Starting phenix.real_space_refine on Sun Mar 10 22:45:09 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h1j_34428/03_2024/8h1j_34428.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h1j_34428/03_2024/8h1j_34428.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h1j_34428/03_2024/8h1j_34428.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h1j_34428/03_2024/8h1j_34428.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h1j_34428/03_2024/8h1j_34428.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h1j_34428/03_2024/8h1j_34428.pdb" } resolution = 3.1 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 ------------------------------------------------------------------------------- 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= 0.004 sd= 0.134 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: 6 Type Number sf(0) Gaussians Zn 1 6.06 5 P 134 5.49 5 S 6 5.16 5 C 3147 2.51 5 N 1063 2.21 5 O 1422 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 5773 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 2930 Number of conformers: 1 Conformer: "" Number of residues, atoms: 362, 2930 Classifications: {'peptide': 362} Link IDs: {'PTRANS': 11, 'TRANS': 350} Chain breaks: 1 Chain: "C" Number of atoms: 454 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 454 Classifications: {'DNA': 22} Link IDs: {'rna3p': 21} Chain: "B" Number of atoms: 2185 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 2185 Classifications: {'RNA': 102} Modifications used: {'rna2p_pur': 4, 'rna2p_pyr': 3, 'rna3p_pur': 52, 'rna3p_pyr': 43} Link IDs: {'rna2p': 7, 'rna3p': 94} Chain breaks: 2 Chain: "D" Number of atoms: 203 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 203 Classifications: {'DNA': 10} Link IDs: {'rna3p': 9} Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 2567 SG CYS A 331 56.562 13.710 50.711 1.00192.35 S ATOM 2591 SG CYS A 334 56.015 10.341 49.439 1.00215.36 S ATOM 2728 SG CYS A 351 54.453 10.050 52.311 1.00222.37 S ATOM 2749 SG CYS A 354 57.190 11.215 52.766 1.00225.00 S Time building chain proxies: 4.12, per 1000 atoms: 0.71 Number of scatterers: 5773 At special positions: 0 Unit cell: (77.024, 102.256, 104.912, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 1 29.99 S 6 16.00 P 134 15.00 O 1422 8.00 N 1063 7.00 C 3147 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: 3.22 Conformation dependent library (CDL) restraints added in 713.9 milliseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A 501 " pdb="ZN ZN A 501 " - pdb=" SG CYS A 331 " pdb="ZN ZN A 501 " - pdb=" SG CYS A 351 " pdb="ZN ZN A 501 " - pdb=" SG CYS A 354 " pdb="ZN ZN A 501 " - pdb=" SG CYS A 334 " Number of angles added : 6 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 674 Finding SS restraints... Secondary structure from input PDB file: 9 helices and 4 sheets defined 48.6% alpha, 20.4% beta 57 base pairs and 83 stacking pairs defined. Time for finding SS restraints: 2.69 Creating SS restraints... Processing helix chain 'A' and resid 14 through 47 Processing helix chain 'A' and resid 51 through 65 Processing helix chain 'A' and resid 68 through 73 removed outlier: 3.857A pdb=" N LEU A 71 " --> pdb=" O THR A 68 " (cutoff:3.500A) Processing helix chain 'A' and resid 75 through 99 removed outlier: 3.711A pdb=" N LEU A 79 " --> pdb=" O ASP A 75 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N LYS A 98 " --> pdb=" O PHE A 94 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N GLN A 99 " --> pdb=" O ARG A 95 " (cutoff:3.500A) Processing helix chain 'A' and resid 214 through 232 Processing helix chain 'A' and resid 236 through 271 Processing helix chain 'A' and resid 299 through 315 Processing helix chain 'A' and resid 338 through 343 Processing helix chain 'A' and resid 360 through 377 Processing sheet with id=AA1, first strand: chain 'A' and resid 116 through 121 removed outlier: 3.935A pdb=" N GLU A 116 " --> pdb=" O ARG A 161 " (cutoff:3.500A) removed outlier: 9.100A pdb=" N LYS A 153 " --> pdb=" O GLU A 176 " (cutoff:3.500A) removed outlier: 8.318A pdb=" N GLU A 176 " --> pdb=" O LYS A 153 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N LEU A 155 " --> pdb=" O GLU A 174 " (cutoff:3.500A) removed outlier: 8.278A pdb=" N GLU A 174 " --> pdb=" O LEU A 155 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N VAL A 157 " --> pdb=" O LEU A 172 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N LEU A 172 " --> pdb=" O VAL A 157 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N VAL A 159 " --> pdb=" O SER A 170 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N SER A 170 " --> pdb=" O VAL A 159 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ARG A 161 " --> pdb=" O GLU A 168 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N GLU A 168 " --> pdb=" O ARG A 161 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N HIS A 163 " --> pdb=" O HIS A 166 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR A 167 " --> pdb=" O LEU A 11 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ARG A 10 " --> pdb=" O LYS A 145 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N LYS A 143 " --> pdb=" O TYR A 12 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN A 128 " --> pdb=" O LYS A 135 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 185 through 190 removed outlier: 6.761A pdb=" N PHE A 186 " --> pdb=" O TYR A 272 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLU A 278 " --> pdb=" O VAL A 190 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N GLU A 273 " --> pdb=" O LEU A 317 " (cutoff:3.500A) removed outlier: 7.698A pdb=" N SER A 319 " --> pdb=" O GLU A 273 " (cutoff:3.500A) removed outlier: 6.214A pdb=" N ILE A 275 " --> pdb=" O SER A 319 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N VAL A 321 " --> pdb=" O ILE A 275 " (cutoff:3.500A) removed outlier: 6.946A pdb=" N THR A 277 " --> pdb=" O VAL A 321 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 196 through 201 Processing sheet with id=AA4, first strand: chain 'A' and resid 348 through 351 removed outlier: 3.918A pdb=" N TRP A 349 " --> pdb=" O HIS A 358 " (cutoff:3.500A) 171 hydrogen bonds defined for protein. 489 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 139 hydrogen bonds 238 hydrogen bond angles 0 basepair planarities 57 basepair parallelities 83 stacking parallelities Total time for adding SS restraints: 2.57 Time building geometry restraints manager: 3.33 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 1031 1.33 - 1.45: 2200 1.45 - 1.57: 2666 1.57 - 1.69: 263 1.69 - 1.81: 7 Bond restraints: 6167 Sorted by residual: bond pdb=" C1' G B -45 " pdb=" N9 G B -45 " ideal model delta sigma weight residual 1.475 1.455 0.020 1.50e-02 4.44e+03 1.78e+00 bond pdb=" O5' C B-107 " pdb=" C5' C B-107 " ideal model delta sigma weight residual 1.420 1.439 -0.019 1.50e-02 4.44e+03 1.64e+00 bond pdb=" N9 G B -45 " pdb=" C4 G B -45 " ideal model delta sigma weight residual 1.375 1.400 -0.025 2.00e-02 2.50e+03 1.62e+00 bond pdb=" CB TRP A 313 " pdb=" CG TRP A 313 " ideal model delta sigma weight residual 1.498 1.461 0.037 3.10e-02 1.04e+03 1.41e+00 bond pdb=" C5 DC D -8 " pdb=" C6 DC D -8 " ideal model delta sigma weight residual 1.337 1.360 -0.023 2.00e-02 2.50e+03 1.37e+00 ... (remaining 6162 not shown) Histogram of bond angle deviations from ideal: 99.29 - 106.23: 782 106.23 - 113.17: 3497 113.17 - 120.10: 2197 120.10 - 127.04: 2136 127.04 - 133.98: 340 Bond angle restraints: 8952 Sorted by residual: angle pdb=" N VAL A 346 " pdb=" CA VAL A 346 " pdb=" C VAL A 346 " ideal model delta sigma weight residual 106.21 109.76 -3.55 1.07e+00 8.73e-01 1.10e+01 angle pdb=" O3' C B-107 " pdb=" C3' C B-107 " pdb=" C2' C B-107 " ideal model delta sigma weight residual 113.70 109.43 4.27 1.50e+00 4.44e-01 8.09e+00 angle pdb=" CA TYR A 309 " pdb=" CB TYR A 309 " pdb=" CG TYR A 309 " ideal model delta sigma weight residual 113.90 118.12 -4.22 1.80e+00 3.09e-01 5.49e+00 angle pdb=" C HIS A 34 " pdb=" N PHE A 35 " pdb=" CA PHE A 35 " ideal model delta sigma weight residual 121.14 117.32 3.82 1.75e+00 3.27e-01 4.76e+00 angle pdb=" CA VAL A 346 " pdb=" C VAL A 346 " pdb=" O VAL A 346 " ideal model delta sigma weight residual 122.63 120.76 1.87 8.70e-01 1.32e+00 4.64e+00 ... (remaining 8947 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.12: 3010 18.12 - 36.25: 360 36.25 - 54.37: 229 54.37 - 72.49: 140 72.49 - 90.62: 27 Dihedral angle restraints: 3766 sinusoidal: 2717 harmonic: 1049 Sorted by residual: dihedral pdb=" CA PHE A 35 " pdb=" C PHE A 35 " pdb=" N LEU A 36 " pdb=" CA LEU A 36 " ideal model delta harmonic sigma weight residual 180.00 164.48 15.52 0 5.00e+00 4.00e-02 9.63e+00 dihedral pdb=" N LEU A 222 " pdb=" CA LEU A 222 " pdb=" CB LEU A 222 " pdb=" CG LEU A 222 " ideal model delta sinusoidal sigma weight residual -180.00 -120.80 -59.20 3 1.50e+01 4.44e-03 9.48e+00 dihedral pdb=" CA LYS A 143 " pdb=" CB LYS A 143 " pdb=" CG LYS A 143 " pdb=" CD LYS A 143 " ideal model delta sinusoidal sigma weight residual -60.00 -118.40 58.40 3 1.50e+01 4.44e-03 9.46e+00 ... (remaining 3763 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 805 0.033 - 0.067: 201 0.067 - 0.100: 47 0.100 - 0.134: 13 0.134 - 0.167: 4 Chirality restraints: 1070 Sorted by residual: chirality pdb=" C1' A B -88 " pdb=" O4' A B -88 " pdb=" C2' A B -88 " pdb=" N9 A B -88 " both_signs ideal model delta sigma weight residual False 2.46 2.29 0.17 2.00e-01 2.50e+01 6.97e-01 chirality pdb=" CA PHE A 35 " pdb=" N PHE A 35 " pdb=" C PHE A 35 " pdb=" CB PHE A 35 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.53e-01 chirality pdb=" C3' C B-107 " pdb=" C4' C B-107 " pdb=" O3' C B-107 " pdb=" C2' C B-107 " both_signs ideal model delta sigma weight residual False -2.48 -2.62 0.14 2.00e-01 2.50e+01 5.13e-01 ... (remaining 1067 not shown) Planarity restraints: 648 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DA C 21 " -0.029 2.00e-02 2.50e+03 1.26e-02 4.34e+00 pdb=" N9 DA C 21 " 0.005 2.00e-02 2.50e+03 pdb=" C8 DA C 21 " 0.010 2.00e-02 2.50e+03 pdb=" N7 DA C 21 " 0.009 2.00e-02 2.50e+03 pdb=" C5 DA C 21 " 0.008 2.00e-02 2.50e+03 pdb=" C6 DA C 21 " -0.002 2.00e-02 2.50e+03 pdb=" N6 DA C 21 " -0.022 2.00e-02 2.50e+03 pdb=" N1 DA C 21 " 0.000 2.00e-02 2.50e+03 pdb=" C2 DA C 21 " 0.006 2.00e-02 2.50e+03 pdb=" N3 DA C 21 " 0.006 2.00e-02 2.50e+03 pdb=" C4 DA C 21 " 0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G B -96 " -0.026 2.00e-02 2.50e+03 1.09e-02 3.58e+00 pdb=" N9 G B -96 " 0.025 2.00e-02 2.50e+03 pdb=" C8 G B -96 " 0.002 2.00e-02 2.50e+03 pdb=" N7 G B -96 " 0.001 2.00e-02 2.50e+03 pdb=" C5 G B -96 " 0.002 2.00e-02 2.50e+03 pdb=" C6 G B -96 " -0.002 2.00e-02 2.50e+03 pdb=" O6 G B -96 " -0.008 2.00e-02 2.50e+03 pdb=" N1 G B -96 " -0.005 2.00e-02 2.50e+03 pdb=" C2 G B -96 " 0.003 2.00e-02 2.50e+03 pdb=" N2 G B -96 " 0.000 2.00e-02 2.50e+03 pdb=" N3 G B -96 " 0.005 2.00e-02 2.50e+03 pdb=" C4 G B -96 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PHE A 106 " 0.029 5.00e-02 4.00e+02 4.42e-02 3.12e+00 pdb=" N PRO A 107 " -0.076 5.00e-02 4.00e+02 pdb=" CA PRO A 107 " 0.023 5.00e-02 4.00e+02 pdb=" CD PRO A 107 " 0.025 5.00e-02 4.00e+02 ... (remaining 645 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.77: 1045 2.77 - 3.30: 5147 3.30 - 3.83: 11172 3.83 - 4.37: 13054 4.37 - 4.90: 18820 Nonbonded interactions: 49238 Sorted by model distance: nonbonded pdb=" N2 G B-112 " pdb=" N6 A B -86 " model vdw 2.232 2.560 nonbonded pdb=" O2' G B-111 " pdb=" N4 C B -85 " model vdw 2.293 2.520 nonbonded pdb=" NH1 ARG A 270 " pdb=" OP1 A B -1 " model vdw 2.303 2.520 nonbonded pdb=" NH1 ARG A 110 " pdb=" OP1 C B 5 " model vdw 2.347 2.520 nonbonded pdb=" OG1 THR A 114 " pdb=" OP1 DA C 8 " model vdw 2.356 2.440 ... (remaining 49233 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.050 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: 0.010 Extract box with map and model: 0.540 Check model and map are aligned: 0.090 Set scattering table: 0.060 Process input model: 25.050 Find NCS groups from input model: 0.130 Set up NCS constraints: 0.020 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.800 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 28.750 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6570 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 0.044 6167 Z= 0.287 Angle : 0.533 4.266 8952 Z= 0.306 Chirality : 0.034 0.167 1070 Planarity : 0.004 0.044 648 Dihedral : 22.060 90.616 3092 Min Nonbonded Distance : 2.232 Molprobity Statistics. All-atom Clashscore : 8.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.68 % Favored : 98.32 % Rotamer: Outliers : 5.19 % Allowed : 9.74 % Favored : 85.06 % 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: 2.19 (0.45), residues: 358 helix: 2.39 (0.37), residues: 173 sheet: 0.49 (0.60), residues: 81 loop : 0.79 (0.65), residues: 104 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 349 HIS 0.005 0.001 HIS A 163 PHE 0.026 0.002 PHE A 35 TYR 0.024 0.002 TYR A 309 ARG 0.002 0.000 ARG A 38 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 69 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 53 time to evaluate : 0.446 Fit side-chains revert: symmetry clash REVERT: A 20 LEU cc_start: 0.6814 (tp) cc_final: 0.6588 (tt) REVERT: A 48 LYS cc_start: 0.7205 (mmtt) cc_final: 0.6282 (pttt) REVERT: A 58 GLU cc_start: 0.7399 (mt-10) cc_final: 0.7176 (tt0) REVERT: A 95 ARG cc_start: 0.5955 (ttt90) cc_final: 0.5608 (ttp-110) REVERT: A 121 GLN cc_start: 0.8886 (OUTLIER) cc_final: 0.7918 (mp10) REVERT: A 149 ASP cc_start: 0.7883 (m-30) cc_final: 0.7430 (t70) REVERT: A 175 VAL cc_start: 0.7996 (t) cc_final: 0.7731 (m) REVERT: A 205 ARG cc_start: 0.6711 (mtt180) cc_final: 0.6226 (mtm110) REVERT: A 207 LYS cc_start: 0.7279 (tptm) cc_final: 0.6720 (ttmt) REVERT: A 210 GLN cc_start: 0.8743 (pt0) cc_final: 0.8465 (pt0) REVERT: A 233 LYS cc_start: 0.5881 (OUTLIER) cc_final: 0.5044 (mmtt) REVERT: A 245 LYS cc_start: 0.7923 (tttt) cc_final: 0.7696 (mttm) REVERT: A 248 ARG cc_start: 0.7397 (mmm-85) cc_final: 0.7114 (tpt-90) REVERT: A 252 ARG cc_start: 0.6381 (mtt180) cc_final: 0.5898 (mtp-110) REVERT: A 349 TRP cc_start: 0.7735 (p-90) cc_final: 0.5851 (p-90) REVERT: A 367 ASN cc_start: 0.6759 (m-40) cc_final: 0.6497 (m-40) REVERT: A 371 GLU cc_start: 0.7470 (tp30) cc_final: 0.7177 (tp30) outliers start: 16 outliers final: 7 residues processed: 69 average time/residue: 0.2900 time to fit residues: 23.9507 Evaluate side-chains 44 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 35 time to evaluate : 0.420 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 86 LEU Chi-restraints excluded: chain A residue 90 TYR Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 121 GLN Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 233 LYS Chi-restraints excluded: chain A residue 271 GLU Chi-restraints excluded: chain A residue 341 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 49 random chunks: chunk 41 optimal weight: 10.0000 chunk 37 optimal weight: 10.0000 chunk 20 optimal weight: 10.0000 chunk 12 optimal weight: 3.9990 chunk 25 optimal weight: 9.9990 chunk 19 optimal weight: 0.9980 chunk 38 optimal weight: 10.0000 chunk 14 optimal weight: 0.0270 chunk 23 optimal weight: 0.9980 chunk 28 optimal weight: 0.9980 chunk 44 optimal weight: 10.0000 overall best weight: 1.4040 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 124 ASN A 255 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6492 moved from start: 0.1492 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 6167 Z= 0.141 Angle : 0.440 4.460 8952 Z= 0.248 Chirality : 0.031 0.152 1070 Planarity : 0.003 0.041 648 Dihedral : 22.846 91.446 2380 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 7.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.68 % Favored : 98.32 % Rotamer: Outliers : 4.55 % Allowed : 13.31 % Favored : 82.14 % 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: 2.64 (0.45), residues: 358 helix: 2.71 (0.37), residues: 175 sheet: 0.74 (0.66), residues: 73 loop : 1.00 (0.63), residues: 110 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 70 HIS 0.004 0.001 HIS A 163 PHE 0.014 0.001 PHE A 35 TYR 0.017 0.001 TYR A 309 ARG 0.003 0.000 ARG A 108 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 33 time to evaluate : 0.441 Fit side-chains revert: symmetry clash REVERT: A 20 LEU cc_start: 0.6640 (tp) cc_final: 0.6418 (tt) REVERT: A 48 LYS cc_start: 0.7158 (mmtt) cc_final: 0.6245 (pttt) REVERT: A 58 GLU cc_start: 0.7472 (mt-10) cc_final: 0.7256 (mt-10) REVERT: A 121 GLN cc_start: 0.8536 (OUTLIER) cc_final: 0.7728 (mp10) REVERT: A 175 VAL cc_start: 0.7910 (t) cc_final: 0.7596 (m) REVERT: A 205 ARG cc_start: 0.6689 (mtt180) cc_final: 0.6192 (mtm110) REVERT: A 207 LYS cc_start: 0.7280 (tptm) cc_final: 0.6904 (ttmt) REVERT: A 210 GLN cc_start: 0.8333 (pt0) cc_final: 0.8041 (pt0) REVERT: A 248 ARG cc_start: 0.7364 (mmm-85) cc_final: 0.7158 (tpt-90) REVERT: A 252 ARG cc_start: 0.6232 (mtt180) cc_final: 0.5914 (mtp85) REVERT: A 338 ASN cc_start: 0.6286 (p0) cc_final: 0.5612 (p0) REVERT: A 349 TRP cc_start: 0.6936 (p-90) cc_final: 0.6672 (p-90) outliers start: 14 outliers final: 9 residues processed: 46 average time/residue: 0.2595 time to fit residues: 14.8440 Evaluate side-chains 37 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 27 time to evaluate : 0.463 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 90 TYR Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 121 GLN Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 271 GLU Chi-restraints excluded: chain A residue 304 ILE Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 317 LEU Chi-restraints excluded: chain A residue 341 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 49 random chunks: chunk 24 optimal weight: 8.9990 chunk 13 optimal weight: 2.9990 chunk 37 optimal weight: 10.0000 chunk 30 optimal weight: 8.9990 chunk 12 optimal weight: 4.9990 chunk 44 optimal weight: 10.0000 chunk 48 optimal weight: 10.0000 chunk 39 optimal weight: 10.0000 chunk 15 optimal weight: 2.9990 chunk 35 optimal weight: 20.0000 chunk 33 optimal weight: 30.0000 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 255 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6582 moved from start: 0.1823 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.038 6167 Z= 0.327 Angle : 0.571 5.096 8952 Z= 0.311 Chirality : 0.037 0.198 1070 Planarity : 0.005 0.044 648 Dihedral : 23.009 94.303 2374 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 8.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 4.22 % Allowed : 12.66 % Favored : 83.12 % 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: 1.96 (0.46), residues: 358 helix: 2.23 (0.38), residues: 175 sheet: 0.37 (0.63), residues: 81 loop : 0.60 (0.64), residues: 102 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 70 HIS 0.005 0.001 HIS A 163 PHE 0.026 0.002 PHE A 35 TYR 0.021 0.002 TYR A 309 ARG 0.003 0.001 ARG A 160 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 45 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 32 time to evaluate : 0.444 Fit side-chains REVERT: A 20 LEU cc_start: 0.6937 (tp) cc_final: 0.6651 (tt) REVERT: A 48 LYS cc_start: 0.7321 (mmtt) cc_final: 0.6231 (pttt) REVERT: A 58 GLU cc_start: 0.7415 (mt-10) cc_final: 0.7208 (mt-10) REVERT: A 121 GLN cc_start: 0.8587 (OUTLIER) cc_final: 0.7819 (mp10) REVERT: A 205 ARG cc_start: 0.6762 (mtt180) cc_final: 0.6223 (mtm110) REVERT: A 210 GLN cc_start: 0.8281 (pt0) cc_final: 0.8001 (pt0) REVERT: A 271 GLU cc_start: 0.7791 (OUTLIER) cc_final: 0.7476 (mt-10) REVERT: A 278 GLU cc_start: 0.6042 (OUTLIER) cc_final: 0.5476 (pt0) REVERT: A 338 ASN cc_start: 0.6515 (p0) cc_final: 0.5954 (p0) REVERT: A 349 TRP cc_start: 0.6857 (p-90) cc_final: 0.5721 (p-90) outliers start: 13 outliers final: 9 residues processed: 45 average time/residue: 0.2514 time to fit residues: 14.2027 Evaluate side-chains 40 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 28 time to evaluate : 0.454 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 64 GLN Chi-restraints excluded: chain A residue 90 TYR Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 121 GLN Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 265 THR Chi-restraints excluded: chain A residue 271 GLU Chi-restraints excluded: chain A residue 277 THR Chi-restraints excluded: chain A residue 278 GLU Chi-restraints excluded: chain A residue 304 ILE Chi-restraints excluded: chain A residue 309 TYR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 49 random chunks: chunk 23 optimal weight: 9.9990 chunk 4 optimal weight: 9.9990 chunk 21 optimal weight: 10.0000 chunk 29 optimal weight: 0.8980 chunk 44 optimal weight: 10.0000 chunk 47 optimal weight: 10.0000 chunk 42 optimal weight: 20.0000 chunk 12 optimal weight: 0.8980 chunk 39 optimal weight: 10.0000 chunk 26 optimal weight: 2.9990 chunk 0 optimal weight: 10.0000 overall best weight: 4.9586 ------------------------------------------------------------------------------- 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: 0.6578 moved from start: 0.2011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.038 6167 Z= 0.279 Angle : 0.526 4.818 8952 Z= 0.290 Chirality : 0.035 0.190 1070 Planarity : 0.004 0.045 648 Dihedral : 22.964 95.033 2373 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 8.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 4.87 % Allowed : 13.96 % Favored : 81.17 % 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: 1.73 (0.45), residues: 358 helix: 2.13 (0.37), residues: 175 sheet: -0.01 (0.61), residues: 81 loop : 0.56 (0.64), residues: 102 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 141 HIS 0.005 0.001 HIS A 163 PHE 0.024 0.002 PHE A 35 TYR 0.022 0.002 TYR A 309 ARG 0.002 0.000 ARG A 39 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 46 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 31 time to evaluate : 0.344 Fit side-chains revert: symmetry clash REVERT: A 20 LEU cc_start: 0.6937 (tp) cc_final: 0.6635 (tt) REVERT: A 48 LYS cc_start: 0.7331 (mmtt) cc_final: 0.6273 (pttt) REVERT: A 58 GLU cc_start: 0.7771 (mt-10) cc_final: 0.7422 (mt-10) REVERT: A 108 ARG cc_start: 0.7999 (mtm-85) cc_final: 0.7707 (mtp85) REVERT: A 121 GLN cc_start: 0.8575 (OUTLIER) cc_final: 0.7821 (mp10) REVERT: A 205 ARG cc_start: 0.6804 (mtt180) cc_final: 0.6254 (mtm110) REVERT: A 210 GLN cc_start: 0.8253 (pt0) cc_final: 0.8000 (pt0) REVERT: A 271 GLU cc_start: 0.7776 (OUTLIER) cc_final: 0.7554 (mt-10) REVERT: A 278 GLU cc_start: 0.6029 (OUTLIER) cc_final: 0.5452 (pt0) REVERT: A 338 ASN cc_start: 0.6140 (p0) cc_final: 0.5376 (p0) REVERT: A 349 TRP cc_start: 0.6797 (p-90) cc_final: 0.5622 (p-90) outliers start: 15 outliers final: 11 residues processed: 46 average time/residue: 0.2092 time to fit residues: 12.2588 Evaluate side-chains 46 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 32 time to evaluate : 0.418 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 64 GLN Chi-restraints excluded: chain A residue 76 LYS Chi-restraints excluded: chain A residue 90 TYR Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 121 GLN Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 265 THR Chi-restraints excluded: chain A residue 271 GLU Chi-restraints excluded: chain A residue 277 THR Chi-restraints excluded: chain A residue 278 GLU Chi-restraints excluded: chain A residue 304 ILE Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 331 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 49 random chunks: chunk 35 optimal weight: 10.0000 chunk 19 optimal weight: 0.4980 chunk 40 optimal weight: 10.0000 chunk 32 optimal weight: 20.0000 chunk 0 optimal weight: 10.0000 chunk 24 optimal weight: 9.9990 chunk 42 optimal weight: 30.0000 chunk 11 optimal weight: 9.9990 chunk 15 optimal weight: 2.9990 chunk 9 optimal weight: 10.0000 chunk 27 optimal weight: 9.9990 overall best weight: 6.6988 ------------------------------------------------------------------------------- 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: 0.6602 moved from start: 0.2233 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.042 6167 Z= 0.358 Angle : 0.584 5.127 8952 Z= 0.318 Chirality : 0.038 0.205 1070 Planarity : 0.005 0.047 648 Dihedral : 23.076 95.245 2373 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 8.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 4.87 % Allowed : 15.26 % Favored : 79.87 % 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: 1.32 (0.44), residues: 358 helix: 1.85 (0.38), residues: 175 sheet: -0.49 (0.62), residues: 75 loop : 0.48 (0.60), residues: 108 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 141 HIS 0.005 0.001 HIS A 163 PHE 0.025 0.002 PHE A 35 TYR 0.024 0.002 TYR A 309 ARG 0.003 0.000 ARG A 39 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 34 time to evaluate : 0.427 Fit side-chains REVERT: A 20 LEU cc_start: 0.6971 (tp) cc_final: 0.6670 (tt) REVERT: A 48 LYS cc_start: 0.7366 (mmtt) cc_final: 0.6463 (pttt) REVERT: A 58 GLU cc_start: 0.7816 (mt-10) cc_final: 0.7444 (mt-10) REVERT: A 108 ARG cc_start: 0.7853 (mtm-85) cc_final: 0.7574 (mtp85) REVERT: A 121 GLN cc_start: 0.8664 (OUTLIER) cc_final: 0.7881 (mp10) REVERT: A 205 ARG cc_start: 0.6704 (mtt180) cc_final: 0.6232 (mtm110) REVERT: A 233 LYS cc_start: 0.5994 (pttt) cc_final: 0.5228 (mmtt) REVERT: A 271 GLU cc_start: 0.7538 (OUTLIER) cc_final: 0.7217 (mt-10) REVERT: A 278 GLU cc_start: 0.6256 (OUTLIER) cc_final: 0.5488 (pt0) REVERT: A 338 ASN cc_start: 0.6059 (p0) cc_final: 0.5584 (p0) REVERT: A 349 TRP cc_start: 0.6903 (p-90) cc_final: 0.5624 (p-90) outliers start: 15 outliers final: 10 residues processed: 49 average time/residue: 0.2083 time to fit residues: 13.0649 Evaluate side-chains 45 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 32 time to evaluate : 0.415 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 76 LYS Chi-restraints excluded: chain A residue 90 TYR Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 121 GLN Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 265 THR Chi-restraints excluded: chain A residue 271 GLU Chi-restraints excluded: chain A residue 277 THR Chi-restraints excluded: chain A residue 278 GLU Chi-restraints excluded: chain A residue 304 ILE Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 331 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 49 random chunks: chunk 11 optimal weight: 9.9990 chunk 47 optimal weight: 10.0000 chunk 39 optimal weight: 10.0000 chunk 21 optimal weight: 10.0000 chunk 3 optimal weight: 7.9990 chunk 15 optimal weight: 3.9990 chunk 24 optimal weight: 9.9990 chunk 45 optimal weight: 40.0000 chunk 5 optimal weight: 1.9990 chunk 27 optimal weight: 3.9990 chunk 34 optimal weight: 10.0000 overall best weight: 5.5990 ------------------------------------------------------------------------------- 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: 0.6591 moved from start: 0.2350 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.040 6167 Z= 0.307 Angle : 0.546 5.506 8952 Z= 0.299 Chirality : 0.036 0.204 1070 Planarity : 0.004 0.047 648 Dihedral : 23.070 95.652 2373 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 8.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 4.87 % Allowed : 15.26 % Favored : 79.87 % 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: 1.27 (0.45), residues: 358 helix: 1.93 (0.38), residues: 175 sheet: -0.60 (0.61), residues: 75 loop : 0.31 (0.60), residues: 108 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 141 HIS 0.005 0.001 HIS A 279 PHE 0.023 0.002 PHE A 35 TYR 0.022 0.002 TYR A 309 ARG 0.003 0.000 ARG A 38 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 50 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 35 time to evaluate : 0.442 Fit side-chains REVERT: A 14 ASN cc_start: 0.5416 (OUTLIER) cc_final: 0.5062 (p0) REVERT: A 20 LEU cc_start: 0.7006 (tp) cc_final: 0.6707 (tt) REVERT: A 45 GLU cc_start: 0.6832 (tt0) cc_final: 0.6445 (pt0) REVERT: A 48 LYS cc_start: 0.7380 (mmtt) cc_final: 0.6457 (pttt) REVERT: A 58 GLU cc_start: 0.7727 (mt-10) cc_final: 0.7383 (mt-10) REVERT: A 108 ARG cc_start: 0.7830 (mtm-85) cc_final: 0.7564 (mtp85) REVERT: A 121 GLN cc_start: 0.8578 (OUTLIER) cc_final: 0.7802 (mp10) REVERT: A 176 GLU cc_start: 0.7725 (pt0) cc_final: 0.7414 (tm-30) REVERT: A 205 ARG cc_start: 0.6757 (mtt180) cc_final: 0.6169 (mtm110) REVERT: A 233 LYS cc_start: 0.6018 (pttt) cc_final: 0.5243 (mmtt) REVERT: A 278 GLU cc_start: 0.5871 (OUTLIER) cc_final: 0.5241 (pt0) REVERT: A 329 GLN cc_start: 0.7398 (mt0) cc_final: 0.7087 (mt0) REVERT: A 349 TRP cc_start: 0.6925 (p-90) cc_final: 0.5636 (p-90) outliers start: 15 outliers final: 9 residues processed: 49 average time/residue: 0.2295 time to fit residues: 14.1325 Evaluate side-chains 47 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 35 time to evaluate : 0.400 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 ASN Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 76 LYS Chi-restraints excluded: chain A residue 90 TYR Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 121 GLN Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 265 THR Chi-restraints excluded: chain A residue 278 GLU Chi-restraints excluded: chain A residue 304 ILE Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 331 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 49 random chunks: chunk 26 optimal weight: 7.9990 chunk 39 optimal weight: 10.0000 chunk 47 optimal weight: 10.0000 chunk 29 optimal weight: 0.9980 chunk 28 optimal weight: 3.9990 chunk 21 optimal weight: 10.0000 chunk 18 optimal weight: 6.9990 chunk 14 optimal weight: 2.9990 chunk 9 optimal weight: 2.9990 chunk 30 optimal weight: 6.9990 chunk 32 optimal weight: 9.9990 overall best weight: 3.5988 ------------------------------------------------------------------------------- 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: 0.6562 moved from start: 0.2465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 6167 Z= 0.215 Angle : 0.484 4.953 8952 Z= 0.268 Chirality : 0.033 0.168 1070 Planarity : 0.004 0.046 648 Dihedral : 22.903 94.278 2370 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 8.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.23 % Favored : 97.77 % Rotamer: Outliers : 4.55 % Allowed : 14.94 % Favored : 80.52 % 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: 1.52 (0.45), residues: 358 helix: 2.18 (0.38), residues: 175 sheet: -0.53 (0.61), residues: 75 loop : 0.37 (0.62), residues: 108 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 141 HIS 0.004 0.001 HIS A 163 PHE 0.021 0.002 PHE A 35 TYR 0.021 0.002 TYR A 309 ARG 0.002 0.000 ARG A 29 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 34 time to evaluate : 0.454 Fit side-chains revert: symmetry clash REVERT: A 14 ASN cc_start: 0.5127 (OUTLIER) cc_final: 0.4788 (p0) REVERT: A 20 LEU cc_start: 0.7085 (tp) cc_final: 0.6703 (tt) REVERT: A 45 GLU cc_start: 0.6731 (tt0) cc_final: 0.6435 (pt0) REVERT: A 48 LYS cc_start: 0.6930 (mmtt) cc_final: 0.5977 (pttt) REVERT: A 58 GLU cc_start: 0.7654 (mt-10) cc_final: 0.7361 (mm-30) REVERT: A 108 ARG cc_start: 0.7766 (mtm-85) cc_final: 0.7502 (mtp85) REVERT: A 121 GLN cc_start: 0.8558 (OUTLIER) cc_final: 0.7793 (mp10) REVERT: A 176 GLU cc_start: 0.7614 (pt0) cc_final: 0.7350 (tm-30) REVERT: A 205 ARG cc_start: 0.6752 (mtt180) cc_final: 0.6155 (mtm110) REVERT: A 233 LYS cc_start: 0.5921 (pttt) cc_final: 0.5152 (mmtt) REVERT: A 278 GLU cc_start: 0.5741 (OUTLIER) cc_final: 0.5121 (pt0) REVERT: A 338 ASN cc_start: 0.6467 (p0) cc_final: 0.5725 (p0) REVERT: A 349 TRP cc_start: 0.6820 (p-90) cc_final: 0.5591 (p-90) outliers start: 14 outliers final: 10 residues processed: 48 average time/residue: 0.2144 time to fit residues: 13.1418 Evaluate side-chains 46 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 33 time to evaluate : 0.415 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 ASN Chi-restraints excluded: chain A residue 19 GLU Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 76 LYS Chi-restraints excluded: chain A residue 90 TYR Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 121 GLN Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 277 THR Chi-restraints excluded: chain A residue 278 GLU Chi-restraints excluded: chain A residue 304 ILE Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 331 CYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 49 random chunks: chunk 23 optimal weight: 10.0000 chunk 4 optimal weight: 5.9990 chunk 37 optimal weight: 10.0000 chunk 42 optimal weight: 30.0000 chunk 45 optimal weight: 40.0000 chunk 41 optimal weight: 10.0000 chunk 44 optimal weight: 10.0000 chunk 26 optimal weight: 6.9990 chunk 19 optimal weight: 3.9990 chunk 34 optimal weight: 8.9990 chunk 13 optimal weight: 0.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- 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: 0.6593 moved from start: 0.2603 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.041 6167 Z= 0.301 Angle : 0.546 5.005 8952 Z= 0.298 Chirality : 0.036 0.202 1070 Planarity : 0.004 0.047 648 Dihedral : 23.010 95.940 2370 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 8.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.51 % Favored : 97.49 % Rotamer: Outliers : 4.87 % Allowed : 14.61 % Favored : 80.52 % 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: 1.23 (0.45), residues: 358 helix: 1.93 (0.38), residues: 176 sheet: -0.72 (0.60), residues: 75 loop : 0.29 (0.62), residues: 107 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 141 HIS 0.004 0.001 HIS A 163 PHE 0.023 0.002 PHE A 35 TYR 0.023 0.002 TYR A 309 ARG 0.002 0.000 ARG A 39 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 34 time to evaluate : 0.435 Fit side-chains revert: symmetry clash REVERT: A 14 ASN cc_start: 0.5432 (OUTLIER) cc_final: 0.5213 (p0) REVERT: A 20 LEU cc_start: 0.6995 (tp) cc_final: 0.6713 (tt) REVERT: A 48 LYS cc_start: 0.7033 (mmtt) cc_final: 0.6175 (pttt) REVERT: A 58 GLU cc_start: 0.7695 (mt-10) cc_final: 0.7374 (mm-30) REVERT: A 108 ARG cc_start: 0.7835 (mtm-85) cc_final: 0.7596 (mtp85) REVERT: A 121 GLN cc_start: 0.8594 (OUTLIER) cc_final: 0.7813 (mp10) REVERT: A 205 ARG cc_start: 0.6773 (mtt180) cc_final: 0.6178 (mtm110) REVERT: A 233 LYS cc_start: 0.5877 (pttt) cc_final: 0.5081 (mmtt) REVERT: A 278 GLU cc_start: 0.5856 (OUTLIER) cc_final: 0.5184 (pt0) REVERT: A 349 TRP cc_start: 0.6931 (p-90) cc_final: 0.5512 (p-90) outliers start: 15 outliers final: 10 residues processed: 49 average time/residue: 0.2213 time to fit residues: 14.0314 Evaluate side-chains 46 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 33 time to evaluate : 0.462 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 ASN Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 64 GLN Chi-restraints excluded: chain A residue 76 LYS Chi-restraints excluded: chain A residue 90 TYR Chi-restraints excluded: chain A residue 121 GLN Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 265 THR Chi-restraints excluded: chain A residue 277 THR Chi-restraints excluded: chain A residue 278 GLU Chi-restraints excluded: chain A residue 304 ILE Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 331 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 49 random chunks: chunk 39 optimal weight: 10.0000 chunk 41 optimal weight: 10.0000 chunk 43 optimal weight: 20.0000 chunk 28 optimal weight: 6.9990 chunk 46 optimal weight: 10.0000 chunk 22 optimal weight: 9.9990 chunk 32 optimal weight: 40.0000 chunk 48 optimal weight: 10.0000 chunk 44 optimal weight: 10.0000 chunk 38 optimal weight: 10.0000 chunk 4 optimal weight: 7.9990 overall best weight: 8.9994 ------------------------------------------------------------------------------- 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: 0.6633 moved from start: 0.2776 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.054 6167 Z= 0.473 Angle : 0.669 6.077 8952 Z= 0.358 Chirality : 0.042 0.219 1070 Planarity : 0.006 0.047 648 Dihedral : 23.148 96.060 2369 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 8.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 4.87 % Allowed : 14.94 % Favored : 80.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.48 (0.44), residues: 358 helix: 1.37 (0.38), residues: 176 sheet: -1.14 (0.62), residues: 70 loop : -0.18 (0.58), residues: 112 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 141 HIS 0.006 0.002 HIS A 163 PHE 0.026 0.003 PHE A 35 TYR 0.025 0.003 TYR A 118 ARG 0.004 0.001 ARG A 39 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 50 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 35 time to evaluate : 0.446 Fit side-chains revert: symmetry clash REVERT: A 14 ASN cc_start: 0.5926 (OUTLIER) cc_final: 0.5712 (p0) REVERT: A 20 LEU cc_start: 0.7022 (tp) cc_final: 0.6721 (tt) REVERT: A 48 LYS cc_start: 0.7139 (mmtt) cc_final: 0.6283 (pttt) REVERT: A 58 GLU cc_start: 0.7732 (mt-10) cc_final: 0.7356 (tt0) REVERT: A 67 GLU cc_start: 0.7100 (OUTLIER) cc_final: 0.6771 (mp0) REVERT: A 108 ARG cc_start: 0.7856 (mtm-85) cc_final: 0.7598 (mtp85) REVERT: A 121 GLN cc_start: 0.8720 (OUTLIER) cc_final: 0.7964 (mp10) REVERT: A 199 ILE cc_start: 0.7494 (mm) cc_final: 0.7262 (tt) REVERT: A 205 ARG cc_start: 0.6625 (mtt180) cc_final: 0.6122 (mtm110) REVERT: A 233 LYS cc_start: 0.5978 (pttt) cc_final: 0.5166 (mmtt) REVERT: A 278 GLU cc_start: 0.5864 (OUTLIER) cc_final: 0.5310 (pt0) REVERT: A 341 VAL cc_start: 0.7653 (OUTLIER) cc_final: 0.7339 (t) REVERT: A 349 TRP cc_start: 0.6740 (p-90) cc_final: 0.5264 (p-90) outliers start: 15 outliers final: 10 residues processed: 50 average time/residue: 0.2192 time to fit residues: 14.0899 Evaluate side-chains 49 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 34 time to evaluate : 0.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 ASN Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 64 GLN Chi-restraints excluded: chain A residue 67 GLU Chi-restraints excluded: chain A residue 76 LYS Chi-restraints excluded: chain A residue 90 TYR Chi-restraints excluded: chain A residue 121 GLN Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 265 THR Chi-restraints excluded: chain A residue 277 THR Chi-restraints excluded: chain A residue 278 GLU Chi-restraints excluded: chain A residue 304 ILE Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 331 CYS Chi-restraints excluded: chain A residue 341 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 49 random chunks: chunk 30 optimal weight: 6.9990 chunk 23 optimal weight: 10.0000 chunk 41 optimal weight: 10.0000 chunk 11 optimal weight: 6.9990 chunk 35 optimal weight: 20.0000 chunk 5 optimal weight: 0.9980 chunk 10 optimal weight: 8.9990 chunk 38 optimal weight: 10.0000 chunk 16 optimal weight: 1.9990 chunk 39 optimal weight: 10.0000 chunk 4 optimal weight: 2.9990 overall best weight: 3.9988 ------------------------------------------------------------------------------- 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: 0.6578 moved from start: 0.2736 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 6167 Z= 0.234 Angle : 0.507 5.193 8952 Z= 0.279 Chirality : 0.034 0.184 1070 Planarity : 0.004 0.048 648 Dihedral : 23.001 95.732 2369 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 7.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 4.22 % Allowed : 15.58 % Favored : 80.19 % 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: 1.04 (0.45), residues: 358 helix: 1.92 (0.38), residues: 176 sheet: -0.94 (0.63), residues: 70 loop : -0.05 (0.60), residues: 112 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 141 HIS 0.004 0.001 HIS A 279 PHE 0.021 0.002 PHE A 35 TYR 0.022 0.002 TYR A 309 ARG 0.002 0.000 ARG A 29 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 716 Ramachandran restraints generated. 358 Oldfield, 0 Emsley, 358 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 45 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 32 time to evaluate : 0.455 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 14 ASN cc_start: 0.5337 (OUTLIER) cc_final: 0.5108 (p0) REVERT: A 20 LEU cc_start: 0.7179 (tp) cc_final: 0.6781 (tt) REVERT: A 48 LYS cc_start: 0.7130 (mmtt) cc_final: 0.6216 (pttt) REVERT: A 58 GLU cc_start: 0.7691 (mt-10) cc_final: 0.7368 (mm-30) REVERT: A 108 ARG cc_start: 0.7808 (mtm-85) cc_final: 0.7378 (mtp85) REVERT: A 121 GLN cc_start: 0.8559 (OUTLIER) cc_final: 0.7710 (mp10) REVERT: A 205 ARG cc_start: 0.6821 (mtt180) cc_final: 0.6246 (mtm110) REVERT: A 233 LYS cc_start: 0.5922 (pttt) cc_final: 0.5111 (mmtt) REVERT: A 278 GLU cc_start: 0.5810 (OUTLIER) cc_final: 0.5152 (pt0) REVERT: A 349 TRP cc_start: 0.6932 (p-90) cc_final: 0.5475 (p-90) outliers start: 13 outliers final: 10 residues processed: 45 average time/residue: 0.2225 time to fit residues: 12.8555 Evaluate side-chains 44 residues out of total 308 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 31 time to evaluate : 0.474 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 ASN Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 64 GLN Chi-restraints excluded: chain A residue 76 LYS Chi-restraints excluded: chain A residue 90 TYR Chi-restraints excluded: chain A residue 121 GLN Chi-restraints excluded: chain A residue 192 VAL Chi-restraints excluded: chain A residue 277 THR Chi-restraints excluded: chain A residue 278 GLU Chi-restraints excluded: chain A residue 304 ILE Chi-restraints excluded: chain A residue 309 TYR Chi-restraints excluded: chain A residue 331 CYS Chi-restraints excluded: chain A residue 341 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 49 random chunks: chunk 7 optimal weight: 9.9990 chunk 34 optimal weight: 20.0000 chunk 2 optimal weight: 6.9990 chunk 28 optimal weight: 6.9990 chunk 44 optimal weight: 20.0000 chunk 26 optimal weight: 10.0000 chunk 33 optimal weight: 0.9990 chunk 1 optimal weight: 3.9990 chunk 31 optimal weight: 10.0000 chunk 29 optimal weight: 0.9990 chunk 19 optimal weight: 7.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- 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 = 0.4101 r_free = 0.4101 target = 0.174053 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3683 r_free = 0.3683 target = 0.137704 restraints weight = 8558.546| |-----------------------------------------------------------------------------| r_work (start): 0.3679 rms_B_bonded: 1.66 r_work: 0.3462 rms_B_bonded: 3.44 restraints_weight: 0.5000 r_work (final): 0.3462 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7783 moved from start: 0.2846 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 6167 Z= 0.237 Angle : 0.501 4.610 8952 Z= 0.276 Chirality : 0.034 0.177 1070 Planarity : 0.004 0.048 648 Dihedral : 22.950 95.318 2369 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 7.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.51 % Favored : 97.49 % Rotamer: Outliers : 4.55 % Allowed : 14.94 % Favored : 80.52 % 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 (0.45), residues: 358 helix: 2.05 (0.38), residues: 176 sheet: -1.00 (0.63), residues: 70 loop : 0.03 (0.60), residues: 112 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 141 HIS 0.004 0.001 HIS A 163 PHE 0.021 0.002 PHE A 35 TYR 0.021 0.002 TYR A 309 ARG 0.002 0.000 ARG A 29 =============================================================================== Job complete usr+sys time: 1087.39 seconds wall clock time: 20 minutes 39.63 seconds (1239.63 seconds total)