Starting phenix.real_space_refine on Thu Mar 6 01:00:17 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8do2_27588/03_2025/8do2_27588_trim.cif Found real_map, /net/cci-nas-00/data/ceres_data/8do2_27588/03_2025/8do2_27588.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.95 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8do2_27588/03_2025/8do2_27588.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8do2_27588/03_2025/8do2_27588.map" model { file = "/net/cci-nas-00/data/ceres_data/8do2_27588/03_2025/8do2_27588_trim.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8do2_27588/03_2025/8do2_27588_trim.cif" } resolution = 2.95 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= 0.003 sd= 0.049 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 28 5.16 5 C 2803 2.51 5 N 674 2.21 5 O 721 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 4226 Number of models: 1 Model: "" Number of chains: 4 Chain: "B" Number of atoms: 480 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 480 Classifications: {'peptide': 61} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 3, 'TRANS': 57} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'GLN:plan1': 1, 'PHE:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 14 Chain: "C" Number of atoms: 244 Number of conformers: 1 Conformer: "" Number of residues, atoms: 31, 244 Classifications: {'peptide': 31} Link IDs: {'PTRANS': 2, 'TRANS': 28} Chain: "A" Number of atoms: 3462 Number of conformers: 1 Conformer: "" Number of residues, atoms: 449, 3462 Classifications: {'peptide': 449} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 18, 'TRANS': 430} Chain breaks: 2 Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "A" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 40 Unusual residues: {'SXU': 1} Classifications: {'undetermined': 1} Time building chain proxies: 3.33, per 1000 atoms: 0.79 Number of scatterers: 4226 At special positions: 0 Unit cell: (85.05, 76.65, 79.8, 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 28 16.00 O 721 8.00 N 674 7.00 C 2803 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 - 3.00 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 Time building additional restraints: 1.07 Conformation dependent library (CDL) restraints added in 490.3 milliseconds 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 992 Finding SS restraints... Secondary structure from input PDB file: 21 helices and 4 sheets defined 74.5% alpha, 2.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.38 Creating SS restraints... Processing helix chain 'B' and resid 7 through 25 Processing helix chain 'B' and resid 29 through 66 Proline residue: B 60 - end of helix Processing helix chain 'C' and resid 69 through 95 Processing helix chain 'A' and resid 9 through 14 Processing helix chain 'A' and resid 27 through 47 Processing helix chain 'A' and resid 62 through 66 Processing helix chain 'A' and resid 81 through 97 Processing helix chain 'A' and resid 108 through 134 Processing helix chain 'A' and resid 139 through 171 removed outlier: 5.903A pdb=" N ALA A 145 " --> pdb=" O SER A 141 " (cutoff:3.500A) removed outlier: 8.263A pdb=" N GLY A 146 " --> pdb=" O GLU A 142 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ILE A 147 " --> pdb=" O MET A 143 " (cutoff:3.500A) Processing helix chain 'A' and resid 177 through 197 Processing helix chain 'A' and resid 211 through 223 Processing helix chain 'A' and resid 225 through 235 Processing helix chain 'A' and resid 241 through 260 removed outlier: 3.752A pdb=" N LEU A 245 " --> pdb=" O ASN A 241 " (cutoff:3.500A) Processing helix chain 'A' and resid 288 through 312 Processing helix chain 'A' and resid 315 through 322 Processing helix chain 'A' and resid 340 through 345 removed outlier: 3.547A pdb=" N TYR A 344 " --> pdb=" O GLY A 340 " (cutoff:3.500A) Processing helix chain 'A' and resid 350 through 357 Processing helix chain 'A' and resid 357 through 383 removed outlier: 3.617A pdb=" N ALA A 361 " --> pdb=" O ASP A 357 " (cutoff:3.500A) Processing helix chain 'A' and resid 386 through 398 Processing helix chain 'A' and resid 408 through 438 Proline residue: A 418 - end of helix Processing helix chain 'A' and resid 442 through 468 Processing sheet with id=AA1, first strand: chain 'C' and resid 67 through 68 Processing sheet with id=AA2, first strand: chain 'A' and resid 262 through 265 Processing sheet with id=AA3, first strand: chain 'A' and resid 267 through 269 Processing sheet with id=AA4, first strand: chain 'A' and resid 323 through 324 removed outlier: 6.470A pdb=" N THR A 323 " --> pdb=" O VAL A 338 " (cutoff:3.500A) 316 hydrogen bonds defined for protein. 939 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 1.09 Time building geometry restraints manager: 1.25 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: 943 1.33 - 1.46: 1358 1.46 - 1.59: 1970 1.59 - 1.72: 0 1.72 - 1.85: 47 Bond restraints: 4318 Sorted by residual: bond pdb=" C22 SXU A 501 " pdb=" S20 SXU A 501 " ideal model delta sigma weight residual 1.759 1.852 -0.093 2.00e-02 2.50e+03 2.19e+01 bond pdb=" N03 SXU A 501 " pdb=" S02 SXU A 501 " ideal model delta sigma weight residual 1.648 1.737 -0.089 2.00e-02 2.50e+03 1.99e+01 bond pdb=" C33 SXU A 501 " pdb=" S02 SXU A 501 " ideal model delta sigma weight residual 1.768 1.852 -0.084 2.00e-02 2.50e+03 1.76e+01 bond pdb=" N19 SXU A 501 " pdb=" S20 SXU A 501 " ideal model delta sigma weight residual 1.661 1.740 -0.079 2.00e-02 2.50e+03 1.54e+01 bond pdb=" C09 SXU A 501 " pdb=" C10 SXU A 501 " ideal model delta sigma weight residual 1.509 1.568 -0.059 2.00e-02 2.50e+03 8.72e+00 ... (remaining 4313 not shown) Histogram of bond angle deviations from ideal: 0.00 - 4.67: 5838 4.67 - 9.34: 8 9.34 - 14.01: 2 14.01 - 18.68: 1 18.68 - 23.36: 1 Bond angle restraints: 5850 Sorted by residual: angle pdb=" O21 SXU A 501 " pdb=" S20 SXU A 501 " pdb=" O29 SXU A 501 " ideal model delta sigma weight residual 117.02 93.66 23.36 3.00e+00 1.11e-01 6.06e+01 angle pdb=" O01 SXU A 501 " pdb=" S02 SXU A 501 " pdb=" O40 SXU A 501 " ideal model delta sigma weight residual 119.05 101.62 17.43 3.00e+00 1.11e-01 3.37e+01 angle pdb=" C04 SXU A 501 " pdb=" N03 SXU A 501 " pdb=" C05 SXU A 501 " ideal model delta sigma weight residual 115.30 125.30 -10.00 3.00e+00 1.11e-01 1.11e+01 angle pdb=" N GLY A 176 " pdb=" CA GLY A 176 " pdb=" C GLY A 176 " ideal model delta sigma weight residual 110.20 114.45 -4.25 1.32e+00 5.74e-01 1.04e+01 angle pdb=" N ARG A 223 " pdb=" CA ARG A 223 " pdb=" C ARG A 223 " ideal model delta sigma weight residual 110.23 114.84 -4.61 1.45e+00 4.76e-01 1.01e+01 ... (remaining 5845 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.18: 2361 17.18 - 34.35: 185 34.35 - 51.53: 22 51.53 - 68.71: 4 68.71 - 85.88: 4 Dihedral angle restraints: 2576 sinusoidal: 1030 harmonic: 1546 Sorted by residual: dihedral pdb=" CA ASN A 241 " pdb=" C ASN A 241 " pdb=" N LEU A 242 " pdb=" CA LEU A 242 " ideal model delta harmonic sigma weight residual 180.00 160.24 19.76 0 5.00e+00 4.00e-02 1.56e+01 dihedral pdb=" N ARG B 20 " pdb=" CA ARG B 20 " pdb=" CB ARG B 20 " pdb=" CG ARG B 20 " ideal model delta sinusoidal sigma weight residual 60.00 113.15 -53.15 3 1.50e+01 4.44e-03 9.18e+00 dihedral pdb=" CB MET B 47 " pdb=" CG MET B 47 " pdb=" SD MET B 47 " pdb=" CE MET B 47 " ideal model delta sinusoidal sigma weight residual -60.00 -108.15 48.15 3 1.50e+01 4.44e-03 8.60e+00 ... (remaining 2573 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.029: 402 0.029 - 0.057: 174 0.057 - 0.085: 80 0.085 - 0.114: 22 0.114 - 0.142: 10 Chirality restraints: 688 Sorted by residual: chirality pdb=" CB VAL A 14 " pdb=" CA VAL A 14 " pdb=" CG1 VAL A 14 " pdb=" CG2 VAL A 14 " both_signs ideal model delta sigma weight residual False -2.63 -2.49 -0.14 2.00e-01 2.50e+01 5.07e-01 chirality pdb=" CB ILE A 123 " pdb=" CA ILE A 123 " pdb=" CG1 ILE A 123 " pdb=" CG2 ILE A 123 " both_signs ideal model delta sigma weight residual False 2.64 2.78 -0.14 2.00e-01 2.50e+01 4.90e-01 chirality pdb=" CA ASN A 288 " pdb=" N ASN A 288 " pdb=" C ASN A 288 " pdb=" CB ASN A 288 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 4.75e-01 ... (remaining 685 not shown) Planarity restraints: 711 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU A 239 " 0.033 5.00e-02 4.00e+02 4.94e-02 3.91e+00 pdb=" N PRO A 240 " -0.085 5.00e-02 4.00e+02 pdb=" CA PRO A 240 " 0.025 5.00e-02 4.00e+02 pdb=" CD PRO A 240 " 0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER A 82 " -0.031 5.00e-02 4.00e+02 4.76e-02 3.62e+00 pdb=" N PRO A 83 " 0.082 5.00e-02 4.00e+02 pdb=" CA PRO A 83 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO A 83 " -0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C22 SXU A 501 " 0.010 2.00e-02 2.50e+03 9.64e-03 1.86e+00 pdb=" C23 SXU A 501 " 0.000 2.00e-02 2.50e+03 pdb=" C24 SXU A 501 " 0.012 2.00e-02 2.50e+03 pdb=" C25 SXU A 501 " -0.006 2.00e-02 2.50e+03 pdb=" C26 SXU A 501 " -0.010 2.00e-02 2.50e+03 pdb=" C27 SXU A 501 " -0.000 2.00e-02 2.50e+03 pdb=" C28 SXU A 501 " 0.011 2.00e-02 2.50e+03 pdb=" S20 SXU A 501 " -0.016 2.00e-02 2.50e+03 ... (remaining 708 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 950 2.78 - 3.31: 4236 3.31 - 3.84: 7269 3.84 - 4.37: 8081 4.37 - 4.90: 14578 Nonbonded interactions: 35114 Sorted by model distance: nonbonded pdb=" OH TYR A 302 " pdb=" OG SER A 346 " model vdw 2.254 3.040 nonbonded pdb=" O ARG A 236 " pdb=" ND2 ASN A 241 " model vdw 2.261 3.120 nonbonded pdb=" O TYR A 131 " pdb=" OG1 THR A 134 " model vdw 2.362 3.040 nonbonded pdb=" O LEU A 181 " pdb=" OG1 THR A 185 " model vdw 2.372 3.040 nonbonded pdb=" OH TYR A 364 " pdb=" OD2 ASP A 436 " model vdw 2.394 3.040 ... (remaining 35109 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: 36.060 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: 0.160 Check model and map are aligned: 0.030 Set scattering table: 0.050 Process input model: 14.230 Find NCS groups from input model: 0.040 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:11.230 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 61.810 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7660 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 0.093 4318 Z= 0.320 Angle : 0.735 23.356 5850 Z= 0.348 Chirality : 0.040 0.142 688 Planarity : 0.004 0.049 711 Dihedral : 12.560 85.884 1584 Min Nonbonded Distance : 2.254 Molprobity Statistics. All-atom Clashscore : 7.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 0.22 % Allowed : 0.00 % Favored : 99.78 % 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: 2.17 (0.37), residues: 531 helix: 2.26 (0.26), residues: 398 sheet: -3.75 (0.84), residues: 20 loop : -0.55 (0.63), residues: 113 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 64 HIS 0.002 0.001 HIS B 58 PHE 0.010 0.001 PHE B 52 TYR 0.008 0.001 TYR A 457 ARG 0.004 0.000 ARG B 24 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 59 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 58 time to evaluate : 0.497 Fit side-chains REVERT: B 30 ARG cc_start: 0.7222 (ttt90) cc_final: 0.6850 (mmt180) REVERT: A 294 GLN cc_start: 0.7923 (tm-30) cc_final: 0.7483 (tm-30) REVERT: A 368 MET cc_start: 0.7431 (tpp) cc_final: 0.7038 (tpp) outliers start: 1 outliers final: 1 residues processed: 59 average time/residue: 1.7850 time to fit residues: 108.6433 Evaluate side-chains 43 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 42 time to evaluate : 0.446 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 20 ARG Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 44 optimal weight: 0.6980 chunk 40 optimal weight: 10.0000 chunk 22 optimal weight: 0.3980 chunk 13 optimal weight: 0.0030 chunk 27 optimal weight: 1.9990 chunk 21 optimal weight: 0.6980 chunk 41 optimal weight: 0.8980 chunk 16 optimal weight: 0.2980 chunk 25 optimal weight: 1.9990 chunk 30 optimal weight: 1.9990 chunk 48 optimal weight: 0.7980 overall best weight: 0.4190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3638 r_free = 0.3638 target = 0.145454 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3299 r_free = 0.3299 target = 0.116031 restraints weight = 4578.154| |-----------------------------------------------------------------------------| r_work (start): 0.3290 rms_B_bonded: 1.70 r_work: 0.3167 rms_B_bonded: 2.34 restraints_weight: 0.5000 r_work: 0.3029 rms_B_bonded: 3.80 restraints_weight: 0.2500 r_work (final): 0.3029 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7494 moved from start: 0.0865 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 4318 Z= 0.182 Angle : 0.529 7.690 5850 Z= 0.261 Chirality : 0.039 0.157 688 Planarity : 0.004 0.048 711 Dihedral : 5.788 55.271 625 Min Nonbonded Distance : 2.619 Molprobity Statistics. All-atom Clashscore : 6.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 1.33 % Allowed : 6.64 % Favored : 92.04 % 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: 2.55 (0.37), residues: 531 helix: 2.51 (0.25), residues: 400 sheet: -3.67 (0.86), residues: 20 loop : -0.36 (0.63), residues: 111 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 64 HIS 0.001 0.001 HIS A 360 PHE 0.007 0.001 PHE A 156 TYR 0.004 0.001 TYR A 263 ARG 0.005 0.001 ARG A 223 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 54 time to evaluate : 0.472 Fit side-chains REVERT: B 30 ARG cc_start: 0.7129 (ttt90) cc_final: 0.6116 (mmp-170) REVERT: B 66 VAL cc_start: 0.7597 (t) cc_final: 0.7357 (m) REVERT: A 167 GLU cc_start: 0.8279 (mt-10) cc_final: 0.7872 (mt-10) REVERT: A 189 GLU cc_start: 0.7548 (OUTLIER) cc_final: 0.7188 (tt0) REVERT: A 231 ARG cc_start: 0.6804 (ttm-80) cc_final: 0.5616 (mmp-170) REVERT: A 294 GLN cc_start: 0.8086 (tm-30) cc_final: 0.7714 (tm-30) REVERT: A 317 LEU cc_start: 0.8065 (mm) cc_final: 0.7348 (tp) outliers start: 6 outliers final: 1 residues processed: 57 average time/residue: 1.3655 time to fit residues: 80.5833 Evaluate side-chains 53 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 51 time to evaluate : 0.482 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 320 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 6 optimal weight: 0.0980 chunk 8 optimal weight: 0.8980 chunk 12 optimal weight: 0.5980 chunk 25 optimal weight: 2.9990 chunk 32 optimal weight: 0.8980 chunk 13 optimal weight: 0.6980 chunk 10 optimal weight: 0.6980 chunk 27 optimal weight: 1.9990 chunk 3 optimal weight: 0.7980 chunk 20 optimal weight: 2.9990 chunk 49 optimal weight: 1.9990 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 34 GLN ** A 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.144015 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3275 r_free = 0.3275 target = 0.114565 restraints weight = 4629.027| |-----------------------------------------------------------------------------| r_work (start): 0.3273 rms_B_bonded: 1.69 r_work: 0.3153 rms_B_bonded: 2.31 restraints_weight: 0.5000 r_work: 0.3019 rms_B_bonded: 3.72 restraints_weight: 0.2500 r_work (final): 0.3019 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7529 moved from start: 0.1071 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 4318 Z= 0.207 Angle : 0.524 6.734 5850 Z= 0.259 Chirality : 0.039 0.156 688 Planarity : 0.004 0.048 711 Dihedral : 4.894 30.473 621 Min Nonbonded Distance : 2.610 Molprobity Statistics. All-atom Clashscore : 6.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 1.77 % Allowed : 8.41 % Favored : 89.82 % 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: 2.56 (0.37), residues: 531 helix: 2.55 (0.25), residues: 400 sheet: -3.76 (0.80), residues: 20 loop : -0.46 (0.62), residues: 111 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 64 HIS 0.002 0.001 HIS A 360 PHE 0.008 0.001 PHE A 261 TYR 0.006 0.001 TYR A 137 ARG 0.005 0.001 ARG A 228 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 52 time to evaluate : 0.473 Fit side-chains REVERT: B 30 ARG cc_start: 0.7179 (ttt90) cc_final: 0.6186 (mmp-170) REVERT: A 91 MET cc_start: 0.7746 (OUTLIER) cc_final: 0.7541 (mmp) REVERT: A 121 MET cc_start: 0.7777 (mmp) cc_final: 0.7568 (mmm) REVERT: A 167 GLU cc_start: 0.8263 (mt-10) cc_final: 0.7910 (mt-10) REVERT: A 189 GLU cc_start: 0.7693 (OUTLIER) cc_final: 0.7351 (tt0) REVERT: A 231 ARG cc_start: 0.6837 (ttm-80) cc_final: 0.5563 (mmp-170) REVERT: A 311 ARG cc_start: 0.6316 (mtm180) cc_final: 0.5934 (mtt180) REVERT: A 317 LEU cc_start: 0.8118 (mm) cc_final: 0.7390 (tp) outliers start: 8 outliers final: 0 residues processed: 56 average time/residue: 1.4024 time to fit residues: 81.5702 Evaluate side-chains 50 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 48 time to evaluate : 0.438 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 91 MET Chi-restraints excluded: chain A residue 189 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 34 optimal weight: 0.9990 chunk 28 optimal weight: 2.9990 chunk 39 optimal weight: 1.9990 chunk 50 optimal weight: 0.9990 chunk 17 optimal weight: 0.9980 chunk 14 optimal weight: 0.7980 chunk 48 optimal weight: 0.6980 chunk 31 optimal weight: 0.0070 chunk 3 optimal weight: 0.7980 chunk 16 optimal weight: 0.9990 chunk 20 optimal weight: 0.9980 overall best weight: 0.6598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3707 r_free = 0.3707 target = 0.147321 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3345 r_free = 0.3345 target = 0.116671 restraints weight = 4572.278| |-----------------------------------------------------------------------------| r_work (start): 0.3360 rms_B_bonded: 1.81 r_work: 0.3216 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.3065 rms_B_bonded: 4.23 restraints_weight: 0.2500 r_work (final): 0.3065 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7960 moved from start: 0.1254 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 4318 Z= 0.223 Angle : 0.525 6.388 5850 Z= 0.260 Chirality : 0.039 0.152 688 Planarity : 0.004 0.050 711 Dihedral : 4.667 26.224 621 Min Nonbonded Distance : 2.611 Molprobity Statistics. All-atom Clashscore : 6.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 1.55 % Allowed : 11.06 % Favored : 87.39 % 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: 2.59 (0.37), residues: 531 helix: 2.58 (0.25), residues: 399 sheet: -3.48 (0.81), residues: 22 loop : -0.47 (0.61), residues: 110 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 64 HIS 0.002 0.001 HIS A 360 PHE 0.009 0.001 PHE A 261 TYR 0.004 0.001 TYR A 173 ARG 0.006 0.001 ARG A 228 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 61 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 54 time to evaluate : 0.379 Fit side-chains REVERT: B 30 ARG cc_start: 0.7438 (ttt90) cc_final: 0.6422 (mmp-170) REVERT: A 91 MET cc_start: 0.8132 (OUTLIER) cc_final: 0.7918 (mmp) REVERT: A 167 GLU cc_start: 0.8574 (mt-10) cc_final: 0.8303 (mt-10) REVERT: A 189 GLU cc_start: 0.8146 (OUTLIER) cc_final: 0.7849 (tt0) REVERT: A 294 GLN cc_start: 0.8386 (tm-30) cc_final: 0.7956 (tt0) REVERT: A 311 ARG cc_start: 0.6581 (mtm180) cc_final: 0.6201 (mtt180) REVERT: A 317 LEU cc_start: 0.8232 (mm) cc_final: 0.7533 (tp) outliers start: 7 outliers final: 1 residues processed: 57 average time/residue: 1.6595 time to fit residues: 98.1015 Evaluate side-chains 52 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 49 time to evaluate : 0.452 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 66 VAL Chi-restraints excluded: chain A residue 91 MET Chi-restraints excluded: chain A residue 189 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 29 optimal weight: 0.6980 chunk 18 optimal weight: 5.9990 chunk 19 optimal weight: 0.9990 chunk 48 optimal weight: 0.9990 chunk 42 optimal weight: 4.9990 chunk 36 optimal weight: 0.9980 chunk 35 optimal weight: 3.9990 chunk 49 optimal weight: 0.9990 chunk 39 optimal weight: 0.9980 chunk 24 optimal weight: 0.9990 chunk 41 optimal weight: 0.0670 overall best weight: 0.7520 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3695 r_free = 0.3695 target = 0.146156 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3332 r_free = 0.3332 target = 0.115505 restraints weight = 4639.204| |-----------------------------------------------------------------------------| r_work (start): 0.3348 rms_B_bonded: 1.82 r_work: 0.3199 rms_B_bonded: 2.62 restraints_weight: 0.5000 r_work: 0.3052 rms_B_bonded: 4.24 restraints_weight: 0.2500 r_work (final): 0.3052 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7969 moved from start: 0.1341 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 4318 Z= 0.242 Angle : 0.540 7.602 5850 Z= 0.265 Chirality : 0.039 0.151 688 Planarity : 0.004 0.051 711 Dihedral : 4.647 24.342 621 Min Nonbonded Distance : 2.557 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.51 % Favored : 98.49 % Rotamer: Outliers : 2.21 % Allowed : 11.73 % Favored : 86.06 % 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: 2.56 (0.37), residues: 531 helix: 2.56 (0.25), residues: 399 sheet: -3.38 (0.84), residues: 22 loop : -0.48 (0.61), residues: 110 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 64 HIS 0.002 0.001 HIS A 360 PHE 0.010 0.001 PHE A 261 TYR 0.006 0.001 TYR A 137 ARG 0.006 0.001 ARG A 273 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 59 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 49 time to evaluate : 0.494 Fit side-chains REVERT: B 20 ARG cc_start: 0.7752 (OUTLIER) cc_final: 0.6870 (ttp80) REVERT: B 30 ARG cc_start: 0.7490 (ttt90) cc_final: 0.6443 (mmp-170) REVERT: A 23 GLU cc_start: 0.7159 (pm20) cc_final: 0.6284 (tt0) REVERT: A 91 MET cc_start: 0.8294 (OUTLIER) cc_final: 0.8038 (mmp) REVERT: A 167 GLU cc_start: 0.8583 (mt-10) cc_final: 0.8314 (mt-10) REVERT: A 189 GLU cc_start: 0.8150 (OUTLIER) cc_final: 0.7857 (tt0) REVERT: A 317 LEU cc_start: 0.8310 (mm) cc_final: 0.7763 (tt) outliers start: 10 outliers final: 1 residues processed: 55 average time/residue: 1.5669 time to fit residues: 89.0207 Evaluate side-chains 50 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 46 time to evaluate : 0.509 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 20 ARG Chi-restraints excluded: chain B residue 66 VAL Chi-restraints excluded: chain A residue 91 MET Chi-restraints excluded: chain A residue 189 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 44 optimal weight: 1.9990 chunk 36 optimal weight: 0.0970 chunk 51 optimal weight: 1.9990 chunk 18 optimal weight: 3.9990 chunk 47 optimal weight: 1.9990 chunk 46 optimal weight: 0.7980 chunk 52 optimal weight: 0.9980 chunk 37 optimal weight: 0.6980 chunk 14 optimal weight: 0.4980 chunk 16 optimal weight: 0.7980 chunk 28 optimal weight: 2.9990 overall best weight: 0.5778 ------------------------------------------------------------------------------- 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 = 0.3700 r_free = 0.3700 target = 0.146819 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3343 r_free = 0.3343 target = 0.116393 restraints weight = 4564.645| |-----------------------------------------------------------------------------| r_work (start): 0.3357 rms_B_bonded: 1.80 r_work: 0.3210 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3064 rms_B_bonded: 4.22 restraints_weight: 0.2500 r_work (final): 0.3064 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7960 moved from start: 0.1385 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 4318 Z= 0.204 Angle : 0.521 7.046 5850 Z= 0.255 Chirality : 0.039 0.151 688 Planarity : 0.004 0.050 711 Dihedral : 4.632 24.029 621 Min Nonbonded Distance : 2.611 Molprobity Statistics. All-atom Clashscore : 6.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Rotamer: Outliers : 1.99 % Allowed : 12.39 % Favored : 85.62 % 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: 2.76 (0.37), residues: 531 helix: 2.75 (0.25), residues: 393 sheet: -3.48 (0.78), residues: 22 loop : -0.38 (0.59), residues: 116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 64 HIS 0.002 0.001 HIS A 360 PHE 0.009 0.001 PHE A 261 TYR 0.006 0.001 TYR A 302 ARG 0.007 0.001 ARG A 273 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 51 time to evaluate : 0.490 Fit side-chains REVERT: B 20 ARG cc_start: 0.7755 (OUTLIER) cc_final: 0.6868 (ttp80) REVERT: B 30 ARG cc_start: 0.7489 (ttt90) cc_final: 0.6449 (mmp-170) REVERT: A 23 GLU cc_start: 0.7069 (pm20) cc_final: 0.6199 (tt0) REVERT: A 91 MET cc_start: 0.8306 (OUTLIER) cc_final: 0.8057 (mmp) REVERT: A 167 GLU cc_start: 0.8600 (mt-10) cc_final: 0.8342 (mt-10) REVERT: A 189 GLU cc_start: 0.8139 (OUTLIER) cc_final: 0.7853 (tt0) REVERT: A 317 LEU cc_start: 0.8314 (mm) cc_final: 0.7768 (tt) outliers start: 9 outliers final: 2 residues processed: 56 average time/residue: 1.1686 time to fit residues: 68.0873 Evaluate side-chains 54 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 49 time to evaluate : 0.444 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 20 ARG Chi-restraints excluded: chain B residue 66 VAL Chi-restraints excluded: chain A residue 91 MET Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 272 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 20 optimal weight: 2.9990 chunk 32 optimal weight: 0.9980 chunk 15 optimal weight: 0.7980 chunk 26 optimal weight: 0.9980 chunk 43 optimal weight: 3.9990 chunk 4 optimal weight: 0.5980 chunk 19 optimal weight: 0.9980 chunk 46 optimal weight: 0.9980 chunk 17 optimal weight: 0.8980 chunk 3 optimal weight: 0.8980 chunk 14 optimal weight: 0.8980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3688 r_free = 0.3688 target = 0.145625 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3331 r_free = 0.3331 target = 0.115361 restraints weight = 4573.100| |-----------------------------------------------------------------------------| r_work (start): 0.3344 rms_B_bonded: 1.75 r_work: 0.3203 rms_B_bonded: 2.50 restraints_weight: 0.5000 r_work: 0.3059 rms_B_bonded: 4.04 restraints_weight: 0.2500 r_work (final): 0.3059 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7941 moved from start: 0.1452 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 4318 Z= 0.253 Angle : 0.535 7.428 5850 Z= 0.263 Chirality : 0.040 0.150 688 Planarity : 0.004 0.050 711 Dihedral : 4.822 26.139 621 Min Nonbonded Distance : 2.607 Molprobity Statistics. All-atom Clashscore : 6.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.07 % Favored : 97.93 % Rotamer: Outliers : 1.77 % Allowed : 13.27 % Favored : 84.96 % 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: 2.67 (0.37), residues: 531 helix: 2.67 (0.25), residues: 393 sheet: -3.59 (0.79), residues: 22 loop : -0.34 (0.59), residues: 116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 64 HIS 0.003 0.001 HIS A 360 PHE 0.010 0.001 PHE A 261 TYR 0.008 0.001 TYR A 302 ARG 0.007 0.001 ARG A 273 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 57 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 49 time to evaluate : 0.441 Fit side-chains REVERT: B 20 ARG cc_start: 0.7732 (OUTLIER) cc_final: 0.6838 (ttp80) REVERT: B 30 ARG cc_start: 0.7416 (ttt90) cc_final: 0.6393 (mmp-170) REVERT: A 23 GLU cc_start: 0.7054 (pm20) cc_final: 0.6156 (tt0) REVERT: A 167 GLU cc_start: 0.8558 (mt-10) cc_final: 0.8297 (mt-10) REVERT: A 189 GLU cc_start: 0.8127 (OUTLIER) cc_final: 0.7846 (tt0) REVERT: A 294 GLN cc_start: 0.8347 (tm-30) cc_final: 0.7901 (tt0) REVERT: A 317 LEU cc_start: 0.8249 (mm) cc_final: 0.7731 (tt) outliers start: 8 outliers final: 3 residues processed: 53 average time/residue: 1.3709 time to fit residues: 75.2881 Evaluate side-chains 53 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 48 time to evaluate : 0.478 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 20 ARG Chi-restraints excluded: chain B residue 66 VAL Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 278 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 28 optimal weight: 2.9990 chunk 39 optimal weight: 0.0370 chunk 4 optimal weight: 0.4980 chunk 3 optimal weight: 0.5980 chunk 14 optimal weight: 0.7980 chunk 43 optimal weight: 3.9990 chunk 40 optimal weight: 0.7980 chunk 47 optimal weight: 1.9990 chunk 45 optimal weight: 0.5980 chunk 38 optimal weight: 0.6980 chunk 16 optimal weight: 0.6980 overall best weight: 0.4858 ------------------------------------------------------------------------------- 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 = 0.3707 r_free = 0.3707 target = 0.147487 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3356 r_free = 0.3356 target = 0.117357 restraints weight = 4533.934| |-----------------------------------------------------------------------------| r_work (start): 0.3364 rms_B_bonded: 1.76 r_work: 0.3222 rms_B_bonded: 2.52 restraints_weight: 0.5000 r_work: 0.3079 rms_B_bonded: 4.07 restraints_weight: 0.2500 r_work (final): 0.3079 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7925 moved from start: 0.1493 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 4318 Z= 0.182 Angle : 0.505 7.604 5850 Z= 0.247 Chirality : 0.038 0.149 688 Planarity : 0.004 0.049 711 Dihedral : 4.846 29.977 621 Min Nonbonded Distance : 2.617 Molprobity Statistics. All-atom Clashscore : 6.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.51 % Favored : 98.49 % Rotamer: Outliers : 1.33 % Allowed : 14.16 % Favored : 84.51 % 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: 2.82 (0.37), residues: 531 helix: 2.78 (0.25), residues: 393 sheet: -3.43 (0.80), residues: 22 loop : -0.32 (0.58), residues: 116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 64 HIS 0.001 0.001 HIS A 360 PHE 0.008 0.001 PHE A 261 TYR 0.008 0.001 TYR A 302 ARG 0.006 0.000 ARG A 273 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 55 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 49 time to evaluate : 0.446 Fit side-chains REVERT: B 20 ARG cc_start: 0.7721 (OUTLIER) cc_final: 0.6855 (ttp80) REVERT: B 30 ARG cc_start: 0.7411 (ttt90) cc_final: 0.6394 (mmp-170) REVERT: A 23 GLU cc_start: 0.7050 (pm20) cc_final: 0.6164 (tt0) REVERT: A 189 GLU cc_start: 0.8096 (OUTLIER) cc_final: 0.7821 (tt0) REVERT: A 294 GLN cc_start: 0.8232 (tm-30) cc_final: 0.7774 (tt0) REVERT: A 317 LEU cc_start: 0.8285 (mm) cc_final: 0.7768 (tt) outliers start: 6 outliers final: 3 residues processed: 52 average time/residue: 1.2869 time to fit residues: 69.5166 Evaluate side-chains 53 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 48 time to evaluate : 0.457 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 20 ARG Chi-restraints excluded: chain B residue 66 VAL Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 278 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 20 optimal weight: 0.9990 chunk 5 optimal weight: 0.7980 chunk 25 optimal weight: 0.9980 chunk 10 optimal weight: 1.9990 chunk 38 optimal weight: 0.9990 chunk 52 optimal weight: 0.9990 chunk 47 optimal weight: 0.9990 chunk 7 optimal weight: 1.9990 chunk 15 optimal weight: 0.8980 chunk 21 optimal weight: 0.3980 chunk 23 optimal weight: 0.5980 overall best weight: 0.7380 ------------------------------------------------------------------------------- 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 = 0.3713 r_free = 0.3713 target = 0.147720 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.116810 restraints weight = 4616.614| |-----------------------------------------------------------------------------| r_work (start): 0.3345 rms_B_bonded: 1.85 r_work: 0.3191 rms_B_bonded: 2.67 restraints_weight: 0.5000 r_work: 0.3044 rms_B_bonded: 4.31 restraints_weight: 0.2500 r_work (final): 0.3044 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7967 moved from start: 0.1530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 4318 Z= 0.236 Angle : 0.527 7.880 5850 Z= 0.259 Chirality : 0.039 0.149 688 Planarity : 0.004 0.049 711 Dihedral : 4.955 31.044 621 Min Nonbonded Distance : 2.609 Molprobity Statistics. All-atom Clashscore : 6.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.07 % Favored : 97.93 % Rotamer: Outliers : 1.33 % Allowed : 13.94 % Favored : 84.73 % 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: 2.71 (0.37), residues: 531 helix: 2.70 (0.25), residues: 393 sheet: -3.52 (0.81), residues: 22 loop : -0.34 (0.58), residues: 116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 64 HIS 0.003 0.001 HIS A 360 PHE 0.010 0.001 PHE A 261 TYR 0.011 0.001 TYR A 302 ARG 0.006 0.001 ARG A 273 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 55 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 49 time to evaluate : 0.454 Fit side-chains REVERT: B 20 ARG cc_start: 0.7751 (OUTLIER) cc_final: 0.6892 (ttp80) REVERT: B 30 ARG cc_start: 0.7439 (ttt90) cc_final: 0.6418 (mmp-170) REVERT: A 189 GLU cc_start: 0.8154 (OUTLIER) cc_final: 0.7889 (tt0) REVERT: A 294 GLN cc_start: 0.8304 (tm-30) cc_final: 0.7885 (tt0) REVERT: A 311 ARG cc_start: 0.6467 (mtt180) cc_final: 0.6206 (ptt180) REVERT: A 317 LEU cc_start: 0.8259 (mm) cc_final: 0.7739 (tt) outliers start: 6 outliers final: 4 residues processed: 52 average time/residue: 1.3157 time to fit residues: 71.0035 Evaluate side-chains 53 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 47 time to evaluate : 0.484 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 20 ARG Chi-restraints excluded: chain B residue 66 VAL Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 368 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 32 optimal weight: 0.7980 chunk 44 optimal weight: 0.5980 chunk 4 optimal weight: 0.8980 chunk 1 optimal weight: 4.9990 chunk 6 optimal weight: 0.6980 chunk 43 optimal weight: 3.9990 chunk 40 optimal weight: 0.0770 chunk 29 optimal weight: 0.7980 chunk 7 optimal weight: 1.9990 chunk 31 optimal weight: 1.9990 chunk 47 optimal weight: 1.9990 overall best weight: 0.5938 ------------------------------------------------------------------------------- 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 = 0.3697 r_free = 0.3697 target = 0.146424 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3349 r_free = 0.3349 target = 0.116646 restraints weight = 4535.920| |-----------------------------------------------------------------------------| r_work (start): 0.3363 rms_B_bonded: 1.73 r_work: 0.3223 rms_B_bonded: 2.47 restraints_weight: 0.5000 r_work: 0.3076 rms_B_bonded: 4.03 restraints_weight: 0.2500 r_work (final): 0.3076 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7928 moved from start: 0.1564 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 4318 Z= 0.211 Angle : 0.530 8.144 5850 Z= 0.260 Chirality : 0.039 0.149 688 Planarity : 0.004 0.049 711 Dihedral : 4.954 31.681 621 Min Nonbonded Distance : 2.574 Molprobity Statistics. All-atom Clashscore : 6.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.51 % Favored : 98.49 % Rotamer: Outliers : 1.33 % Allowed : 14.38 % Favored : 84.29 % 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: 2.76 (0.37), residues: 531 helix: 2.73 (0.25), residues: 393 sheet: -3.42 (0.83), residues: 22 loop : -0.33 (0.58), residues: 116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 64 HIS 0.002 0.001 HIS A 360 PHE 0.008 0.001 PHE A 261 TYR 0.013 0.001 TYR A 302 ARG 0.006 0.001 ARG A 273 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1062 Ramachandran restraints generated. 531 Oldfield, 0 Emsley, 531 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 50 time to evaluate : 0.494 Fit side-chains REVERT: B 20 ARG cc_start: 0.7737 (OUTLIER) cc_final: 0.6841 (ttp80) REVERT: B 30 ARG cc_start: 0.7404 (ttt90) cc_final: 0.6390 (mmp-170) REVERT: A 23 GLU cc_start: 0.6903 (pm20) cc_final: 0.6140 (tt0) REVERT: A 189 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7824 (tt0) REVERT: A 294 GLN cc_start: 0.8244 (tm-30) cc_final: 0.7876 (tt0) REVERT: A 311 ARG cc_start: 0.6454 (mtt180) cc_final: 0.6197 (ptt180) REVERT: A 317 LEU cc_start: 0.8285 (mm) cc_final: 0.7775 (tt) outliers start: 6 outliers final: 4 residues processed: 53 average time/residue: 1.3891 time to fit residues: 76.3781 Evaluate side-chains 53 residues out of total 460 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 47 time to evaluate : 0.511 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 20 ARG Chi-restraints excluded: chain B residue 66 VAL Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 278 ILE Chi-restraints excluded: chain A residue 368 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 53 random chunks: chunk 13 optimal weight: 0.9990 chunk 10 optimal weight: 2.9990 chunk 3 optimal weight: 0.8980 chunk 24 optimal weight: 0.9980 chunk 2 optimal weight: 0.4980 chunk 25 optimal weight: 0.7980 chunk 39 optimal weight: 0.6980 chunk 40 optimal weight: 0.4980 chunk 29 optimal weight: 0.8980 chunk 5 optimal weight: 0.7980 chunk 37 optimal weight: 0.5980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 275 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3696 r_free = 0.3696 target = 0.146261 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.116403 restraints weight = 4544.291| |-----------------------------------------------------------------------------| r_work (start): 0.3357 rms_B_bonded: 1.74 r_work: 0.3219 rms_B_bonded: 2.46 restraints_weight: 0.5000 r_work: 0.3074 rms_B_bonded: 4.02 restraints_weight: 0.2500 r_work (final): 0.3074 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7926 moved from start: 0.1607 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 4318 Z= 0.216 Angle : 0.542 8.218 5850 Z= 0.264 Chirality : 0.039 0.149 688 Planarity : 0.004 0.049 711 Dihedral : 4.949 31.670 621 Min Nonbonded Distance : 2.553 Molprobity Statistics. All-atom Clashscore : 6.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 1.55 % Allowed : 14.38 % Favored : 84.07 % 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: 2.69 (0.37), residues: 531 helix: 2.69 (0.25), residues: 393 sheet: -3.44 (0.83), residues: 22 loop : -0.37 (0.58), residues: 116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 64 HIS 0.002 0.001 HIS A 360 PHE 0.009 0.001 PHE A 261 TYR 0.014 0.001 TYR A 302 ARG 0.006 0.001 ARG A 273 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3302.63 seconds wall clock time: 58 minutes 35.46 seconds (3515.46 seconds total)