helix chain 'A' and resid 464 through 476 removed outlier: 3.754A pdb=" N VAL A 468 " --> pdb=" O GLY A 464 " (cutoff:3.500A) Processing helix chain 'A' and resid 478 through 495 Processing helix chain 'A' and resid 497 through 510 Processing helix chain 'A' and resid 514 through 523 Processing helix chain 'A' and resid 523 through 539 Processing helix chain 'A' and resid 551 through 567 removed outlier: 3.571A pdb=" N ASN A 555 " --> pdb=" O PRO A 551 " (cutoff:3.500A) Processing helix chain 'A' and resid 567 through 577 Processing helix chain 'A' and resid 583 through 591 removed outlier: 3.532A pdb=" N GLY A 591 " --> pdb=" O ARG A 587 " (cutoff:3.500A) Processing helix chain 'A' and resid 612 through 616 267 hydrogen bonds defined for protein. 786 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: 1.18 Time building geometry restraints manager: 1.38 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 1261 1.34 - 1.46: 1253 1.46 - 1.58: 1919 1.58 - 1.69: 0 1.69 - 1.81: 32 Bond restraints: 4465 Sorted by residual: bond pdb=" C05 YNT A 702 " pdb=" N04 YNT A 702 " ideal model delta sigma weight residual 1.467 1.568 -0.101 2.00e-02 2.50e+03 2.54e+01 bond pdb=" C06 YNT A 702 " pdb=" N04 YNT A 702 " ideal model delta sigma weight residual 1.454 1.553 -0.099 2.00e-02 2.50e+03 2.44e+01 bond pdb=" C05 YNT A 702 " pdb=" C08 YNT A 702 " ideal model delta sigma weight residual 1.526 1.455 0.071 2.00e-02 2.50e+03 1.27e+01 bond pdb=" C06 YNT A 702 " pdb=" C11 YNT A 702 " ideal model delta sigma weight residual 1.520 1.451 0.069 2.00e-02 2.50e+03 1.19e+01 bond pdb=" C06 YNT A 702 " pdb=" C07 YNT A 702 " ideal model delta sigma weight residual 1.549 1.513 0.036 2.00e-02 2.50e+03 3.26e+00 ... (remaining 4460 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.21: 5824 1.21 - 2.42: 212 2.42 - 3.63: 52 3.63 - 4.85: 7 4.85 - 6.06: 2 Bond angle restraints: 6097 Sorted by residual: angle pdb=" N GLY A 582 " pdb=" CA GLY A 582 " pdb=" C GLY A 582 " ideal model delta sigma weight residual 110.96 113.67 -2.71 1.19e+00 7.06e-01 5.18e+00 angle pdb=" N LEU A 67 " pdb=" CA LEU A 67 " pdb=" C LEU A 67 " ideal model delta sigma weight residual 113.43 110.67 2.76 1.26e+00 6.30e-01 4.81e+00 angle pdb=" N GLY A 324 " pdb=" CA GLY A 324 " pdb=" C GLY A 324 " ideal model delta sigma weight residual 115.30 112.25 3.05 1.44e+00 4.82e-01 4.48e+00 angle pdb=" C06 YNT A 702 " pdb=" C07 YNT A 702 " pdb=" O03 YNT A 702 " ideal model delta sigma weight residual 107.29 113.35 -6.06 3.00e+00 1.11e-01 4.08e+00 angle pdb=" N GLY A 591 " pdb=" CA GLY A 591 " pdb=" C GLY A 591 " ideal model delta sigma weight residual 115.66 112.54 3.12 1.56e+00 4.11e-01 4.00e+00 ... (remaining 6092 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.19: 2364 22.19 - 44.38: 129 44.38 - 66.57: 16 66.57 - 88.75: 4 88.75 - 110.94: 6 Dihedral angle restraints: 2519 sinusoidal: 968 harmonic: 1551 Sorted by residual: dihedral pdb=" C1 NAG A 701 " pdb=" C2 NAG A 701 " pdb=" C3 NAG A 701 " pdb=" O3 NAG A 701 " ideal model delta sinusoidal sigma weight residual -175.09 -64.15 -110.94 1 3.00e+01 1.11e-03 1.45e+01 dihedral pdb=" C1 NAG A 701 " pdb=" C2 NAG A 701 " pdb=" C3 NAG A 701 " pdb=" C4 NAG A 701 " ideal model delta sinusoidal sigma weight residual -52.39 57.20 -109.59 1 3.00e+01 1.11e-03 1.42e+01 dihedral pdb=" N2 NAG A 701 " pdb=" C2 NAG A 701 " pdb=" C3 NAG A 701 " pdb=" O3 NAG A 701 " ideal model delta sinusoidal sigma weight residual 62.25 171.40 -109.15 1 3.00e+01 1.11e-03 1.42e+01 ... (remaining 2516 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.058: 592 0.058 - 0.116: 85 0.116 - 0.175: 5 0.175 - 0.233: 0 0.233 - 0.291: 1 Chirality restraints: 683 Sorted by residual: chirality pdb=" C06 YNT A 702 " pdb=" C07 YNT A 702 " pdb=" C11 YNT A 702 " pdb=" N04 YNT A 702 " both_signs ideal model delta sigma weight residual False 2.39 2.68 -0.29 2.00e-01 2.50e+01 2.12e+00 chirality pdb=" CA PRO A 132 " pdb=" N PRO A 132 " pdb=" C PRO A 132 " pdb=" CB PRO A 132 " both_signs ideal model delta sigma weight residual False 2.72 2.58 0.14 2.00e-01 2.50e+01 4.58e-01 chirality pdb=" C1 NAG A 701 " pdb=" ND2 ASN A 184 " pdb=" C2 NAG A 701 " pdb=" O5 NAG A 701 " both_signs ideal model delta sigma weight residual False -2.40 -2.27 -0.13 2.00e-01 2.50e+01 4.28e-01 ... (remaining 680 not shown) Planarity restraints: 738 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TYR A 391 " -0.028 5.00e-02 4.00e+02 4.26e-02 2.90e+00 pdb=" N PRO A 392 " 0.074 5.00e-02 4.00e+02 pdb=" CA PRO A 392 " -0.021 5.00e-02 4.00e+02 pdb=" CD PRO A 392 " -0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 253 " 0.011 2.00e-02 2.50e+03 9.58e-03 2.30e+00 pdb=" CG TRP A 253 " -0.026 2.00e-02 2.50e+03 pdb=" CD1 TRP A 253 " 0.009 2.00e-02 2.50e+03 pdb=" CD2 TRP A 253 " 0.002 2.00e-02 2.50e+03 pdb=" NE1 TRP A 253 " 0.000 2.00e-02 2.50e+03 pdb=" CE2 TRP A 253 " 0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP A 253 " 0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 253 " 0.000 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 253 " -0.000 2.00e-02 2.50e+03 pdb=" CH2 TRP A 253 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PHE A 550 " 0.022 5.00e-02 4.00e+02 3.37e-02 1.82e+00 pdb=" N PRO A 551 " -0.058 5.00e-02 4.00e+02 pdb=" CA PRO A 551 " 0.017 5.00e-02 4.00e+02 pdb=" CD PRO A 551 " 0.019 5.00e-02 4.00e+02 ... (remaining 735 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 634 2.75 - 3.28: 4644 3.28 - 3.82: 7436 3.82 - 4.36: 9276 4.36 - 4.90: 15905 Nonbonded interactions: 37895 Sorted by model distance: nonbonded pdb=" OD1 ASP A 75 " pdb=" OG SER A 419 " model vdw 2.208 3.040 nonbonded pdb=" O CYS A 520 " pdb=" OG SER A 525 " model vdw 2.245 3.040 nonbonded pdb=" O GLY A 281 " pdb=" N LEU A 284 " model vdw 2.308 3.120 nonbonded pdb=" O LEU A 252 " pdb=" NH1 ARG A 442 " model vdw 2.335 3.120 nonbonded pdb=" NE2 GLN A 118 " pdb=" O PHE A 335 " model vdw 2.348 3.120 ... (remaining 37890 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: 0.010 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.850 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: 0.000 Extract box with map and model: 0.180 Check model and map are aligned: 0.040 Set scattering table: 0.040 Process input model: 15.150 Find NCS groups from input model: 0.110 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: 0.000 Load rotamer database and sin/cos tables:2.700 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 19.100 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8046 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 : 0.005 0.101 4467 Z= 0.235 Angle : 0.574 6.057 6102 Z= 0.335 Chirality : 0.041 0.291 683 Planarity : 0.004 0.043 737 Dihedral : 15.203 110.943 1528 Min Nonbonded Distance : 2.208 Molprobity Statistics. All-atom Clashscore : 31.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.15 % Favored : 95.85 % Rotamer: Outliers : 0.00 % Allowed : 5.75 % Favored : 94.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.70 (0.32), residues: 530 helix: -1.32 (0.23), residues: 368 sheet: None (None), residues: 0 loop : -2.60 (0.44), residues: 162 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP A 253 HIS 0.003 0.001 HIS A 613 PHE 0.014 0.001 PHE A 408 TYR 0.016 0.001 TYR A 205 ARG 0.001 0.000 ARG A 301 Details of bonding type rmsd link_NAG-ASN : bond 0.00415 ( 1) link_NAG-ASN : angle 2.37876 ( 3) hydrogen bonds : bond 0.12003 ( 267) hydrogen bonds : angle 6.43827 ( 786) SS BOND : bond 0.00013 ( 1) SS BOND : angle 1.80166 ( 2) covalent geometry : bond 0.00493 ( 4465) covalent geometry : angle 0.57087 ( 6097) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 96 time to evaluate : 0.446 Fit side-chains REVERT: A 329 PHE cc_start: 0.8463 (t80) cc_final: 0.7783 (m-10) outliers start: 0 outliers final: 0 residues processed: 96 average time/residue: 0.1927 time to fit residues: 22.5769 Evaluate side-chains 69 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 69 time to evaluate : 0.444 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 44 optimal weight: 0.9980 chunk 40 optimal weight: 0.9980 chunk 22 optimal weight: 0.8980 chunk 13 optimal weight: 0.5980 chunk 27 optimal weight: 1.9990 chunk 21 optimal weight: 0.6980 chunk 41 optimal weight: 0.6980 chunk 16 optimal weight: 2.9990 chunk 25 optimal weight: 0.0570 chunk 30 optimal weight: 0.8980 chunk 48 optimal weight: 0.7980 overall best weight: 0.5698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 89 ASN A 234 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3400 r_free = 0.3400 target = 0.127531 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3219 r_free = 0.3219 target = 0.112709 restraints weight = 5614.325| |-----------------------------------------------------------------------------| r_work (start): 0.3205 rms_B_bonded: 1.35 r_work: 0.3123 rms_B_bonded: 1.96 restraints_weight: 0.5000 r_work: 0.3011 rms_B_bonded: 3.34 restraints_weight: 0.2500 r_work (final): 0.3011 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8058 moved from start: 0.1801 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 4467 Z= 0.153 Angle : 0.584 6.279 6102 Z= 0.294 Chirality : 0.044 0.287 683 Planarity : 0.005 0.042 737 Dihedral : 9.502 79.255 622 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.02 % Favored : 96.98 % Rotamer: Outliers : 1.99 % Allowed : 12.17 % Favored : 85.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.41 (0.35), residues: 530 helix: 0.33 (0.26), residues: 373 sheet: None (None), residues: 0 loop : -1.57 (0.46), residues: 157 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 253 HIS 0.003 0.001 HIS A 613 PHE 0.013 0.002 PHE A 110 TYR 0.017 0.002 TYR A 84 ARG 0.011 0.001 ARG A 607 Details of bonding type rmsd link_NAG-ASN : bond 0.01184 ( 1) link_NAG-ASN : angle 2.26178 ( 3) hydrogen bonds : bond 0.04165 ( 267) hydrogen bonds : angle 4.72796 ( 786) SS BOND : bond 0.00154 ( 1) SS BOND : angle 2.04755 ( 2) covalent geometry : bond 0.00358 ( 4465) covalent geometry : angle 0.58049 ( 6097) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 83 time to evaluate : 0.487 Fit side-chains REVERT: A 232 LEU cc_start: 0.8385 (mt) cc_final: 0.8163 (mp) REVERT: A 282 VAL cc_start: 0.8903 (t) cc_final: 0.8535 (m) REVERT: A 329 PHE cc_start: 0.8509 (t80) cc_final: 0.7361 (m-10) REVERT: A 421 MET cc_start: 0.7978 (OUTLIER) cc_final: 0.7527 (mtp) REVERT: A 556 TRP cc_start: 0.6961 (m100) cc_final: 0.6519 (m-10) REVERT: A 607 ARG cc_start: 0.7434 (mtm110) cc_final: 0.6799 (ptm-80) outliers start: 9 outliers final: 5 residues processed: 86 average time/residue: 0.1469 time to fit residues: 16.4591 Evaluate side-chains 75 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 69 time to evaluate : 0.487 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 100 LEU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 276 VAL Chi-restraints excluded: chain A residue 421 MET Chi-restraints excluded: chain A residue 458 LEU Chi-restraints excluded: chain A residue 601 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 14 optimal weight: 0.9980 chunk 32 optimal weight: 0.9990 chunk 13 optimal weight: 0.6980 chunk 0 optimal weight: 8.9990 chunk 38 optimal weight: 0.5980 chunk 23 optimal weight: 0.8980 chunk 15 optimal weight: 0.7980 chunk 27 optimal weight: 0.5980 chunk 20 optimal weight: 0.2980 chunk 42 optimal weight: 0.5980 chunk 51 optimal weight: 0.0060 overall best weight: 0.4196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 372 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3465 r_free = 0.3465 target = 0.131737 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3292 r_free = 0.3292 target = 0.117367 restraints weight = 5581.589| |-----------------------------------------------------------------------------| r_work (start): 0.3293 rms_B_bonded: 1.35 r_work: 0.3210 rms_B_bonded: 1.98 restraints_weight: 0.5000 r_work: 0.3099 rms_B_bonded: 3.39 restraints_weight: 0.2500 r_work (final): 0.3099 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8138 moved from start: 0.2291 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 4467 Z= 0.128 Angle : 0.539 7.131 6102 Z= 0.268 Chirality : 0.042 0.262 683 Planarity : 0.004 0.041 737 Dihedral : 8.455 69.481 622 Min Nonbonded Distance : 2.488 Molprobity Statistics. All-atom Clashscore : 6.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 1.99 % Allowed : 14.60 % Favored : 83.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.48 (0.36), residues: 530 helix: 0.95 (0.26), residues: 380 sheet: None (None), residues: 0 loop : -1.20 (0.47), residues: 150 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 553 HIS 0.003 0.001 HIS A 613 PHE 0.017 0.001 PHE A 408 TYR 0.017 0.001 TYR A 84 ARG 0.007 0.001 ARG A 341 Details of bonding type rmsd link_NAG-ASN : bond 0.01020 ( 1) link_NAG-ASN : angle 2.06524 ( 3) hydrogen bonds : bond 0.03878 ( 267) hydrogen bonds : angle 4.46635 ( 786) SS BOND : bond 0.00030 ( 1) SS BOND : angle 1.57217 ( 2) covalent geometry : bond 0.00298 ( 4465) covalent geometry : angle 0.53678 ( 6097) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 85 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 76 time to evaluate : 0.457 Fit side-chains REVERT: A 107 MET cc_start: 0.8587 (ttm) cc_final: 0.8358 (ttm) REVERT: A 232 LEU cc_start: 0.8358 (mt) cc_final: 0.8129 (mp) REVERT: A 329 PHE cc_start: 0.8482 (t80) cc_final: 0.7448 (m-10) REVERT: A 421 MET cc_start: 0.8125 (OUTLIER) cc_final: 0.7662 (mtp) REVERT: A 556 TRP cc_start: 0.7030 (m100) cc_final: 0.6608 (m-10) REVERT: A 607 ARG cc_start: 0.7419 (mtm110) cc_final: 0.7051 (ptm-80) outliers start: 9 outliers final: 6 residues processed: 81 average time/residue: 0.1379 time to fit residues: 14.7978 Evaluate side-chains 76 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 69 time to evaluate : 0.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 100 LEU Chi-restraints excluded: chain A residue 186 THR Chi-restraints excluded: chain A residue 276 VAL Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 421 MET Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain A residue 593 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 12 optimal weight: 4.9990 chunk 5 optimal weight: 1.9990 chunk 15 optimal weight: 0.9990 chunk 13 optimal weight: 0.8980 chunk 29 optimal weight: 0.7980 chunk 41 optimal weight: 0.9980 chunk 32 optimal weight: 0.9980 chunk 17 optimal weight: 0.8980 chunk 21 optimal weight: 1.9990 chunk 4 optimal weight: 0.7980 chunk 28 optimal weight: 0.6980 overall best weight: 0.8180 ------------------------------------------------------------------------------- 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 = 0.3372 r_free = 0.3372 target = 0.125659 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3175 r_free = 0.3175 target = 0.109631 restraints weight = 5670.224| |-----------------------------------------------------------------------------| r_work (start): 0.3192 rms_B_bonded: 1.52 r_work: 0.3103 rms_B_bonded: 2.15 restraints_weight: 0.5000 r_work: 0.2985 rms_B_bonded: 3.69 restraints_weight: 0.2500 r_work (final): 0.2985 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8057 moved from start: 0.2259 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 4467 Z= 0.177 Angle : 0.573 7.296 6102 Z= 0.286 Chirality : 0.043 0.247 683 Planarity : 0.005 0.047 737 Dihedral : 7.943 62.880 622 Min Nonbonded Distance : 2.492 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 3.32 % Allowed : 15.93 % Favored : 80.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.70 (0.36), residues: 530 helix: 1.13 (0.26), residues: 379 sheet: None (None), residues: 0 loop : -1.16 (0.47), residues: 151 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 253 HIS 0.004 0.001 HIS A 613 PHE 0.013 0.002 PHE A 409 TYR 0.020 0.002 TYR A 84 ARG 0.010 0.001 ARG A 341 Details of bonding type rmsd link_NAG-ASN : bond 0.00891 ( 1) link_NAG-ASN : angle 2.18824 ( 3) hydrogen bonds : bond 0.04162 ( 267) hydrogen bonds : angle 4.52996 ( 786) SS BOND : bond 0.00056 ( 1) SS BOND : angle 1.84202 ( 2) covalent geometry : bond 0.00431 ( 4465) covalent geometry : angle 0.57022 ( 6097) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 68 time to evaluate : 0.529 Fit side-chains REVERT: A 232 LEU cc_start: 0.8350 (mt) cc_final: 0.8144 (mp) REVERT: A 329 PHE cc_start: 0.8429 (t80) cc_final: 0.7287 (m-10) REVERT: A 421 MET cc_start: 0.8038 (OUTLIER) cc_final: 0.7518 (mtp) REVERT: A 556 TRP cc_start: 0.7017 (m100) cc_final: 0.6546 (m-10) REVERT: A 607 ARG cc_start: 0.7536 (mtm110) cc_final: 0.6929 (ptm-80) outliers start: 15 outliers final: 12 residues processed: 77 average time/residue: 0.1492 time to fit residues: 15.8346 Evaluate side-chains 77 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 64 time to evaluate : 0.463 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 100 LEU Chi-restraints excluded: chain A residue 186 THR Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 276 VAL Chi-restraints excluded: chain A residue 348 SER Chi-restraints excluded: chain A residue 361 ILE Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 421 MET Chi-restraints excluded: chain A residue 453 THR Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain A residue 458 LEU Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 601 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 28 optimal weight: 0.5980 chunk 20 optimal weight: 0.8980 chunk 31 optimal weight: 0.9990 chunk 24 optimal weight: 2.9990 chunk 1 optimal weight: 0.9980 chunk 4 optimal weight: 0.9990 chunk 42 optimal weight: 0.5980 chunk 34 optimal weight: 1.9990 chunk 14 optimal weight: 1.9990 chunk 38 optimal weight: 0.8980 chunk 45 optimal weight: 0.0370 overall best weight: 0.6058 ------------------------------------------------------------------------------- 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 = 0.3747 r_free = 0.3747 target = 0.148812 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3593 r_free = 0.3593 target = 0.135794 restraints weight = 5519.751| |-----------------------------------------------------------------------------| r_work (start): 0.3386 rms_B_bonded: 1.30 r_work: 0.3307 rms_B_bonded: 1.87 restraints_weight: 0.5000 r_work: 0.3199 rms_B_bonded: 3.22 restraints_weight: 0.2500 r_work (final): 0.3199 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8136 moved from start: 0.2445 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 4467 Z= 0.145 Angle : 0.545 7.211 6102 Z= 0.272 Chirality : 0.042 0.225 683 Planarity : 0.004 0.048 737 Dihedral : 7.316 56.687 622 Min Nonbonded Distance : 2.535 Molprobity Statistics. All-atom Clashscore : 7.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 3.54 % Allowed : 17.70 % Favored : 78.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.96 (0.36), residues: 530 helix: 1.28 (0.26), residues: 380 sheet: None (None), residues: 0 loop : -0.97 (0.47), residues: 150 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 553 HIS 0.005 0.001 HIS A 613 PHE 0.018 0.001 PHE A 408 TYR 0.019 0.001 TYR A 84 ARG 0.007 0.001 ARG A 341 Details of bonding type rmsd link_NAG-ASN : bond 0.00815 ( 1) link_NAG-ASN : angle 2.30754 ( 3) hydrogen bonds : bond 0.03900 ( 267) hydrogen bonds : angle 4.43065 ( 786) SS BOND : bond 0.00062 ( 1) SS BOND : angle 1.67354 ( 2) covalent geometry : bond 0.00347 ( 4465) covalent geometry : angle 0.54240 ( 6097) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 87 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 71 time to evaluate : 0.514 Fit side-chains REVERT: A 329 PHE cc_start: 0.8505 (t80) cc_final: 0.7530 (m-10) REVERT: A 377 GLU cc_start: 0.8451 (OUTLIER) cc_final: 0.7728 (pm20) REVERT: A 382 GLU cc_start: 0.8903 (OUTLIER) cc_final: 0.8152 (mt-10) REVERT: A 421 MET cc_start: 0.8089 (ttm) cc_final: 0.7634 (mtp) REVERT: A 556 TRP cc_start: 0.7002 (m100) cc_final: 0.6593 (m-10) REVERT: A 607 ARG cc_start: 0.7276 (mtm110) cc_final: 0.7009 (ptm-80) outliers start: 16 outliers final: 11 residues processed: 82 average time/residue: 0.1426 time to fit residues: 15.4925 Evaluate side-chains 81 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 68 time to evaluate : 0.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 100 LEU Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 186 THR Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 276 VAL Chi-restraints excluded: chain A residue 348 SER Chi-restraints excluded: chain A residue 361 ILE Chi-restraints excluded: chain A residue 377 GLU Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 453 THR Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 601 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 2 optimal weight: 1.9990 chunk 11 optimal weight: 0.0980 chunk 52 optimal weight: 0.1980 chunk 14 optimal weight: 0.5980 chunk 47 optimal weight: 0.7980 chunk 34 optimal weight: 2.9990 chunk 27 optimal weight: 0.6980 chunk 7 optimal weight: 1.9990 chunk 30 optimal weight: 0.9990 chunk 31 optimal weight: 0.8980 chunk 36 optimal weight: 0.9990 overall best weight: 0.4780 ------------------------------------------------------------------------------- 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 = 0.3758 r_free = 0.3758 target = 0.149960 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3609 r_free = 0.3609 target = 0.137141 restraints weight = 5432.182| |-----------------------------------------------------------------------------| r_work (start): 0.3410 rms_B_bonded: 1.27 r_work: 0.3332 rms_B_bonded: 1.84 restraints_weight: 0.5000 r_work: 0.3225 rms_B_bonded: 3.20 restraints_weight: 0.2500 r_work (final): 0.3225 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8113 moved from start: 0.2641 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 4467 Z= 0.128 Angle : 0.538 7.632 6102 Z= 0.264 Chirality : 0.041 0.200 683 Planarity : 0.004 0.046 737 Dihedral : 6.566 49.049 622 Min Nonbonded Distance : 2.559 Molprobity Statistics. All-atom Clashscore : 7.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 3.98 % Allowed : 18.58 % Favored : 77.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.01 (0.36), residues: 530 helix: 1.28 (0.26), residues: 387 sheet: None (None), residues: 0 loop : -0.94 (0.48), residues: 143 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 553 HIS 0.005 0.001 HIS A 613 PHE 0.016 0.001 PHE A 408 TYR 0.017 0.001 TYR A 590 ARG 0.007 0.001 ARG A 341 Details of bonding type rmsd link_NAG-ASN : bond 0.00722 ( 1) link_NAG-ASN : angle 2.49529 ( 3) hydrogen bonds : bond 0.03709 ( 267) hydrogen bonds : angle 4.36338 ( 786) SS BOND : bond 0.00035 ( 1) SS BOND : angle 1.46455 ( 2) covalent geometry : bond 0.00303 ( 4465) covalent geometry : angle 0.53454 ( 6097) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 78 time to evaluate : 0.488 Fit side-chains REVERT: A 329 PHE cc_start: 0.8456 (t80) cc_final: 0.7515 (m-10) REVERT: A 377 GLU cc_start: 0.8451 (OUTLIER) cc_final: 0.7719 (pm20) REVERT: A 382 GLU cc_start: 0.8884 (OUTLIER) cc_final: 0.8162 (mt-10) REVERT: A 421 MET cc_start: 0.8090 (ttm) cc_final: 0.7666 (mtp) REVERT: A 556 TRP cc_start: 0.7013 (m100) cc_final: 0.6666 (m-10) outliers start: 18 outliers final: 10 residues processed: 91 average time/residue: 0.1372 time to fit residues: 16.5998 Evaluate side-chains 89 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 77 time to evaluate : 0.429 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 186 THR Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 276 VAL Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 348 SER Chi-restraints excluded: chain A residue 361 ILE Chi-restraints excluded: chain A residue 377 GLU Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 453 THR Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain A residue 593 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 0 optimal weight: 8.9990 chunk 9 optimal weight: 0.6980 chunk 48 optimal weight: 0.8980 chunk 28 optimal weight: 0.7980 chunk 18 optimal weight: 0.0570 chunk 10 optimal weight: 1.9990 chunk 3 optimal weight: 0.7980 chunk 36 optimal weight: 0.9980 chunk 23 optimal weight: 0.7980 chunk 32 optimal weight: 0.6980 chunk 26 optimal weight: 0.8980 overall best weight: 0.6098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 234 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3702 r_free = 0.3702 target = 0.145194 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 24)----------------| | r_work = 0.3550 r_free = 0.3550 target = 0.131865 restraints weight = 5494.589| |-----------------------------------------------------------------------------| r_work (start): 0.3387 rms_B_bonded: 1.34 r_work: 0.3303 rms_B_bonded: 1.96 restraints_weight: 0.5000 r_work: 0.3194 rms_B_bonded: 3.38 restraints_weight: 0.2500 r_work (final): 0.3194 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8136 moved from start: 0.2643 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 4467 Z= 0.146 Angle : 0.551 7.127 6102 Z= 0.275 Chirality : 0.042 0.184 683 Planarity : 0.004 0.048 737 Dihedral : 6.276 44.214 622 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 7.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 3.76 % Allowed : 19.69 % Favored : 76.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.02 (0.36), residues: 530 helix: 1.25 (0.26), residues: 389 sheet: None (None), residues: 0 loop : -0.84 (0.50), residues: 141 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 128 HIS 0.005 0.001 HIS A 613 PHE 0.016 0.001 PHE A 408 TYR 0.021 0.001 TYR A 590 ARG 0.007 0.001 ARG A 607 Details of bonding type rmsd link_NAG-ASN : bond 0.00657 ( 1) link_NAG-ASN : angle 2.58178 ( 3) hydrogen bonds : bond 0.03871 ( 267) hydrogen bonds : angle 4.42433 ( 786) SS BOND : bond 0.00053 ( 1) SS BOND : angle 1.63280 ( 2) covalent geometry : bond 0.00349 ( 4465) covalent geometry : angle 0.54763 ( 6097) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 92 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 75 time to evaluate : 0.497 Fit side-chains REVERT: A 329 PHE cc_start: 0.8470 (t80) cc_final: 0.7500 (m-10) REVERT: A 377 GLU cc_start: 0.8453 (OUTLIER) cc_final: 0.7718 (pm20) REVERT: A 382 GLU cc_start: 0.8906 (OUTLIER) cc_final: 0.8170 (mt-10) REVERT: A 421 MET cc_start: 0.8121 (ttm) cc_final: 0.7639 (mtp) REVERT: A 556 TRP cc_start: 0.7034 (m100) cc_final: 0.6615 (m-10) outliers start: 17 outliers final: 11 residues processed: 86 average time/residue: 0.1399 time to fit residues: 16.0093 Evaluate side-chains 85 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 72 time to evaluate : 0.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 186 THR Chi-restraints excluded: chain A residue 232 LEU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 276 VAL Chi-restraints excluded: chain A residue 348 SER Chi-restraints excluded: chain A residue 361 ILE Chi-restraints excluded: chain A residue 377 GLU Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 453 THR Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 601 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 28 optimal weight: 0.6980 chunk 14 optimal weight: 0.0980 chunk 35 optimal weight: 1.9990 chunk 2 optimal weight: 1.9990 chunk 36 optimal weight: 0.1980 chunk 40 optimal weight: 0.9980 chunk 4 optimal weight: 0.5980 chunk 33 optimal weight: 1.9990 chunk 21 optimal weight: 0.8980 chunk 13 optimal weight: 0.5980 chunk 25 optimal weight: 0.9990 overall best weight: 0.4380 ------------------------------------------------------------------------------- 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 = 0.3766 r_free = 0.3766 target = 0.150788 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3620 r_free = 0.3620 target = 0.138157 restraints weight = 5365.068| |-----------------------------------------------------------------------------| r_work (start): 0.3418 rms_B_bonded: 1.24 r_work: 0.3340 rms_B_bonded: 1.81 restraints_weight: 0.5000 r_work: 0.3236 rms_B_bonded: 3.13 restraints_weight: 0.2500 r_work (final): 0.3236 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8094 moved from start: 0.2825 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 4467 Z= 0.123 Angle : 0.526 6.732 6102 Z= 0.262 Chirality : 0.041 0.165 683 Planarity : 0.005 0.083 737 Dihedral : 5.810 38.201 622 Min Nonbonded Distance : 2.561 Molprobity Statistics. All-atom Clashscore : 6.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 3.32 % Allowed : 21.02 % Favored : 75.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.24 (0.36), residues: 530 helix: 1.43 (0.27), residues: 383 sheet: None (None), residues: 0 loop : -0.73 (0.49), residues: 147 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 553 HIS 0.005 0.001 HIS A 613 PHE 0.015 0.001 PHE A 408 TYR 0.015 0.001 TYR A 590 ARG 0.011 0.001 ARG A 607 Details of bonding type rmsd link_NAG-ASN : bond 0.00638 ( 1) link_NAG-ASN : angle 2.55569 ( 3) hydrogen bonds : bond 0.03643 ( 267) hydrogen bonds : angle 4.35032 ( 786) SS BOND : bond 0.00029 ( 1) SS BOND : angle 1.41576 ( 2) covalent geometry : bond 0.00288 ( 4465) covalent geometry : angle 0.52225 ( 6097) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 90 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 75 time to evaluate : 0.483 Fit side-chains REVERT: A 329 PHE cc_start: 0.8405 (t80) cc_final: 0.7454 (m-10) REVERT: A 382 GLU cc_start: 0.8887 (OUTLIER) cc_final: 0.8178 (mt-10) REVERT: A 421 MET cc_start: 0.8131 (ttm) cc_final: 0.7544 (mtp) REVERT: A 556 TRP cc_start: 0.7000 (m100) cc_final: 0.6650 (m-10) outliers start: 15 outliers final: 11 residues processed: 84 average time/residue: 0.1383 time to fit residues: 15.3961 Evaluate side-chains 83 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 71 time to evaluate : 0.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 186 THR Chi-restraints excluded: chain A residue 232 LEU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 276 VAL Chi-restraints excluded: chain A residue 348 SER Chi-restraints excluded: chain A residue 361 ILE Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain A residue 592 ILE Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 601 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 1 optimal weight: 0.9990 chunk 23 optimal weight: 0.5980 chunk 45 optimal weight: 0.7980 chunk 11 optimal weight: 0.2980 chunk 29 optimal weight: 0.8980 chunk 4 optimal weight: 0.5980 chunk 13 optimal weight: 0.5980 chunk 38 optimal weight: 0.9980 chunk 19 optimal weight: 0.9980 chunk 7 optimal weight: 0.9990 chunk 49 optimal weight: 0.4980 overall best weight: 0.5180 ------------------------------------------------------------------------------- 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 = 0.3756 r_free = 0.3756 target = 0.149960 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3606 r_free = 0.3606 target = 0.136923 restraints weight = 5519.906| |-----------------------------------------------------------------------------| r_work (start): 0.3363 rms_B_bonded: 1.29 r_work: 0.3285 rms_B_bonded: 1.84 restraints_weight: 0.5000 r_work: 0.3178 rms_B_bonded: 3.21 restraints_weight: 0.2500 r_work (final): 0.3178 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8091 moved from start: 0.2794 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 4467 Z= 0.133 Angle : 0.535 6.812 6102 Z= 0.269 Chirality : 0.041 0.158 683 Planarity : 0.005 0.087 737 Dihedral : 5.631 36.270 622 Min Nonbonded Distance : 2.554 Molprobity Statistics. All-atom Clashscore : 7.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Rotamer: Outliers : 3.54 % Allowed : 21.46 % Favored : 75.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.22 (0.36), residues: 530 helix: 1.41 (0.26), residues: 383 sheet: None (None), residues: 0 loop : -0.70 (0.49), residues: 147 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 553 HIS 0.002 0.001 HIS A 178 PHE 0.016 0.001 PHE A 408 TYR 0.016 0.001 TYR A 84 ARG 0.013 0.001 ARG A 607 Details of bonding type rmsd link_NAG-ASN : bond 0.00623 ( 1) link_NAG-ASN : angle 2.46568 ( 3) hydrogen bonds : bond 0.03725 ( 267) hydrogen bonds : angle 4.37366 ( 786) SS BOND : bond 0.00040 ( 1) SS BOND : angle 1.51973 ( 2) covalent geometry : bond 0.00317 ( 4465) covalent geometry : angle 0.53217 ( 6097) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 89 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 73 time to evaluate : 0.467 Fit side-chains REVERT: A 101 PHE cc_start: 0.8545 (OUTLIER) cc_final: 0.7738 (t80) REVERT: A 329 PHE cc_start: 0.8395 (t80) cc_final: 0.7410 (m-10) REVERT: A 377 GLU cc_start: 0.8449 (OUTLIER) cc_final: 0.7704 (pm20) REVERT: A 382 GLU cc_start: 0.8881 (OUTLIER) cc_final: 0.8170 (mt-10) REVERT: A 421 MET cc_start: 0.8057 (ttm) cc_final: 0.7515 (mtp) REVERT: A 556 TRP cc_start: 0.7018 (m100) cc_final: 0.6644 (m-10) outliers start: 16 outliers final: 13 residues processed: 83 average time/residue: 0.1322 time to fit residues: 14.6130 Evaluate side-chains 85 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 69 time to evaluate : 0.477 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 101 PHE Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 186 THR Chi-restraints excluded: chain A residue 232 LEU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 276 VAL Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 348 SER Chi-restraints excluded: chain A residue 361 ILE Chi-restraints excluded: chain A residue 377 GLU Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 453 THR Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain A residue 592 ILE Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 601 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 8 optimal weight: 0.9990 chunk 48 optimal weight: 0.9980 chunk 38 optimal weight: 0.5980 chunk 20 optimal weight: 0.0670 chunk 40 optimal weight: 0.8980 chunk 16 optimal weight: 0.5980 chunk 0 optimal weight: 7.9990 chunk 52 optimal weight: 2.9990 chunk 23 optimal weight: 0.5980 chunk 43 optimal weight: 0.2980 chunk 44 optimal weight: 0.7980 overall best weight: 0.4318 ------------------------------------------------------------------------------- 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 = 0.3598 r_free = 0.3598 target = 0.139269 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3436 r_free = 0.3436 target = 0.124579 restraints weight = 5517.914| |-----------------------------------------------------------------------------| r_work (start): 0.3321 rms_B_bonded: 1.43 r_work: 0.3234 rms_B_bonded: 2.07 restraints_weight: 0.5000 r_work: 0.3120 rms_B_bonded: 3.57 restraints_weight: 0.2500 r_work (final): 0.3120 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8051 moved from start: 0.2918 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 4467 Z= 0.125 Angle : 0.530 6.674 6102 Z= 0.268 Chirality : 0.041 0.153 683 Planarity : 0.005 0.094 737 Dihedral : 5.311 33.051 622 Min Nonbonded Distance : 2.556 Molprobity Statistics. All-atom Clashscore : 6.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Rotamer: Outliers : 3.32 % Allowed : 21.46 % Favored : 75.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.31 (0.36), residues: 530 helix: 1.46 (0.27), residues: 383 sheet: None (None), residues: 0 loop : -0.63 (0.49), residues: 147 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 553 HIS 0.002 0.001 HIS A 178 PHE 0.015 0.001 PHE A 408 TYR 0.022 0.001 TYR A 590 ARG 0.014 0.001 ARG A 607 Details of bonding type rmsd link_NAG-ASN : bond 0.00626 ( 1) link_NAG-ASN : angle 2.26103 ( 3) hydrogen bonds : bond 0.03657 ( 267) hydrogen bonds : angle 4.35150 ( 786) SS BOND : bond 0.00038 ( 1) SS BOND : angle 1.36934 ( 2) covalent geometry : bond 0.00291 ( 4465) covalent geometry : angle 0.52768 ( 6097) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1060 Ramachandran restraints generated. 530 Oldfield, 0 Emsley, 530 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 87 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 72 time to evaluate : 0.455 Fit side-chains REVERT: A 101 PHE cc_start: 0.8527 (OUTLIER) cc_final: 0.7705 (t80) REVERT: A 329 PHE cc_start: 0.8372 (t80) cc_final: 0.7317 (m-10) REVERT: A 377 GLU cc_start: 0.8490 (OUTLIER) cc_final: 0.7734 (pm20) REVERT: A 382 GLU cc_start: 0.8878 (OUTLIER) cc_final: 0.8362 (mt-10) REVERT: A 421 MET cc_start: 0.8139 (ttm) cc_final: 0.7491 (mtp) REVERT: A 556 TRP cc_start: 0.7020 (m100) cc_final: 0.6624 (m-10) outliers start: 15 outliers final: 12 residues processed: 81 average time/residue: 0.1462 time to fit residues: 15.8089 Evaluate side-chains 85 residues out of total 452 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 70 time to evaluate : 0.573 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 101 PHE Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 186 THR Chi-restraints excluded: chain A residue 232 LEU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 276 VAL Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 348 SER Chi-restraints excluded: chain A residue 361 ILE Chi-restraints excluded: chain A residue 377 GLU Chi-restraints excluded: chain A residue 382 GLU Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain A residue 592 ILE Chi-restraints excluded: chain A residue 593 THR Chi-restraints excluded: chain A residue 601 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 7 optimal weight: 1.9990 chunk 9 optimal weight: 0.6980 chunk 47 optimal weight: 0.8980 chunk 16 optimal weight: 0.7980 chunk 23 optimal weight: 0.5980 chunk 52 optimal weight: 1.9990 chunk 30 optimal weight: 0.6980 chunk 42 optimal weight: 0.8980 chunk 38 optimal weight: 1.9990 chunk 26 optimal weight: 0.5980 chunk 4 optimal weight: 0.5980 overall best weight: 0.6380 ------------------------------------------------------------------------------- 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 = 0.3748 r_free = 0.3748 target = 0.149263 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3597 r_free = 0.3597 target = 0.136120 restraints weight = 5478.011| |-----------------------------------------------------------------------------| r_work (start): 0.3396 rms_B_bonded: 1.27 r_work: 0.3315 rms_B_bonded: 1.87 restraints_weight: 0.5000 r_work: 0.3209 rms_B_bonded: 3.22 restraints_weight: 0.2500 r_work (final): 0.3209 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8140 moved from start: 0.2840 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 4467 Z= 0.150 Angle : 0.543 7.047 6102 Z= 0.275 Chirality : 0.042 0.153 683 Planarity : 0.005 0.094 737 Dihedral : 5.264 30.393 622 Min Nonbonded Distance : 2.559 Molprobity Statistics. All-atom Clashscore : 6.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 3.98 % Allowed : 20.80 % Favored : 75.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.17 (0.36), residues: 530 helix: 1.35 (0.26), residues: 385 sheet: None (None), residues: 0 loop : -0.68 (0.49), residues: 145 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 128 HIS 0.003 0.001 HIS A 613 PHE 0.016 0.001 PHE A 408 TYR 0.018 0.002 TYR A 590 ARG 0.014 0.001 ARG A 607 Details of bonding type rmsd link_NAG-ASN : bond 0.00589 ( 1) link_NAG-ASN : angle 2.12388 ( 3) hydrogen bonds : bond 0.03855 ( 267) hydrogen bonds : angle 4.43280 ( 786) SS BOND : bond 0.00026 ( 1) SS BOND : angle 1.64446 ( 2) covalent geometry : bond 0.00361 ( 4465) covalent geometry : angle 0.54066 ( 6097) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2330.25 seconds wall clock time: 41 minutes 15.62 seconds (2475.62 seconds total)