Starting phenix.real_space_refine on Fri Apr 5 16:15:34 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ck0_16688/04_2024/8ck0_16688.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ck0_16688/04_2024/8ck0_16688.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ck0_16688/04_2024/8ck0_16688.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ck0_16688/04_2024/8ck0_16688.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ck0_16688/04_2024/8ck0_16688.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ck0_16688/04_2024/8ck0_16688.pdb" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 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 25 5.16 5 C 2351 2.51 5 N 659 2.21 5 O 727 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 206": "OE1" <-> "OE2" Residue "A GLU 210": "OE1" <-> "OE2" Residue "A GLU 264": "OE1" <-> "OE2" Residue "A GLU 298": "OE1" <-> "OE2" Time to flip residues: 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 3762 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 3762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 478, 3762 Classifications: {'peptide': 478} Link IDs: {'PTRANS': 26, 'TRANS': 451} Chain breaks: 2 Time building chain proxies: 2.44, per 1000 atoms: 0.65 Number of scatterers: 3762 At special positions: 0 Unit cell: (89.1, 94.5, 152.55, 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 25 16.00 O 727 8.00 N 659 7.00 C 2351 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.54 Conformation dependent library (CDL) restraints added in 884.7 milliseconds 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 898 Finding SS restraints... Secondary structure from input PDB file: 20 helices and 4 sheets defined 55.9% alpha, 10.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.37 Creating SS restraints... Processing helix chain 'A' and resid 5 through 22 Processing helix chain 'A' and resid 24 through 35 Processing helix chain 'A' and resid 60 through 78 Processing helix chain 'A' and resid 91 through 97 removed outlier: 3.523A pdb=" N SER A 97 " --> pdb=" O GLU A 93 " (cutoff:3.500A) Processing helix chain 'A' and resid 97 through 118 Processing helix chain 'A' and resid 119 through 135 removed outlier: 3.553A pdb=" N GLN A 123 " --> pdb=" O ASN A 119 " (cutoff:3.500A) Processing helix chain 'A' and resid 180 through 187 Processing helix chain 'A' and resid 188 through 192 Processing helix chain 'A' and resid 193 through 202 Processing helix chain 'A' and resid 274 through 302 removed outlier: 4.725A pdb=" N GLY A 281 " --> pdb=" O HIS A 277 " (cutoff:3.500A) Proline residue: A 282 - end of helix Processing helix chain 'A' and resid 314 through 318 removed outlier: 4.546A pdb=" N LEU A 318 " --> pdb=" O PRO A 315 " (cutoff:3.500A) Processing helix chain 'A' and resid 345 through 364 removed outlier: 4.601A pdb=" N ILE A 349 " --> pdb=" O ASN A 345 " (cutoff:3.500A) Processing helix chain 'A' and resid 401 through 406 removed outlier: 4.145A pdb=" N THR A 405 " --> pdb=" O GLU A 401 " (cutoff:3.500A) Processing helix chain 'A' and resid 408 through 422 removed outlier: 3.557A pdb=" N GLY A 417 " --> pdb=" O ASP A 413 " (cutoff:3.500A) Processing helix chain 'A' and resid 447 through 467 removed outlier: 3.569A pdb=" N LEU A 451 " --> pdb=" O GLN A 447 " (cutoff:3.500A) Processing helix chain 'A' and resid 468 through 470 No H-bonds generated for 'chain 'A' and resid 468 through 470' Processing helix chain 'A' and resid 471 through 477 Processing helix chain 'A' and resid 479 through 492 removed outlier: 4.579A pdb=" N ASP A 485 " --> pdb=" O ASP A 481 " (cutoff:3.500A) Processing helix chain 'A' and resid 494 through 498 Processing helix chain 'A' and resid 500 through 523 removed outlier: 3.819A pdb=" N ALA A 518 " --> pdb=" O GLN A 514 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N MET A 521 " --> pdb=" O GLN A 517 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 86 through 88 Processing sheet with id=AA2, first strand: chain 'A' and resid 149 through 154 removed outlier: 3.984A pdb=" N MET A 154 " --> pdb=" O CYS A 138 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N CYS A 138 " --> pdb=" O MET A 154 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 159 through 163 removed outlier: 9.794A pdb=" N ASP A 170 " --> pdb=" O PRO A 217 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 305 through 306 214 hydrogen bonds defined for protein. 600 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: 0.98 Time building geometry restraints manager: 1.62 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: 1242 1.34 - 1.46: 508 1.46 - 1.57: 2040 1.57 - 1.69: 0 1.69 - 1.81: 46 Bond restraints: 3836 Sorted by residual: bond pdb=" CA PRO A 426 " pdb=" C PRO A 426 " ideal model delta sigma weight residual 1.514 1.534 -0.019 5.50e-03 3.31e+04 1.25e+01 bond pdb=" C PRO A 426 " pdb=" O PRO A 426 " ideal model delta sigma weight residual 1.246 1.218 0.027 8.50e-03 1.38e+04 1.04e+01 bond pdb=" N ARG A 150 " pdb=" CA ARG A 150 " ideal model delta sigma weight residual 1.454 1.488 -0.034 1.19e-02 7.06e+03 8.35e+00 bond pdb=" N ILE A 418 " pdb=" CA ILE A 418 " ideal model delta sigma weight residual 1.462 1.494 -0.032 1.18e-02 7.18e+03 7.50e+00 bond pdb=" N SER A 40 " pdb=" CA SER A 40 " ideal model delta sigma weight residual 1.456 1.489 -0.033 1.23e-02 6.61e+03 7.29e+00 ... (remaining 3831 not shown) Histogram of bond angle deviations from ideal: 98.43 - 105.59: 106 105.59 - 112.74: 1987 112.74 - 119.90: 1345 119.90 - 127.06: 1708 127.06 - 134.22: 45 Bond angle restraints: 5191 Sorted by residual: angle pdb=" CA PRO A 426 " pdb=" C PRO A 426 " pdb=" O PRO A 426 " ideal model delta sigma weight residual 120.90 117.93 2.97 7.20e-01 1.93e+00 1.70e+01 angle pdb=" CA LYS A 477 " pdb=" C LYS A 477 " pdb=" O LYS A 477 " ideal model delta sigma weight residual 122.37 118.24 4.13 1.15e+00 7.56e-01 1.29e+01 angle pdb=" CA GLU A 143 " pdb=" C GLU A 143 " pdb=" O GLU A 143 " ideal model delta sigma weight residual 121.99 118.00 3.99 1.14e+00 7.69e-01 1.23e+01 angle pdb=" CA ILE A 480 " pdb=" C ILE A 480 " pdb=" O ILE A 480 " ideal model delta sigma weight residual 121.27 117.78 3.49 1.04e+00 9.25e-01 1.13e+01 angle pdb=" CA PRO A 426 " pdb=" C PRO A 426 " pdb=" N PRO A 427 " ideal model delta sigma weight residual 117.73 120.72 -2.99 9.00e-01 1.23e+00 1.10e+01 ... (remaining 5186 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 2036 17.95 - 35.89: 248 35.89 - 53.84: 55 53.84 - 71.78: 10 71.78 - 89.73: 7 Dihedral angle restraints: 2356 sinusoidal: 965 harmonic: 1391 Sorted by residual: dihedral pdb=" CA ALA A 81 " pdb=" C ALA A 81 " pdb=" N ARG A 82 " pdb=" CA ARG A 82 " ideal model delta harmonic sigma weight residual -180.00 -150.98 -29.02 0 5.00e+00 4.00e-02 3.37e+01 dihedral pdb=" CA PRO A 80 " pdb=" C PRO A 80 " pdb=" N ALA A 81 " pdb=" CA ALA A 81 " ideal model delta harmonic sigma weight residual 180.00 157.14 22.86 0 5.00e+00 4.00e-02 2.09e+01 dihedral pdb=" CA VAL A 444 " pdb=" C VAL A 444 " pdb=" N MET A 445 " pdb=" CA MET A 445 " ideal model delta harmonic sigma weight residual 180.00 159.52 20.48 0 5.00e+00 4.00e-02 1.68e+01 ... (remaining 2353 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.036: 345 0.036 - 0.071: 131 0.071 - 0.107: 55 0.107 - 0.142: 23 0.142 - 0.178: 11 Chirality restraints: 565 Sorted by residual: chirality pdb=" CA LEU A 425 " pdb=" N LEU A 425 " pdb=" C LEU A 425 " pdb=" CB LEU A 425 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 7.92e-01 chirality pdb=" CA ILE A 418 " pdb=" N ILE A 418 " pdb=" C ILE A 418 " pdb=" CB ILE A 418 " both_signs ideal model delta sigma weight residual False 2.43 2.61 -0.18 2.00e-01 2.50e+01 7.91e-01 chirality pdb=" CA MET A 420 " pdb=" N MET A 420 " pdb=" C MET A 420 " pdb=" CB MET A 420 " both_signs ideal model delta sigma weight residual False 2.51 2.67 -0.16 2.00e-01 2.50e+01 6.10e-01 ... (remaining 562 not shown) Planarity restraints: 684 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER A 79 " -0.095 5.00e-02 4.00e+02 1.43e-01 3.25e+01 pdb=" N PRO A 80 " 0.247 5.00e-02 4.00e+02 pdb=" CA PRO A 80 " -0.078 5.00e-02 4.00e+02 pdb=" CD PRO A 80 " -0.073 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB PHE A 416 " -0.025 2.00e-02 2.50e+03 2.55e-02 1.13e+01 pdb=" CG PHE A 416 " 0.058 2.00e-02 2.50e+03 pdb=" CD1 PHE A 416 " -0.005 2.00e-02 2.50e+03 pdb=" CD2 PHE A 416 " -0.020 2.00e-02 2.50e+03 pdb=" CE1 PHE A 416 " -0.010 2.00e-02 2.50e+03 pdb=" CE2 PHE A 416 " 0.004 2.00e-02 2.50e+03 pdb=" CZ PHE A 416 " -0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 84 " 0.014 2.00e-02 2.50e+03 1.55e-02 5.99e+00 pdb=" CG TRP A 84 " -0.042 2.00e-02 2.50e+03 pdb=" CD1 TRP A 84 " 0.020 2.00e-02 2.50e+03 pdb=" CD2 TRP A 84 " -0.001 2.00e-02 2.50e+03 pdb=" NE1 TRP A 84 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP A 84 " 0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP A 84 " 0.007 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 84 " -0.000 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 84 " 0.000 2.00e-02 2.50e+03 pdb=" CH2 TRP A 84 " 0.001 2.00e-02 2.50e+03 ... (remaining 681 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 888 2.79 - 3.32: 3797 3.32 - 3.84: 6117 3.84 - 4.37: 6845 4.37 - 4.90: 11622 Nonbonded interactions: 29269 Sorted by model distance: nonbonded pdb=" O GLY A 76 " pdb=" OG SER A 443 " model vdw 2.259 2.440 nonbonded pdb=" NH1 ARG A 402 " pdb=" OE1 GLU A 406 " model vdw 2.286 2.520 nonbonded pdb=" O ASP A 46 " pdb=" OD1 ASP A 46 " model vdw 2.293 3.040 nonbonded pdb=" NH1 ARG A 7 " pdb=" O GLU A 244 " model vdw 2.322 2.520 nonbonded pdb=" OD1 ASP A 144 " pdb=" N LYS A 145 " model vdw 2.323 2.520 ... (remaining 29264 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 group one per residue 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: 1.180 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: 5.610 Check model and map are aligned: 0.050 Set scattering table: 0.060 Process input model: 14.910 Find NCS groups from input model: 0.100 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:2.780 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 24.700 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7797 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 0.066 3836 Z= 0.349 Angle : 0.804 9.449 5191 Z= 0.498 Chirality : 0.052 0.178 565 Planarity : 0.007 0.143 684 Dihedral : 16.634 89.728 1458 Min Nonbonded Distance : 2.259 Molprobity Statistics. All-atom Clashscore : 15.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.30 % Favored : 94.70 % Rotamer: Outliers : 0.00 % Allowed : 22.71 % Favored : 77.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.79 (0.39), residues: 472 helix: 1.61 (0.34), residues: 224 sheet: -0.28 (0.61), residues: 62 loop : -0.47 (0.49), residues: 186 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRP A 84 HIS 0.003 0.001 HIS A 125 PHE 0.058 0.003 PHE A 416 TYR 0.023 0.002 TYR A 325 ARG 0.005 0.001 ARG A 67 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 130 time to evaluate : 0.448 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 27 SER cc_start: 0.9522 (m) cc_final: 0.9203 (t) REVERT: A 298 GLU cc_start: 0.8180 (tt0) cc_final: 0.7548 (mm-30) outliers start: 0 outliers final: 0 residues processed: 130 average time/residue: 0.1802 time to fit residues: 27.9180 Evaluate side-chains 120 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 120 time to evaluate : 0.405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 39 optimal weight: 9.9990 chunk 35 optimal weight: 4.9990 chunk 19 optimal weight: 20.0000 chunk 12 optimal weight: 3.9990 chunk 24 optimal weight: 5.9990 chunk 36 optimal weight: 9.9990 chunk 14 optimal weight: 9.9990 chunk 22 optimal weight: 9.9990 chunk 27 optimal weight: 3.9990 chunk 42 optimal weight: 20.0000 chunk 23 optimal weight: 7.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 HIS A 345 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7863 moved from start: 0.1978 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.032 3836 Z= 0.316 Angle : 0.641 6.247 5191 Z= 0.334 Chirality : 0.043 0.174 565 Planarity : 0.005 0.066 684 Dihedral : 4.812 28.160 520 Min Nonbonded Distance : 2.251 Molprobity Statistics. All-atom Clashscore : 9.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.87 % Favored : 95.13 % Rotamer: Outliers : 5.56 % Allowed : 19.81 % Favored : 74.64 % 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: 1.16 (0.40), residues: 472 helix: 1.68 (0.33), residues: 233 sheet: 0.24 (0.65), residues: 64 loop : -0.19 (0.51), residues: 175 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP A 84 HIS 0.003 0.001 HIS A 34 PHE 0.007 0.002 PHE A 463 TYR 0.014 0.001 TYR A 237 ARG 0.004 0.001 ARG A 174 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 121 time to evaluate : 0.496 Fit side-chains REVERT: A 27 SER cc_start: 0.9387 (m) cc_final: 0.9113 (t) REVERT: A 84 TRP cc_start: 0.8912 (p-90) cc_final: 0.8516 (p-90) REVERT: A 177 ARG cc_start: 0.8479 (ttm-80) cc_final: 0.8217 (ttm-80) REVERT: A 183 LEU cc_start: 0.9628 (OUTLIER) cc_final: 0.9374 (mm) REVERT: A 204 ASN cc_start: 0.8413 (t0) cc_final: 0.7510 (p0) REVERT: A 352 ASP cc_start: 0.8621 (t0) cc_final: 0.8351 (t0) REVERT: A 402 ARG cc_start: 0.2678 (mmt-90) cc_final: 0.2439 (mpt180) REVERT: A 414 ARG cc_start: 0.9569 (tpt170) cc_final: 0.9101 (tpt-90) REVERT: A 521 MET cc_start: 0.5951 (mtt) cc_final: 0.5721 (mtp) outliers start: 23 outliers final: 14 residues processed: 131 average time/residue: 0.1423 time to fit residues: 23.0616 Evaluate side-chains 128 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 113 time to evaluate : 0.353 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 90 ASP Chi-restraints excluded: chain A residue 139 ILE Chi-restraints excluded: chain A residue 148 VAL Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 239 GLU Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 254 ASP Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 283 SER Chi-restraints excluded: chain A residue 309 SER Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 480 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 13 optimal weight: 6.9990 chunk 35 optimal weight: 5.9990 chunk 29 optimal weight: 8.9990 chunk 11 optimal weight: 0.9990 chunk 42 optimal weight: 6.9990 chunk 46 optimal weight: 6.9990 chunk 38 optimal weight: 0.3980 chunk 14 optimal weight: 0.8980 chunk 34 optimal weight: 0.9980 chunk 32 optimal weight: 9.9990 chunk 22 optimal weight: 7.9990 overall best weight: 1.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7833 moved from start: 0.2293 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 3836 Z= 0.165 Angle : 0.556 7.257 5191 Z= 0.283 Chirality : 0.042 0.172 565 Planarity : 0.004 0.031 684 Dihedral : 4.660 23.563 520 Min Nonbonded Distance : 2.257 Molprobity Statistics. All-atom Clashscore : 9.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.03 % Favored : 95.97 % Rotamer: Outliers : 3.62 % Allowed : 22.22 % Favored : 74.15 % 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: 1.40 (0.40), residues: 472 helix: 1.77 (0.33), residues: 240 sheet: 0.57 (0.67), residues: 62 loop : -0.08 (0.51), residues: 170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 84 HIS 0.004 0.001 HIS A 34 PHE 0.008 0.001 PHE A 416 TYR 0.012 0.001 TYR A 237 ARG 0.007 0.000 ARG A 174 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 128 time to evaluate : 0.451 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 8 GLN cc_start: 0.8236 (mt0) cc_final: 0.7909 (mt0) REVERT: A 27 SER cc_start: 0.9505 (m) cc_final: 0.9108 (t) REVERT: A 95 MET cc_start: 0.6941 (mmm) cc_final: 0.6533 (mmm) REVERT: A 177 ARG cc_start: 0.8390 (ttm-80) cc_final: 0.8185 (ttm-80) REVERT: A 183 LEU cc_start: 0.9599 (OUTLIER) cc_final: 0.9363 (mm) REVERT: A 189 LEU cc_start: 0.8955 (tp) cc_final: 0.8733 (tp) REVERT: A 204 ASN cc_start: 0.8273 (t0) cc_final: 0.7517 (p0) REVERT: A 352 ASP cc_start: 0.8554 (t0) cc_final: 0.8254 (t0) REVERT: A 402 ARG cc_start: 0.2232 (mmt-90) cc_final: 0.1999 (mpt180) REVERT: A 414 ARG cc_start: 0.9589 (tpt170) cc_final: 0.9105 (tpt-90) REVERT: A 521 MET cc_start: 0.5859 (mtt) cc_final: 0.5656 (mtp) outliers start: 15 outliers final: 10 residues processed: 137 average time/residue: 0.1484 time to fit residues: 25.1482 Evaluate side-chains 129 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 118 time to evaluate : 0.475 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ILE Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 90 ASP Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 318 LEU Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 405 THR Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 480 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 4 optimal weight: 9.9990 chunk 20 optimal weight: 9.9990 chunk 28 optimal weight: 0.0970 chunk 42 optimal weight: 6.9990 chunk 45 optimal weight: 20.0000 chunk 22 optimal weight: 6.9990 chunk 40 optimal weight: 20.0000 chunk 12 optimal weight: 0.9980 chunk 37 optimal weight: 0.8980 chunk 25 optimal weight: 1.9990 chunk 0 optimal weight: 20.0000 overall best weight: 2.1982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7832 moved from start: 0.2674 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 3836 Z= 0.170 Angle : 0.539 5.618 5191 Z= 0.274 Chirality : 0.042 0.173 565 Planarity : 0.004 0.033 684 Dihedral : 4.452 22.250 520 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 8.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.03 % Favored : 95.97 % Rotamer: Outliers : 5.31 % Allowed : 20.77 % Favored : 73.91 % 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: 1.74 (0.40), residues: 472 helix: 2.10 (0.33), residues: 238 sheet: 0.55 (0.63), residues: 64 loop : 0.11 (0.51), residues: 170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 84 HIS 0.003 0.001 HIS A 213 PHE 0.009 0.001 PHE A 416 TYR 0.012 0.001 TYR A 237 ARG 0.004 0.000 ARG A 174 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 148 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 126 time to evaluate : 0.457 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 8 GLN cc_start: 0.8218 (mt0) cc_final: 0.7866 (mt0) REVERT: A 27 SER cc_start: 0.9485 (m) cc_final: 0.9120 (t) REVERT: A 69 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8483 (tt) REVERT: A 95 MET cc_start: 0.6824 (mmm) cc_final: 0.6487 (mmm) REVERT: A 183 LEU cc_start: 0.9606 (OUTLIER) cc_final: 0.9354 (mm) REVERT: A 204 ASN cc_start: 0.8177 (t0) cc_final: 0.7858 (t0) REVERT: A 352 ASP cc_start: 0.8487 (t0) cc_final: 0.8180 (t0) REVERT: A 402 ARG cc_start: 0.2212 (mmt-90) cc_final: 0.2004 (mpt180) REVERT: A 414 ARG cc_start: 0.9599 (tpt170) cc_final: 0.9011 (tpp-160) REVERT: A 521 MET cc_start: 0.5873 (mtt) cc_final: 0.5638 (mtp) outliers start: 22 outliers final: 15 residues processed: 136 average time/residue: 0.1627 time to fit residues: 27.0508 Evaluate side-chains 134 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 117 time to evaluate : 0.455 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ILE Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 154 MET Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 216 GLU Chi-restraints excluded: chain A residue 239 GLU Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 254 ASP Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 309 SER Chi-restraints excluded: chain A residue 317 SER Chi-restraints excluded: chain A residue 330 MET Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 405 THR Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 439 VAL Chi-restraints excluded: chain A residue 480 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 33 optimal weight: 2.9990 chunk 18 optimal weight: 9.9990 chunk 38 optimal weight: 5.9990 chunk 31 optimal weight: 6.9990 chunk 0 optimal weight: 20.0000 chunk 23 optimal weight: 0.2980 chunk 40 optimal weight: 3.9990 chunk 11 optimal weight: 5.9990 chunk 15 optimal weight: 3.9990 chunk 8 optimal weight: 6.9990 chunk 26 optimal weight: 5.9990 overall best weight: 3.4588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 324 ASN A 345 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7834 moved from start: 0.2940 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 3836 Z= 0.212 Angle : 0.565 5.781 5191 Z= 0.286 Chirality : 0.041 0.170 565 Planarity : 0.005 0.035 684 Dihedral : 4.431 20.818 520 Min Nonbonded Distance : 2.260 Molprobity Statistics. All-atom Clashscore : 10.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.45 % Favored : 95.55 % Rotamer: Outliers : 6.04 % Allowed : 20.29 % Favored : 73.67 % 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: 1.81 (0.39), residues: 472 helix: 2.22 (0.33), residues: 237 sheet: 0.57 (0.63), residues: 64 loop : 0.07 (0.51), residues: 171 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 84 HIS 0.003 0.001 HIS A 213 PHE 0.008 0.001 PHE A 42 TYR 0.011 0.001 TYR A 237 ARG 0.005 0.000 ARG A 177 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 117 time to evaluate : 0.449 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 27 SER cc_start: 0.9501 (m) cc_final: 0.9091 (t) REVERT: A 95 MET cc_start: 0.6846 (mmm) cc_final: 0.6477 (mmm) REVERT: A 183 LEU cc_start: 0.9590 (OUTLIER) cc_final: 0.9344 (mm) REVERT: A 189 LEU cc_start: 0.8974 (tp) cc_final: 0.8765 (tp) REVERT: A 204 ASN cc_start: 0.8173 (t0) cc_final: 0.7848 (t0) REVERT: A 352 ASP cc_start: 0.8483 (t0) cc_final: 0.8176 (t0) REVERT: A 402 ARG cc_start: 0.2352 (mmt-90) cc_final: 0.2023 (mpt180) REVERT: A 414 ARG cc_start: 0.9603 (tpt170) cc_final: 0.9061 (tpp-160) REVERT: A 521 MET cc_start: 0.5982 (mtt) cc_final: 0.5711 (mtp) outliers start: 25 outliers final: 19 residues processed: 130 average time/residue: 0.1390 time to fit residues: 22.7078 Evaluate side-chains 131 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 111 time to evaluate : 0.390 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ILE Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 90 ASP Chi-restraints excluded: chain A residue 154 MET Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 216 GLU Chi-restraints excluded: chain A residue 239 GLU Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 254 ASP Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 283 SER Chi-restraints excluded: chain A residue 288 VAL Chi-restraints excluded: chain A residue 309 SER Chi-restraints excluded: chain A residue 317 SER Chi-restraints excluded: chain A residue 318 LEU Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 418 ILE Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 439 VAL Chi-restraints excluded: chain A residue 480 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 11 optimal weight: 5.9990 chunk 45 optimal weight: 20.0000 chunk 37 optimal weight: 2.9990 chunk 21 optimal weight: 10.0000 chunk 3 optimal weight: 0.8980 chunk 15 optimal weight: 0.7980 chunk 23 optimal weight: 0.0570 chunk 43 optimal weight: 1.9990 chunk 5 optimal weight: 6.9990 chunk 25 optimal weight: 4.9990 chunk 33 optimal weight: 8.9990 overall best weight: 1.3502 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 324 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7793 moved from start: 0.3116 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 3836 Z= 0.154 Angle : 0.544 6.552 5191 Z= 0.273 Chirality : 0.041 0.171 565 Planarity : 0.004 0.038 684 Dihedral : 4.303 17.942 520 Min Nonbonded Distance : 2.263 Molprobity Statistics. All-atom Clashscore : 10.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.60 % Favored : 96.40 % Rotamer: Outliers : 3.14 % Allowed : 24.40 % Favored : 72.46 % 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: 1.91 (0.39), residues: 472 helix: 2.30 (0.32), residues: 237 sheet: 0.58 (0.63), residues: 64 loop : 0.14 (0.50), residues: 171 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP A 84 HIS 0.003 0.001 HIS A 213 PHE 0.010 0.001 PHE A 416 TYR 0.012 0.001 TYR A 237 ARG 0.003 0.000 ARG A 177 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 117 time to evaluate : 0.457 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 8 GLN cc_start: 0.8325 (mt0) cc_final: 0.7990 (mt0) REVERT: A 27 SER cc_start: 0.9476 (m) cc_final: 0.9120 (t) REVERT: A 95 MET cc_start: 0.6933 (mmm) cc_final: 0.6560 (mmm) REVERT: A 124 LEU cc_start: 0.9494 (mm) cc_final: 0.9286 (mm) REVERT: A 352 ASP cc_start: 0.8421 (t0) cc_final: 0.8113 (t0) REVERT: A 402 ARG cc_start: 0.2306 (mmt-90) cc_final: 0.2010 (mpt180) REVERT: A 414 ARG cc_start: 0.9527 (tpt170) cc_final: 0.9213 (tpt90) REVERT: A 521 MET cc_start: 0.5979 (mtt) cc_final: 0.5706 (mtp) outliers start: 13 outliers final: 6 residues processed: 121 average time/residue: 0.1530 time to fit residues: 22.8984 Evaluate side-chains 114 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 108 time to evaluate : 0.458 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 154 MET Chi-restraints excluded: chain A residue 216 GLU Chi-restraints excluded: chain A residue 254 ASP Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 439 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 25 optimal weight: 9.9990 chunk 38 optimal weight: 0.8980 chunk 45 optimal weight: 20.0000 chunk 28 optimal weight: 0.3980 chunk 27 optimal weight: 2.9990 chunk 20 optimal weight: 6.9990 chunk 18 optimal weight: 3.9990 chunk 13 optimal weight: 7.9990 chunk 8 optimal weight: 8.9990 chunk 30 optimal weight: 0.0980 chunk 22 optimal weight: 8.9990 overall best weight: 1.6784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7789 moved from start: 0.3237 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 3836 Z= 0.159 Angle : 0.578 8.935 5191 Z= 0.284 Chirality : 0.041 0.169 565 Planarity : 0.004 0.035 684 Dihedral : 4.261 17.267 520 Min Nonbonded Distance : 2.249 Molprobity Statistics. All-atom Clashscore : 10.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.24 % Favored : 95.76 % Rotamer: Outliers : 3.14 % Allowed : 25.12 % Favored : 71.74 % 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: 1.99 (0.39), residues: 472 helix: 2.39 (0.33), residues: 237 sheet: 0.78 (0.65), residues: 62 loop : 0.05 (0.49), residues: 173 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 84 HIS 0.003 0.001 HIS A 213 PHE 0.009 0.001 PHE A 416 TYR 0.012 0.001 TYR A 237 ARG 0.003 0.000 ARG A 177 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 126 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 113 time to evaluate : 0.443 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 8 GLN cc_start: 0.8309 (mt0) cc_final: 0.7891 (mt0) REVERT: A 27 SER cc_start: 0.9478 (m) cc_final: 0.9115 (t) REVERT: A 93 GLU cc_start: 0.6498 (OUTLIER) cc_final: 0.5981 (mm-30) REVERT: A 95 MET cc_start: 0.6821 (mmm) cc_final: 0.6371 (mmm) REVERT: A 183 LEU cc_start: 0.9574 (OUTLIER) cc_final: 0.9342 (mm) REVERT: A 352 ASP cc_start: 0.8413 (t0) cc_final: 0.8103 (t0) REVERT: A 414 ARG cc_start: 0.9541 (tpt170) cc_final: 0.9089 (tpp-160) REVERT: A 521 MET cc_start: 0.5989 (mtt) cc_final: 0.5720 (mtp) outliers start: 13 outliers final: 10 residues processed: 120 average time/residue: 0.1387 time to fit residues: 21.0250 Evaluate side-chains 120 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 108 time to evaluate : 0.398 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 154 MET Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 211 VAL Chi-restraints excluded: chain A residue 239 GLU Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 254 ASP Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 405 THR Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 439 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 4 optimal weight: 6.9990 chunk 35 optimal weight: 0.3980 chunk 41 optimal weight: 5.9990 chunk 43 optimal weight: 3.9990 chunk 39 optimal weight: 5.9990 chunk 42 optimal weight: 3.9990 chunk 25 optimal weight: 6.9990 chunk 18 optimal weight: 8.9990 chunk 33 optimal weight: 1.9990 chunk 12 optimal weight: 2.9990 chunk 38 optimal weight: 20.0000 overall best weight: 2.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7790 moved from start: 0.3341 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 3836 Z= 0.186 Angle : 0.587 9.211 5191 Z= 0.291 Chirality : 0.042 0.170 565 Planarity : 0.004 0.036 684 Dihedral : 4.274 16.727 520 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 10.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.81 % Favored : 96.19 % Rotamer: Outliers : 3.86 % Allowed : 24.40 % Favored : 71.74 % 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: 2.12 (0.40), residues: 472 helix: 2.51 (0.33), residues: 238 sheet: 0.78 (0.67), residues: 62 loop : 0.11 (0.49), residues: 172 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP A 84 HIS 0.003 0.001 HIS A 125 PHE 0.010 0.001 PHE A 42 TYR 0.011 0.001 TYR A 237 ARG 0.003 0.000 ARG A 177 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 129 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 113 time to evaluate : 0.441 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 GLN cc_start: 0.8289 (mt0) cc_final: 0.7924 (mt0) REVERT: A 27 SER cc_start: 0.9481 (m) cc_final: 0.9112 (t) REVERT: A 93 GLU cc_start: 0.6405 (OUTLIER) cc_final: 0.5895 (mm-30) REVERT: A 95 MET cc_start: 0.6850 (mmm) cc_final: 0.6391 (mmm) REVERT: A 143 GLU cc_start: 0.7745 (tp30) cc_final: 0.7333 (tt0) REVERT: A 183 LEU cc_start: 0.9576 (OUTLIER) cc_final: 0.9336 (mm) REVERT: A 206 GLU cc_start: 0.8536 (mm-30) cc_final: 0.7824 (mm-30) REVERT: A 352 ASP cc_start: 0.8425 (t0) cc_final: 0.8111 (t0) REVERT: A 414 ARG cc_start: 0.9607 (tpt170) cc_final: 0.9025 (tpp-160) REVERT: A 521 MET cc_start: 0.6001 (mtt) cc_final: 0.5738 (mtp) outliers start: 16 outliers final: 13 residues processed: 122 average time/residue: 0.1414 time to fit residues: 21.6461 Evaluate side-chains 123 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 108 time to evaluate : 0.439 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 90 ASP Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 154 MET Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 211 VAL Chi-restraints excluded: chain A residue 239 GLU Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 254 ASP Chi-restraints excluded: chain A residue 309 SER Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 405 THR Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 437 LEU Chi-restraints excluded: chain A residue 439 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 39 optimal weight: 4.9990 chunk 42 optimal weight: 0.0050 chunk 27 optimal weight: 1.9990 chunk 44 optimal weight: 30.0000 chunk 21 optimal weight: 0.9990 chunk 31 optimal weight: 0.3980 chunk 46 optimal weight: 6.9990 chunk 43 optimal weight: 5.9990 chunk 37 optimal weight: 5.9990 chunk 3 optimal weight: 10.0000 chunk 28 optimal weight: 5.9990 overall best weight: 1.6800 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7765 moved from start: 0.3482 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 3836 Z= 0.158 Angle : 0.597 9.703 5191 Z= 0.292 Chirality : 0.041 0.170 565 Planarity : 0.004 0.035 684 Dihedral : 4.256 16.517 520 Min Nonbonded Distance : 2.199 Molprobity Statistics. All-atom Clashscore : 10.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.03 % Favored : 95.97 % Rotamer: Outliers : 3.38 % Allowed : 25.12 % Favored : 71.50 % 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: 2.08 (0.39), residues: 472 helix: 2.46 (0.33), residues: 238 sheet: 0.83 (0.67), residues: 62 loop : 0.09 (0.49), residues: 172 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP A 84 HIS 0.003 0.001 HIS A 213 PHE 0.011 0.001 PHE A 416 TYR 0.011 0.001 TYR A 237 ARG 0.003 0.000 ARG A 177 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 111 time to evaluate : 0.424 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 8 GLN cc_start: 0.8231 (mt0) cc_final: 0.7803 (mt0) REVERT: A 27 SER cc_start: 0.9474 (m) cc_final: 0.9106 (t) REVERT: A 93 GLU cc_start: 0.6514 (OUTLIER) cc_final: 0.6016 (mm-30) REVERT: A 95 MET cc_start: 0.6808 (mmm) cc_final: 0.6352 (mmm) REVERT: A 173 TYR cc_start: 0.9168 (m-80) cc_final: 0.8365 (m-80) REVERT: A 183 LEU cc_start: 0.9438 (OUTLIER) cc_final: 0.9222 (mm) REVERT: A 206 GLU cc_start: 0.8506 (mm-30) cc_final: 0.7789 (mm-30) REVERT: A 352 ASP cc_start: 0.8399 (t0) cc_final: 0.8090 (t0) REVERT: A 414 ARG cc_start: 0.9498 (tpt170) cc_final: 0.9185 (tpp-160) REVERT: A 521 MET cc_start: 0.6060 (mtt) cc_final: 0.5842 (mtp) outliers start: 14 outliers final: 9 residues processed: 118 average time/residue: 0.1451 time to fit residues: 21.4748 Evaluate side-chains 118 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 107 time to evaluate : 0.461 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 154 MET Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 254 ASP Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 405 THR Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 437 LEU Chi-restraints excluded: chain A residue 439 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 22 optimal weight: 6.9990 chunk 29 optimal weight: 0.4980 chunk 39 optimal weight: 7.9990 chunk 11 optimal weight: 10.0000 chunk 34 optimal weight: 7.9990 chunk 5 optimal weight: 3.9990 chunk 10 optimal weight: 6.9990 chunk 37 optimal weight: 0.8980 chunk 15 optimal weight: 5.9990 chunk 38 optimal weight: 7.9990 chunk 4 optimal weight: 10.0000 overall best weight: 3.6786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7799 moved from start: 0.3542 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 3836 Z= 0.224 Angle : 0.610 9.902 5191 Z= 0.304 Chirality : 0.042 0.168 565 Planarity : 0.004 0.035 684 Dihedral : 4.334 16.666 520 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 11.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.81 % Favored : 96.19 % Rotamer: Outliers : 3.14 % Allowed : 24.64 % Favored : 72.22 % 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: 1.98 (0.40), residues: 472 helix: 2.38 (0.33), residues: 238 sheet: 0.81 (0.68), residues: 62 loop : 0.02 (0.49), residues: 172 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 84 HIS 0.008 0.001 HIS A 125 PHE 0.027 0.002 PHE A 416 TYR 0.011 0.001 TYR A 237 ARG 0.005 0.000 ARG A 174 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 944 Ramachandran restraints generated. 472 Oldfield, 0 Emsley, 472 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 119 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 106 time to evaluate : 0.451 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 27 SER cc_start: 0.9496 (m) cc_final: 0.9090 (t) REVERT: A 69 LEU cc_start: 0.9074 (OUTLIER) cc_final: 0.8481 (tt) REVERT: A 93 GLU cc_start: 0.6434 (OUTLIER) cc_final: 0.5929 (mm-30) REVERT: A 95 MET cc_start: 0.6870 (mmm) cc_final: 0.6196 (mmm) REVERT: A 183 LEU cc_start: 0.9454 (OUTLIER) cc_final: 0.9228 (mm) REVERT: A 206 GLU cc_start: 0.8551 (mm-30) cc_final: 0.7835 (mm-30) REVERT: A 352 ASP cc_start: 0.8437 (t0) cc_final: 0.8124 (t0) REVERT: A 414 ARG cc_start: 0.9532 (tpt170) cc_final: 0.9300 (tpt90) REVERT: A 521 MET cc_start: 0.6082 (mtt) cc_final: 0.5868 (mtp) REVERT: A 523 MET cc_start: 0.4665 (ttt) cc_final: 0.4419 (ttp) outliers start: 13 outliers final: 9 residues processed: 113 average time/residue: 0.1430 time to fit residues: 20.3889 Evaluate side-chains 116 residues out of total 414 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 104 time to evaluate : 0.423 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 93 GLU Chi-restraints excluded: chain A residue 154 MET Chi-restraints excluded: chain A residue 183 LEU Chi-restraints excluded: chain A residue 239 GLU Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 254 ASP Chi-restraints excluded: chain A residue 344 LEU Chi-restraints excluded: chain A residue 405 THR Chi-restraints excluded: chain A residue 432 ILE Chi-restraints excluded: chain A residue 437 LEU Chi-restraints excluded: chain A residue 439 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 47 random chunks: chunk 6 optimal weight: 8.9990 chunk 32 optimal weight: 0.9980 chunk 2 optimal weight: 10.0000 chunk 26 optimal weight: 1.9990 chunk 42 optimal weight: 0.7980 chunk 25 optimal weight: 10.0000 chunk 31 optimal weight: 0.2980 chunk 1 optimal weight: 0.0870 chunk 29 optimal weight: 7.9990 chunk 28 optimal weight: 6.9990 chunk 27 optimal weight: 5.9990 overall best weight: 0.8360 ------------------------------------------------------------------------------- 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 = 0.3628 r_free = 0.3628 target = 0.123099 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3343 r_free = 0.3343 target = 0.104090 restraints weight = 9159.616| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3384 r_free = 0.3384 target = 0.106804 restraints weight = 4385.057| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3410 r_free = 0.3410 target = 0.108544 restraints weight = 2677.582| |-----------------------------------------------------------------------------| r_work (final): 0.3400 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7805 moved from start: 0.3685 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 3836 Z= 0.159 Angle : 0.607 9.826 5191 Z= 0.297 Chirality : 0.042 0.170 565 Planarity : 0.004 0.034 684 Dihedral : 4.221 16.329 520 Min Nonbonded Distance : 2.287 Molprobity Statistics. All-atom Clashscore : 11.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.81 % Favored : 96.19 % Rotamer: Outliers : 3.14 % Allowed : 25.12 % Favored : 71.74 % 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: 2.14 (0.40), residues: 472 helix: 2.57 (0.33), residues: 238 sheet: 0.79 (0.67), residues: 62 loop : 0.04 (0.49), residues: 172 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP A 84 HIS 0.002 0.001 HIS A 34 PHE 0.020 0.001 PHE A 416 TYR 0.012 0.001 TYR A 237 ARG 0.003 0.000 ARG A 177 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1223.60 seconds wall clock time: 22 minutes 56.56 seconds (1376.56 seconds total)