Starting phenix.real_space_refine on Mon Feb 10 20:29:17 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7uhb_26511/02_2025/7uhb_26511.cif Found real_map, /net/cci-nas-00/data/ceres_data/7uhb_26511/02_2025/7uhb_26511.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7uhb_26511/02_2025/7uhb_26511.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7uhb_26511/02_2025/7uhb_26511.map" model { file = "/net/cci-nas-00/data/ceres_data/7uhb_26511/02_2025/7uhb_26511.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7uhb_26511/02_2025/7uhb_26511.cif" } resolution = 3.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.002 sd= 0.069 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: 4 Type Number sf(0) Gaussians S 11 5.16 5 C 1373 2.51 5 N 358 2.21 5 O 399 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 20 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 2141 Number of models: 1 Model: "" Number of chains: 3 Chain: "C" Number of atoms: 1510 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1510 Classifications: {'peptide': 195} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 11, 'TRANS': 183} Unresolved non-hydrogen bonds: 34 Unresolved non-hydrogen angles: 43 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 1, 'HIS:plan': 1, 'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 20 Chain: "K" Number of atoms: 593 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 593 Classifications: {'peptide': 75} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'TRANS': 74} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 55 Unresolved non-hydrogen dihedrals: 35 Planarities with less than four sites: {'GLU:plan': 8, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 40 Chain: "A" Number of atoms: 38 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 38 Unusual residues: {'FUC': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Time building chain proxies: 2.58, per 1000 atoms: 1.21 Number of scatterers: 2141 At special positions: 0 Unit cell: (57, 57, 77, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 11 16.00 O 399 8.00 N 358 7.00 C 1373 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.08 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.04 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.04 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 BETA1-4 " NAG A 1 " - " NAG A 2 " BETA1-6 " NAG A 1 " - " FUC A 3 " ~> Even though FUC is an alpha isomer, a beta linkage is required... NAG-ASN " NAG A 1 " - " ASN C 343 " Time building additional restraints: 0.62 Conformation dependent library (CDL) restraints added in 266.3 milliseconds 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 508 Finding SS restraints... Secondary structure from input PDB file: 10 helices and 4 sheets defined 37.4% alpha, 14.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.21 Creating SS restraints... Processing helix chain 'C' and resid 337 through 341 Processing helix chain 'C' and resid 349 through 353 removed outlier: 3.874A pdb=" N TRP C 353 " --> pdb=" O VAL C 350 " (cutoff:3.500A) Processing helix chain 'C' and resid 386 through 389 Processing helix chain 'C' and resid 405 through 410 removed outlier: 4.387A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 422 Processing helix chain 'C' and resid 502 through 505 Processing helix chain 'K' and resid 2 through 20 removed outlier: 3.780A pdb=" N VAL K 9 " --> pdb=" O GLN K 5 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 23 No H-bonds generated for 'chain 'K' and resid 21 through 23' Processing helix chain 'K' and resid 26 through 49 removed outlier: 4.041A pdb=" N LEU K 44 " --> pdb=" O THR K 40 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ILE K 47 " --> pdb=" O MET K 43 " (cutoff:3.500A) Processing helix chain 'K' and resid 51 through 74 removed outlier: 3.624A pdb=" N GLU K 71 " --> pdb=" O GLU K 67 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU K 72 " --> pdb=" O HIS K 68 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'C' and resid 354 through 358 Processing sheet with id=AA2, first strand: chain 'C' and resid 391 through 392 Processing sheet with id=AA3, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AA4, first strand: chain 'C' and resid 473 through 474 94 hydrogen bonds defined for protein. 243 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: 0.51 Time building geometry restraints manager: 0.70 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 461 1.33 - 1.45: 585 1.45 - 1.58: 1133 1.58 - 1.71: 0 1.71 - 1.84: 14 Bond restraints: 2193 Sorted by residual: bond pdb=" C5 NAG A 2 " pdb=" O5 NAG A 2 " ideal model delta sigma weight residual 1.413 1.471 -0.058 2.00e-02 2.50e+03 8.51e+00 bond pdb=" CA CYS C 336 " pdb=" C CYS C 336 " ideal model delta sigma weight residual 1.528 1.497 0.030 1.08e-02 8.57e+03 7.78e+00 bond pdb=" C5 FUC A 3 " pdb=" O5 FUC A 3 " ideal model delta sigma weight residual 1.423 1.476 -0.053 2.00e-02 2.50e+03 7.02e+00 bond pdb=" CG ASP K 11 " pdb=" OD1 ASP K 11 " ideal model delta sigma weight residual 1.249 1.199 0.050 1.90e-02 2.77e+03 6.98e+00 bond pdb=" CA LYS K 48 " pdb=" C LYS K 48 " ideal model delta sigma weight residual 1.523 1.558 -0.035 1.35e-02 5.49e+03 6.70e+00 ... (remaining 2188 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.61: 2925 3.61 - 7.22: 49 7.22 - 10.83: 6 10.83 - 14.43: 2 14.43 - 18.04: 2 Bond angle restraints: 2984 Sorted by residual: angle pdb=" N ASN C 388 " pdb=" CA ASN C 388 " pdb=" C ASN C 388 " ideal model delta sigma weight residual 113.01 126.98 -13.97 1.20e+00 6.94e-01 1.36e+02 angle pdb=" C LEU C 387 " pdb=" CA LEU C 387 " pdb=" CB LEU C 387 " ideal model delta sigma weight residual 110.68 128.72 -18.04 1.70e+00 3.46e-01 1.13e+02 angle pdb=" N ASN C 388 " pdb=" CA ASN C 388 " pdb=" CB ASN C 388 " ideal model delta sigma weight residual 110.39 93.68 16.71 1.75e+00 3.27e-01 9.12e+01 angle pdb=" N LYS K 48 " pdb=" CA LYS K 48 " pdb=" C LYS K 48 " ideal model delta sigma weight residual 111.82 121.75 -9.93 1.16e+00 7.43e-01 7.33e+01 angle pdb=" N SER K 49 " pdb=" CA SER K 49 " pdb=" C SER K 49 " ideal model delta sigma weight residual 110.35 120.84 -10.49 1.38e+00 5.25e-01 5.77e+01 ... (remaining 2979 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.63: 1271 16.63 - 33.25: 52 33.25 - 49.88: 8 49.88 - 66.51: 1 66.51 - 83.14: 2 Dihedral angle restraints: 1334 sinusoidal: 542 harmonic: 792 Sorted by residual: dihedral pdb=" C LYS K 48 " pdb=" N LYS K 48 " pdb=" CA LYS K 48 " pdb=" CB LYS K 48 " ideal model delta harmonic sigma weight residual -122.60 -156.03 33.43 0 2.50e+00 1.60e-01 1.79e+02 dihedral pdb=" C LEU C 387 " pdb=" N LEU C 387 " pdb=" CA LEU C 387 " pdb=" CB LEU C 387 " ideal model delta harmonic sigma weight residual -122.60 -153.09 30.49 0 2.50e+00 1.60e-01 1.49e+02 dihedral pdb=" N LYS K 48 " pdb=" C LYS K 48 " pdb=" CA LYS K 48 " pdb=" CB LYS K 48 " ideal model delta harmonic sigma weight residual 122.80 152.94 -30.14 0 2.50e+00 1.60e-01 1.45e+02 ... (remaining 1331 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.275: 331 0.275 - 0.550: 1 0.550 - 0.825: 0 0.825 - 1.100: 0 1.100 - 1.375: 2 Chirality restraints: 334 Sorted by residual: chirality pdb=" C1 NAG A 2 " pdb=" O4 NAG A 1 " pdb=" C2 NAG A 2 " pdb=" O5 NAG A 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.58 0.18 2.00e-02 2.50e+03 8.04e+01 chirality pdb=" CA LYS K 48 " pdb=" N LYS K 48 " pdb=" C LYS K 48 " pdb=" CB LYS K 48 " both_signs ideal model delta sigma weight residual False 2.51 1.14 1.38 2.00e-01 2.50e+01 4.73e+01 chirality pdb=" CA LEU C 387 " pdb=" N LEU C 387 " pdb=" C LEU C 387 " pdb=" CB LEU C 387 " both_signs ideal model delta sigma weight residual False 2.51 1.32 1.19 2.00e-01 2.50e+01 3.56e+01 ... (remaining 331 not shown) Planarity restraints: 385 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR C 495 " 0.034 2.00e-02 2.50e+03 1.74e-02 6.07e+00 pdb=" CG TYR C 495 " -0.015 2.00e-02 2.50e+03 pdb=" CD1 TYR C 495 " -0.014 2.00e-02 2.50e+03 pdb=" CD2 TYR C 495 " -0.015 2.00e-02 2.50e+03 pdb=" CE1 TYR C 495 " -0.007 2.00e-02 2.50e+03 pdb=" CE2 TYR C 495 " -0.006 2.00e-02 2.50e+03 pdb=" CZ TYR C 495 " 0.000 2.00e-02 2.50e+03 pdb=" OH TYR C 495 " 0.023 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR C 505 " 0.024 2.00e-02 2.50e+03 1.26e-02 3.16e+00 pdb=" CG TYR C 505 " -0.012 2.00e-02 2.50e+03 pdb=" CD1 TYR C 505 " -0.008 2.00e-02 2.50e+03 pdb=" CD2 TYR C 505 " -0.012 2.00e-02 2.50e+03 pdb=" CE1 TYR C 505 " -0.006 2.00e-02 2.50e+03 pdb=" CE2 TYR C 505 " -0.002 2.00e-02 2.50e+03 pdb=" CZ TYR C 505 " -0.003 2.00e-02 2.50e+03 pdb=" OH TYR C 505 " 0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA TYR C 505 " -0.007 2.00e-02 2.50e+03 1.44e-02 2.07e+00 pdb=" C TYR C 505 " 0.025 2.00e-02 2.50e+03 pdb=" O TYR C 505 " -0.009 2.00e-02 2.50e+03 pdb=" N GLN C 506 " -0.008 2.00e-02 2.50e+03 ... (remaining 382 not shown) Histogram of nonbonded interaction distances: 2.56 - 3.03: 1220 3.03 - 3.50: 1963 3.50 - 3.96: 3487 3.96 - 4.43: 4061 4.43 - 4.90: 6324 Nonbonded interactions: 17055 Sorted by model distance: nonbonded pdb=" N ASN C 334 " pdb=" OD1 ASN C 334 " model vdw 2.562 3.120 nonbonded pdb=" N ASN C 370 " pdb=" N SER C 371 " model vdw 2.580 2.560 nonbonded pdb=" N SER C 373 " pdb=" N PHE C 374 " model vdw 2.585 2.560 nonbonded pdb=" N LYS C 386 " pdb=" N LEU C 387 " model vdw 2.598 2.560 nonbonded pdb=" N ASP C 428 " pdb=" OD1 ASP C 428 " model vdw 2.599 3.120 ... (remaining 17050 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: 2.800 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: 0.080 Check model and map are aligned: 0.020 Set scattering table: 0.020 Process input model: 11.270 Find NCS groups from input model: 0.020 Set up NCS constraints: 0.010 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:12.050 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.270 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5150 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 : 0.011 0.058 2193 Z= 0.738 Angle : 1.364 18.043 2984 Z= 0.924 Chirality : 0.123 1.375 334 Planarity : 0.005 0.017 384 Dihedral : 9.643 83.136 814 Min Nonbonded Distance : 2.562 Molprobity Statistics. All-atom Clashscore : 5.08 Ramachandran Plot: Outliers : 0.38 % Allowed : 3.01 % Favored : 96.62 % Rotamer: Outliers : 1.42 % Allowed : 1.42 % Favored : 97.16 % Cbeta Deviations : 1.18 % 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: -0.52 (0.47), residues: 266 helix: -1.36 (0.48), residues: 93 sheet: 1.09 (0.73), residues: 49 loop : 0.06 (0.49), residues: 124 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.004 TRP C 353 HIS 0.003 0.001 HIS K 8 PHE 0.014 0.003 PHE C 392 TYR 0.034 0.005 TYR C 495 ARG 0.001 0.000 ARG C 509 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 53 time to evaluate : 0.225 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 3 outliers final: 0 residues processed: 55 average time/residue: 1.2208 time to fit residues: 68.4784 Evaluate side-chains 36 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 36 time to evaluate : 0.221 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 21 optimal weight: 0.1980 chunk 19 optimal weight: 0.9980 chunk 10 optimal weight: 0.6980 chunk 6 optimal weight: 0.5980 chunk 13 optimal weight: 0.8980 chunk 20 optimal weight: 0.5980 chunk 7 optimal weight: 0.4980 chunk 12 optimal weight: 0.0770 chunk 15 optimal weight: 0.5980 chunk 23 optimal weight: 0.1980 chunk 16 optimal weight: 0.5980 overall best weight: 0.3138 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 5 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3720 r_free = 0.3720 target = 0.155727 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3444 r_free = 0.3444 target = 0.130802 restraints weight = 2383.657| |-----------------------------------------------------------------------------| r_work (start): 0.3402 rms_B_bonded: 1.91 r_work: 0.3263 rms_B_bonded: 2.71 restraints_weight: 0.5000 r_work: 0.3105 rms_B_bonded: 4.59 restraints_weight: 0.2500 r_work (final): 0.3105 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7411 moved from start: 0.6114 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 2193 Z= 0.328 Angle : 0.803 8.993 2984 Z= 0.409 Chirality : 0.049 0.156 334 Planarity : 0.007 0.057 384 Dihedral : 5.123 18.016 356 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 8.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.38 % Favored : 96.62 % Rotamer: Outliers : 2.84 % Allowed : 9.95 % Favored : 87.20 % 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: -0.33 (0.48), residues: 266 helix: -0.78 (0.53), residues: 92 sheet: 1.37 (0.74), residues: 46 loop : -0.25 (0.48), residues: 128 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP C 436 HIS 0.009 0.003 HIS K 18 PHE 0.015 0.003 PHE C 338 TYR 0.032 0.003 TYR C 495 ARG 0.008 0.001 ARG K 74 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 43 time to evaluate : 0.230 Fit side-chains revert: symmetry clash REVERT: C 356 LYS cc_start: 0.7912 (OUTLIER) cc_final: 0.7585 (ptmt) REVERT: C 391 CYS cc_start: 0.7419 (m) cc_final: 0.7139 (m) REVERT: C 442 ASP cc_start: 0.7714 (m-30) cc_final: 0.7313 (m-30) REVERT: K 45 GLU cc_start: 0.6704 (mt-10) cc_final: 0.6221 (mm-30) REVERT: K 46 LEU cc_start: 0.6751 (OUTLIER) cc_final: 0.6531 (tt) outliers start: 6 outliers final: 0 residues processed: 44 average time/residue: 1.4485 time to fit residues: 64.9059 Evaluate side-chains 38 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 36 time to evaluate : 0.222 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 356 LYS Chi-restraints excluded: chain K residue 46 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 13 optimal weight: 0.9990 chunk 6 optimal weight: 0.9990 chunk 2 optimal weight: 0.0770 chunk 11 optimal weight: 0.8980 chunk 16 optimal weight: 0.7980 chunk 14 optimal weight: 0.5980 chunk 1 optimal weight: 0.6980 chunk 9 optimal weight: 0.6980 chunk 24 optimal weight: 0.8980 chunk 4 optimal weight: 0.0980 chunk 7 optimal weight: 0.0870 overall best weight: 0.3116 ------------------------------------------------------------------------------- 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 = 0.3645 r_free = 0.3645 target = 0.149854 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3356 r_free = 0.3356 target = 0.124816 restraints weight = 2304.712| |-----------------------------------------------------------------------------| r_work (start): 0.3285 rms_B_bonded: 1.79 r_work: 0.3143 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.2984 rms_B_bonded: 4.28 restraints_weight: 0.2500 r_work (final): 0.2984 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7865 moved from start: 0.7940 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 2193 Z= 0.246 Angle : 0.601 7.163 2984 Z= 0.318 Chirality : 0.043 0.155 334 Planarity : 0.005 0.032 384 Dihedral : 4.445 17.061 356 Min Nonbonded Distance : 2.616 Molprobity Statistics. All-atom Clashscore : 5.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.76 % Favored : 96.24 % Rotamer: Outliers : 4.74 % Allowed : 14.22 % Favored : 81.04 % 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: 0.75 (0.50), residues: 266 helix: 0.73 (0.57), residues: 86 sheet: 1.32 (0.73), residues: 48 loop : 0.14 (0.51), residues: 132 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 353 HIS 0.004 0.001 HIS K 18 PHE 0.008 0.001 PHE C 338 TYR 0.024 0.002 TYR C 495 ARG 0.008 0.001 ARG C 466 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 41 time to evaluate : 0.265 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 356 LYS cc_start: 0.8618 (OUTLIER) cc_final: 0.8339 (tttt) REVERT: C 406 GLU cc_start: 0.8486 (OUTLIER) cc_final: 0.7846 (mm-30) REVERT: C 474 GLN cc_start: 0.8537 (tt0) cc_final: 0.8142 (tt0) REVERT: K 7 MET cc_start: 0.8058 (mmm) cc_final: 0.7774 (tpp) REVERT: K 43 MET cc_start: 0.7965 (OUTLIER) cc_final: 0.7327 (mmt) REVERT: K 45 GLU cc_start: 0.7223 (mt-10) cc_final: 0.6476 (mp0) REVERT: K 63 ARG cc_start: 0.7287 (tpp-160) cc_final: 0.6905 (mtt-85) outliers start: 10 outliers final: 2 residues processed: 44 average time/residue: 1.4387 time to fit residues: 64.5483 Evaluate side-chains 41 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 36 time to evaluate : 0.266 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 356 LYS Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 406 GLU Chi-restraints excluded: chain K residue 43 MET Chi-restraints excluded: chain K residue 46 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 5 optimal weight: 0.0670 chunk 15 optimal weight: 0.0000 chunk 20 optimal weight: 0.9980 chunk 10 optimal weight: 0.7980 chunk 8 optimal weight: 0.9990 chunk 11 optimal weight: 0.7980 chunk 18 optimal weight: 0.4980 chunk 1 optimal weight: 0.5980 chunk 24 optimal weight: 0.0010 chunk 17 optimal weight: 0.7980 chunk 14 optimal weight: 0.0870 overall best weight: 0.1306 ------------------------------------------------------------------------------- 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 = 0.3695 r_free = 0.3695 target = 0.153547 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3383 r_free = 0.3383 target = 0.126779 restraints weight = 2270.418| |-----------------------------------------------------------------------------| r_work (start): 0.3250 rms_B_bonded: 1.93 r_work: 0.3108 rms_B_bonded: 2.68 restraints_weight: 0.5000 r_work: 0.2951 rms_B_bonded: 4.45 restraints_weight: 0.2500 r_work (final): 0.2951 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7852 moved from start: 0.8377 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 2193 Z= 0.141 Angle : 0.472 6.007 2984 Z= 0.257 Chirality : 0.040 0.148 334 Planarity : 0.004 0.038 384 Dihedral : 4.356 21.651 356 Min Nonbonded Distance : 2.516 Molprobity Statistics. All-atom Clashscore : 6.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.63 % Favored : 97.37 % Rotamer: Outliers : 5.69 % Allowed : 13.74 % Favored : 80.57 % 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: 0.69 (0.49), residues: 266 helix: 0.62 (0.55), residues: 94 sheet: 1.29 (0.72), residues: 48 loop : 0.13 (0.50), residues: 124 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP C 436 HIS 0.002 0.001 HIS K 18 PHE 0.005 0.001 PHE C 486 TYR 0.012 0.001 TYR C 495 ARG 0.001 0.000 ARG C 355 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 39 time to evaluate : 0.241 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 356 LYS cc_start: 0.8508 (OUTLIER) cc_final: 0.8308 (ptmt) REVERT: C 406 GLU cc_start: 0.8520 (OUTLIER) cc_final: 0.7880 (mm-30) REVERT: K 7 MET cc_start: 0.8117 (mmm) cc_final: 0.7669 (tpp) REVERT: K 45 GLU cc_start: 0.7323 (mt-10) cc_final: 0.6429 (mp0) REVERT: K 63 ARG cc_start: 0.7262 (tpp-160) cc_final: 0.6836 (mtt-85) outliers start: 12 outliers final: 1 residues processed: 44 average time/residue: 1.3258 time to fit residues: 59.5617 Evaluate side-chains 39 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 36 time to evaluate : 0.246 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 356 LYS Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 406 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 17 optimal weight: 0.5980 chunk 6 optimal weight: 0.9990 chunk 0 optimal weight: 0.9990 chunk 21 optimal weight: 0.8980 chunk 14 optimal weight: 0.9980 chunk 22 optimal weight: 0.9980 chunk 8 optimal weight: 0.5980 chunk 13 optimal weight: 0.0170 chunk 23 optimal weight: 0.6980 chunk 15 optimal weight: 0.5980 chunk 24 optimal weight: 0.9990 overall best weight: 0.5018 ------------------------------------------------------------------------------- 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 = 0.3512 r_free = 0.3512 target = 0.138121 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3144 r_free = 0.3144 target = 0.108723 restraints weight = 2387.582| |-----------------------------------------------------------------------------| r_work (start): 0.3122 rms_B_bonded: 2.05 r_work: 0.2979 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.2815 rms_B_bonded: 4.64 restraints_weight: 0.2500 r_work (final): 0.2815 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8055 moved from start: 1.0012 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.036 2193 Z= 0.315 Angle : 0.631 8.558 2984 Z= 0.321 Chirality : 0.045 0.201 334 Planarity : 0.005 0.046 384 Dihedral : 4.888 20.505 356 Min Nonbonded Distance : 2.518 Molprobity Statistics. All-atom Clashscore : 5.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.76 % Favored : 96.24 % Rotamer: Outliers : 5.21 % Allowed : 14.69 % Favored : 80.09 % 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: 0.58 (0.49), residues: 266 helix: 0.86 (0.55), residues: 86 sheet: 1.20 (0.77), residues: 49 loop : -0.19 (0.49), residues: 131 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP C 353 HIS 0.006 0.002 HIS K 18 PHE 0.011 0.002 PHE C 338 TYR 0.019 0.002 TYR C 495 ARG 0.004 0.001 ARG C 355 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 45 time to evaluate : 0.258 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 406 GLU cc_start: 0.8768 (OUTLIER) cc_final: 0.8121 (mm-30) REVERT: C 474 GLN cc_start: 0.8674 (tt0) cc_final: 0.8286 (tt0) REVERT: K 45 GLU cc_start: 0.7208 (mt-10) cc_final: 0.6384 (mp0) REVERT: K 63 ARG cc_start: 0.7716 (tpp-160) cc_final: 0.7308 (mtt-85) REVERT: K 70 GLU cc_start: 0.8026 (mt-10) cc_final: 0.7603 (mt-10) outliers start: 11 outliers final: 5 residues processed: 52 average time/residue: 1.3186 time to fit residues: 69.9514 Evaluate side-chains 47 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 41 time to evaluate : 0.241 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 406 GLU Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 514 SER Chi-restraints excluded: chain C residue 523 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 10 optimal weight: 0.9980 chunk 3 optimal weight: 0.9990 chunk 19 optimal weight: 0.9990 chunk 8 optimal weight: 0.7980 chunk 2 optimal weight: 0.5980 chunk 21 optimal weight: 0.1980 chunk 5 optimal weight: 0.4980 chunk 18 optimal weight: 0.6980 chunk 15 optimal weight: 0.9980 chunk 0 optimal weight: 0.9990 chunk 24 optimal weight: 1.9990 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 12 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3486 r_free = 0.3486 target = 0.135684 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3137 r_free = 0.3137 target = 0.107887 restraints weight = 2406.562| |-----------------------------------------------------------------------------| r_work (start): 0.3141 rms_B_bonded: 1.91 r_work: 0.2995 rms_B_bonded: 2.69 restraints_weight: 0.5000 r_work: 0.2832 rms_B_bonded: 4.47 restraints_weight: 0.2500 r_work (final): 0.2832 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8124 moved from start: 1.0498 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.042 2193 Z= 0.321 Angle : 0.575 7.170 2984 Z= 0.309 Chirality : 0.045 0.197 334 Planarity : 0.004 0.044 384 Dihedral : 4.861 22.539 356 Min Nonbonded Distance : 2.517 Molprobity Statistics. All-atom Clashscore : 6.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.63 % Favored : 97.37 % Rotamer: Outliers : 4.27 % Allowed : 17.54 % Favored : 78.20 % 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: 0.49 (0.49), residues: 266 helix: 0.67 (0.55), residues: 88 sheet: 0.95 (0.76), residues: 49 loop : -0.06 (0.49), residues: 129 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP C 353 HIS 0.004 0.001 HIS K 18 PHE 0.008 0.002 PHE C 338 TYR 0.019 0.002 TYR C 495 ARG 0.004 0.001 ARG C 408 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 54 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 45 time to evaluate : 0.229 Fit side-chains revert: symmetry clash REVERT: C 356 LYS cc_start: 0.8733 (OUTLIER) cc_final: 0.8531 (ptmt) REVERT: C 406 GLU cc_start: 0.8894 (OUTLIER) cc_final: 0.8251 (mm-30) REVERT: K 45 GLU cc_start: 0.7273 (mt-10) cc_final: 0.6489 (mp0) REVERT: K 63 ARG cc_start: 0.7725 (tpp-160) cc_final: 0.7487 (mtt-85) REVERT: K 70 GLU cc_start: 0.8168 (mt-10) cc_final: 0.7783 (mm-30) outliers start: 9 outliers final: 7 residues processed: 48 average time/residue: 1.3374 time to fit residues: 65.4197 Evaluate side-chains 51 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 42 time to evaluate : 0.245 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 356 LYS Chi-restraints excluded: chain C residue 357 ARG Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 398 ASP Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 406 GLU Chi-restraints excluded: chain C residue 514 SER Chi-restraints excluded: chain C residue 523 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 19 optimal weight: 0.7980 chunk 14 optimal weight: 0.8980 chunk 8 optimal weight: 0.4980 chunk 22 optimal weight: 0.4980 chunk 15 optimal weight: 0.1980 chunk 0 optimal weight: 0.9990 chunk 11 optimal weight: 0.9980 chunk 20 optimal weight: 0.5980 chunk 10 optimal weight: 0.5980 chunk 4 optimal weight: 0.6980 chunk 12 optimal weight: 0.4980 overall best weight: 0.4580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 12 GLN ** K 68 HIS ** 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 = 0.3463 r_free = 0.3463 target = 0.134524 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3135 r_free = 0.3135 target = 0.107719 restraints weight = 2461.862| |-----------------------------------------------------------------------------| r_work (start): 0.3140 rms_B_bonded: 1.84 r_work: 0.2994 rms_B_bonded: 2.63 restraints_weight: 0.5000 r_work: 0.2831 rms_B_bonded: 4.34 restraints_weight: 0.2500 r_work (final): 0.2831 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8123 moved from start: 1.0672 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 2193 Z= 0.280 Angle : 0.569 6.973 2984 Z= 0.307 Chirality : 0.044 0.183 334 Planarity : 0.004 0.044 384 Dihedral : 4.798 22.257 356 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 6.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Rotamer: Outliers : 3.79 % Allowed : 18.01 % Favored : 78.20 % 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: 0.52 (0.49), residues: 266 helix: 0.87 (0.55), residues: 88 sheet: 0.67 (0.72), residues: 49 loop : -0.05 (0.50), residues: 129 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP C 353 HIS 0.002 0.001 HIS K 18 PHE 0.007 0.001 PHE C 377 TYR 0.017 0.002 TYR C 495 ARG 0.003 0.001 ARG C 408 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 40 time to evaluate : 0.243 Fit side-chains revert: symmetry clash REVERT: C 406 GLU cc_start: 0.8862 (OUTLIER) cc_final: 0.8239 (mm-30) REVERT: K 45 GLU cc_start: 0.7259 (mt-10) cc_final: 0.6605 (mp0) REVERT: K 63 ARG cc_start: 0.7772 (tpp-160) cc_final: 0.7558 (mtt-85) REVERT: K 70 GLU cc_start: 0.8176 (mt-10) cc_final: 0.7841 (mm-30) outliers start: 8 outliers final: 5 residues processed: 43 average time/residue: 1.3654 time to fit residues: 59.8589 Evaluate side-chains 44 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 38 time to evaluate : 0.238 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 406 GLU Chi-restraints excluded: chain C residue 514 SER Chi-restraints excluded: chain C residue 523 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 1 optimal weight: 0.8980 chunk 19 optimal weight: 0.9990 chunk 7 optimal weight: 0.9980 chunk 4 optimal weight: 0.6980 chunk 24 optimal weight: 0.8980 chunk 17 optimal weight: 0.3980 chunk 10 optimal weight: 0.5980 chunk 0 optimal weight: 0.9980 chunk 5 optimal weight: 0.3980 chunk 12 optimal weight: 0.7980 chunk 13 optimal weight: 0.9980 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 12 GLN ** K 68 HIS ** 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 = 0.3509 r_free = 0.3509 target = 0.136918 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3159 r_free = 0.3159 target = 0.109132 restraints weight = 2396.477| |-----------------------------------------------------------------------------| r_work (start): 0.3131 rms_B_bonded: 1.88 r_work: 0.2985 rms_B_bonded: 2.66 restraints_weight: 0.5000 r_work: 0.2822 rms_B_bonded: 4.40 restraints_weight: 0.2500 r_work (final): 0.2822 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8160 moved from start: 1.1001 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.042 2193 Z= 0.340 Angle : 0.624 7.324 2984 Z= 0.333 Chirality : 0.046 0.208 334 Planarity : 0.005 0.045 384 Dihedral : 4.980 25.589 356 Min Nonbonded Distance : 2.516 Molprobity Statistics. All-atom Clashscore : 7.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.14 % Favored : 95.86 % Rotamer: Outliers : 4.27 % Allowed : 18.48 % Favored : 77.25 % 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: 0.33 (0.49), residues: 266 helix: 0.72 (0.55), residues: 88 sheet: 0.48 (0.70), residues: 49 loop : -0.12 (0.52), residues: 129 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.002 TRP C 353 HIS 0.003 0.001 HIS K 18 PHE 0.007 0.001 PHE C 342 TYR 0.020 0.002 TYR C 495 ARG 0.004 0.001 ARG C 408 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 43 time to evaluate : 0.240 Fit side-chains revert: symmetry clash REVERT: C 356 LYS cc_start: 0.8705 (OUTLIER) cc_final: 0.8471 (ptmt) REVERT: C 357 ARG cc_start: 0.8400 (OUTLIER) cc_final: 0.7873 (ttt-90) REVERT: C 406 GLU cc_start: 0.8897 (OUTLIER) cc_final: 0.8242 (mm-30) REVERT: K 15 GLU cc_start: 0.7479 (mt-10) cc_final: 0.7252 (mt-10) REVERT: K 45 GLU cc_start: 0.7219 (mt-10) cc_final: 0.6670 (mp0) REVERT: K 63 ARG cc_start: 0.7797 (tpp-160) cc_final: 0.7587 (mtt-85) REVERT: K 70 GLU cc_start: 0.8244 (mt-10) cc_final: 0.7890 (mm-30) outliers start: 9 outliers final: 5 residues processed: 46 average time/residue: 1.2963 time to fit residues: 60.8248 Evaluate side-chains 50 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 42 time to evaluate : 0.249 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 356 LYS Chi-restraints excluded: chain C residue 357 ARG Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 406 GLU Chi-restraints excluded: chain C residue 514 SER Chi-restraints excluded: chain C residue 523 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 8 optimal weight: 0.0970 chunk 21 optimal weight: 0.9980 chunk 25 optimal weight: 1.9990 chunk 16 optimal weight: 0.9990 chunk 14 optimal weight: 0.0770 chunk 24 optimal weight: 0.5980 chunk 23 optimal weight: 0.5980 chunk 4 optimal weight: 0.4980 chunk 10 optimal weight: 0.4980 chunk 2 optimal weight: 0.9990 chunk 6 optimal weight: 0.1980 overall best weight: 0.2736 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 498 GLN K 12 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3480 r_free = 0.3480 target = 0.135618 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3151 r_free = 0.3151 target = 0.108504 restraints weight = 2446.041| |-----------------------------------------------------------------------------| r_work (start): 0.3153 rms_B_bonded: 1.85 r_work: 0.3009 rms_B_bonded: 2.62 restraints_weight: 0.5000 r_work: 0.2843 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.2843 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8104 moved from start: 1.1056 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 2193 Z= 0.200 Angle : 0.530 6.114 2984 Z= 0.291 Chirality : 0.042 0.164 334 Planarity : 0.004 0.043 384 Dihedral : 4.623 21.234 356 Min Nonbonded Distance : 2.526 Molprobity Statistics. All-atom Clashscore : 6.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Rotamer: Outliers : 3.32 % Allowed : 20.85 % Favored : 75.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.50), residues: 266 helix: 0.93 (0.56), residues: 88 sheet: 0.44 (0.71), residues: 49 loop : -0.01 (0.53), residues: 129 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP C 353 HIS 0.002 0.000 HIS K 18 PHE 0.005 0.001 PHE C 377 TYR 0.012 0.001 TYR C 495 ARG 0.002 0.000 ARG C 454 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 42 time to evaluate : 0.265 Fit side-chains revert: symmetry clash REVERT: C 356 LYS cc_start: 0.8682 (OUTLIER) cc_final: 0.8466 (ptmt) REVERT: C 406 GLU cc_start: 0.8854 (OUTLIER) cc_final: 0.8188 (mm-30) REVERT: K 15 GLU cc_start: 0.7282 (mt-10) cc_final: 0.7060 (mt-10) REVERT: K 45 GLU cc_start: 0.7096 (mt-10) cc_final: 0.6508 (mp0) REVERT: K 70 GLU cc_start: 0.8213 (mt-10) cc_final: 0.7865 (mm-30) outliers start: 7 outliers final: 4 residues processed: 44 average time/residue: 1.4925 time to fit residues: 66.7947 Evaluate side-chains 47 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 41 time to evaluate : 0.244 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 356 LYS Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 406 GLU Chi-restraints excluded: chain C residue 523 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 0 optimal weight: 0.9990 chunk 13 optimal weight: 0.4980 chunk 5 optimal weight: 0.0970 chunk 25 optimal weight: 1.9990 chunk 6 optimal weight: 0.0870 chunk 20 optimal weight: 0.6980 chunk 17 optimal weight: 0.0870 chunk 16 optimal weight: 0.3980 chunk 15 optimal weight: 0.4980 chunk 2 optimal weight: 0.7980 chunk 11 optimal weight: 0.4980 overall best weight: 0.2334 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 498 GLN K 12 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3489 r_free = 0.3489 target = 0.136565 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3128 r_free = 0.3128 target = 0.107624 restraints weight = 2404.297| |-----------------------------------------------------------------------------| r_work (start): 0.3154 rms_B_bonded: 2.05 r_work: 0.3005 rms_B_bonded: 2.82 restraints_weight: 0.5000 r_work: 0.2842 rms_B_bonded: 4.63 restraints_weight: 0.2500 r_work (final): 0.2842 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8001 moved from start: 1.1141 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 2193 Z= 0.183 Angle : 0.514 6.354 2984 Z= 0.282 Chirality : 0.042 0.166 334 Planarity : 0.004 0.043 384 Dihedral : 4.285 20.889 356 Min Nonbonded Distance : 2.518 Molprobity Statistics. All-atom Clashscore : 6.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Rotamer: Outliers : 2.84 % Allowed : 21.80 % Favored : 75.36 % 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: 0.59 (0.49), residues: 266 helix: 1.13 (0.56), residues: 85 sheet: 0.40 (0.70), residues: 49 loop : 0.01 (0.52), residues: 132 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP C 436 HIS 0.001 0.000 HIS K 68 PHE 0.005 0.001 PHE C 377 TYR 0.012 0.001 TYR C 495 ARG 0.005 0.000 ARG C 357 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 532 Ramachandran restraints generated. 266 Oldfield, 0 Emsley, 266 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 41 time to evaluate : 0.263 Fit side-chains revert: symmetry clash REVERT: C 356 LYS cc_start: 0.8653 (OUTLIER) cc_final: 0.8451 (ptmt) REVERT: C 406 GLU cc_start: 0.8726 (OUTLIER) cc_final: 0.8054 (mm-30) REVERT: K 45 GLU cc_start: 0.7029 (mt-10) cc_final: 0.6356 (mp0) REVERT: K 70 GLU cc_start: 0.8104 (mt-10) cc_final: 0.7774 (mm-30) outliers start: 6 outliers final: 3 residues processed: 43 average time/residue: 1.4439 time to fit residues: 63.2243 Evaluate side-chains 45 residues out of total 236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 40 time to evaluate : 0.187 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 345 THR Chi-restraints excluded: chain C residue 356 LYS Chi-restraints excluded: chain C residue 399 SER Chi-restraints excluded: chain C residue 406 GLU Chi-restraints excluded: chain C residue 523 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 1 optimal weight: 0.9990 chunk 19 optimal weight: 1.9990 chunk 16 optimal weight: 0.9990 chunk 23 optimal weight: 0.9990 chunk 9 optimal weight: 0.0670 chunk 13 optimal weight: 0.9990 chunk 18 optimal weight: 0.3980 chunk 5 optimal weight: 0.0870 chunk 25 optimal weight: 0.9980 chunk 3 optimal weight: 0.9990 chunk 15 optimal weight: 0.0970 overall best weight: 0.3294 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 12 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3488 r_free = 0.3488 target = 0.136256 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3127 r_free = 0.3127 target = 0.107472 restraints weight = 2355.935| |-----------------------------------------------------------------------------| r_work (start): 0.3139 rms_B_bonded: 2.02 r_work: 0.2989 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.2825 rms_B_bonded: 4.57 restraints_weight: 0.2500 r_work (final): 0.2825 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8018 moved from start: 1.1157 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 2193 Z= 0.217 Angle : 0.535 5.971 2984 Z= 0.291 Chirality : 0.043 0.167 334 Planarity : 0.004 0.043 384 Dihedral : 4.301 20.539 356 Min Nonbonded Distance : 2.506 Molprobity Statistics. All-atom Clashscore : 6.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Rotamer: Outliers : 2.84 % Allowed : 21.80 % Favored : 75.36 % 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: 0.59 (0.50), residues: 266 helix: 1.17 (0.56), residues: 85 sheet: 0.33 (0.70), residues: 49 loop : 0.00 (0.53), residues: 132 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP C 436 HIS 0.002 0.001 HIS K 18 PHE 0.005 0.001 PHE C 377 TYR 0.014 0.001 TYR C 495 ARG 0.005 0.001 ARG C 357 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2283.67 seconds wall clock time: 40 minutes 53.39 seconds (2453.39 seconds total)