------------------------ COPYRIGHT NOTICE --------------------------------- Los Alamos National Laboratory This program was prepared by Los Alamos National Security, LLC at Los Alamos National Laboratory (the University) under Contract No. W-7405-ENG-36 with the U.S. Department of Energy (DOE). The University has certain rights in the program pursuant to the contract and the program should not be copied or distributed outside your organization. All rights in the program are reserved by the DOE and the University. Neither the U.S. Government nor the University makes any warranty, express or implied, or assumes any liability or responsibility for the use of this software. ******************************************************* * --- RESOLVE --- * * * * Statistical density modification * * Automated model-building * * * * For on-line help * * see "http://solve.lanl.gov" * * * * This software uses library routines from the * * CCP4 suite (http://www.ccp4.ac.uk) for which * * the author is very thankful! * ******************************************************* (version 2.15 of 20-Mar-2010) (size = 12) Tom Terwilliger, Los Alamos National Laboratory, "terwilliger@LANL.gov" >workdir AutoBuild_run_1_/TEMP0 Work directory will be : AutoBuild_run_1_/TEMP0/ >outputdir AutoBuild_run_1_ Directory for STOPWIZARD will be AutoBuild_run_1_/ >freer_if_present Only writing out FreeR_flag if present >hklin exptl_phases_and_amplitudes_for_density_modification_aniso.mtz Data to be read from mtz file: exptl_phases_and_amplitudes_for_density_modification_aniso.mtz >labin FP=FP SIGFP=SIGFP Current value of "LABIN" is: labin FP=FP SIGFP=SIGFP >hklout resolve_work.mtz Data to be written to mtz file: resolve_work.mtz >solvent_content 0.47 Fraction of unit cell assumed to be solvent is: 0.4700000 >no_build Model will not be built >mask_cycles 0 Number of mask/image cycles: 0 >resolution 1.9501 500.0 Resolution range (A) is: 1.950100 to 500.0000 >ha_file NONE Heavy atom sites will be read from file: NONE The file does not exist...ignoring it >seq_file seq_from_file.dat Sequence file: seq_from_file.dat Expecting 1-letter aa sequence of chains, chains separated by lines starting with ">" >image Image reconstruction will be used >composite_all All files in composite used equally >scale_refl 0.2 Overall scale on map is 0.2000000 * 2 * nrefl * n_used/n_asym_unit >composite_pdb refine.pdb_ PDB file template for creating composite map: refine.pdb_ >composite_pdb_first 1 First PDB file to consider in composite: 1 >composite_pdb_last 1 Number of last PDB file in composite: 1 >pdb_in refine.pdb_1 Name of input PDB file (to be used to initiate model-building): refine.pdb_1 If "no_reuse_model" is not set then this model will also be used as starting point for model-building >use_hist_prob Histogram-based method for solvent mask will be used >no_ha no_ha: heavy-atoms not written out in pdb files >hklstart image_only_dm.mtz Starting phases (but not probabilities) read from mtz file: image_only_dm.mtz >labstart FP=FWT PHIB=PHWT Current value of "LABSTART" is: labin FP=FWT PHIB=PHWT >n_xyz 120 120 144 Grid units x y z: 120 120 144 >database 5 Entry in database of histograms to use: 5 >use_any_side Best-fitting side chains used if no sequence alignment >no_optimize_ncs Not optimizing NCS >spg_name_use P 21 21 21 Space group name for output PDB file only: P 21 21 21 >min_z_value_rho -3.0 Minimum z-value for a segment not matched to sequence: -3.000000 >no_create_free Will not create FREE (test) set >use_all_for_test Will use all data for testing solvent content and histograms >delta_phi 20.00 Angular grid (degrees) for image search: 20.00000 >dist_cut_base 3.0 Tolerance for base pairing (dist_cut_base): 3.000000 >free_id 0 Free R flag ID will be 0 >group_ca_length 4 Minimum # of residues in a group to keep= 4 >group_length 2 Minimum # of segments in a group to keep= 2 >n_random_frag 0 Number of random orientations of start/end of fragments: 0 All done with inputs Setting up PDB files for composite map Range of file numbers: 1 to 1 File 1 is refine.pdb_1 Building protein Setting up for building protein Standard fill-in residues: ALA A GLY G Standard main-chain atoms: N CA C O CB NONE All main-chain atoms: N CA C O Max dist between adjacent N atoms: 6.000000 List of all residues: GLY ALA SER VAL ILE LEU MET CYS PHE TYR LYS ARG TRP HIS GLU ASP GLN ASN PRO THR List of 1-letter code of residues: GASVILMCFYKRWHEDQNPT List of number of atoms in side-chains: 0 1 2 3 4 4 4 2 7 8 5 7 10 6 5 4 5 4 3 3 checking license file.. solve2.access The date today is 07-oct-14. Your license is good until 15-dec-96. Opened mtz file exptl_phases_and_amplitudes_for_density_modification_aniso.mtz Dataset 1 HKL_base HKL_base HKL_base 0 72.24000 72.01000 86.99000 90.00000 90.00000 90.00000 0.000000 Dataset 2 project crystal dataset 1 72.24000 72.01000 86.99000 90.00000 90.00000 90.00000 1.000000 Reading SG information from exptl_phases_and_amplitudes_for_density_modification_aniso.mtz Space group name: P212121 Point group: PG222 Space group number : 19 Symmetry operators: 4 Number of columns: 13 H K L FP SIGFP PHIM FOMM HLAM HLBM HLCM HLDM FWT PHWT Column assignments: PROGRAM INPUT_MTZ DATA# 1 H DATA# 2 K DATA# 3 L DATA# 4 FP : FP DATA# 5 PHIB DATA# 6 FOM DATA# 7 HLA DATA# 8 HLB DATA# 9 HLC DATA# 10 HLD DATA# 11 FC DATA# 12 PHIC DATA# 13 SIGFP : SIGFP DATA# 14 FWT DATA# 15 FreeR_flag FP taken from column 4 Dataset information for dataset number 2 and ID= 1 Dataset name:dataset Crystal name:crystal Project name:project Cell: 72.239998 72.010002 86.989998 90.000000 90.000000 90.000000 Wavelength: 1.000000 Note: not using either PHIB or PHIC Reading in SIGFP from column 5 No FreeR_flag read in or created Total of 27465 reflections read from file Guessing FreeR_flag corresponding to free reflections This can be set with free_id xx No freeR reflections at all Total of 0 of 27465 reflections in test set High-resolution limit of input phased data: 1.95 Adding F000 term (0.0) to this list Closed mtz file Reading (image_only_dm.mtz ) to get limits of reflection indices Opened mtz file image_only_dm.mtz Dataset 1 HKL_base HKL_base HKL_base 0 72.24000 72.01000 86.99000 90.00000 90.00000 90.00000 0.000000 Dataset 2 project crystal dataset 1 72.24000 72.01000 86.99000 90.00000 90.00000 90.00000 1.000000 Cell dimensions for this dataset vs original: 1 : 72.24 :: 72.24 2 : 72.01 :: 72.01 3 : 86.99 :: 86.99 4 : 90 :: 90 5 : 90 :: 90 6 : 90 :: 90 Column assignments: PROGRAM INPUT_MTZ DATA# 1 H DATA# 2 K DATA# 3 L DATA# 4 FP : FWT DATA# 5 PHIB : PHWT DATA# 6 FOM DATA# 7 HLA DATA# 8 HLB DATA# 9 HLC DATA# 10 HLD DATA# 11 FC DATA# 12 PHIC DATA# 13 SIGFP : SIGFP DATA# 14 FWT DATA# 15 FreeR_flag FP taken from column 12 PHIB taken from column 13 Total of 27465 reflections read from file Adding F000 term (0.0) to this list Closed mtz file Starting resolution: 1.95 max: 1.95 Space group is 19 Using symmetry operations from input MTZ file Transformations from orthogonal to fractional and back: Orthogonal to fractional fractional x= 0.01384 X + -0.00000 Y + -0.00000 Z fractional y= 0.00000 X + 0.01389 Y + -0.00000 Z fractional z= 0.00000 X + 0.00000 Y + 0.01150 Z Fractional to orthogonal Orthogonal X= 72.24000 x + 0.00008 y + 0.00010 z Orthogonal Y= 0.00000 x + 72.01000 y + 0.00010 z Orthogonal Z= 0.00000 x + 0.00000 y + 86.99000 z Estimated # of atoms in au: 3156 Not separating out FREE set from other reflections for main cycles. Using all data. Expected resolution-corrected F at d = 2.9A : 809.571 Results of wilson scaling: Scale on I = 138.385 B-value = 12.090 Scaling data with value of 138.385 Reading model density histograms from /net/chevy/raid1/afonine/sources/solve_resolve/ext_ref_files/segments/rho.list Read total of 10 sets of density functions Highest value of ix, iy, iz in a.u: 119 119 36 nu nv nw: 120 120 144 Number of grid points in au: 518400 Mean fom of this map was: 0.00 Opened mtz file image_only_dm.mtz Dataset 1 HKL_base HKL_base HKL_base 0 72.24000 72.01000 86.99000 90.00000 90.00000 90.00000 0.000000 Dataset 2 project crystal dataset 1 72.24000 72.01000 86.99000 90.00000 90.00000 90.00000 1.000000 Cell dimensions for this dataset vs original: 1 : 72.24 :: 72.24 2 : 72.01 :: 72.01 3 : 86.99 :: 86.99 4 : 90 :: 90 5 : 90 :: 90 6 : 90 :: 90 Column assignments: PROGRAM INPUT_MTZ DATA# 1 H DATA# 2 K DATA# 3 L DATA# 4 FP : FWT DATA# 5 PHIB : PHWT DATA# 6 FOM DATA# 7 HLA DATA# 8 HLB DATA# 9 HLC DATA# 10 HLD DATA# 11 FC DATA# 12 PHIC DATA# 13 SIGFP : SIGFP DATA# 14 FWT DATA# 15 FreeR_flag FP taken from column 12 PHIB taken from column 13 Total of 27465 reflections read from file Adding F000 term (0.0) to this list Closed mtz file Getting phases and fom from mtz file image_only_dm.mtz Total of 27454 reflns taken from this file Scaling refl_struct_0.refl to match refl_orig: 1.000000 3.0886716E-07 Summary of starting FOM vs resolution RES FOM FOM-smoothed N 17.28 1.00 1.00 137 10.73 1.00 1.00 212 8.09 1.00 1.00 383 6.37 1.00 1.00 675 5.37 1.00 1.00 653 4.65 1.00 1.00 1161 4.06 1.00 1.00 1375 3.63 1.00 1.00 1539 3.31 1.00 1.00 1763 3.06 1.00 1.00 1781 2.85 1.00 1.00 2354 2.67 1.00 1.00 2019 2.52 1.00 1.00 2466 2.38 1.00 1.00 3067 2.24 1.00 1.00 3726 2.11 1.00 1.00 2304 2.01 1.00 1.00 1839 Mean fom of this map was: 1.00 Starting phases assumed to be density-modified (To override, use "phases_from_solve") Setting starting smoothing radius to 4.000000 To override, set "wang_radius_cycle", "wang_radius", or "wang_radius_start" Setting final smoothing radius to 4.000000 To override, set "wang_radius_cycle", "wang_radius", or "wang_radius_finish" Composite map to be derived from 1 pdb files Opening refine.pdb_1 and reading coordinates Center of molecule read in with 3380 atoms is 31.797216 -79.669731 43.831860 Read 3380 atoms from PDB file for use in model-based phasing:refine.pdb_1 Getting FCALC from model Overall average CC: 0.77572771183415312 Using average of all 1 useable maps; overall CC estimate: 0.7757277 Correlation of input PDB models used in composite map Weight Map 1 1 0.78 1.00 0.78 Getting FCALC from model Adding solvent model to FCALC Mean of prot, solv in FC map: 0.2331031 -2.2927375E-07 Mean of prot, solv in solv map: 2.2044705E-02 0.1563984 Multiplying solvent * 0.7757277 to get solvent density = 0.1213226 CC of composite map with input: 0.8810174 CC in recovered region is 0.9004867 n= 312999 Opening refine.pdb_1 and reading coordinates Center of molecule read in with 3380 atoms is 31.797216 -79.669731 43.831860 Read 3380 atoms from PDB file for use in model-building refine.pdb_1 Adding extra mask cycle at end to include model information Solvent content will be 0.47 Using database entry 5 for histograms (" 3 A dehalogenase model ") Total mask cycles: 1 Total density modification mask cycles: 1 Cycle Ref NCS Use NCS Build image solvent Extend Cycles Test 1 NO NO NO YES YES NO 3 Mask cycle 1 Weighting this cycle: 0.2000000 Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.47 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is biased (previous density modification) Plot 1 ------------------------------------------------------------------------------- Plot of probability that a grid point is part of protein region vs percentiles of grid points All points to the left of the "+" signs are in solvent masked region those to right are in protein masked region. The values of p(protein) should change from low to high approximately at the value of the fraction of solvent indicated by the "+" signs. The sharper the transition the better. Note: the mask is only used to make an estimate of the p(protein) The values of p(protein) are used to weight the contribution of each grid point to the probability of the map: p(rho) = p(rho|protein) p(protein) + p(rho|solvent) (1-p(protein)) This says that the probability that we would observe the value "rho" of electron density at this point is the probability that we would observe "rho" if this were really protein times the probability that this is protein, plus the probability that we would observe "rho" if it were really solvent, times the probability that it is solvent. Probability that grid points are in protein region 1.0 .................................xxxxxxxxxxxxxxxxx . + xx . . + xx . . + x . . + x . . + x . . +x . p(protein) . x . 0.5 . x+ . . x + . . x + . . x + . . x + . . x + . . xxxx + . 0.0 .xxxxxxxxxxxxx..........+......................... 0 20 40 60 80 100 Percentile of grid points ------------------------------------------------------------------------------- Using NCS or image this mask cycle Minor cycle 1 of 3 Resolution = 1.95 Offset for s_rho_cur: -2.99574e-09 Values of m, alpha, s Centric: 0.99771949828962370 0.9439998 7.0000269E-02 Acentric: 0.99979866312313759 0.9799999 6.0000230E-02 Using all points for histograms Fraction protein = 0.528 272756 Fraction solvent= 0.472 243428 Plot 2 Plot of Observed (o) and model (x) electron density distributions for protein region, where the model distribution is given by, p_model(beta*(rho+offset)) = p_ideal(rho) and then convoluted with a gaussian with width of sigma where sigma, offset and beta are given below under "Error estimate." 0.03.................................................. . . . . . . . xxxxxoo . . . x xoo. . . ox xoo . . xx xoo . p(rho) . x xxo . . xx . xx . . x . xxx . . x . ooxxxx . . xx . ooxxxxxxx . . x . oooooooxxxxxxxx . . x . ooooooxxxxxoo .xxxo . xo 0.0 xo...............................................x -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Plot 3 Plot of Observed (o) and model (x) electron density distributions for solvent region 0.13.................................................. . . . . . . . xx . . x.x . . . o . . x. x . p(rho) . . o . . x . x . . . x . . x . . . x . x . . x . x . . x . x . . xx . xx . 0.0 xxxxxxxxxxxxxxxo..........xxxxxxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- RMS CALC, OBS: 0.3974615 0.7502601 312921 Scale on recov to minimize (recov-obs)**2: 1.494981 Actual scale on recov used: 1.494981 Resulting scale * rms obs (recov)= 0.5941975 Comparison of image and map: RMS map= 0.75 RMSD between image and map is: 0.46 CC of image and map= 0.90 Overall CC of model FC and obs FO, corrected for fraction of non-solvent region covered by model: 0.7757277 Overall RMSD estimated from rms of current map * *std::sqrt(1.-cc_overall_est**2) Resulting estimate of RMSD taken from from CC of Fo Fc: 0.4734649 Final RMSD used for image target: 0.473465 Image information used in phasing: Number of points with... image based on model: 312921 image + NCS 0 image only: 0 no information: 205479 total in au: 518400 MAP RMS and SIG: 0.594 0.473 312921 Error estimate for map on this cycle The estimated error in this map is 0.05 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.79 and 0.13 respectively. The value of the scale factor beta relating idealized density distributions P_ideal(rho) to observed ones is: obs_rho = beta * (ideal_rho + offset) + sigma where beta = 1.16 offset is -0.12 and sigma is a random variable with rms value of 0.05 Number of points with protein histograms included: 312921 Mean starting figure of merit this cycle Overall Centric Acentric 1.00 1.00 1.00 27465 2631 24834 Mean normalized structure factor changes this cycle Acentric Centric All 0.48 0.41 0.48 24833 2630 27463 New figure of merit () of phasing based on: (1) experimental phase information, and (2) the probability of the resulting map These are the 2 sources of phase information used in resolve. The phase information from them should be correlated and the phase information from the map should increase during statistical density modification. Correlation between prior and map phase information is measured by , the mean cosine of the phase difference. Best estimate of true figure of merit of map-probability phasing is ratio of correlation to of prior information Fraction of phase information from prior is estimated from of prior, map Acentric reflections only: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.54 0.54 0.00 0.00 0.54 24834 5.6 0.00 0.82 0.82 0.00 0.00 0.82 1146 3.5 0.00 0.84 0.84 0.00 0.00 0.84 3881 2.8 0.00 0.68 0.68 0.00 0.00 0.68 4913 2.4 0.00 0.49 0.49 0.00 0.00 0.49 4891 2.1 0.00 0.38 0.38 0.00 0.00 0.38 7639 2.0 0.00 0.26 0.26 0.00 0.00 0.26 2364 WGT: 1.00 1.00 Centric reflections only: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.59 0.59 0.00 0.00 0.59 2631 5.6 0.00 0.78 0.78 0.00 0.00 0.78 403 3.5 0.00 0.75 0.75 0.00 0.00 0.75 633 2.8 0.00 0.61 0.61 0.00 0.00 0.61 560 2.4 0.00 0.48 0.48 0.00 0.00 0.48 451 2.1 0.00 0.39 0.39 0.00 0.00 0.39 500 2.0 0.00 0.21 0.21 0.00 0.00 0.21 84 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.55 0.55 0.00 0.00 0.55 27465 5.6 0.00 0.81 0.81 0.00 0.00 0.81 1549 3.5 0.00 0.83 0.83 0.00 0.00 0.83 4514 2.8 0.00 0.67 0.67 0.00 0.00 0.67 5473 2.4 0.00 0.49 0.49 0.00 0.00 0.49 5342 2.1 0.00 0.38 0.38 0.00 0.00 0.38 8139 2.0 0.00 0.26 0.26 0.00 0.00 0.26 2448 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.55 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.00 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 1.00 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 0.00 * * * * Bias ratio is given by /(FOMA*FOMB), * * where phiA and FOMA are phase and from prior (model or * * experiment) and phiB and FOMB are from map. * * Bias ratio is about 1 if phiA and phiB are independent, * * >1 if phiB is biased by phiA, * * <1 if FOMA or FOMB are overestimated * * * * If BIAS RATIO <1, CORRECTED FOM = ESTIMATED FOM * BIAS RATIO * ********************************************************************** Analysis of FC CC of FP and FC vs resolution (CALC is fit to the observed CC with a pseudo-B) ACENTRIC CENTRIC N CC CALC N CC CALC DMIN 69 0.78 0.98 55 0.82 0.98 13.00 141 0.94 0.97 68 0.93 0.97 9.39 284 0.94 0.97 98 0.93 0.97 7.22 529 0.92 0.96 145 0.93 0.96 5.78 536 0.96 0.95 116 0.95 0.95 5.06 972 0.96 0.94 172 0.95 0.94 4.33 1190 0.96 0.92 174 0.94 0.92 3.83 1347 0.95 0.91 186 0.91 0.91 3.47 1567 0.94 0.90 197 0.91 0.90 3.18 1597 0.91 0.88 184 0.89 0.88 2.96 2136 0.89 0.87 221 0.87 0.87 2.74 1849 0.85 0.85 170 0.85 0.85 2.60 2267 0.84 0.84 200 0.84 0.84 2.46 2844 0.85 0.82 224 0.83 0.82 2.31 3489 0.80 0.81 238 0.77 0.81 2.17 2214 0.77 0.79 91 0.77 0.79 2.06 1781 0.69 0.77 61 0.40 0.77 1.95 Overall average CC: 0.85772212750869448 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.127 B-value to apply to Fc= 3.250 Overall R-factor for FC vs FP: 0.212 for 27411 reflections Writing overall R-factor of 0.213 to resolve.rfactor Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.00 -0.00 24834 0.02 0.02 2631 0.00 0.00 27465 5.6 -0.03 -0.04 1146 0.00 0.02 403 -0.02 -0.02 1549 3.5 0.00 0.00 3881 -0.01 -0.01 633 -0.00 0.00 4514 2.8 0.01 -0.01 4913 0.06 0.04 560 0.01 -0.00 5473 2.4 0.00 0.01 4891 0.00 0.02 451 0.00 0.01 5342 2.1 0.00 0.00 7639 0.03 0.05 500 0.00 0.00 8139 2.0 0.01 0.02 2364 0.17 0.11 84 0.02 0.02 2448 End of first cycle ____________________________________________________________ Minor cycle 2 of 3 Resolution = 1.95 Offset for s_rho_cur: -0.0723023 Values of m, alpha, s Centric: 0.59364084353308610 0.3261845 0.4774563 Acentric: 0.54157009881617557 0.3332561 0.4566281 Using all points for histograms Fraction protein = 0.528 272756 Fraction solvent= 0.472 243428 Plot 4 Plot of Observed (o) and model (x) electron density distributions for protein region, where the model distribution is given by, p_model(beta*(rho+offset)) = p_ideal(rho) and then convoluted with a gaussian with width of sigma where sigma, offset and beta are given below under "Error estimate." 0.03.................................................. . . . . . . . xxxxx . . . oxx xxo. . . x xx . . ox xx . p(rho) . xx .xx . . x . ox . . xx . oxxx . . xx . ooxxxx . . o . ooooxxxxx . . xxo . oooooxxxxx . . xoo . oxxxxooooooo .xxxoo . xxxxxxo 0.0 xooo.............................................x -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Plot 5 Plot of Observed (o) and model (x) electron density distributions for solvent region 0.13.................................................. . . . . . . . oo . . .o . . o. . . . o . p(rho) . o. . . o . o . . xxxx . . xx . x . . xx . xx . . xxo . x . . xx o . o x . . xx oo . oo xxx . 0.0 xxxxxxxxxxxxoooo..........oooxxxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- RMS CALC, OBS: 0.5941975 0.6751778 312921 Scale on recov to minimize (recov-obs)**2: 0.9188397 Actual scale on recov used: 0.9188397 Resulting scale * rms obs (recov)= 0.5459722 Comparison of image and map: RMS map= 0.68 RMSD between image and map is: 0.40 CC of image and map= 0.91 Overall CC of model FC and obs FO, corrected for fraction of non-solvent region covered by model: 0.7757277 Overall RMSD estimated from rms of current map * *std::sqrt(1.-cc_overall_est**2) Resulting estimate of RMSD taken from from CC of Fo Fc: 0.4260829 Final RMSD used for image target: 0.426083 Image information used in phasing: Number of points with... image based on model: 312921 image + NCS 0 image only: 0 no information: 205479 total in au: 518400 MAP RMS and SIG: 0.546 0.426 312921 Error estimate for map on this cycle The estimated error in this map is 0.19 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.71 and 0.12 respectively. The value of the scale factor beta relating idealized density distributions P_ideal(rho) to observed ones is: obs_rho = beta * (ideal_rho + offset) + sigma where beta = 0.94 offset is -0.21 and sigma is a random variable with rms value of 0.19 Number of points with protein histograms included: 312921 Mean starting figure of merit this cycle Overall Centric Acentric 0.55 0.59 0.54 27465 2631 24834 Mean normalized structure factor changes this cycle Acentric Centric All 0.25 0.20 0.24 24828 2631 27459 New figure of merit () of phasing based on: (1) experimental phase information, and (2) the probability of the resulting map These are the 2 sources of phase information used in resolve. The phase information from them should be correlated and the phase information from the map should increase during statistical density modification. Correlation between prior and map phase information is measured by , the mean cosine of the phase difference. Best estimate of true figure of merit of map-probability phasing is ratio of correlation to of prior information Fraction of phase information from prior is estimated from of prior, map Acentric reflections only: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.31 0.31 0.00 0.00 0.31 24834 5.6 0.00 0.64 0.64 0.00 0.00 0.64 1146 3.5 0.00 0.66 0.66 0.00 0.00 0.66 3881 2.8 0.00 0.42 0.42 0.00 0.00 0.42 4913 2.4 0.00 0.22 0.22 0.00 0.00 0.22 4891 2.1 0.00 0.13 0.13 0.00 0.00 0.13 7639 2.0 0.00 0.07 0.07 0.00 0.00 0.07 2364 WGT: 1.00 1.00 Centric reflections only: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.39 0.39 0.00 0.00 0.39 2631 5.6 0.00 0.63 0.63 0.00 0.00 0.63 403 3.5 0.00 0.59 0.59 0.00 0.00 0.59 633 2.8 0.00 0.40 0.40 0.00 0.00 0.40 560 2.4 0.00 0.23 0.23 0.00 0.00 0.23 451 2.1 0.00 0.15 0.15 0.00 0.01 0.15 500 2.0 0.00 0.06 0.06 0.00 0.02 0.06 84 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.32 0.32 0.00 0.00 0.32 27465 5.6 0.00 0.64 0.64 0.00 0.00 0.64 1549 3.5 0.00 0.65 0.65 0.00 0.00 0.65 4514 2.8 0.00 0.42 0.42 0.00 0.00 0.42 5473 2.4 0.00 0.22 0.22 0.00 0.00 0.22 5342 2.1 0.00 0.13 0.13 0.00 0.00 0.13 8139 2.0 0.00 0.07 0.07 0.00 0.00 0.07 2448 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.32 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.00 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 1.00 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 0.00 * * * * Bias ratio is given by /(FOMA*FOMB), * * where phiA and FOMA are phase and from prior (model or * * experiment) and phiB and FOMB are from map. * * Bias ratio is about 1 if phiA and phiB are independent, * * >1 if phiB is biased by phiA, * * <1 if FOMA or FOMB are overestimated * * * * If BIAS RATIO <1, CORRECTED FOM = ESTIMATED FOM * BIAS RATIO * ********************************************************************** Analysis of FC CC of FP and FC vs resolution (CALC is fit to the observed CC with a pseudo-B) ACENTRIC CENTRIC N CC CALC N CC CALC DMIN 69 0.71 0.96 55 0.75 0.96 13.00 144 0.95 0.96 68 0.92 0.96 9.39 285 0.93 0.95 98 0.93 0.95 7.22 529 0.91 0.94 146 0.93 0.94 5.78 536 0.95 0.94 117 0.94 0.94 5.06 981 0.97 0.93 178 0.96 0.93 4.33 1195 0.96 0.91 179 0.94 0.91 3.83 1350 0.95 0.90 189 0.93 0.90 3.47 1567 0.93 0.89 197 0.90 0.89 3.18 1597 0.91 0.88 184 0.86 0.88 2.96 2136 0.87 0.86 221 0.83 0.86 2.74 1849 0.84 0.85 170 0.85 0.85 2.60 2267 0.84 0.84 200 0.82 0.84 2.46 2844 0.83 0.82 224 0.80 0.82 2.31 3489 0.81 0.81 238 0.78 0.81 2.17 2214 0.76 0.79 91 0.71 0.79 2.06 1781 0.70 0.77 61 0.58 0.77 1.95 Overall average CC: 0.85252951309500191 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.392 B-value to apply to Fc= 12.469 Overall R-factor for FC vs FP: 0.198 for 27449 reflections Writing overall R-factor of 0.199 to resolve.rfactor Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.00 -0.01 24834 0.02 0.02 2631 0.00 -0.00 27465 5.6 -0.03 -0.04 1146 0.01 0.04 403 -0.02 -0.02 1549 3.5 0.00 0.00 3881 0.00 -0.01 633 0.00 -0.00 4514 2.8 0.01 -0.01 4913 0.05 0.03 560 0.01 -0.01 5473 2.4 0.01 0.01 4891 0.02 0.03 451 0.01 0.01 5342 2.1 -0.00 -0.00 7639 0.02 0.08 500 -0.00 0.00 8139 2.0 0.01 0.02 2364 0.07 0.06 84 0.01 0.02 2448 Minor cycle 3 of 3 Resolution = 1.95 ____________________________________________________________ Final cycle Offset for s_rho_cur: -0.0723339 Values of m, alpha, s Centric: 0.39436299656839707 0.2066178 0.3654904 Acentric: 0.30678049457888540 0.1640683 0.3054244 Using all points for histograms Fraction protein = 0.528 272756 Fraction solvent= 0.472 243428 Plot 6 Plot of Observed (o) and model (x) electron density distributions for protein region, where the model distribution is given by, p_model(beta*(rho+offset)) = p_ideal(rho) and then convoluted with a gaussian with width of sigma where sigma, offset and beta are given below under "Error estimate." 0.03.................................................. . . . . . . . xxxxx . . . xo ox. . . ox x . . ox .x . p(rho) . x . xx . . x . x . . x . oxxx . . x . oxxxx . . o . oxxxxxx . . x . ooxxxxxo . . xo . xxxxooooo . . xxxo . xxxxxxo 0.0 xxxxoo...........................................x -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Plot 7 Plot of Observed (o) and model (x) electron density distributions for solvent region 0.13.................................................. . . . . . . . oo . . .o . . o. . . oxxo . p(rho) . xxxx . . xx. x . . x . x . . xo . x . . o . x . . xo . x . . xo . oox . . xxoo . oxx . 0.0 xxxxxxxxxxxxxooo..........oxxxxxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- RMS CALC, OBS: 0.5459722 0.5772097 312921 Scale on recov to minimize (recov-obs)**2: 0.8684217 Actual scale on recov used: 0.8684217 Resulting scale * rms obs (recov)= 0.4741341 Comparison of image and map: RMS map= 0.58 RMSD between image and map is: 0.33 CC of image and map= 0.90 Overall CC of model FC and obs FO, corrected for fraction of non-solvent region covered by model: 0.7757277 Overall RMSD estimated from rms of current map * *std::sqrt(1.-cc_overall_est**2) Resulting estimate of RMSD taken from from CC of Fo Fc: 0.3642584 Final RMSD used for image target: 0.364258 Image information used in phasing: Number of points with... image based on model: 312921 image + NCS 0 image only: 0 no information: 205479 total in au: 518400 MAP RMS and SIG: 0.474 0.364 312921 Error estimate for map on this cycle The estimated error in this map is 0.13 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.12 respectively. The value of the scale factor beta relating idealized density distributions P_ideal(rho) to observed ones is: obs_rho = beta * (ideal_rho + offset) + sigma where beta = 0.92 offset is -0.08 and sigma is a random variable with rms value of 0.13 Number of points with protein histograms included: 312921 Mean starting figure of merit this cycle Overall Centric Acentric 0.32 0.39 0.31 27465 2631 24834 Mean normalized structure factor changes this cycle Acentric Centric All 0.06 0.06 0.06 24828 2631 27459 New figure of merit () of phasing based on: (1) experimental phase information, and (2) the probability of the resulting map These are the 2 sources of phase information used in resolve. The phase information from them should be correlated and the phase information from the map should increase during statistical density modification. Correlation between prior and map phase information is measured by , the mean cosine of the phase difference. Best estimate of true figure of merit of map-probability phasing is ratio of correlation to of prior information Fraction of phase information from prior is estimated from of prior, map Acentric reflections only: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.35 0.35 0.00 0.00 0.35 24834 5.6 0.00 0.72 0.72 0.00 0.00 0.72 1146 3.5 0.00 0.74 0.74 0.00 0.00 0.74 3881 2.8 0.00 0.50 0.50 0.00 0.00 0.50 4913 2.4 0.00 0.25 0.25 0.00 0.00 0.25 4891 2.1 0.00 0.14 0.14 0.00 0.00 0.14 7639 2.0 0.00 0.06 0.06 0.00 0.00 0.06 2364 WGT: 1.00 1.00 Centric reflections only: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.44 0.44 0.00 0.00 0.44 2631 5.6 0.00 0.70 0.70 0.00 0.00 0.70 403 3.5 0.00 0.66 0.66 0.00 0.00 0.66 633 2.8 0.00 0.47 0.47 0.00 0.00 0.47 560 2.4 0.00 0.26 0.26 0.00 0.00 0.26 451 2.1 0.00 0.16 0.16 0.00 0.01 0.16 500 2.0 0.00 0.06 0.06 0.00 0.02 0.06 84 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.35 0.35 0.00 0.00 0.35 27465 5.6 0.00 0.72 0.72 0.00 0.00 0.72 1549 3.5 0.00 0.73 0.73 0.00 0.00 0.73 4514 2.8 0.00 0.49 0.49 0.00 0.00 0.49 5473 2.4 0.00 0.25 0.25 0.00 0.00 0.25 5342 2.1 0.00 0.14 0.14 0.00 0.00 0.14 8139 2.0 0.00 0.06 0.06 0.00 0.00 0.06 2448 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.35 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.00 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 1.00 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 0.00 * * * * Bias ratio is given by /(FOMA*FOMB), * * where phiA and FOMA are phase and from prior (model or * * experiment) and phiB and FOMB are from map. * * Bias ratio is about 1 if phiA and phiB are independent, * * >1 if phiB is biased by phiA, * * <1 if FOMA or FOMB are overestimated * * * * If BIAS RATIO <1, CORRECTED FOM = ESTIMATED FOM * BIAS RATIO * ********************************************************************** Trying 2 small cycles with damping factor 0.75f Small cycle 1 of 2 Error estimate for map on this cycle The estimated error in this map is 0.13 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.12 respectively. The value of the scale factor beta relating idealized density distributions P_ideal(rho) to observed ones is: obs_rho = beta * (ideal_rho + offset) + sigma where beta = 0.92 offset is -0.08 and sigma is a random variable with rms value of 0.13 Number of points with protein histograms included: 312921 Mean starting figure of merit this cycle Overall Centric Acentric 0.32 0.39 0.31 27465 2631 24834 Mean normalized structure factor changes this cycle Acentric Centric All 0.05 0.05 0.05 24829 2631 27460 New figure of merit () of phasing based on: (1) experimental phase information, and (2) the probability of the resulting map These are the 2 sources of phase information used in resolve. The phase information from them should be correlated and the phase information from the map should increase during statistical density modification. Correlation between prior and map phase information is measured by , the mean cosine of the phase difference. Best estimate of true figure of merit of map-probability phasing is ratio of correlation to of prior information Fraction of phase information from prior is estimated from of prior, map Acentric reflections only: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.35 0.34 0.00 0.00 0.34 24834 5.6 0.00 0.72 0.70 0.00 0.00 0.70 1146 3.5 0.00 0.74 0.72 0.00 0.00 0.72 3881 2.8 0.00 0.50 0.48 0.00 0.00 0.48 4913 2.4 0.00 0.25 0.24 0.00 0.00 0.24 4891 2.1 0.00 0.14 0.14 0.00 0.00 0.14 7639 2.0 0.00 0.06 0.06 0.00 0.00 0.06 2364 WGT: 1.00 1.00 Centric reflections only: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.44 0.43 0.00 0.00 0.43 2631 5.6 0.00 0.70 0.68 0.00 0.00 0.68 403 3.5 0.00 0.66 0.64 0.00 0.00 0.64 633 2.8 0.00 0.47 0.45 0.00 0.00 0.45 560 2.4 0.00 0.26 0.25 0.00 0.00 0.25 451 2.1 0.00 0.16 0.15 0.00 0.01 0.15 500 2.0 0.00 0.06 0.06 0.00 0.02 0.06 84 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.35 0.34 0.00 0.00 0.34 27465 5.6 0.00 0.72 0.70 0.00 0.00 0.70 1549 3.5 0.00 0.73 0.71 0.00 0.00 0.71 4514 2.8 0.00 0.49 0.48 0.00 0.00 0.48 5473 2.4 0.00 0.25 0.24 0.00 0.00 0.24 5342 2.1 0.00 0.14 0.14 0.00 0.00 0.14 8139 2.0 0.00 0.06 0.06 0.00 0.00 0.06 2448 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.34 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.00 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 1.00 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 0.00 * * * * Bias ratio is given by /(FOMA*FOMB), * * where phiA and FOMA are phase and from prior (model or * * experiment) and phiB and FOMB are from map. * * Bias ratio is about 1 if phiA and phiB are independent, * * >1 if phiB is biased by phiA, * * <1 if FOMA or FOMB are overestimated * * * * If BIAS RATIO <1, CORRECTED FOM = ESTIMATED FOM * BIAS RATIO * ********************************************************************** Analysis of FC CC of FP and FC vs resolution (CALC is fit to the observed CC with a pseudo-B) ACENTRIC CENTRIC N CC CALC N CC CALC DMIN 69 0.67 0.97 55 0.73 0.97 13.00 144 0.93 0.96 68 0.90 0.96 9.39 285 0.91 0.95 98 0.89 0.95 7.22 529 0.89 0.93 146 0.89 0.93 5.78 536 0.93 0.92 117 0.90 0.92 5.06 981 0.95 0.90 178 0.94 0.90 4.33 1195 0.94 0.88 179 0.92 0.88 3.83 1350 0.92 0.85 189 0.89 0.85 3.47 1567 0.89 0.83 197 0.87 0.83 3.18 1597 0.85 0.81 184 0.77 0.81 2.96 2136 0.79 0.79 221 0.74 0.79 2.74 1849 0.73 0.76 170 0.76 0.76 2.60 2267 0.74 0.74 200 0.74 0.74 2.46 2844 0.72 0.72 224 0.73 0.72 2.31 3489 0.71 0.69 238 0.67 0.69 2.17 2214 0.63 0.66 91 0.57 0.66 2.06 1781 0.53 0.63 61 0.35 0.63 1.95 Overall average CC: 0.76891764615823188 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.063 B-value to apply to Fc= 23.851 Overall R-factor for FC vs FP: 0.262 for 27449 reflections Writing overall R-factor of 0.262 to resolve.rfactor Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.00 -0.01 24834 0.01 0.02 2631 0.00 -0.00 27465 5.6 -0.02 -0.04 1146 0.01 0.04 403 -0.01 -0.02 1549 3.5 -0.00 0.00 3881 -0.03 -0.02 633 -0.00 -0.00 4514 2.8 0.01 -0.01 4913 0.06 0.03 560 0.01 -0.01 5473 2.4 0.01 0.01 4891 -0.00 0.02 451 0.01 0.01 5342 2.1 -0.00 -0.00 7639 0.02 0.10 500 -0.00 0.00 8139 2.0 0.01 0.01 2364 0.05 0.00 84 0.01 0.01 2448 Small cycle 2 of 2 Error estimate for map on this cycle The estimated error in this map is 0.13 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.12 respectively. The value of the scale factor beta relating idealized density distributions P_ideal(rho) to observed ones is: obs_rho = beta * (ideal_rho + offset) + sigma where beta = 0.92 offset is -0.08 and sigma is a random variable with rms value of 0.13 Number of points with protein histograms included: 312921 Mean starting figure of merit this cycle Overall Centric Acentric 0.34 0.43 0.34 27465 2631 24834 Mean normalized structure factor changes this cycle Acentric Centric All 0.02 0.02 0.02 24828 2631 27459 New figure of merit () of phasing based on: (1) experimental phase information, and (2) the probability of the resulting map These are the 2 sources of phase information used in resolve. The phase information from them should be correlated and the phase information from the map should increase during statistical density modification. Correlation between prior and map phase information is measured by , the mean cosine of the phase difference. Best estimate of true figure of merit of map-probability phasing is ratio of correlation to of prior information Fraction of phase information from prior is estimated from of prior, map Acentric reflections only: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.35 0.35 0.00 0.00 0.35 24834 5.6 0.00 0.72 0.72 0.00 0.00 0.72 1146 3.5 0.00 0.74 0.74 0.00 0.00 0.74 3881 2.8 0.00 0.50 0.50 0.00 0.00 0.50 4913 2.4 0.00 0.26 0.26 0.00 0.00 0.26 4891 2.1 0.00 0.14 0.14 0.00 0.00 0.14 7639 2.0 0.00 0.06 0.06 0.00 0.00 0.06 2364 WGT: 1.00 1.00 Centric reflections only: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.44 0.44 0.00 0.00 0.44 2631 5.6 0.00 0.70 0.70 0.00 0.00 0.70 403 3.5 0.00 0.66 0.66 0.00 0.00 0.66 633 2.8 0.00 0.47 0.47 0.00 0.00 0.47 560 2.4 0.00 0.27 0.27 0.00 0.00 0.27 451 2.1 0.00 0.16 0.16 0.00 0.01 0.16 500 2.0 0.00 0.06 0.06 0.00 0.02 0.06 84 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.00 0.36 0.36 0.00 0.00 0.36 27465 5.6 0.00 0.72 0.72 0.00 0.00 0.72 1549 3.5 0.00 0.73 0.73 0.00 0.00 0.73 4514 2.8 0.00 0.50 0.50 0.00 0.00 0.50 5473 2.4 0.00 0.26 0.26 0.00 0.00 0.26 5342 2.1 0.00 0.14 0.14 0.00 0.00 0.14 8139 2.0 0.00 0.06 0.06 0.00 0.00 0.06 2448 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.36 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.00 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 1.00 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 0.00 * * * * Bias ratio is given by /(FOMA*FOMB), * * where phiA and FOMA are phase and from prior (model or * * experiment) and phiB and FOMB are from map. * * Bias ratio is about 1 if phiA and phiB are independent, * * >1 if phiB is biased by phiA, * * <1 if FOMA or FOMB are overestimated * * * * If BIAS RATIO <1, CORRECTED FOM = ESTIMATED FOM * BIAS RATIO * ********************************************************************** Analysis of FC CC of FP and FC vs resolution (CALC is fit to the observed CC with a pseudo-B) ACENTRIC CENTRIC N CC CALC N CC CALC DMIN 69 0.69 0.99 55 0.75 0.99 13.00 144 0.94 0.98 68 0.91 0.98 9.39 285 0.92 0.97 98 0.91 0.97 7.22 529 0.90 0.95 145 0.90 0.95 5.78 536 0.94 0.93 117 0.92 0.93 5.06 981 0.96 0.91 177 0.95 0.91 4.33 1195 0.95 0.89 179 0.93 0.89 3.83 1350 0.93 0.86 189 0.91 0.86 3.47 1567 0.91 0.84 197 0.88 0.84 3.18 1597 0.87 0.81 184 0.81 0.81 2.96 2136 0.80 0.79 221 0.77 0.79 2.74 1849 0.74 0.76 170 0.77 0.76 2.60 2267 0.74 0.74 200 0.74 0.74 2.46 2844 0.71 0.71 224 0.73 0.71 2.31 3489 0.69 0.68 238 0.67 0.68 2.17 2214 0.60 0.65 91 0.55 0.65 2.06 1781 0.49 0.62 61 0.34 0.62 1.95 Overall average CC: 0.76771662616662850 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 0.974 B-value to apply to Fc= 24.217 Overall R-factor for FC vs FP: 0.263 for 27447 reflections Writing overall R-factor of 0.263 to resolve.rfactor Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 -0.00 -0.00 24834 0.02 0.02 2631 0.00 -0.00 27465 5.6 -0.02 -0.04 1146 0.01 0.04 403 -0.01 -0.02 1549 3.5 -0.00 0.00 3881 -0.02 -0.01 633 -0.00 -0.00 4514 2.8 0.01 -0.01 4913 0.07 0.03 560 0.01 -0.00 5473 2.4 0.01 0.01 4891 -0.01 0.01 451 0.00 0.01 5342 2.1 -0.01 -0.00 7639 0.03 0.10 500 -0.00 0.00 8139 2.0 -0.00 0.00 2364 -0.02 -0.02 84 -0.00 0.00 2448 Writing out 13 columns of data CC of prob map with current map: 0.9322842 resolve exit_info: source_file: /net/chevy/raid1/afonine/sources/solve_resolve/resolve/aaa_resolve_main.cpp source_line: 1670 status: 0 EndOfResolve