------------------------ COPYRIGHT NOTICE --------------------------------- Los Alamos National Laboratory This program was prepared by the Regents of the University of California 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 * * * * Type "resolvehelp" for on-line help * * or 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 2.09 of 25-Apr-2005) (size = 6) Tom Terwilliger, Los Alamos National Laboratory, "terwilliger@LANL.gov" >!solvent_content 0.60 ! solvent fraction >compare_file coords.pdb PDB file to compare: coords.pdb All done with inputs checking license file.. solve2.access The date today is 30-apr-05. Your license is good until 15-dec-96. OPENED INPUT MTZ FILE Logical Name: solve.mtz Filename: solve.mtz * Title: 3-wavelength MAD dataset ! a title for this dataset * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 Solve_mtz Solve_mtz Solve_mtz 113.9490 113.9490 32.4740 90.0000 90.0000 90.0000 0.97880 * Number of Columns = 11 * Number of Reflections = 12490 * Missing value set to NaN in input mtz file * Column Labels : H K L FP SIGFP PHIB FOM HLA HLB HLC HLD * Column Types : H H H F Q P W A A A A * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - use crystal cells) 113.9490 113.9490 32.4740 90.0000 90.0000 90.0000 * Resolution Range : 0.00262 0.22672 ( 19.540 - 2.100 A ) * Sort Order : 0 0 0 0 0 * Space group = 'I 4' (number 79) Opened mtz file solve.mtz Number of datasets: 2 Dataset 1HKL_base HKL_base HKL_base 0 113.948997 113.948997 32.473999 90. 90. 90. 0. Dataset 2Solve_mtz Solve_mtz Solve_mtz 1 113.948997 113.948997 32.473999 90. 90. 90. 0.978799999 Number of columns: 11 H K L FP SIGFP PHIB FOM HLA HLB HLC HLD Data line--- LABIN FP=FP SIGFP=SIGFP PHIB=PHIB FOM=FOM HLA=HLA HLB=HLB HLC=HLC HLD=HLD FP taken from column 4 Dataset information for dataset number 2 and ID= 1 Dataset name:Solve_mtz Crystal name:Solve_mtz Project name:Solve_mtz Cell: 113.948997 113.948997 32.473999 90. 90. 90. Wavelength: 0.978799999 PHIB taken from column 6 FOM taken from column 7 Using HLA HLB HLC HLD coefficients Reading in SIGFP from column 5 No FreeR_flag read in but FreeR_flag will be created Total of 12490 reflections read from file Defining FreeR_flag= 0 as free set Created FREE set with 634 members Fraction = 0.05 Mean FOM of input data (Working set) = 0.74 for n= 11856 Mean FOM of input data (FREE set) = 0.73 for n= 634 FREE set will be excluded only in testing cycles, if at all Free R reflections are those with FreeR_flag= 0 Total of 634 of 12490 reflections in test set High-resolution limit of input phased data: 2.10 Adding F000 term (0.0) to this list Closed mtz file Starting resolution: 2.10 max: 2.10 Space group is 79 Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /usr/local/lib/solve/syminfo.lib Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /usr/local/lib/solve/syminfo.lib Fine grids used for FFT Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /usr/local/lib/solve/syminfo.lib ****** CENTRIC ZONES ****** CENTRIC Zone 1 Reflections of type hk0 Transformations from orthogonal to fractional and back: Orthogonal to fractional fractional x= 0.00878 X + 0.00000 Y + 0.00000 Z fractional y= 0.00000 X + 0.00878 Y + 0.00000 Z fractional z= 0.00000 X + 0.00000 Y + 0.03079 Z Fractional to orthogonal Orthogonal X=113.94900 x + 0.00013 y + 0.00004 z Orthogonal Y= 0.00000 x + 113.94900 y + 0.00004 z Orthogonal Z= 0.00000 x + 0.00000 y + 32.47400 z Estimated # of atoms in au: 1216 Not separating out FREE set from other reflections for main cycles. Using all data. Expected I corrected for centering by factor of 2 Results of wilson scaling: Scale on I = 2.825 B-value = 9.705 Scaling data with value of 2.825 Reading model density histograms from /usr/local/lib/solve/segments/rho.list Read total of 6 sets of density functions Highest value of ix, iy, iz in a.u: 166 84 29 nu nv nw: 168 168 60 Summary of starting FOM vs resolution RES FOM FOM-smoothed N 16.09 0.77 0.83 33 11.60 0.80 0.82 75 8.72 0.86 0.82 147 6.88 0.85 0.81 240 5.81 0.83 0.81 251 5.01 0.77 0.80 432 4.37 0.74 0.79 516 3.92 0.76 0.78 576 3.57 0.74 0.78 677 3.30 0.76 0.77 684 3.07 0.77 0.76 897 2.87 0.78 0.75 800 2.72 0.77 0.74 973 2.56 0.78 0.73 1209 2.41 0.73 0.72 1592 2.27 0.70 0.70 1489 2.16 0.66 0.69 1850 Mean fom of this map was: 0.74 Starting phases assumed to be experimental (To override, use "phases_from_resolve") Estimating optimal initial smoothing radius using the function: R=2.41 * (dmin**0.90) * (fom**-0.26) with dmin = 2.10017443 and fom = 0.738958359 Leading to R= 5.08400106 To override, set "wang_radius_cycle", "wang_radius", or "wang_radius_start" Setting final smoothing radius to 4. To override, set "wang_radius_cycle", "wang_radius", or "wang_radius_finish" Opening ha.pdb and reading coordinates Center of molecule read in with 3 atoms is 39.3396721 28.9799995 9.89533329 ----------------------------------------------------------------- ----------------------------------------------------------------- Searching for NCS in supplied heavy atom sites from the file: ha.pdb NCS: Total of 3 heavy atom sites read in NCS: Points within 1.05 A will be considered close Max distance of an atom to origin: 38.6 A. NCS: Number of expanded coordinates = 14, or 4 per atom NCS: Only included coordinates within 38.57 A of the origin. NCS: (Left out 634 coordinates ) NCS: Found total of 0 sets of matching distances ***** RESULT: No NCS found ***** End of searching for NCS in supplied heavy atom sites ----------------------------------------------------------------- ----------------------------------------------------------------- Adding extra mask cycle at end to build atomic model Solvent content will be found using minimum R at start Using database entry 5 for histograms (" 3 A dehalogenase model ") Using free set for tests (override with "use_all_for_test") Total mask cycles: 36 Total density modification mask cycles: 35 Cycle Ref NCS Use NCS Build image solvent Extend Cycles Test 1- 15 NO NO NO NO YES NO 2 solvent content 16 NO NO NO NO YES NO 10 1- 31 NO NO NO NO YES NO 2 solvent content 32 NO NO NO NO YES NO 10 33 NO NO NO NO YES NO 10 34 NO NO NO NO YES NO 10 35 NO NO NO NO YES NO 10 36 NO NO YES NO NO NO 0 Mask cycle 1 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.90 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.365544587 to "resolve.rfactor" Writing overall R-factor 0.406995118 to "resolve.rfactor" Writing overall R-factor 0.322345316 to "resolve.rfactor" Writing overall R-factor 0.337040216 to "resolve.rfactor" Mask cycle 2 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.80 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.358908862 to "resolve.rfactor" Writing overall R-factor 0.394437373 to "resolve.rfactor" Writing overall R-factor 0.306383997 to "resolve.rfactor" Writing overall R-factor 0.317692727 to "resolve.rfactor" Mask cycle 3 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.75 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.355986148 to "resolve.rfactor" Writing overall R-factor 0.38732329 to "resolve.rfactor" Writing overall R-factor 0.299158275 to "resolve.rfactor" Writing overall R-factor 0.304810435 to "resolve.rfactor" Mask cycle 4 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.70 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.352074981 to "resolve.rfactor" Writing overall R-factor 0.381019115 to "resolve.rfactor" Writing overall R-factor 0.287751019 to "resolve.rfactor" Writing overall R-factor 0.293971241 to "resolve.rfactor" Mask cycle 5 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.65 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.351613492 to "resolve.rfactor" Writing overall R-factor 0.376832426 to "resolve.rfactor" Writing overall R-factor 0.280986905 to "resolve.rfactor" Writing overall R-factor 0.284453958 to "resolve.rfactor" Mask cycle 6 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.60 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.356178671 to "resolve.rfactor" Writing overall R-factor 0.374934077 to "resolve.rfactor" Writing overall R-factor 0.282096535 to "resolve.rfactor" Writing overall R-factor 0.272426039 to "resolve.rfactor" Mask cycle 7 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.55 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.371841908 to "resolve.rfactor" Writing overall R-factor 0.378118396 to "resolve.rfactor" Writing overall R-factor 0.283286303 to "resolve.rfactor" Writing overall R-factor 0.273742884 to "resolve.rfactor" Mask cycle 8 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.50 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.38587603 to "resolve.rfactor" Writing overall R-factor 0.386017621 to "resolve.rfactor" Writing overall R-factor 0.291041344 to "resolve.rfactor" Writing overall R-factor 0.276281923 to "resolve.rfactor" Mask cycle 9 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.45 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.392770976 to "resolve.rfactor" Writing overall R-factor 0.390323281 to "resolve.rfactor" Writing overall R-factor 0.29606843 to "resolve.rfactor" Writing overall R-factor 0.27973488 to "resolve.rfactor" Mask cycle 10 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.40 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.398662418 to "resolve.rfactor" Writing overall R-factor 0.395446688 to "resolve.rfactor" Writing overall R-factor 0.3432917 to "resolve.rfactor" Writing overall R-factor 0.26820761 to "resolve.rfactor" Mask cycle 11 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.35 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.417760223 to "resolve.rfactor" Writing overall R-factor 0.422657073 to "resolve.rfactor" Writing overall R-factor 0.335618883 to "resolve.rfactor" Writing overall R-factor 0.314305544 to "resolve.rfactor" Mask cycle 12 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.30 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.419587642 to "resolve.rfactor" Writing overall R-factor 0.425890565 to "resolve.rfactor" Writing overall R-factor 0.337924629 to "resolve.rfactor" Writing overall R-factor 0.320018321 to "resolve.rfactor" Mask cycle 13 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.25 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.422574848 to "resolve.rfactor" Writing overall R-factor 0.428511351 to "resolve.rfactor" Writing overall R-factor 0.344432771 to "resolve.rfactor" Writing overall R-factor 0.327863783 to "resolve.rfactor" Mask cycle 14 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.20 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.426217645 to "resolve.rfactor" Writing overall R-factor 0.432864904 to "resolve.rfactor" Writing overall R-factor 0.350973397 to "resolve.rfactor" Writing overall R-factor 0.335226238 to "resolve.rfactor" Mask cycle 15 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.10 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.518105745 to "resolve.rfactor" Writing overall R-factor 0.495858401 to "resolve.rfactor" Writing overall R-factor 0.47468102 to "resolve.rfactor" Writing overall R-factor 0.434508502 to "resolve.rfactor" Estimation of solvent content in 15 tries Test# solvent p_zero r_value p(r_value) p_tot 1 0.90 0.01 0.32 0.05 0.00 2 0.80 0.01 0.31 0.06 0.01 3 0.75 0.01 0.30 0.07 0.01 4 0.70 0.01 0.29 0.09 0.02 5 0.65 0.02 0.28 0.11 0.04 6 0.60 0.04 0.28 0.11 0.06 7 0.55 0.12 0.28 0.10 0.20 8 0.50 0.12 0.29 0.08 0.16 9 0.45 0.12 0.30 0.08 0.14 10 0.40 0.12 0.34 0.04 0.08 11 0.35 0.12 0.34 0.04 0.08 12 0.30 0.12 0.34 0.04 0.08 13 0.25 0.12 0.34 0.04 0.08 14 0.20 0.04 0.35 0.04 0.02 15 0.10 0.01 0.47 0.04 0.00 Overall estimate of solvent content: 0.46 Saving values for future cycles... Saving value in "resolve.solvent" Mask cycle 16 Weighting this cycle: 1. Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.46 Smoothing radius: 5.08 Using histogram-based mask Assuming this cycle is unbiased (no 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 . . + x . . + x . . + xx . . + x . . +xx . p(protein) . xxx . 0.5 . + . . + . . xx + . . xxxxxx + . . + . . xxx + . . xxxxxxxx + . 0.0 .x.....................+.......................... 0 20 40 60 80 100 Percentile of grid points ------------------------------------------------------------------------------- Minor cycle 1 of 10 Resolution = 2.10 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.................................................. . . . . . . . xxxxx. . . xxo oxo . . xx .xx . . xo . x . p(rho) . xx . xxo . . oo . xx . . x . xxx . . x . xxx . . ox . ooxx . . xx . ooxxxx . . oxx . ooxxxx . xxxx . xxxxxoooo 0.0 x.............................................xxxx -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 0.05.................................................. . . . . . . . xxxx . . xx. xx . . x . x . . xx . x . p(rho) . ox . x . . x . x . . x . x . . xx . x . . xx . x . . xo . ox . . xo . oxx . . xxx . xxx . 0.0 xxxxxxxx.........................xxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Error estimate for map on this cycle The estimated error in this map is 0.21 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.43 and 0.22 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 = 0.75, offset is -0.25 and sigma is a random variable with rms value of 0.21 Mean starting figure of merit this cycle Overall Centric Acentric 0.74 0.56 0.76 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.14 0.23 0.15 11352 1137 12489 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: 0.75 0.40 0.83 0.56 0.76 0.83 11352 6.0 0.87 0.68 0.95 0.67 0.73 0.95 431 3.8 0.78 0.72 0.92 0.61 0.57 0.92 1473 3.0 0.78 0.60 0.89 0.64 0.67 0.89 1892 2.6 0.79 0.39 0.85 0.59 0.80 0.85 1932 2.3 0.75 0.27 0.79 0.53 0.82 0.79 3459 2.1 0.68 0.19 0.71 0.44 0.81 0.71 2165 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: 0.56 0.43 0.73 0.33 0.58 0.73 1138 6.0 0.71 0.57 0.89 0.38 0.58 0.82 130 3.8 0.62 0.59 0.84 0.37 0.51 0.84 222 3.0 0.56 0.53 0.79 0.31 0.52 0.79 197 2.6 0.55 0.40 0.71 0.25 0.60 0.71 179 2.3 0.53 0.27 0.63 0.34 0.68 0.63 262 2.1 0.42 0.24 0.52 0.29 0.65 0.52 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.41 0.82 0.54 0.75 0.82 12490 6.0 0.83 0.66 0.93 0.60 0.70 0.93 561 3.8 0.76 0.70 0.91 0.58 0.57 0.91 1695 3.0 0.76 0.59 0.88 0.61 0.65 0.88 2089 2.6 0.77 0.39 0.84 0.57 0.78 0.84 2111 2.3 0.73 0.27 0.78 0.51 0.81 0.78 3721 2.1 0.66 0.19 0.70 0.43 0.80 0.70 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.82 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.75 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.25 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.79 * * * * 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 20 0.43 0.68 13 -0.47 0.68 14.00 53 0.78 0.68 23 0.69 0.68 10.11 111 0.74 0.67 37 0.73 0.67 7.78 196 0.79 0.67 44 0.66 0.67 6.22 211 0.65 0.66 41 0.63 0.66 5.44 365 0.69 0.66 67 0.49 0.66 4.67 457 0.67 0.65 63 0.45 0.65 4.12 511 0.67 0.64 66 0.35 0.64 3.73 606 0.66 0.64 71 0.50 0.64 3.42 621 0.67 0.63 64 0.42 0.63 3.19 817 0.67 0.62 82 0.49 0.62 2.96 738 0.61 0.61 64 0.65 0.61 2.80 893 0.66 0.61 83 0.45 0.61 2.64 1123 0.61 0.60 92 0.55 0.60 2.49 1484 0.59 0.59 114 0.35 0.59 2.33 1395 0.65 0.58 99 0.60 0.58 2.22 1751 0.48 0.57 115 0.54 0.57 2.10 Overall average CC: 0.608045578 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 9.792 B-value to apply to Fc= -3.077 Overall R-factor for FC vs FP: 0.378 for 12490 reflections Leaving out 1 reflections with FC=0 and correcting R-factor to 0.377868474 from 0.377849102 as only 99.9919968% of the reflections are ok Writing overall R-factor 0.377868474 to "resolve.rfactor" Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.92 0.94 11352. 0.72 0.80 1138. 0.90 0.93 12490. 6.0 0.93 0.94 431. 0.72 0.80 130. 0.88 0.91 561. 3.8 0.86 0.86 1473. 0.71 0.76 222. 0.84 0.85 1695. 3.0 0.90 0.92 1892. 0.68 0.71 197. 0.88 0.90 2089. 2.6 0.94 0.96 1932. 0.68 0.80 179. 0.92 0.95 2111. 2.3 0.94 0.97 3459. 0.77 0.90 262. 0.93 0.96 3721. 2.1 0.94 0.97 2165. 0.73 0.84 148. 0.92 0.97 2313. Minor cycle 2 of 10 Resolution = 2.10 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.................................................. . . . . xxx . . . xxxooxxoooo . . xxooo o xxo . . xxo xxoo . . xoo .xxo . p(rho) . ox . xooo . . oox . xxoo . . xx . xxx . . ox . xxxxx . . oxx . oooxxxxxxx . .ooxx . ooooo xxxxxx . oxx . oooooooxxxxx o x . ooooooxo 0.0 x................................................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 0.09.................................................. . . . . . . . oo . . o.oo . . o . . . oxxxoo . p(rho) . oxx. x . . xx . x . . x . xx . . x . ox . . xo . xx . . xo . oxx . . xoo . oxx . . xxxoo . oxxx . 0.0 xxxxxxxxxxooo...............oooxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Error estimate for map on this cycle The estimated error in this map is 0.16 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.56 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 = 1.12, offset is -0.20 and sigma is a random variable with rms value of 0.16 Mean starting figure of merit this cycle Overall Centric Acentric 0.82 0.73 0.83 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.10 0.13 0.10 11352 1138 12490 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: 0.75 0.58 0.86 0.67 0.66 0.86 11352 6.0 0.87 0.83 0.97 0.81 0.58 0.97 431 3.8 0.78 0.86 0.96 0.77 0.38 0.96 1473 3.0 0.78 0.78 0.93 0.76 0.49 0.93 1892 2.6 0.79 0.61 0.89 0.72 0.68 0.89 1932 2.3 0.75 0.46 0.83 0.63 0.73 0.83 3459 2.1 0.68 0.35 0.75 0.52 0.73 0.75 2165 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: 0.56 0.62 0.81 0.47 0.47 0.81 1138 6.0 0.71 0.74 0.94 0.53 0.48 0.94 130 3.8 0.62 0.77 0.92 0.47 0.42 0.92 222 3.0 0.56 0.72 0.88 0.53 0.41 0.88 197 2.6 0.55 0.62 0.81 0.42 0.46 0.81 179 2.3 0.53 0.48 0.72 0.44 0.53 0.72 262 2.1 0.42 0.43 0.61 0.41 0.50 0.61 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.59 0.86 0.65 0.64 0.86 12490 6.0 0.83 0.81 0.96 0.75 0.56 0.96 561 3.8 0.76 0.85 0.95 0.73 0.38 0.95 1695 3.0 0.76 0.78 0.92 0.74 0.48 0.92 2089 2.6 0.77 0.61 0.88 0.70 0.66 0.88 2111 2.3 0.73 0.46 0.82 0.62 0.71 0.82 3721 2.1 0.66 0.35 0.74 0.51 0.72 0.74 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.86 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.64 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.36 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.51 * * * * 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 20 0.72 0.90 13 0.11 0.90 14.00 53 0.88 0.89 23 0.85 0.89 10.11 111 0.89 0.89 37 0.92 0.89 7.78 196 0.89 0.88 44 0.64 0.88 6.22 211 0.89 0.88 41 0.87 0.88 5.44 365 0.88 0.87 67 0.83 0.87 4.67 457 0.87 0.86 63 0.88 0.86 4.12 511 0.88 0.85 66 0.79 0.85 3.73 606 0.86 0.84 71 0.79 0.84 3.42 621 0.86 0.83 64 0.82 0.83 3.19 817 0.86 0.82 82 0.88 0.82 2.96 738 0.84 0.81 64 0.89 0.81 2.80 893 0.84 0.80 83 0.76 0.80 2.64 1123 0.80 0.79 92 0.77 0.79 2.49 1484 0.79 0.78 114 0.73 0.78 2.33 1395 0.80 0.76 99 0.82 0.76 2.22 1751 0.66 0.75 115 0.79 0.75 2.10 Overall average CC: 0.807347596 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.881 B-value to apply to Fc= 3.171 Overall R-factor for FC vs FP: 0.249 for 12490 reflections Leaving out 1 reflections with FC=0 and correcting R-factor to 0.248945504 from 0.248915806 as only 99.9919968% of the reflections are ok Writing overall R-factor 0.248945504 to "resolve.rfactor" Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.90 0.92 11352. 0.67 0.73 1138. 0.88 0.90 12490. 6.0 0.93 0.93 431. 0.69 0.75 130. 0.88 0.89 561. 3.8 0.86 0.86 1473. 0.65 0.69 222. 0.83 0.84 1695. 3.0 0.89 0.90 1892. 0.68 0.70 197. 0.87 0.88 2089. 2.6 0.92 0.93 1932. 0.65 0.70 179. 0.89 0.91 2111. 2.3 0.92 0.94 3459. 0.67 0.82 262. 0.90 0.93 3721. 2.1 0.90 0.94 2165. 0.68 0.75 148. 0.89 0.93 2313. Minor cycle 3 of 10 Resolution = 2.10 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.................................................. . . . . . . . xxxxxxooooo . . xx oooxx o o . . xooooo xx. oo . . oxoo xx o . p(rho) . oxx .xxoo . . o x . xxo . . oxx . xxx . . oox . xxxx . . o x . ooxxxxxxxx . .oxx . ooooo xxxxxxx o xx . oooooooooxxxxxx x . ooooooo 0.0 x................................................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 0.12.................................................. . . . . . . . oo . . o.o . . o. o . . . . p(rho) . o . o . . xxx o . . xx. xx . . x . x . . x . oxx . . x o . xx . . x o . ooxx . . xxx o . oo xx . 0.0 xxxxxxxxxxxoooo...........ooooxxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Error estimate for map on this cycle The estimated error in this map is 0.15 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.58 and 0.10 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 = 1.21, offset is -0.18 and sigma is a random variable with rms value of 0.15 Mean starting figure of merit this cycle Overall Centric Acentric 0.86 0.81 0.86 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.05 0.04 0.05 11352 1138 12490 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: 0.75 0.62 0.87 0.70 0.63 0.87 11352 6.0 0.87 0.85 0.97 0.83 0.55 0.97 431 3.8 0.78 0.87 0.96 0.78 0.35 0.96 1473 3.0 0.78 0.81 0.94 0.77 0.46 0.94 1892 2.6 0.79 0.65 0.90 0.74 0.64 0.90 1932 2.3 0.75 0.51 0.84 0.67 0.70 0.84 3459 2.1 0.68 0.40 0.77 0.56 0.70 0.77 2165 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: 0.56 0.65 0.82 0.47 0.45 0.82 1138 6.0 0.71 0.77 0.95 0.52 0.47 0.90 130 3.8 0.62 0.77 0.91 0.49 0.41 0.91 222 3.0 0.56 0.75 0.88 0.48 0.40 0.88 197 2.6 0.55 0.65 0.82 0.46 0.44 0.82 179 2.3 0.53 0.54 0.74 0.48 0.49 0.74 262 2.1 0.42 0.47 0.64 0.41 0.47 0.64 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.63 0.87 0.68 0.61 0.87 12490 6.0 0.83 0.83 0.97 0.76 0.53 0.97 561 3.8 0.76 0.86 0.95 0.74 0.36 0.95 1695 3.0 0.76 0.80 0.93 0.74 0.45 0.93 2089 2.6 0.77 0.65 0.89 0.72 0.62 0.89 2111 2.3 0.73 0.51 0.84 0.66 0.68 0.84 3721 2.1 0.66 0.40 0.76 0.55 0.69 0.76 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.87 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.61 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.39 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.47 * * * * 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 20 0.76 0.97 13 0.37 0.97 14.00 53 0.93 0.97 23 0.91 0.97 10.11 111 0.93 0.96 37 0.95 0.96 7.78 196 0.94 0.96 44 0.91 0.96 6.22 211 0.94 0.95 41 0.96 0.95 5.44 365 0.96 0.94 67 0.93 0.94 4.67 457 0.96 0.93 63 0.96 0.93 4.12 511 0.94 0.92 66 0.96 0.92 3.73 606 0.93 0.91 71 0.90 0.91 3.42 621 0.92 0.90 64 0.91 0.90 3.19 817 0.91 0.89 82 0.94 0.89 2.96 738 0.90 0.88 64 0.94 0.88 2.80 893 0.89 0.87 83 0.86 0.87 2.64 1123 0.86 0.86 92 0.86 0.86 2.49 1484 0.86 0.84 114 0.85 0.84 2.33 1395 0.86 0.83 99 0.87 0.83 2.22 1751 0.75 0.81 115 0.82 0.81 2.10 Overall average CC: 0.875035346 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.538 B-value to apply to Fc= 2.701 Overall R-factor for FC vs FP: 0.195 for 12490 reflections Leaving out 1 reflections with FC=0 and correcting R-factor to 0.195333287 from 0.195299298 as only 99.9919968% of the reflections are ok Writing overall R-factor 0.195333287 to "resolve.rfactor" Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.89 0.91 11352. 0.66 0.71 1138. 0.87 0.89 12490. 6.0 0.93 0.93 431. 0.69 0.73 130. 0.87 0.88 561. 3.8 0.85 0.85 1473. 0.67 0.68 222. 0.82 0.83 1695. 3.0 0.88 0.89 1892. 0.63 0.68 197. 0.86 0.87 2089. 2.6 0.91 0.92 1932. 0.65 0.69 179. 0.89 0.90 2111. 2.3 0.91 0.93 3459. 0.66 0.78 262. 0.89 0.92 3721. 2.1 0.89 0.93 2165. 0.66 0.73 148. 0.88 0.92 2313. Minor cycle 4 of 10 Resolution = 2.10 Plot 8 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.................................................. . . . . . . . xxx oooo . . xxx xxx .o . . xo oooo xx. o . . oxoooo xx o . p(rho) . ooox .xxoo . . o x . xx . . oxx . xxo . . oox . xxxx . . oox . ooxxxxxxxx . .oxx . oooo o xxxxxxxx o xx . ooooooooooxxxxxx x . ooooooo 0.0 x................................................x -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Plot 9 Plot of Observed (o) and model (x) electron density distributions for solvent region 0.14.................................................. . . . . . . . oo . . .o . . o. . . o. o . p(rho) . . . . o . o . . xxxx . . xx. xx . . x . xx . . xxo . x . . xxoo . o xx . . xxx oo . oo xxx . 0.0 xxxxxxxxxxxooooo..........oooxxxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.59 and 0.09 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 = 1.23, offset is -0.16 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.87 0.82 0.87 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.03 0.01 0.03 11352 1138 12490 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: 0.75 0.63 0.88 0.70 0.62 0.88 11352 6.0 0.87 0.85 0.97 0.84 0.54 0.97 431 3.8 0.78 0.88 0.96 0.78 0.34 0.96 1473 3.0 0.78 0.81 0.94 0.77 0.45 0.94 1892 2.6 0.79 0.66 0.90 0.74 0.63 0.90 1932 2.3 0.75 0.52 0.85 0.67 0.69 0.85 3459 2.1 0.68 0.41 0.77 0.56 0.70 0.77 2165 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: 0.56 0.66 0.83 0.49 0.44 0.83 1138 6.0 0.71 0.77 0.96 0.50 0.47 0.87 130 3.8 0.62 0.77 0.91 0.50 0.41 0.91 222 3.0 0.56 0.75 0.88 0.51 0.40 0.88 197 2.6 0.55 0.66 0.83 0.45 0.44 0.83 179 2.3 0.53 0.55 0.75 0.52 0.48 0.75 262 2.1 0.42 0.48 0.64 0.42 0.46 0.64 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.63 0.87 0.68 0.60 0.87 12490 6.0 0.83 0.83 0.97 0.76 0.52 0.97 561 3.8 0.76 0.86 0.96 0.74 0.35 0.96 1695 3.0 0.76 0.81 0.93 0.75 0.44 0.93 2089 2.6 0.77 0.66 0.89 0.72 0.62 0.89 2111 2.3 0.73 0.52 0.84 0.66 0.68 0.84 3721 2.1 0.66 0.41 0.76 0.55 0.68 0.76 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.87 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.60 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.40 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.45 * * * * 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 20 0.74 0.95 13 0.38 0.95 14.00 53 0.94 0.95 23 0.92 0.95 10.11 111 0.93 0.95 37 0.97 0.95 7.78 196 0.94 0.94 44 0.94 0.94 6.22 211 0.95 0.94 41 0.97 0.94 5.44 365 0.97 0.93 67 0.96 0.93 4.67 457 0.96 0.93 63 0.97 0.93 4.12 511 0.95 0.92 66 0.96 0.92 3.73 606 0.93 0.91 71 0.91 0.91 3.42 621 0.92 0.91 64 0.94 0.91 3.19 817 0.91 0.90 82 0.95 0.90 2.96 738 0.91 0.89 64 0.95 0.89 2.80 893 0.90 0.89 83 0.87 0.89 2.64 1123 0.87 0.88 92 0.88 0.88 2.49 1484 0.88 0.87 114 0.91 0.87 2.33 1395 0.87 0.86 99 0.89 0.86 2.22 1751 0.77 0.85 115 0.82 0.85 2.10 Overall average CC: 0.885903716 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.501 B-value to apply to Fc= 2.343 Overall R-factor for FC vs FP: 0.186 for 12490 reflections Leaving out 1 reflections with FC=0 and correcting R-factor to 0.185716301 from 0.185681537 as only 99.9919968% of the reflections are ok Writing overall R-factor 0.185716301 to "resolve.rfactor" Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.89 0.91 11352. 0.66 0.71 1138. 0.87 0.89 12490. 6.0 0.93 0.93 431. 0.71 0.73 130. 0.88 0.88 561. 3.8 0.85 0.85 1473. 0.67 0.68 222. 0.83 0.83 1695. 3.0 0.88 0.88 1892. 0.64 0.68 197. 0.86 0.87 2089. 2.6 0.91 0.92 1932. 0.64 0.68 179. 0.88 0.90 2111. 2.3 0.91 0.92 3459. 0.66 0.76 262. 0.89 0.91 3721. 2.1 0.89 0.92 2165. 0.66 0.72 148. 0.87 0.91 2313. Minor cycle 5 of 10 Resolution = 2.10 Plot 10 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.................................................. . . . . . . . oooo . . xxxxxxoo .o . . xx oooxx . o . . oxoooooo xx o . p(rho) . oox xxxoo . . o x . xx . . oxx . xxxx . . oox . xxxx . . oox . ooxxxxxxx . .o x . oooo xxxxxxxx o xxx . ooooooooooxxxxxx x . o ooooooo 0.0 x................................................x -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Plot 11 Plot of Observed (o) and model (x) electron density distributions for solvent region 0.14.................................................. . . . . . . . oo . . o.o . . . . . . o . p(rho) . o. . . o . o . . xxx . . xx. xx . . x . x . . xxo . oxx . . xx o . o xx . . xxxx o . oo xxx . 0.0 xxxxxxxxxxxooooo.........ooooxxxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.59 and 0.09 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 = 1.23, offset is -0.16 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.87 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.04 0.03 0.04 11352 1138 12490 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: 0.75 0.69 0.89 0.74 0.57 0.89 11352 6.0 0.87 0.89 0.98 0.86 0.47 0.98 431 3.8 0.78 0.90 0.97 0.80 0.29 0.97 1473 3.0 0.78 0.85 0.95 0.79 0.39 0.95 1892 2.6 0.79 0.72 0.91 0.77 0.57 0.91 1932 2.3 0.75 0.60 0.87 0.72 0.64 0.87 3459 2.1 0.68 0.50 0.79 0.62 0.64 0.79 2165 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: 0.56 0.71 0.85 0.51 0.42 0.85 1138 6.0 0.71 0.80 0.96 0.55 0.45 0.93 130 3.8 0.62 0.81 0.92 0.54 0.39 0.92 222 3.0 0.56 0.80 0.90 0.54 0.37 0.90 197 2.6 0.55 0.71 0.86 0.45 0.41 0.86 179 2.3 0.53 0.62 0.77 0.52 0.45 0.77 262 2.1 0.42 0.53 0.67 0.47 0.43 0.67 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.69 0.89 0.72 0.55 0.89 12490 6.0 0.83 0.87 0.97 0.79 0.46 0.97 561 3.8 0.76 0.89 0.96 0.76 0.30 0.96 1695 3.0 0.76 0.85 0.94 0.77 0.39 0.94 2089 2.6 0.77 0.72 0.91 0.75 0.56 0.91 2111 2.3 0.73 0.60 0.86 0.70 0.63 0.86 3721 2.1 0.66 0.50 0.79 0.61 0.63 0.79 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.89 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.55 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.45 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.40 * * * * 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 20 0.80 0.97 13 0.67 0.97 14.00 53 0.95 0.97 23 0.96 0.97 10.11 111 0.96 0.97 37 0.98 0.97 7.78 196 0.96 0.97 44 0.96 0.97 6.22 211 0.97 0.96 41 0.98 0.96 5.44 365 0.98 0.96 67 0.98 0.96 4.67 457 0.98 0.95 63 0.98 0.95 4.12 511 0.96 0.94 66 0.97 0.94 3.73 606 0.95 0.93 71 0.95 0.93 3.42 621 0.95 0.93 64 0.96 0.93 3.19 817 0.94 0.92 82 0.96 0.92 2.96 738 0.93 0.91 64 0.96 0.91 2.80 893 0.93 0.91 83 0.92 0.91 2.64 1123 0.86 0.90 92 0.90 0.90 2.49 1484 0.90 0.89 114 0.94 0.89 2.33 1395 0.89 0.88 99 0.91 0.88 2.22 1751 0.79 0.87 115 0.85 0.87 2.10 Overall average CC: 0.904549181 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.337 B-value to apply to Fc= 2.447 Overall R-factor for FC vs FP: 0.162 for 12490 reflections Leaving out 1 reflections with FC=0 and correcting R-factor to 0.161670119 from 0.161633432 as only 99.9919968% of the reflections are ok Writing overall R-factor 0.161670119 to "resolve.rfactor" Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.89 0.90 11352. 0.66 0.70 1138. 0.87 0.88 12490. 6.0 0.92 0.92 431. 0.71 0.72 130. 0.87 0.88 561. 3.8 0.85 0.85 1473. 0.68 0.69 222. 0.82 0.83 1695. 3.0 0.88 0.88 1892. 0.65 0.68 197. 0.85 0.86 2089. 2.6 0.90 0.91 1932. 0.62 0.65 179. 0.88 0.89 2111. 2.3 0.91 0.92 3459. 0.63 0.73 262. 0.89 0.91 3721. 2.1 0.88 0.91 2165. 0.68 0.73 148. 0.87 0.90 2313. Minor cycle 6 of 10 Resolution = 2.10 Plot 12 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.................................................. . . . . . . . xxx ooooo . . xx xxx . o . . xooooo xx. oo . . oxoo o xx o . p(rho) . ooox .xxo . . o x . xxoo . . oxx . xxx . . oox . xxxx . . oox . ooxxxxxxxx . ooxx . oooooo xxxxxxxx o xx . ooooooooo xxxxx x . ooooooo 0.0 x................................................x -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Plot 13 Plot of Observed (o) and model (x) electron density distributions for solvent region 0.14.................................................. . . . . . . . oo . . o.o . . . . . . . p(rho) . o. o . . . o . . oxxx . . xx. xx . . x . x . . xo . oxx . . xx o . o x . . xxxx o . oo xxx . 0.0 xxxxxxxxxxxooooo.........ooooxxxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.09 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 = 1.26, offset is -0.15 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.89 0.85 0.89 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.04 0.03 0.04 11352 1138 12490 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: 0.75 0.66 0.88 0.71 0.60 0.88 11352 6.0 0.87 0.87 0.97 0.84 0.51 0.97 431 3.8 0.78 0.89 0.97 0.79 0.33 0.97 1473 3.0 0.78 0.83 0.94 0.77 0.43 0.94 1892 2.6 0.79 0.69 0.91 0.75 0.61 0.91 1932 2.3 0.75 0.55 0.85 0.68 0.67 0.85 3459 2.1 0.68 0.44 0.78 0.58 0.68 0.78 2165 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: 0.56 0.68 0.83 0.49 0.43 0.83 1138 6.0 0.71 0.77 0.96 0.55 0.46 0.95 130 3.8 0.62 0.78 0.91 0.50 0.41 0.91 222 3.0 0.56 0.77 0.89 0.51 0.38 0.89 197 2.6 0.55 0.68 0.84 0.44 0.43 0.84 179 2.3 0.53 0.58 0.76 0.51 0.47 0.76 262 2.1 0.42 0.51 0.66 0.43 0.45 0.66 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.66 0.88 0.69 0.59 0.88 12490 6.0 0.83 0.84 0.97 0.77 0.50 0.97 561 3.8 0.76 0.87 0.96 0.75 0.34 0.96 1695 3.0 0.76 0.82 0.94 0.75 0.42 0.94 2089 2.6 0.77 0.69 0.90 0.72 0.60 0.90 2111 2.3 0.73 0.55 0.85 0.67 0.66 0.85 3721 2.1 0.66 0.45 0.77 0.57 0.66 0.77 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.88 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.59 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.41 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.42 * * * * 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 0.75 Small cycle 1 of 2 Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.09 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 = 1.26, offset is -0.15 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.89 0.85 0.89 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.03 0.02 0.03 11352 1138 12490 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: 0.75 0.66 0.88 0.71 0.60 0.88 11352 6.0 0.87 0.87 0.97 0.84 0.51 0.97 431 3.8 0.78 0.89 0.97 0.79 0.33 0.97 1473 3.0 0.78 0.83 0.94 0.77 0.43 0.94 1892 2.6 0.79 0.69 0.91 0.75 0.61 0.91 1932 2.3 0.75 0.55 0.86 0.68 0.67 0.86 3459 2.1 0.68 0.44 0.78 0.58 0.68 0.78 2165 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: 0.56 0.68 0.84 0.49 0.43 0.84 1138 6.0 0.71 0.77 0.96 0.55 0.46 0.95 130 3.8 0.62 0.78 0.91 0.50 0.41 0.91 222 3.0 0.56 0.77 0.89 0.51 0.38 0.89 197 2.6 0.55 0.68 0.84 0.44 0.43 0.84 179 2.3 0.53 0.58 0.76 0.51 0.47 0.76 262 2.1 0.42 0.51 0.66 0.43 0.45 0.66 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.66 0.88 0.69 0.59 0.88 12490 6.0 0.83 0.84 0.97 0.77 0.50 0.97 561 3.8 0.76 0.87 0.96 0.75 0.34 0.96 1695 3.0 0.76 0.82 0.94 0.75 0.42 0.94 2089 2.6 0.77 0.69 0.90 0.72 0.60 0.90 2111 2.3 0.73 0.55 0.85 0.67 0.66 0.85 3721 2.1 0.66 0.45 0.77 0.57 0.66 0.77 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.88 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.59 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.41 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.42 * * * * 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 20 0.75 0.96 13 0.44 0.96 14.00 53 0.94 0.96 23 0.93 0.96 10.11 111 0.94 0.96 37 0.97 0.96 7.78 196 0.95 0.96 44 0.95 0.96 6.22 211 0.96 0.95 41 0.97 0.95 5.44 365 0.98 0.95 67 0.97 0.95 4.67 457 0.97 0.94 63 0.97 0.94 4.12 511 0.95 0.93 66 0.96 0.93 3.73 606 0.94 0.93 71 0.92 0.93 3.42 621 0.93 0.92 64 0.94 0.92 3.19 817 0.93 0.91 82 0.95 0.91 2.96 738 0.92 0.90 64 0.95 0.90 2.80 893 0.91 0.90 83 0.89 0.90 2.64 1123 0.89 0.89 92 0.89 0.89 2.49 1484 0.89 0.88 114 0.94 0.88 2.33 1395 0.88 0.87 99 0.90 0.87 2.22 1751 0.79 0.86 115 0.82 0.86 2.10 Overall average CC: 0.89705801 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.417 B-value to apply to Fc= 2.122 Overall R-factor for FC vs FP: 0.175 for 12490 reflections Leaving out 1 reflections with FC=0 and correcting R-factor to 0.174624041 from 0.174588382 as only 99.9919968% of the reflections are ok Writing overall R-factor 0.174624041 to "resolve.rfactor" Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.89 0.90 11352. 0.66 0.70 1138. 0.87 0.88 12490. 6.0 0.92 0.92 431. 0.71 0.73 130. 0.87 0.88 561. 3.8 0.85 0.85 1473. 0.68 0.68 222. 0.82 0.83 1695. 3.0 0.87 0.88 1892. 0.65 0.68 197. 0.85 0.86 2089. 2.6 0.90 0.91 1932. 0.64 0.66 179. 0.88 0.89 2111. 2.3 0.91 0.92 3459. 0.66 0.75 262. 0.89 0.91 3721. 2.1 0.88 0.92 2165. 0.65 0.73 148. 0.87 0.91 2313. Small cycle 2 of 2 Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.09 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 = 1.26, offset is -0.15 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.84 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.01 0.01 0.01 11352 1138 12490 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: 0.75 0.65 0.88 0.70 0.61 0.88 11352 6.0 0.87 0.86 0.97 0.84 0.52 0.97 431 3.8 0.78 0.88 0.96 0.78 0.33 0.96 1473 3.0 0.78 0.82 0.94 0.77 0.43 0.94 1892 2.6 0.79 0.68 0.90 0.74 0.62 0.90 1932 2.3 0.75 0.54 0.85 0.68 0.68 0.85 3459 2.1 0.68 0.43 0.78 0.57 0.68 0.78 2165 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: 0.56 0.67 0.83 0.48 0.44 0.83 1138 6.0 0.71 0.77 0.96 0.52 0.47 0.90 130 3.8 0.62 0.78 0.91 0.49 0.41 0.91 222 3.0 0.56 0.76 0.89 0.50 0.39 0.89 197 2.6 0.55 0.67 0.84 0.43 0.43 0.84 179 2.3 0.53 0.57 0.76 0.50 0.47 0.76 262 2.1 0.42 0.50 0.65 0.41 0.45 0.65 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.65 0.88 0.68 0.59 0.88 12490 6.0 0.83 0.84 0.97 0.76 0.51 0.97 561 3.8 0.76 0.87 0.96 0.74 0.34 0.96 1695 3.0 0.76 0.82 0.94 0.75 0.43 0.94 2089 2.6 0.77 0.68 0.90 0.72 0.60 0.90 2111 2.3 0.73 0.54 0.85 0.66 0.66 0.85 3721 2.1 0.66 0.44 0.77 0.56 0.67 0.77 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.88 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.59 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.41 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.43 * * * * 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 20 0.73 0.96 13 0.40 0.96 14.00 53 0.94 0.96 23 0.92 0.96 10.11 111 0.94 0.96 37 0.97 0.96 7.78 196 0.95 0.95 44 0.95 0.95 6.22 211 0.96 0.95 41 0.97 0.95 5.44 365 0.98 0.94 67 0.97 0.94 4.67 457 0.97 0.94 63 0.97 0.94 4.12 511 0.95 0.93 66 0.96 0.93 3.73 606 0.94 0.92 71 0.91 0.92 3.42 621 0.93 0.92 64 0.94 0.92 3.19 817 0.92 0.91 82 0.95 0.91 2.96 738 0.92 0.90 64 0.95 0.90 2.80 893 0.91 0.89 83 0.89 0.89 2.64 1123 0.89 0.89 92 0.89 0.89 2.49 1484 0.89 0.88 114 0.94 0.88 2.33 1395 0.88 0.87 99 0.90 0.86 2.22 1751 0.78 0.85 115 0.83 0.85 2.10 Overall average CC: 0.895547092 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.442 B-value to apply to Fc= 2.134 Overall R-factor for FC vs FP: 0.178 for 12490 reflections Leaving out 1 reflections with FC=0 and correcting R-factor to 0.177682698 from 0.177647293 as only 99.9919968% of the reflections are ok Writing overall R-factor 0.177682698 to "resolve.rfactor" Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.89 0.90 11352. 0.66 0.70 1138. 0.87 0.88 12490. 6.0 0.92 0.92 431. 0.71 0.73 130. 0.87 0.88 561. 3.8 0.85 0.85 1473. 0.67 0.68 222. 0.82 0.83 1695. 3.0 0.87 0.88 1892. 0.65 0.67 197. 0.85 0.86 2089. 2.6 0.90 0.91 1932. 0.64 0.67 179. 0.88 0.90 2111. 2.3 0.91 0.92 3459. 0.64 0.75 262. 0.89 0.91 3721. 2.1 0.88 0.92 2165. 0.68 0.72 148. 0.87 0.91 2313. Minor cycle 7 of 10 Resolution = 2.10 Plot 14 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.................................................. . . . . . . . oo . . xxxxxxoo .oo . . xxo ooxx . o . . oxoo ooo xx o . p(rho) . oox xx o . . o x . xxo . . oxx . xxxo . . oox . xxxx . . oox . ooxxxxxxxx . .o x . oooo xxxxxxxx o xxx . oooooooooo xxxxxx x . ooooooo 0.0 x................................................x -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Plot 15 Plot of Observed (o) and model (x) electron density distributions for solvent region 0.15.................................................. . . . . . . . oo . . . . . o.o . . . . p(rho) . o. o . . . . . o . o . . xxxxx . . xx . x . . xo . oxx . . xx o . o xx . . xxxx o . oo xxx . 0.0 xxxxxxxxxxxooooo.........ooooxxxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.59 and 0.08 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 = 1.24, offset is -0.16 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.01 0.00 0.01 11352 1138 12490 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: 0.75 0.64 0.88 0.70 0.61 0.88 11352 6.0 0.87 0.86 0.97 0.84 0.53 0.97 431 3.8 0.78 0.88 0.96 0.78 0.34 0.96 1473 3.0 0.78 0.82 0.94 0.77 0.44 0.94 1892 2.6 0.79 0.67 0.90 0.74 0.63 0.90 1932 2.3 0.75 0.53 0.85 0.67 0.68 0.85 3459 2.1 0.68 0.42 0.78 0.57 0.69 0.78 2165 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: 0.56 0.67 0.83 0.48 0.44 0.83 1138 6.0 0.71 0.77 0.96 0.53 0.47 0.93 130 3.8 0.62 0.78 0.91 0.49 0.41 0.91 222 3.0 0.56 0.76 0.89 0.50 0.39 0.89 197 2.6 0.55 0.67 0.84 0.44 0.43 0.84 179 2.3 0.53 0.56 0.76 0.50 0.48 0.76 262 2.1 0.42 0.49 0.65 0.41 0.45 0.65 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.64 0.88 0.68 0.60 0.88 12490 6.0 0.83 0.84 0.97 0.77 0.51 0.97 561 3.8 0.76 0.87 0.96 0.74 0.35 0.96 1695 3.0 0.76 0.81 0.93 0.75 0.44 0.93 2089 2.6 0.77 0.67 0.90 0.72 0.61 0.90 2111 2.3 0.73 0.54 0.84 0.66 0.67 0.84 3721 2.1 0.66 0.43 0.77 0.56 0.67 0.77 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.88 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.60 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.40 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.44 * * * * 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 20 0.73 0.96 13 0.37 0.96 14.00 53 0.94 0.96 23 0.92 0.96 10.11 111 0.94 0.96 37 0.97 0.96 7.78 196 0.95 0.95 44 0.95 0.95 6.22 211 0.96 0.95 41 0.97 0.95 5.44 365 0.98 0.94 67 0.97 0.94 4.67 457 0.97 0.94 63 0.97 0.94 4.12 511 0.95 0.93 66 0.96 0.93 3.73 606 0.94 0.92 71 0.91 0.92 3.42 621 0.93 0.92 64 0.94 0.92 3.19 817 0.92 0.91 82 0.95 0.91 2.96 738 0.92 0.90 64 0.95 0.90 2.80 893 0.91 0.89 83 0.89 0.89 2.64 1123 0.88 0.89 92 0.89 0.89 2.49 1484 0.89 0.88 114 0.93 0.88 2.33 1395 0.88 0.87 99 0.90 0.87 2.22 1751 0.79 0.85 115 0.83 0.85 2.10 Overall average CC: 0.895977855 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.471 B-value to apply to Fc= 2.140 Overall R-factor for FC vs FP: 0.178 for 12490 reflections Leaving out 1 reflections with FC=0 and correcting R-factor to 0.177558795 from 0.177523375 as only 99.9919968% of the reflections are ok Writing overall R-factor 0.177558795 to "resolve.rfactor" Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.89 0.90 11352. 0.66 0.70 1138. 0.87 0.88 12490. 6.0 0.92 0.92 431. 0.71 0.73 130. 0.87 0.88 561. 3.8 0.85 0.85 1473. 0.66 0.68 222. 0.82 0.83 1695. 3.0 0.87 0.88 1892. 0.65 0.67 197. 0.85 0.86 2089. 2.6 0.90 0.92 1932. 0.64 0.67 179. 0.88 0.90 2111. 2.3 0.91 0.92 3459. 0.65 0.75 262. 0.89 0.91 3721. 2.1 0.88 0.92 2165. 0.68 0.72 148. 0.87 0.91 2313. Minor cycle 8 of 10 Resolution = 2.10 Plot 16 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.................................................. . . . . . . . ooo . . xxxxxxoo .oo . . xx ooxx . o . . oxoooooo xx o . p(rho) . oox xx o . . o x . xxo . . ooxx . xxx . . oox . xxxx . . oxx . ooxxxxxxx . .oox . ooooo xxxxxxxx o xxx . oooooooooooxxxxxx x . ooooooo 0.0 x................................................x -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Plot 17 Plot of Observed (o) and model (x) electron density distributions for solvent region 0.15.................................................. . . . . . . . oo . . . . . o.o . . . . p(rho) . o. o . . . . . o x o . . xxxxxx . . xx . x . . xo . oxx . . xx o . o xx . . xxxx o . oo xxx . 0.0 xxxxxxxxxxxooooo.........ooooxxxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.59 and 0.08 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 = 1.24, offset is -0.15 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.00 0.00 0.00 11352 1138 12490 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: 0.75 0.64 0.88 0.70 0.61 0.88 11352 6.0 0.87 0.86 0.97 0.84 0.53 0.97 431 3.8 0.78 0.88 0.96 0.78 0.34 0.96 1473 3.0 0.78 0.82 0.94 0.77 0.44 0.94 1892 2.6 0.79 0.67 0.90 0.74 0.63 0.90 1932 2.3 0.75 0.53 0.85 0.67 0.69 0.85 3459 2.1 0.68 0.42 0.77 0.57 0.69 0.77 2165 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: 0.56 0.67 0.83 0.48 0.44 0.83 1138 6.0 0.71 0.77 0.96 0.53 0.47 0.93 130 3.8 0.62 0.78 0.91 0.49 0.41 0.91 222 3.0 0.56 0.76 0.89 0.49 0.39 0.89 197 2.6 0.55 0.67 0.84 0.44 0.43 0.84 179 2.3 0.53 0.56 0.75 0.51 0.48 0.75 262 2.1 0.42 0.49 0.65 0.41 0.46 0.65 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.64 0.87 0.68 0.60 0.87 12490 6.0 0.83 0.84 0.97 0.77 0.51 0.97 561 3.8 0.76 0.87 0.96 0.74 0.35 0.96 1695 3.0 0.76 0.81 0.93 0.74 0.44 0.93 2089 2.6 0.77 0.67 0.90 0.72 0.61 0.90 2111 2.3 0.73 0.53 0.84 0.66 0.67 0.84 3721 2.1 0.66 0.43 0.77 0.56 0.68 0.77 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.87 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.60 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.40 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.44 * * * * 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 20 0.72 0.96 13 0.38 0.96 14.00 53 0.94 0.96 23 0.92 0.96 10.11 111 0.94 0.96 37 0.97 0.96 7.78 196 0.95 0.95 44 0.95 0.95 6.22 211 0.96 0.95 41 0.97 0.95 5.44 365 0.98 0.94 67 0.97 0.94 4.67 457 0.97 0.94 63 0.97 0.94 4.12 511 0.95 0.93 66 0.96 0.93 3.73 606 0.94 0.92 71 0.91 0.92 3.42 621 0.93 0.92 64 0.94 0.92 3.19 817 0.92 0.91 82 0.95 0.91 2.96 738 0.92 0.90 64 0.94 0.90 2.80 893 0.91 0.89 83 0.88 0.89 2.64 1123 0.88 0.89 92 0.89 0.89 2.49 1484 0.89 0.88 114 0.94 0.88 2.33 1395 0.88 0.87 99 0.90 0.87 2.22 1751 0.79 0.85 115 0.83 0.85 2.10 Overall average CC: 0.896010578 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.475 B-value to apply to Fc= 2.175 Overall R-factor for FC vs FP: 0.178 for 12490 reflections Leaving out 1 reflections with FC=0 and correcting R-factor to 0.177558258 from 0.177522838 as only 99.9919968% of the reflections are ok Writing overall R-factor 0.177558258 to "resolve.rfactor" Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.89 0.90 11352. 0.66 0.70 1138. 0.87 0.88 12490. 6.0 0.92 0.92 431. 0.71 0.73 130. 0.87 0.88 561. 3.8 0.85 0.85 1473. 0.67 0.68 222. 0.82 0.83 1695. 3.0 0.87 0.88 1892. 0.65 0.67 197. 0.85 0.86 2089. 2.6 0.90 0.92 1932. 0.64 0.67 179. 0.88 0.90 2111. 2.3 0.91 0.92 3459. 0.65 0.75 262. 0.89 0.91 3721. 2.1 0.89 0.92 2165. 0.68 0.72 148. 0.87 0.91 2313. Minor cycle 9 of 10 Resolution = 2.10 ____________________________________________________________ Final cycle Plot 18 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.................................................. . . . . . . . ooo . . xxxxxxoo .oo . . xx ooxx . o . . oxoooooo xx o . p(rho) . ooxo xx o . . o x . xxo . . oxx . xxxo . . oox . xxxx . . oxx . ooxxxxxxx . .oox . oooo xxxxxxxx o xxx . oooooooooo xxxxxx x . ooooooo 0.0 x................................................x -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Plot 19 Plot of Observed (o) and model (x) electron density distributions for solvent region 0.15.................................................. . . . . . . . oo . . . . . o.o . . . . p(rho) . o. o . . . . . o x o . . xxxxxx . . xx . x . . xo . oxx . . xx o . o xx . . xxxx o . oo xxx . 0.0 xxxxxxxxxxxooooo.........ooooxxxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.59 and 0.08 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 = 1.24, offset is -0.16 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.87 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.00 0.00 0.00 11352 1138 12490 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: 0.75 0.64 0.88 0.70 0.61 0.88 11352 6.0 0.87 0.86 0.97 0.84 0.53 0.97 431 3.8 0.78 0.88 0.96 0.78 0.34 0.96 1473 3.0 0.78 0.82 0.94 0.77 0.44 0.94 1892 2.6 0.79 0.67 0.90 0.74 0.63 0.90 1932 2.3 0.75 0.53 0.85 0.67 0.69 0.85 3459 2.1 0.68 0.42 0.77 0.57 0.69 0.77 2165 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: 0.56 0.67 0.83 0.48 0.44 0.83 1138 6.0 0.71 0.77 0.96 0.53 0.47 0.93 130 3.8 0.62 0.78 0.91 0.49 0.41 0.91 222 3.0 0.56 0.76 0.89 0.50 0.39 0.89 197 2.6 0.55 0.67 0.84 0.45 0.43 0.84 179 2.3 0.53 0.56 0.75 0.51 0.48 0.75 262 2.1 0.42 0.49 0.65 0.41 0.46 0.65 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.64 0.87 0.68 0.60 0.87 12490 6.0 0.83 0.84 0.97 0.77 0.52 0.97 561 3.8 0.76 0.87 0.96 0.74 0.35 0.96 1695 3.0 0.76 0.81 0.93 0.75 0.44 0.93 2089 2.6 0.77 0.67 0.90 0.72 0.61 0.90 2111 2.3 0.73 0.53 0.84 0.66 0.67 0.84 3721 2.1 0.66 0.42 0.77 0.56 0.68 0.77 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.87 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.60 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.40 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.44 * * * * 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 20 0.72 0.96 13 0.37 0.96 14.00 53 0.94 0.96 23 0.92 0.96 10.11 111 0.94 0.96 37 0.97 0.96 7.78 196 0.95 0.95 44 0.95 0.95 6.22 211 0.96 0.95 41 0.97 0.95 5.44 365 0.98 0.94 67 0.97 0.94 4.67 457 0.97 0.94 63 0.97 0.94 4.12 511 0.95 0.93 66 0.96 0.93 3.73 606 0.94 0.92 71 0.91 0.92 3.42 621 0.93 0.92 64 0.94 0.92 3.19 817 0.92 0.91 82 0.95 0.91 2.96 738 0.91 0.90 64 0.95 0.90 2.80 893 0.91 0.89 83 0.88 0.89 2.64 1123 0.88 0.89 92 0.89 0.88 2.49 1484 0.89 0.88 114 0.94 0.87 2.33 1395 0.88 0.86 99 0.90 0.86 2.22 1751 0.79 0.85 115 0.83 0.85 2.10 Overall average CC: 0.89540571 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.479 B-value to apply to Fc= 2.164 Overall R-factor for FC vs FP: 0.178 for 12490 reflections Leaving out 1 reflections with FC=0 and correcting R-factor to 0.178008229 from 0.177972838 as only 99.9919968% of the reflections are ok Writing overall R-factor 0.178008229 to "resolve.rfactor" Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.89 0.90 11352. 0.66 0.70 1138. 0.87 0.88 12490. 6.0 0.92 0.92 431. 0.71 0.73 130. 0.87 0.88 561. 3.8 0.85 0.85 1473. 0.66 0.68 222. 0.82 0.83 1695. 3.0 0.87 0.88 1892. 0.65 0.67 197. 0.85 0.86 2089. 2.6 0.90 0.92 1932. 0.64 0.67 179. 0.88 0.90 2111. 2.3 0.91 0.92 3459. 0.65 0.75 262. 0.89 0.91 3721. 2.1 0.89 0.92 2165. 0.68 0.72 148. 0.87 0.91 2313. *** Ending these minor cycles as nothing much is happening *** Mask cycle 17 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.90 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is biased (previous density modification) Writing overall R-factor 0.296598464 to "resolve.rfactor" Writing overall R-factor 0.315747529 to "resolve.rfactor" Writing overall R-factor 0.349951059 to "resolve.rfactor" Writing overall R-factor 0.332159728 to "resolve.rfactor" Mask cycle 18 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.80 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.250777394 to "resolve.rfactor" Writing overall R-factor 0.260476559 to "resolve.rfactor" Writing overall R-factor 0.337244928 to "resolve.rfactor" Writing overall R-factor 0.234880254 to "resolve.rfactor" Mask cycle 19 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.75 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.244599104 to "resolve.rfactor" Writing overall R-factor 0.25358519 to "resolve.rfactor" Writing overall R-factor 0.328033626 to "resolve.rfactor" Writing overall R-factor 0.232226998 to "resolve.rfactor" Mask cycle 20 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.70 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.236562505 to "resolve.rfactor" Writing overall R-factor 0.244802743 to "resolve.rfactor" Writing overall R-factor 0.345294565 to "resolve.rfactor" Writing overall R-factor 0.220598757 to "resolve.rfactor" Mask cycle 21 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.65 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.228125378 to "resolve.rfactor" Writing overall R-factor 0.2312489 to "resolve.rfactor" Writing overall R-factor 0.300580353 to "resolve.rfactor" Writing overall R-factor 0.214618355 to "resolve.rfactor" Mask cycle 22 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.60 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.220056906 to "resolve.rfactor" Writing overall R-factor 0.218062937 to "resolve.rfactor" Writing overall R-factor 0.258100808 to "resolve.rfactor" Writing overall R-factor 0.220151857 to "resolve.rfactor" Mask cycle 23 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.55 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.248696789 to "resolve.rfactor" Writing overall R-factor 0.201320291 to "resolve.rfactor" Writing overall R-factor 0.255665094 to "resolve.rfactor" Writing overall R-factor 0.209550649 to "resolve.rfactor" Mask cycle 24 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.50 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.217976227 to "resolve.rfactor" Writing overall R-factor 0.213096961 to "resolve.rfactor" Writing overall R-factor 0.251887828 to "resolve.rfactor" Writing overall R-factor 0.210828796 to "resolve.rfactor" Mask cycle 25 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.45 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.215711907 to "resolve.rfactor" Writing overall R-factor 0.215167359 to "resolve.rfactor" Writing overall R-factor 0.253894329 to "resolve.rfactor" Writing overall R-factor 0.220005557 to "resolve.rfactor" Mask cycle 26 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.40 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.2309158 to "resolve.rfactor" Writing overall R-factor 0.231690228 to "resolve.rfactor" Writing overall R-factor 0.278840542 to "resolve.rfactor" Writing overall R-factor 0.237803251 to "resolve.rfactor" Mask cycle 27 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.35 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.245423481 to "resolve.rfactor" Writing overall R-factor 0.237526402 to "resolve.rfactor" Writing overall R-factor 0.288065732 to "resolve.rfactor" Writing overall R-factor 0.249540061 to "resolve.rfactor" Mask cycle 28 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.30 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.282821864 to "resolve.rfactor" Writing overall R-factor 0.286878735 to "resolve.rfactor" Writing overall R-factor 0.340006322 to "resolve.rfactor" Writing overall R-factor 0.303682506 to "resolve.rfactor" Mask cycle 29 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.25 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.283027053 to "resolve.rfactor" Writing overall R-factor 0.287023246 to "resolve.rfactor" Writing overall R-factor 0.339788854 to "resolve.rfactor" Writing overall R-factor 0.303533018 to "resolve.rfactor" Mask cycle 30 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.20 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.361477107 to "resolve.rfactor" Writing overall R-factor 0.355197459 to "resolve.rfactor" Writing overall R-factor 0.409427732 to "resolve.rfactor" Writing overall R-factor 0.377335757 to "resolve.rfactor" Mask cycle 31 Weighting this cycle: 1. Using free R this cycle Testing solvent content this cycle Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.10 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Writing overall R-factor 0.418279946 to "resolve.rfactor" Writing overall R-factor 0.38925156 to "resolve.rfactor" Writing overall R-factor 0.476914585 to "resolve.rfactor" Writing overall R-factor 0.428932577 to "resolve.rfactor" Estimation of solvent content in 15 tries Test# solvent p_zero r_value p(r_value) p_tot 1 0.90 0.01 0.35 0.01 0.00 2 0.80 0.01 0.34 0.02 0.00 3 0.75 0.01 0.33 0.02 0.00 4 0.70 0.01 0.35 0.01 0.00 5 0.65 0.02 0.30 0.03 0.01 6 0.60 0.04 0.26 0.16 0.06 7 0.55 0.12 0.26 0.18 0.22 8 0.50 0.12 0.25 0.21 0.27 9 0.45 0.12 0.25 0.19 0.24 10 0.40 0.12 0.28 0.07 0.08 11 0.35 0.12 0.29 0.05 0.06 12 0.30 0.12 0.34 0.01 0.02 13 0.25 0.12 0.34 0.01 0.02 14 0.20 0.04 0.41 0.01 0.00 15 0.10 0.01 0.48 0.01 0.00 Overall estimate of solvent content: 0.48 Saving values for future cycles... Saving value in "resolve.solvent" Mask cycle 32 Weighting this cycle: 1. Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.48 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is unbiased (no previous density modification) Minor cycle 1 of 10 Resolution = 2.10 Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.10 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 = 1.27, offset is -0.17 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.87 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.02 0.01 0.02 11352 1138 12490 Writing overall R-factor 0.185233682 to "resolve.rfactor" Minor cycle 2 of 10 Resolution = 2.10 Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.09 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 = 1.27, offset is -0.17 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.01 0.01 0.01 11352 1138 12490 Writing overall R-factor 0.182838216 to "resolve.rfactor" Minor cycle 3 of 10 Resolution = 2.10 Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.09 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 = 1.27, offset is -0.17 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.01 0.01 0.01 11352 1138 12490 Small cycle 1 of 2 Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.09 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 = 1.27, offset is -0.17 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.01 0.00 0.01 11352 1138 12490 Writing overall R-factor 0.184976622 to "resolve.rfactor" Small cycle 2 of 2 Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.09 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 = 1.27, offset is -0.17 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.00 0.00 0.00 11352 1138 12490 Writing overall R-factor 0.184661433 to "resolve.rfactor" Minor cycle 4 of 10 Resolution = 2.10 ____________________________________________________________ Final cycle Plot 20 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.................................................. . . . . . . . ooo . . xxxxx oo .o . . xx xx . o . . ooxooooooo xx. oo . p(rho) . ooxo o xx o . . o x .xxo . . oxx . xxo . . oox . xxxx . . oox . ooxxxxxxx . .oxx . ooooo xxxxxxxxx o xx . oooooooooooxxxxxxx x . ooooooo 0.0 x................................................x -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Plot 21 Plot of Observed (o) and model (x) electron density distributions for solvent region 0.14.................................................. . . . . . . . oo . . . . . o.o . . . . p(rho) . o. o . . . . . o xxo . . xx. xx . . x . x . . xo . oxx . . xx o . o x . . xxxxoo . oo xxx . 0.0 xxxxxxxxxxxooooo..........oooxxxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.09 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 = 1.27, offset is -0.17 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.00 0.00 0.00 11352 1138 12490 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: 0.75 0.65 0.88 0.69 0.61 0.88 11352 6.0 0.87 0.86 0.97 0.83 0.52 0.97 431 3.8 0.78 0.88 0.96 0.77 0.33 0.96 1473 3.0 0.78 0.82 0.94 0.76 0.43 0.94 1892 2.6 0.79 0.68 0.90 0.73 0.62 0.90 1932 2.3 0.75 0.54 0.85 0.67 0.68 0.85 3459 2.1 0.68 0.43 0.78 0.56 0.69 0.78 2165 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: 0.56 0.68 0.83 0.48 0.44 0.83 1138 6.0 0.71 0.77 0.95 0.55 0.47 0.95 130 3.8 0.62 0.78 0.91 0.51 0.41 0.91 222 3.0 0.56 0.76 0.89 0.47 0.39 0.89 197 2.6 0.55 0.67 0.84 0.46 0.43 0.84 179 2.3 0.53 0.58 0.76 0.51 0.47 0.76 262 2.1 0.42 0.50 0.66 0.40 0.45 0.66 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.65 0.88 0.68 0.59 0.88 12490 6.0 0.83 0.84 0.97 0.76 0.51 0.97 561 3.8 0.76 0.87 0.96 0.74 0.34 0.96 1695 3.0 0.76 0.82 0.94 0.73 0.43 0.94 2089 2.6 0.77 0.68 0.90 0.71 0.60 0.90 2111 2.3 0.73 0.54 0.85 0.65 0.66 0.85 3721 2.1 0.66 0.43 0.77 0.55 0.67 0.77 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.88 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.59 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.41 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.41 * * * * 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 20 0.63 0.96 13 0.41 0.96 14.00 53 0.94 0.95 23 0.93 0.96 10.11 111 0.94 0.95 37 0.96 0.95 7.78 196 0.94 0.95 44 0.95 0.95 6.22 211 0.95 0.94 41 0.97 0.94 5.44 365 0.97 0.94 67 0.97 0.94 4.67 457 0.97 0.93 63 0.97 0.93 4.12 511 0.94 0.92 66 0.96 0.92 3.73 606 0.93 0.92 71 0.90 0.92 3.42 621 0.92 0.91 64 0.94 0.91 3.19 817 0.91 0.90 82 0.94 0.90 2.96 738 0.91 0.90 64 0.94 0.90 2.80 893 0.90 0.89 83 0.87 0.89 2.64 1123 0.88 0.88 92 0.89 0.88 2.49 1484 0.89 0.87 114 0.94 0.87 2.33 1395 0.88 0.86 99 0.90 0.86 2.22 1751 0.78 0.85 115 0.82 0.85 2.10 Overall average CC: 0.891132534 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.407 B-value to apply to Fc= 2.413 Overall R-factor for FC vs FP: 0.185 for 12490 reflections Leaving out 1 reflections with FC=0 and correcting R-factor to 0.184752077 from 0.184717238 as only 99.9919968% of the reflections are ok Writing overall R-factor 0.184752077 to "resolve.rfactor" Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.89 0.90 11352. 0.66 0.70 1138. 0.87 0.88 12490. 6.0 0.92 0.92 431. 0.69 0.73 130. 0.87 0.88 561. 3.8 0.84 0.84 1473. 0.66 0.68 222. 0.82 0.82 1695. 3.0 0.87 0.88 1892. 0.63 0.67 197. 0.85 0.86 2089. 2.6 0.90 0.91 1932. 0.65 0.67 179. 0.88 0.89 2111. 2.3 0.90 0.92 3459. 0.65 0.74 262. 0.89 0.91 3721. 2.1 0.88 0.92 2165. 0.66 0.72 148. 0.87 0.91 2313. *** Ending these minor cycles as nothing much is happening *** Mask cycle 33 Weighting this cycle: 1. Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.48 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is biased (previous density modification) Minor cycle 1 of 10 Resolution = 2.10 Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.08 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 = 1.27, offset is -0.17 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.02 0.01 0.02 11352 1138 12490 Writing overall R-factor 0.178239867 to "resolve.rfactor" Minor cycle 2 of 10 Resolution = 2.10 Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.08 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 = 1.26, offset is -0.19 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.01 0.00 0.01 11352 1138 12490 Writing overall R-factor 0.17421703 to "resolve.rfactor" Minor cycle 3 of 10 Resolution = 2.10 Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.08 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 = 1.27, offset is -0.19 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.00 0.00 0.00 11352 1138 12490 Writing overall R-factor 0.174137905 to "resolve.rfactor" Minor cycle 4 of 10 Resolution = 2.10 ____________________________________________________________ Final cycle Plot 22 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.................................................. . . . . . . . xxxxxxooooo . . xo oxx .oo . . oxooooo xx. o . . oox xx o . p(rho) . o x .xxoo . . oxx . xx o . . o x . xxx . . ox . xxxx . .oox . oooxxxxxxxx . .xx . ooooo xxxxxxx o xx . ooooooooooxxxxx x . ooooo 0.0 x................................................x -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Plot 23 Plot of Observed (o) and model (x) electron density distributions for solvent region 0.15.................................................. . . . . . . . oo . . . . . o.o . . . . p(rho) . o. o . . . . . o . o . . xxxxx . . xx . x . . xo . oxx . . xx o . o xx . . xxxx o . oo xxx . 0.0 xxxxxxxxxxxooooo.........ooooxxxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.60 and 0.08 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 = 1.26, offset is -0.19 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.00 0.00 0.00 11352 1138 12490 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: 0.75 0.65 0.88 0.70 0.60 0.88 11352 6.0 0.87 0.86 0.97 0.83 0.52 0.97 431 3.8 0.78 0.89 0.97 0.78 0.33 0.97 1473 3.0 0.78 0.83 0.94 0.77 0.42 0.94 1892 2.6 0.79 0.69 0.91 0.75 0.61 0.91 1932 2.3 0.75 0.55 0.85 0.68 0.67 0.85 3459 2.1 0.68 0.44 0.78 0.57 0.68 0.78 2165 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: 0.56 0.68 0.83 0.48 0.43 0.83 1138 6.0 0.71 0.77 0.96 0.56 0.47 0.96 130 3.8 0.62 0.79 0.90 0.48 0.40 0.89 222 3.0 0.56 0.77 0.89 0.48 0.38 0.89 197 2.6 0.55 0.68 0.84 0.44 0.43 0.84 179 2.3 0.53 0.58 0.76 0.53 0.47 0.76 262 2.1 0.42 0.51 0.66 0.40 0.45 0.66 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.66 0.88 0.68 0.59 0.88 12490 6.0 0.83 0.84 0.97 0.77 0.50 0.97 561 3.8 0.76 0.87 0.96 0.74 0.34 0.96 1695 3.0 0.76 0.82 0.94 0.74 0.42 0.94 2089 2.6 0.77 0.68 0.90 0.72 0.60 0.90 2111 2.3 0.73 0.55 0.85 0.67 0.66 0.85 3721 2.1 0.66 0.44 0.77 0.56 0.67 0.77 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.88 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.59 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.41 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.41 * * * * 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 20 0.64 0.97 13 0.35 0.97 14.00 53 0.94 0.96 23 0.91 0.96 10.11 111 0.94 0.96 37 0.96 0.96 7.78 196 0.95 0.96 44 0.95 0.96 6.22 211 0.96 0.95 41 0.97 0.95 5.44 365 0.98 0.95 67 0.97 0.95 4.67 457 0.97 0.94 63 0.98 0.94 4.12 511 0.95 0.93 66 0.97 0.93 3.73 606 0.94 0.93 71 0.92 0.93 3.42 621 0.94 0.92 64 0.95 0.92 3.19 817 0.93 0.91 82 0.95 0.91 2.96 738 0.92 0.90 64 0.95 0.90 2.80 893 0.91 0.90 83 0.89 0.90 2.64 1123 0.89 0.89 92 0.90 0.89 2.49 1484 0.90 0.88 114 0.95 0.88 2.33 1395 0.89 0.87 99 0.90 0.87 2.22 1751 0.80 0.86 115 0.83 0.86 2.10 Overall average CC: 0.901116133 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.368 B-value to apply to Fc= 2.541 Overall R-factor for FC vs FP: 0.174 for 12490 reflections Leaving out 1 reflections with FC=0 and correcting R-factor to 0.173542663 from 0.173506916 as only 99.9919968% of the reflections are ok Writing overall R-factor 0.173542663 to "resolve.rfactor" Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.89 0.90 11352. 0.66 0.70 1138. 0.87 0.88 12490. 6.0 0.92 0.92 431. 0.72 0.73 130. 0.87 0.88 561. 3.8 0.84 0.84 1473. 0.66 0.68 222. 0.82 0.82 1695. 3.0 0.87 0.88 1892. 0.63 0.67 197. 0.85 0.86 2089. 2.6 0.90 0.91 1932. 0.64 0.67 179. 0.88 0.89 2111. 2.3 0.90 0.92 3459. 0.65 0.74 262. 0.88 0.91 3721. 2.1 0.88 0.91 2165. 0.65 0.72 148. 0.87 0.90 2313. *** Ending these minor cycles as nothing much is happening *** Mask cycle 34 Weighting this cycle: 1. Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.48 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is biased (previous density modification) Minor cycle 1 of 10 Resolution = 2.10 Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.61 and 0.08 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 = 1.26, offset is -0.20 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.00 0.00 0.00 11352 1138 12490 Writing overall R-factor 0.173905611 to "resolve.rfactor" Minor cycle 2 of 10 Resolution = 2.10 ____________________________________________________________ Final cycle Plot 24 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.................................................. . . . . . . . xxxxxoooooo . . xxo oooxxx .o . . xoooooo xx. o . . ooxx x o . p(rho) . o x .xxoo . . oxx . x o . . oox . xxx . . ox . xxxx . .oox . oooxxxxxxxx o oxx . oooooo xxxxxx . x . ooooooooxxxxx x . o ooo 0.0 x................................................x -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Plot 25 Plot of Observed (o) and model (x) electron density distributions for solvent region 0.15.................................................. . . . . . . . oo . . . . . o.o . . . . p(rho) . o. o . . . . . o . o . . xxxxx . . xx . x . . xo . oxx . . xx o . o xx . . xxxx o . oo xxx . 0.0 xxxxxxxxxxxooooo.........ooooxxxxxxxxxxxxxxxxxxxxx -2 -1 0 1 2 3 normalized rho (0 = mean of solvent region) ------------------------------------------------------------------------------- Error estimate for map on this cycle The estimated error in this map is 0.14 based on an analysis of the electron density distributions in the protein and solvent regions with rms values of 0.61 and 0.08 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 = 1.26, offset is -0.20 and sigma is a random variable with rms value of 0.14 Mean starting figure of merit this cycle Overall Centric Acentric 0.88 0.83 0.88 12490 1138 11352 Mean normalized structure factor changes this cycle Acentric Centric All 0.01 0.00 0.01 11352 1138 12490 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: 0.75 0.66 0.88 0.70 0.60 0.88 11352 6.0 0.87 0.86 0.97 0.83 0.51 0.97 431 3.8 0.78 0.89 0.97 0.78 0.32 0.97 1473 3.0 0.78 0.83 0.94 0.77 0.42 0.94 1892 2.6 0.79 0.69 0.91 0.75 0.61 0.91 1932 2.3 0.75 0.55 0.85 0.67 0.67 0.85 3459 2.1 0.68 0.44 0.78 0.57 0.68 0.78 2165 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: 0.56 0.68 0.83 0.49 0.43 0.83 1138 6.0 0.71 0.77 0.96 0.56 0.47 0.96 130 3.8 0.62 0.79 0.90 0.49 0.40 0.90 222 3.0 0.56 0.77 0.89 0.48 0.38 0.89 197 2.6 0.55 0.68 0.84 0.45 0.43 0.84 179 2.3 0.53 0.59 0.76 0.52 0.46 0.76 262 2.1 0.42 0.51 0.66 0.41 0.45 0.66 148 WGT: 1.00 1.00 All reflections: --Figure of merit-- CC Fraction Total DMIN Prior Map Total Prior-Map from Prior (corrected) N ALL: 0.74 0.66 0.88 0.68 0.58 0.88 12490 6.0 0.83 0.84 0.97 0.77 0.50 0.97 561 3.8 0.76 0.87 0.96 0.74 0.34 0.96 1695 3.0 0.76 0.83 0.94 0.74 0.42 0.94 2089 2.6 0.77 0.69 0.90 0.72 0.59 0.90 2111 2.3 0.73 0.55 0.85 0.66 0.66 0.85 3721 2.1 0.66 0.44 0.77 0.56 0.66 0.77 2313 WGT: 1.00 1.00 ********************************************************************** * * * CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.88 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM PRIOR: 0.58 * * ESTIMATED FRACTION OF PHASE INFORMATION FROM MAP: 0.42 * * NOTE: The fraction from prior will be roughly proportional to * * prior_weight (current value = 1.00) * * * * BIAS RATIO: 1.41 * * * * 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 20 0.63 0.97 13 0.35 0.97 14.00 53 0.94 0.96 23 0.91 0.97 10.11 111 0.94 0.96 37 0.97 0.96 7.78 196 0.95 0.96 44 0.95 0.96 6.22 211 0.96 0.95 41 0.97 0.95 5.44 365 0.98 0.95 67 0.97 0.95 4.67 457 0.97 0.94 63 0.98 0.94 4.12 511 0.95 0.93 66 0.97 0.93 3.73 606 0.94 0.93 71 0.92 0.93 3.42 621 0.94 0.92 64 0.95 0.92 3.19 817 0.93 0.91 82 0.95 0.91 2.96 738 0.92 0.91 64 0.95 0.91 2.80 893 0.91 0.90 83 0.89 0.90 2.64 1123 0.89 0.89 92 0.90 0.89 2.49 1484 0.90 0.88 114 0.95 0.88 2.33 1395 0.89 0.87 99 0.90 0.87 2.22 1751 0.80 0.86 115 0.83 0.86 2.10 Overall average CC: 0.901695013 Results of wilson scaling of model Fc to Fo : Scale on I to apply to Fc = 1.360 B-value to apply to Fc= 2.567 Overall R-factor for FC vs FP: 0.173 for 12490 reflections Leaving out 1 reflections with FC=0 and correcting R-factor to 0.172853097 from 0.172817305 as only 99.9919968% of the reflections are ok Writing overall R-factor 0.172853097 to "resolve.rfactor" Cumulative phase change from start to end of this cycle [] DMIN -----acentric-------- --------centric------- ---------all--------- N N N 0.0 0.89 0.90 11352. 0.65 0.70 1138. 0.86 0.88 12490. 6.0 0.92 0.92 431. 0.72 0.73 130. 0.87 0.88 561. 3.8 0.84 0.84 1473. 0.64 0.68 222. 0.82 0.82 1695. 3.0 0.87 0.88 1892. 0.63 0.67 197. 0.85 0.86 2089. 2.6 0.90 0.91 1932. 0.64 0.67 179. 0.88 0.89 2111. 2.3 0.90 0.92 3459. 0.65 0.74 262. 0.88 0.91 3721. 2.1 0.88 0.91 2165. 0.65 0.72 148. 0.87 0.90 2313. *** Ending these minor cycles as nothing much is happening *** *** Skipping to end as nothing much happened this mask cycle *** Skipping Mask cycle 35 Writing out 12 columns of data Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /usr/local/lib/solve/syminfo.lib WRITTEN OUTPUT MTZ FILE Logical Name: resolve.mtz Filename: resolve.mtz * Title: Resolve mtz file * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 Solve_mtz Solve_mtz Solve_mtz 113.9490 113.9490 32.4740 90.0000 90.0000 90.0000 0.97880 * Number of Columns = 12 * Number of Reflections = 12490 * Missing value set to NaN in input mtz file * Column Labels : H K L FP SIGFP PHIM FOMM HLAM HLBM HLCM HLDM FreeR_flag * Column Types : H H H F Q P W A A A A I * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - use crystal cells) 113.9490 113.9490 32.4740 90.0000 90.0000 90.0000 * Resolution Range : 0.00262 0.22672 ( 19.542 - 2.100 A ) * Sort Order : 0 0 0 0 0 * Space group = 'I 4' (number 79) CC of prob map with current map: 0.797935784 Mask cycle 36 Weighting this cycle: 1. Histogram DB entry # 5 (" 3 A dehalogenase model ") Solvent content: 0.48 Smoothing radius: 4.00 Using histogram-based mask Assuming this cycle is biased (previous density modification) Plot 26 ------------------------------------------------------------------------------- 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 . . + x . . + xx . . + x . . + x . . +x . p(protein) . + . 0.5 . x . . + . . xx+ . . x + . . + . . + . .xxxxxxxxxxxxxxxxxxxx + . 0.0 ........................+......................... 0 20 40 60 80 100 Percentile of grid points ------------------------------------------------------------------------------- Reading template side chain maps from: /usr/local/lib/solve/segments/ Reading template segment files from: /usr/local/lib/solve/segments/ Total number of segments read for class 1 is 52 Total number of segments read for class 2 is 31 TEMPLATE 1 TEMPLATE FILE: /usr/local/lib/solve/segments/template_30_mean_1.ezd ! MEAN RHO FOR TEMPLATE TYPE 1 (HELIX ) ; DMIN= 3.02 TEMPLATE 1 CC FILE: /usr/local/lib/solve/segments/template_30_corr_1.ezd ! CC OF RHO FOR TEMPLATE TYPE 1 (HELIX ) ; DMIN= 3.02 TEMPLATE 1 MASK FILE: /usr/local/lib/solve/segments/template_30_mask_1.ezd ! TEMPLATE MASK FOR TEMPLATE TYPE 1 (HELIX ) ; DMIN= 3.02 Rmax in template = 11.0554161 |xyz| in template = 10. 7.5 6.66666698 Setting template values to 0 outside mask: mean, rms of template_sd inside mask: 0.63716048 0.645369053 Setting average template values to 0 CUTOFF for nrefl = 12491 p_cut= 0.100000001 = 4.4000001 End of rotation about X = 100. TEMPLATE 2 TEMPLATE FILE: /usr/local/lib/solve/segments/template_30_mean_2.ezd ! MEAN RHO FOR TEMPLATE TYPE 2 (STRAND ) ; DMIN= 3.02 TEMPLATE 2 CC FILE: /usr/local/lib/solve/segments/template_30_corr_2.ezd ! CC OF RHO FOR TEMPLATE TYPE 2 (STRAND ) ; DMIN= 3.02 TEMPLATE 2 MASK FILE: /usr/local/lib/solve/segments/template_30_mask_2.ezd ! TEMPLATE MASK FOR TEMPLATE TYPE 2 (STRAND ) ; DMIN= 3.02 Rmax in template = 11.0554161 |xyz| in template = 10. 5.83333302 5. Setting template values to 0 outside mask: mean, rms of template_sd inside mask: 0.294409126 0.328243643 Setting average template values to 0 CUTOFF for nrefl = 12491 p_cut= 0.100000001 = 4.4000001 End of rotation about X = 360. Reading template fragment files from: /usr/local/lib/solve/segments/fragment_1_0.pdb /usr/local/lib/solve/segments/fragment_2_0.pdb Total number of template classes read: 2 Number of points in AU on special positions: 90 of 211740 Total of 90 points in AU removed from model-building CLASS: 1 Searching for class 1 segments... Template search: rotation about X is from 0.00 to 399.00 with increment of 60.00 RMSD min= 4.29 RANGE: 10.00 7.50 6.67 MEAN, SD of D for rotations 6.22293854 1.41494846 4.30003405 17. Number of templates needed to have 4-fold redundancy with fraction of this class of 0.50 and total atoms in the a.u. of about 1216 is 304 MAX of 304 peaks to be kept in template search MAX of 304 peaks to be kept after refinement Total of 18 rotations considered Number of peaks in final unrefined list = 304 Ending search for peaks as we have reached 2/3 the target of 304 and the template CC has fallen below 0.439204574 CLASS: 2 Searching for class 2 fragments... Template search: rotation about X is from 0.00 to 399.00 with increment of 80.00 RMSD min= 3.21 RANGE: 10.00 5.83 5.00 MEAN, SD of D for rotations 5.27626705 1.64421928 3.24849629 109. Number of templates needed to have 4-fold redundancy with fraction of this class of 0.50 and total atoms in the a.u. of about 1216 is 304 MAX of 304 peaks to be kept in template search MAX of 304 peaks to be kept after refinement Total of 110 rotations considered Number of peaks in final unrefined list = 304 Ending search for peaks as we have reached 2/3 the target of 304 and the template CC has fallen below 0.439204574 Writing peaks to: resolve_peaks.dat Total number of peaks in template searches: 304 ------- BUILD CYCLE 0 -------- Opening coords.pdb and reading coordinates Center of molecule read in with 1062 atoms is 112.535095 27.6357536 23.5110168 Read 1062 atoms from PDB comparison file: coords.pdb Read 1 chains from file seq.dat CHAIN 1 with 139 residues: WWWKWVMSTKYVEAGELKEGSYVVIDGEPCRVVEIEKSKTGKHGSAKARIVAVGVFDGGKRTLSLPVDAQVEVPIIEK FTAQILSVSGDVIQLMDMRDYKTIEVPMKYVEEEAKGRLAPGAEVEVWQILDRYKIIRVKG Done with segment placement Total helix/strand locations included: 402 Single model to be created Model assembly cycle 1 Using all fragments this model assembly cycle Guess of number of copies of sequence in au: 1 Expected amino acid composition of au: with 139 aa total: GLY : 12 ALA : 9 SER : 7 VAL : 19 ILE : 11 LEU : 7 MET : 4 CYS : 1 PHE : 2 TYR : 5 LYS : 14 ARG : 7 TRP : 5 HIS : 1 GLU : 14 ASP : 7 GLN : 4 ASN : 0 PRO : 5 THR : 5 Residues built and assigned to sequence with confidence > 95%: 88 Number of copies of molecule required: 1 Number of NCS copies expected: 1 Total number of chains used: 5 Mean gap length: 11 Defining 1 molecular center based on common center Summary of molecular assembly results: NCS copies: 1 Molecule: 1 Chain: 1 Link Mol Frag Start End N Overlap Length Radius Score 1 11 29 19 0 7.3 20.4 12.9 2 31 39 9 0 35.0 20.9 3.3 3 58 84 27 0 15.1 19.0 17.3 4 97 120 24 0 24.3 3.1 19.0 5 130 138 9 0 6.7 7.3 Total residues placed: 88 of 139 or 63% Residues built without side chains: 8 Total residues built: 96 or 69% Total score for this arrangement: 60.6 Build score = residues built + placed - 2* # of chains not assigned to sequence = 180. Residues built: 96 Residues placed (fitted side chains): 88 Match of sequence to side-chain density: --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 11 TYR 0.75 3.45 1.61 0.55 2.36 12 VAL 0.73 1.33 1.72 0.98 2.26 13 GLU 0.70 1.81 1.96 0.68 3.20 14 ALA 0.67 1.21 1.93 1.93 1.93 15 GLY 0.34 1.09 16 GLU 0.50 0.51 1.03 -0.07 2.01 17 LEU 0.84 2.20 2.17 1.71 2.65 18 LYS 0.31 -0.86 0.27 -0.11 1.10 19 GLU 0.65 1.49 1.06 0.16 2.01 20 GLY 0.78 3.58 21 SER 0.63 0.51 2.35 1.67 3.03 22 TYR 0.58 2.11 2.08 1.29 2.61 23 VAL 0.58 0.64 0.99 -0.09 2.51 24 VAL 0.56 0.53 1.40 -0.01 2.47 25 ILE 0.72 1.41 2.32 0.47 3.12 26 ASP 0.58 0.68 3.07 1.88 4.51 27 GLY 0.50 2.00 28 GLU 0.32 -0.68 0.72 -0.50 1.48 29 PRO 0.71 2.63 2.16 1.41 2.62 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 31 ARG 0.45 0.49 1.07 0.16 1.93 32 VAL 0.50 0.22 1.47 0.99 1.97 33 VAL 0.82 1.80 2.02 1.57 2.31 34 GLU 0.51 0.54 1.04 0.04 2.04 35 ILE 0.67 1.15 1.00 0.13 2.20 36 GLU 0.47 0.30 0.80 0.09 1.94 37 LYS 0.58 1.05 1.26 0.13 1.90 38 SER 0.63 0.53 2.81 2.14 3.48 39 LYS 0.52 0.61 1.80 1.59 2.10 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 58 GLY 0.75 3.40 59 GLY 0.19 0.21 60 LYS 0.66 1.58 1.17 0.40 2.05 61 ARG 0.61 1.88 1.59 -0.08 2.96 62 THR 0.76 1.48 2.20 1.09 3.09 63 LEU 0.63 1.03 1.12 -0.82 3.27 64 SER 0.69 0.86 1.61 0.74 2.48 65 LEU 0.64 1.07 1.82 0.50 2.78 66 PRO 0.83 3.40 2.85 2.26 3.25 67 VAL 0.57 0.57 1.60 0.36 3.04 68 ASP 0.73 1.55 2.49 1.85 3.93 69 ALA 0.57 0.63 1.75 1.75 1.75 70 GLN 0.62 1.28 1.38 0.81 2.53 71 VAL 0.68 1.09 1.31 0.00 2.56 72 GLU 0.56 0.88 1.22 0.14 2.11 73 VAL 0.61 0.75 1.08 0.46 1.87 74 PRO 0.41 0.85 1.36 0.10 2.13 75 ILE 0.69 1.25 0.82 -0.36 1.92 76 ILE 0.83 1.98 1.79 0.59 2.94 77 GLU 0.51 0.57 0.69 0.06 2.31 78 LYS 0.65 1.54 1.30 0.40 1.96 79 PHE 0.65 2.35 0.96 -0.16 1.85 80 THR 0.71 1.24 1.79 1.29 2.61 81 ALA 0.67 1.25 1.68 1.68 1.68 82 GLN 0.50 0.56 1.52 0.60 2.21 83 ILE 0.57 0.64 1.83 0.42 3.14 84 LEU 0.76 1.75 2.25 1.56 2.84 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 97 ARG 0.68 2.45 1.86 0.36 2.85 98 ASP 0.70 1.38 2.08 1.27 3.07 99 TYR 0.63 2.56 1.32 -0.45 2.53 100 LYS 0.43 0.00 0.66 -0.22 1.76 101 THR 0.57 0.53 1.83 1.57 2.00 102 ILE 0.77 1.66 1.26 0.22 2.11 103 GLU 0.66 1.52 1.47 -0.01 2.24 104 VAL 0.73 1.37 1.92 1.51 2.64 105 PRO 0.79 3.15 2.48 1.55 3.09 106 MET 0.72 1.71 3.66 0.71 9.81 107 LYS 0.49 0.40 1.09 -0.18 2.23 108 TYR 0.31 0.09 0.96 -1.29 2.87 109 VAL 0.85 1.96 2.40 2.01 3.08 110 GLU 0.58 1.04 1.16 0.22 2.58 111 GLU 0.48 0.38 0.75 0.18 1.60 112 GLU 0.33 -0.62 0.46 0.16 0.89 113 ALA 0.65 1.14 2.05 2.05 2.05 114 LYS 0.42 -0.09 0.95 0.45 1.77 115 GLY 0.45 1.73 116 ARG 0.46 0.58 0.73 -0.14 1.57 117 LEU 0.71 1.49 1.71 1.02 2.30 118 ALA 0.58 0.73 1.65 1.65 1.65 119 PRO 0.77 3.04 1.94 0.92 2.71 120 GLY 0.47 1.82 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 130 ASP 0.65 1.09 1.17 0.32 1.58 131 ARG 0.46 0.54 1.15 -1.10 2.38 132 TYR 0.79 3.75 2.19 1.70 2.94 133 LYS 0.51 0.58 1.24 0.20 1.95 134 ILE 0.79 1.75 1.09 -0.18 1.69 135 ILE 0.71 1.34 1.80 0.84 2.85 136 ARG 0.50 0.85 0.67 -0.46 1.52 137 VAL 0.78 1.62 1.54 0.65 2.42 138 LYS 0.63 1.36 1.25 0.05 2.08 CC Z-SCORE RHO-AVG N MEAN: 0.61 1.26 1.55 88 Comparison of resolve model and input model: ----RESOLVE model----- -----Input model---- DIST (A) 1 N TYR 11 N TYR 11 0.4 2 CA TYR 11 CA TYR 11 0.6 3 C TYR 11 C TYR 11 0.6 4 O TYR 11 O TYR 11 0.6 5 CB TYR 11 CB TYR 11 0.7 6 CG TYR 11 CG TYR 11 0.6 7 CD1 TYR 11 CD2 TYR 11 0.6 8 CD2 TYR 11 CD1 TYR 11 0.7 9 CE1 TYR 11 CE2 TYR 11 0.6 10 CE2 TYR 11 CE1 TYR 11 0.7 11 CZ TYR 11 CZ TYR 11 0.6 12 OH TYR 11 OH TYR 11 0.7 13 N VAL 12 N VAL 12 0.7 14 CA VAL 12 CA VAL 12 0.7 15 C VAL 12 C VAL 12 0.7 16 O VAL 12 O VAL 12 0.9 17 CB VAL 12 CB VAL 12 0.7 18 CG1 VAL 12 CG1 VAL 12 2.6 19 CG2 VAL 12 CG2 VAL 12 2.6 20 N GLU 13 N GLU 13 0.4 21 CA GLU 13 CA GLU 13 0.4 22 C GLU 13 C GLU 13 0.3 23 O GLU 13 O GLU 13 0.3 24 CB GLU 13 CB GLU 13 0.5 25 CG GLU 13 CG GLU 13 0.6 26 CD GLU 13 CD GLU 13 0.8 27 OE1 GLU 13 OE1 GLU 13 1.1 28 OE2 GLU 13 OE2 GLU 13 1.5 29 N ALA 14 N ALA 14 0.2 30 CA ALA 14 CA ALA 14 0.4 31 C ALA 14 C ALA 14 0.4 32 O ALA 14 O ALA 14 0.5 33 CB ALA 14 CB ALA 14 0.6 34 N GLY 15 N GLY 15 0.2 35 CA GLY 15 CA GLY 15 0.4 36 C GLY 15 C GLY 15 0.4 37 O GLY 15 O GLY 15 0.8 38 N GLU 16 N GLU 16 0.2 39 CA GLU 16 CA GLU 16 0.3 40 C GLU 16 C GLU 16 0.4 41 O GLU 16 O GLU 16 0.6 42 CB GLU 16 CB GLU 16 0.5 43 CG GLU 16 CG GLU 16 0.2 44 CD GLU 16 CD GLU 16 0.3 45 OE1 GLU 16 OE2 GLU 16 0.9 46 OE2 GLU 16 OE1 GLU 16 0.7 47 N LEU 17 N LEU 17 0.3 48 CA LEU 17 CA LEU 17 0.4 49 C LEU 17 C LEU 17 0.5 50 O LEU 17 O LEU 17 0.5 51 CB LEU 17 CB LEU 17 0.3 52 CG LEU 17 CG LEU 17 0.4 53 CD1 LEU 17 CD1 LEU 17 0.5 54 CD2 LEU 17 CD2 LEU 17 0.4 55 N LYS 18 N LYS 18 0.6 56 CA LYS 18 CA LYS 18 0.5 57 C LYS 18 C LYS 18 0.3 58 O LYS 18 O LYS 18 0.6 59 CB LYS 18 CB LYS 18 0.9 60 CG LYS 18 CG LYS 18 1.1 61 CD LYS 18 CD LYS 18 0.9 62 CE LYS 18 CE LYS 18 0.4 63 NZ LYS 18 NZ LYS 18 0.7 64 N GLU 19 N GLU 19 0.3 65 CA GLU 19 CA GLU 19 0.2 66 C GLU 19 C GLU 19 0.3 67 O GLU 19 O GLU 19 0.3 68 CB GLU 19 CB GLU 19 0.4 69 CG GLU 19 CG GLU 19 0.3 70 CD GLU 19 CD GLU 19 0.6 71 OE1 GLU 19 OE1 GLU 19 1.0 72 OE2 GLU 19 OE2 GLU 19 0.5 73 N GLY 20 N GLY 20 0.2 74 CA GLY 20 CA GLY 20 0.2 75 C GLY 20 C GLY 20 0.2 76 O GLY 20 O GLY 20 0.2 77 N SER 21 N SER 21 0.3 78 CA SER 21 CA SER 21 0.3 79 C SER 21 C SER 21 0.3 80 O SER 21 O SER 21 0.3 81 CB SER 21 CB SER 21 0.6 82 OG SER 21 OG SER 21 0.5 83 N TYR 22 N TYR 22 1.2 84 CA TYR 22 CA TYR 22 0.5 85 C TYR 22 C TYR 22 0.4 86 O TYR 22 O TYR 22 0.6 87 CB TYR 22 CB TYR 22 0.8 88 CG TYR 22 CG TYR 22 0.7 89 CD1 TYR 22 CD1 TYR 22 0.9 90 CD2 TYR 22 CD2 TYR 22 0.6 91 CE1 TYR 22 CE1 TYR 22 1.0 92 CE2 TYR 22 CE2 TYR 22 0.6 93 CZ TYR 22 CZ TYR 22 0.7 94 OH TYR 22 OH TYR 22 0.7 95 N VAL 23 N VAL 23 0.5 96 CA VAL 23 CA VAL 23 0.9 97 C VAL 23 C VAL 23 0.8 98 O VAL 23 O VAL 23 0.8 99 CB VAL 23 CB VAL 23 1.2 100 CG1 VAL 23 CG1 VAL 23 3.3 101 CG2 VAL 23 CG2 VAL 23 2.4 102 N VAL 24 N VAL 24 0.6 103 CA VAL 24 CA VAL 24 0.4 104 C VAL 24 C VAL 24 0.3 105 O VAL 24 O VAL 24 0.4 106 CB VAL 24 CB VAL 24 0.6 107 CG1 VAL 24 CG1 VAL 24 0.6 108 CG2 VAL 24 CG2 VAL 24 1.0 109 N ILE 25 N ILE 25 0.5 110 CA ILE 25 CA ILE 25 0.6 111 C ILE 25 C ILE 25 0.5 112 O ILE 25 O ILE 25 0.5 113 CB ILE 25 CB ILE 25 0.7 114 CG1 ILE 25 CG1 ILE 25 0.5 115 CG2 ILE 25 CG2 ILE 25 0.9 116 CD1 ILE 25 CD1 ILE 25 0.4 117 N ASP 26 N ASP 26 0.6 118 CA ASP 26 CA ASP 26 0.7 119 C ASP 26 C ASP 26 0.8 120 O ASP 26 O ASP 26 0.8 121 CB ASP 26 CB ASP 26 0.5 122 CG ASP 26 CG ASP 26 0.7 123 OD1 ASP 26 OD1 ASP 26 1.0 124 OD2 ASP 26 OD2 ASP 26 0.8 125 N GLY 27 N GLY 27 0.8 126 CA GLY 27 CA GLY 27 1.0 127 C GLY 27 C GLY 27 1.0 128 O GLY 27 O GLY 27 1.1 129 N GLU 28 N GLU 28 0.8 130 CA GLU 28 CA GLU 28 0.9 131 C GLU 28 C GLU 28 0.7 132 O GLU 28 O GLU 28 0.6 133 CB GLU 28 CB GLU 28 1.1 134 CG GLU 28 CG GLU 28 2.6 135 CD GLU 28 CD GLU 28 1.1 136 OE1 GLU 28 OE1 GLU 28 1.8 137 OE2 GLU 28 OE1 GLU 28 1.2 138 N PRO 29 N PRO 29 0.7 139 CA PRO 29 CA PRO 29 0.5 140 C PRO 29 C PRO 29 0.6 141 O PRO 29 O PRO 29 0.8 142 CB PRO 29 CB PRO 29 0.6 143 CG PRO 29 CG PRO 29 0.9 144 CD PRO 29 CD PRO 29 0.8 145 N ARG 31 N ARG 31 0.5 146 CA ARG 31 CA ARG 31 0.6 147 C ARG 31 C ARG 31 0.3 148 O ARG 31 O ARG 31 0.5 149 CB ARG 31 CB ARG 31 0.8 150 CG ARG 31 CG ARG 31 0.9 151 CD ARG 31 CD ARG 31 1.2 152 NE ARG 31 NE ARG 31 1.3 153 CZ ARG 31 CZ ARG 31 1.5 154 NH1 ARG 31 NH1 ARG 31 3.7 155 NH2 ARG 31 NH2 ARG 31 1.4 156 N VAL 32 N VAL 32 0.8 157 CA VAL 32 CA VAL 32 0.7 158 C VAL 32 C VAL 32 0.6 159 O VAL 32 O VAL 32 0.9 160 CB VAL 32 CB VAL 32 1.0 161 CG1 VAL 32 CG1 VAL 32 1.8 162 CG2 VAL 32 CG2 VAL 32 2.8 163 N VAL 33 N VAL 33 0.4 164 CA VAL 33 CA VAL 33 0.2 165 C VAL 33 C VAL 33 0.4 166 O VAL 33 O VAL 33 0.7 167 CB VAL 33 CB VAL 33 0.1 168 CG1 VAL 33 CG1 VAL 33 0.2 169 CG2 VAL 33 CG2 VAL 33 0.4 170 N GLU 34 N GLU 34 0.6 171 CA GLU 34 CA GLU 34 0.3 172 C GLU 34 C GLU 34 0.4 173 O GLU 34 O GLU 34 0.9 174 CB GLU 34 CB GLU 34 0.5 175 CG GLU 34 CG GLU 34 1.9 176 CD GLU 34 CD GLU 34 1.5 177 OE1 GLU 34 OE1 GLU 34 0.8 178 OE2 GLU 34 OE1 GLU 34 1.4 179 N ILE 35 N ILE 35 0.2 180 CA ILE 35 CA ILE 35 0.3 181 C ILE 35 C ILE 35 0.4 182 O ILE 35 O ILE 35 0.5 183 CB ILE 35 CB ILE 35 0.5 184 CG1 ILE 35 CG1 ILE 35 0.6 185 CG2 ILE 35 CG2 ILE 35 1.0 186 CD1 ILE 35 CD1 ILE 35 2.0 187 N GLU 36 N GLU 36 0.6 188 CA GLU 36 CA GLU 36 0.7 189 C GLU 36 O GLU 36 0.6 190 O GLU 36 O GLU 36 0.7 191 CB GLU 36 CB GLU 36 0.6 192 CG GLU 36 CG GLU 36 1.6 193 CD GLU 36 CD GLU 36 1.5 194 OE1 GLU 36 OE1 GLU 36 1.1 195 OE2 GLU 36 OE1 GLU 36 1.5 196 N LYS 37 N LYS 37 0.7 197 CA LYS 37 CA LYS 37 0.7 198 C LYS 37 C LYS 37 0.5 199 O LYS 37 O LYS 37 0.5 200 CB LYS 37 CB LYS 37 1.1 201 CG LYS 37 CG LYS 37 1.5 202 CD LYS 37 CD LYS 37 1.4 203 CE LYS 37 CE LYS 37 1.3 204 NZ LYS 37 NZ LYS 37 1.4 205 N SER 38 N SER 38 0.6 206 CA SER 38 CA SER 38 0.6 207 C SER 38 C SER 38 0.5 208 O SER 38 O SER 38 1.1 209 CB SER 38 CB SER 38 0.7 210 OG SER 38 OG SER 38 0.7 211 N LYS 39 N LYS 39 1.0 212 CA LYS 39 CA LYS 39 0.7 213 C LYS 39 C LYS 39 0.5 214 O LYS 39 O LYS 39 0.5 215 CB LYS 39 CB LYS 39 0.9 216 CG LYS 39 CG LYS 39 0.8 217 CD LYS 39 CD LYS 39 1.3 218 CE LYS 39 CE LYS 39 1.0 219 NZ LYS 39 NZ LYS 39 0.5 220 N GLY 58 N GLY 58 0.5 221 CA GLY 58 CA GLY 58 0.7 222 C GLY 58 C GLY 58 0.5 223 O GLY 58 O GLY 58 0.3 224 N GLY 59 N GLY 59 0.6 225 CA GLY 59 CA GLY 59 0.4 226 C GLY 59 C GLY 59 0.3 227 O GLY 59 O GLY 59 0.6 228 N LYS 60 N LYS 60 0.5 229 CA LYS 60 CA LYS 60 0.3 230 C LYS 60 C LYS 60 0.2 231 O LYS 60 O LYS 60 0.4 232 CB LYS 60 CB LYS 60 0.4 233 CG LYS 60 CG LYS 60 0.3 234 CD LYS 60 CD LYS 60 0.6 235 CE LYS 60 CE LYS 60 0.7 236 NZ LYS 60 NZ LYS 60 0.8 237 N ARG 61 N ARG 61 0.4 238 CA ARG 61 CA ARG 61 0.4 239 C ARG 61 C ARG 61 0.4 240 O ARG 61 O ARG 61 0.8 241 CB ARG 61 CB ARG 61 0.5 242 CG ARG 61 CG ARG 61 0.5 243 CD ARG 61 CD ARG 61 0.6 244 NE ARG 61 NE ARG 61 0.9 245 CZ ARG 61 CZ ARG 61 1.2 246 NH1 ARG 61 NH1 ARG 61 2.2 247 NH2 ARG 61 NH2 ARG 61 1.4 248 N THR 62 N THR 62 0.5 249 CA THR 62 CA THR 62 0.3 250 C THR 62 C THR 62 0.3 251 O THR 62 O THR 62 0.3 252 CB THR 62 CB THR 62 0.3 253 OG1 THR 62 OG1 THR 62 0.5 254 CG2 THR 62 CG2 THR 62 0.8 255 N LEU 63 N LEU 63 0.2 256 CA LEU 63 CA LEU 63 0.5 257 C LEU 63 C LEU 63 0.6 258 O LEU 63 O LEU 63 0.9 259 CB LEU 63 CB LEU 63 0.7 260 CG LEU 63 CG LEU 63 1.0 261 CD1 LEU 63 CD1 LEU 63 1.1 262 CD2 LEU 63 CD2 LEU 63 1.9 263 N SER 64 N SER 64 0.3 264 CA SER 64 CA SER 64 0.4 265 C SER 64 C SER 64 0.2 266 O SER 64 O SER 64 0.2 267 CB SER 64 CB SER 64 0.4 268 OG SER 64 OG SER 64 1.6 269 N LEU 65 N LEU 65 0.5 270 CA LEU 65 CA LEU 65 0.3 271 C LEU 65 C LEU 65 0.3 272 O LEU 65 O LEU 65 0.4 273 CB LEU 65 CB LEU 65 0.9 274 CG LEU 65 CG LEU 65 1.0 275 CD1 LEU 65 CD1 LEU 65 2.6 276 CD2 LEU 65 CD2 LEU 65 2.3 277 N PRO 66 N PRO 66 0.1 278 CA PRO 66 CA PRO 66 0.2 279 C PRO 66 C PRO 66 0.1 280 O PRO 66 O PRO 66 0.1 281 CB PRO 66 CB PRO 66 0.4 282 CG PRO 66 CG PRO 66 0.4 283 CD PRO 66 CD PRO 66 0.1 284 N VAL 67 N VAL 67 0.6 285 CA VAL 67 CA VAL 67 0.6 286 C VAL 67 C VAL 67 0.5 287 O VAL 67 O VAL 67 0.6 288 CB VAL 67 CB VAL 67 0.7 289 CG1 VAL 67 CG1 VAL 67 2.0 290 CG2 VAL 67 CG2 VAL 67 3.1 291 N ASP 68 N ASP 68 0.2 292 CA ASP 68 CA ASP 68 0.3 293 C ASP 68 C ASP 68 0.3 294 O ASP 68 O ASP 68 0.4 295 CB ASP 68 CB ASP 68 0.5 296 CG ASP 68 CG ASP 68 0.6 297 OD1 ASP 68 OD1 ASP 68 0.5 298 OD2 ASP 68 OD2 ASP 68 1.1 299 N ALA 69 N ALA 69 0.3 300 CA ALA 69 CA ALA 69 0.4 301 C ALA 69 C ALA 69 0.3 302 O ALA 69 O ALA 69 0.7 303 CB ALA 69 CB ALA 69 0.6 304 N GLN 70 N GLN 70 0.4 305 CA GLN 70 CA GLN 70 0.3 306 C GLN 70 C GLN 70 0.3 307 O GLN 70 O GLN 70 0.9 308 CB GLN 70 CB GLN 70 0.8 309 CG GLN 70 CG GLN 70 1.4 310 CD GLN 70 CD GLN 70 0.6 311 OE1 GLN 70 OE1 GLN 70 0.6 312 NE2 GLN 70 NE2 GLN 70 0.2 313 N VAL 71 N VAL 71 0.5 314 CA VAL 71 CA VAL 71 0.7 315 C VAL 71 C VAL 71 0.7 316 O VAL 71 O VAL 71 1.0 317 CB VAL 71 CB VAL 71 1.0 318 CG1 VAL 71 CG1 VAL 71 2.3 319 CG2 VAL 71 CG2 VAL 71 2.2 320 N GLU 72 N GLU 72 0.6 321 CA GLU 72 CA GLU 72 0.7 322 C GLU 72 C GLU 72 0.5 323 O GLU 72 O GLU 72 0.5 324 CB GLU 72 CB GLU 72 0.9 325 CG GLU 72 CG GLU 72 1.4 326 CD GLU 72 CD GLU 72 0.9 327 OE1 GLU 72 OE1 GLU 72 1.8 328 OE2 GLU 72 OE2 GLU 72 1.4 329 N VAL 73 N VAL 73 0.8 330 CA VAL 73 CA VAL 73 0.7 331 C VAL 73 C VAL 73 0.7 332 O VAL 73 O VAL 73 0.8 333 CB VAL 73 CB VAL 73 1.0 334 CG1 VAL 73 CG1 VAL 73 0.9 335 CG2 VAL 73 CG2 VAL 73 1.2 336 N PRO 74 N PRO 74 1.1 337 CA PRO 74 CA PRO 74 0.8 338 C PRO 74 C PRO 74 0.7 339 O PRO 74 O PRO 74 1.3 340 CB PRO 74 CB PRO 74 1.6 341 CG PRO 74 CG PRO 74 2.0 342 CD PRO 74 CD PRO 74 1.8 343 N ILE 75 N ILE 75 0.5 344 CA ILE 75 CA ILE 75 0.2 345 C ILE 75 C ILE 75 0.1 346 O ILE 75 O ILE 75 0.2 347 CB ILE 75 CB ILE 75 0.7 348 CG1 ILE 75 CG1 ILE 75 1.1 349 CG2 ILE 75 CG2 ILE 75 0.7 350 CD1 ILE 75 CD1 ILE 75 1.2 351 N ILE 76 N ILE 76 0.2 352 CA ILE 76 CA ILE 76 0.2 353 C ILE 76 C ILE 76 0.3 354 O ILE 76 O ILE 76 0.6 355 CB ILE 76 CB ILE 76 0.4 356 CG1 ILE 76 CG1 ILE 76 0.5 357 CG2 ILE 76 CG2 ILE 76 0.5 358 CD1 ILE 76 CD1 ILE 76 1.0 359 N GLU 77 N GLU 77 0.1 360 CA GLU 77 CA GLU 77 0.2 361 C GLU 77 C GLU 77 0.2 362 O GLU 77 O GLU 77 0.1 363 CB GLU 77 CB GLU 77 0.3 364 CG GLU 77 CG GLU 77 0.9 365 CD GLU 77 CD GLU 77 1.1 366 OE1 GLU 77 OE1 GLU 77 0.8 367 OE2 GLU 77 OE1 GLU 77 1.4 368 N LYS 78 N LYS 78 0.4 369 CA LYS 78 CA LYS 78 0.4 370 C LYS 78 C LYS 78 0.4 371 O LYS 78 O LYS 78 0.3 372 CB LYS 78 CB LYS 78 0.5 373 CG LYS 78 CG LYS 78 0.7 374 CD LYS 78 CD LYS 78 0.5 375 CE LYS 78 CE LYS 78 0.8 376 NZ LYS 78 NZ LYS 78 1.4 377 N PHE 79 N PHE 79 0.7 378 CA PHE 79 CA PHE 79 0.8 379 C PHE 79 C PHE 79 0.7 380 O PHE 79 O PHE 79 0.5 381 CB PHE 79 CB PHE 79 0.9 382 CG PHE 79 CG PHE 79 1.9 383 CD1 PHE 79 CD2 PHE 79 2.6 384 CD2 PHE 79 CD1 PHE 79 3.0 385 CE1 PHE 79 CE2 PHE 79 4.4 386 CE2 PHE 79 CE2 PHE 79 4.6 387 CZ PHE 79 CZ PHE 79 5.5 388 N THR 80 N THR 80 0.7 389 CA THR 80 CA THR 80 0.5 390 C THR 80 C THR 80 0.5 391 O THR 80 O THR 80 0.6 392 CB THR 80 CB THR 80 0.5 393 OG1 THR 80 OG1 THR 80 0.6 394 CG2 THR 80 CG2 THR 80 0.3 395 N ALA 81 N ALA 81 0.5 396 CA ALA 81 CA ALA 81 0.6 397 C ALA 81 C ALA 81 0.5 398 O ALA 81 O ALA 81 0.5 399 CB ALA 81 CB ALA 81 0.6 400 N GLN 82 N GLN 82 0.6 401 CA GLN 82 CA GLN 82 0.7 402 C GLN 82 C GLN 82 0.4 403 O GLN 82 O GLN 82 0.5 404 CB GLN 82 CB GLN 82 0.9 405 CG GLN 82 CG GLN 82 0.9 406 CD GLN 82 CD GLN 82 0.8 407 OE1 GLN 82 NE2 GLN 82 1.1 408 NE2 GLN 82 OE1 GLN 82 1.1 409 N ILE 83 N ILE 83 0.6 410 CA ILE 83 CA ILE 83 0.5 411 C ILE 83 C ILE 83 0.4 412 O ILE 83 O ILE 83 0.6 413 CB ILE 83 CB ILE 83 0.9 414 CG1 ILE 83 CG1 ILE 83 1.1 415 CG2 ILE 83 CG2 ILE 83 0.9 416 CD1 ILE 83 CD1 ILE 83 0.6 417 N LEU 84 N LEU 84 0.4 418 CA LEU 84 CA LEU 84 0.4 419 C LEU 84 C LEU 84 0.4 420 O LEU 84 O LEU 84 0.7 421 CB LEU 84 CB LEU 84 0.5 422 CG LEU 84 CG LEU 84 0.5 423 CD1 LEU 84 CD1 LEU 84 0.6 424 CD2 LEU 84 CD2 LEU 84 0.6 425 N ARG 97 N ARG 97 0.4 426 CA ARG 97 CA ARG 97 0.4 427 C ARG 97 C ARG 97 0.4 428 O ARG 97 O ARG 97 0.4 429 CB ARG 97 CB ARG 97 0.5 430 CG ARG 97 CG ARG 97 0.5 431 CD ARG 97 CD ARG 97 0.4 432 NE ARG 97 NE ARG 97 0.5 433 CZ ARG 97 CZ ARG 97 0.5 434 NH1 ARG 97 NH1 ARG 97 1.2 435 NH2 ARG 97 NH2 ARG 97 0.5 436 N ASP 98 N ASP 98 0.2 437 CA ASP 98 CA ASP 98 0.4 438 C ASP 98 C ASP 98 0.2 439 O ASP 98 O ASP 98 0.2 440 CB ASP 98 CB ASP 98 0.6 441 CG ASP 98 CG ASP 98 0.7 442 OD1 ASP 98 OD1 ASP 98 0.7 443 OD2 ASP 98 OD2 ASP 98 1.1 444 N TYR 99 N TYR 99 0.3 445 CA TYR 99 CA TYR 99 0.3 446 C TYR 99 C TYR 99 0.4 447 O TYR 99 O TYR 99 0.5 448 CB TYR 99 CB TYR 99 0.4 449 CG TYR 99 CG TYR 99 0.6 450 CD1 TYR 99 CD2 TYR 99 0.7 451 CD2 TYR 99 CD1 TYR 99 0.9 452 CE1 TYR 99 CE2 TYR 99 1.2 453 CE2 TYR 99 CE1 TYR 99 1.2 454 CZ TYR 99 CZ TYR 99 1.3 455 OH TYR 99 OH TYR 99 1.8 456 N LYS 100 N LYS 100 0.5 457 CA LYS 100 CA LYS 100 0.5 458 C LYS 100 C LYS 100 0.2 459 O LYS 100 O LYS 100 0.2 460 CB LYS 100 CB LYS 100 0.7 461 CG LYS 100 CG LYS 100 0.7 462 CD LYS 100 CD LYS 100 1.1 463 CE LYS 100 CE LYS 100 1.2 464 NZ LYS 100 NZ LYS 100 2.6 465 N THR 101 N THR 101 0.2 466 CA THR 101 CA THR 101 0.3 467 C THR 101 C THR 101 0.2 468 O THR 101 O THR 101 0.4 469 CB THR 101 CB THR 101 0.7 470 OG1 THR 101 OG1 THR 101 0.8 471 CG2 THR 101 CG2 THR 101 0.8 472 N ILE 102 N ILE 102 0.2 473 CA ILE 102 CA ILE 102 0.2 474 C ILE 102 C ILE 102 0.1 475 O ILE 102 O ILE 102 0.1 476 CB ILE 102 CB ILE 102 0.4 477 CG1 ILE 102 CG1 ILE 102 0.9 478 CG2 ILE 102 CG2 ILE 102 0.3 479 CD1 ILE 102 CD1 ILE 102 1.5 480 N GLU 103 N GLU 103 0.2 481 CA GLU 103 CA GLU 103 0.2 482 C GLU 103 C GLU 103 0.2 483 O GLU 103 O GLU 103 0.2 484 CB GLU 103 CB GLU 103 0.5 485 CG GLU 103 CG GLU 103 0.7 486 CD GLU 103 CD GLU 103 0.7 487 OE1 GLU 103 OE1 GLU 103 1.3 488 OE2 GLU 103 OE1 GLU 103 1.1 489 N VAL 104 N VAL 104 0.5 490 CA VAL 104 CA VAL 104 0.4 491 C VAL 104 C VAL 104 0.3 492 O VAL 104 O VAL 104 0.4 493 CB VAL 104 CB VAL 104 0.4 494 CG1 VAL 104 CG1 VAL 104 0.5 495 CG2 VAL 104 CG2 VAL 104 0.4 496 N PRO 105 N PRO 105 0.3 497 CA PRO 105 CA PRO 105 0.4 498 C PRO 105 C PRO 105 0.4 499 O PRO 105 O PRO 105 0.5 500 CB PRO 105 CB PRO 105 0.6 501 CG PRO 105 CG PRO 105 0.8 502 CD PRO 105 CD PRO 105 0.4 503 N MET 106 N MET 106 0.4 504 CA MET 106 CA MET 106 0.4 505 C MET 106 C MET 106 0.3 506 O MET 106 O MET 106 0.3 507 CB MET 106 CB MET 106 0.5 508 CG MET 106 CG MET 106 2.0 509 SD MET 106 SD MET 106 0.3 510 CE MET 106 CE MET 106 2.9 511 N LYS 107 N LYS 107 0.6 512 CA LYS 107 CA LYS 107 0.4 513 C LYS 107 C LYS 107 0.3 514 O LYS 107 O LYS 107 0.3 515 CB LYS 107 CB LYS 107 0.3 516 CG LYS 107 CG LYS 107 0.5 517 CD LYS 107 CD LYS 107 0.5 518 CE LYS 107 CE LYS 107 0.8 519 NZ LYS 107 NZ LYS 107 1.3 520 N TYR 108 N TYR 108 0.4 521 CA TYR 108 CA TYR 108 0.6 522 C TYR 108 C TYR 108 0.5 523 O TYR 108 O TYR 108 0.6 524 CB TYR 108 CB TYR 108 0.6 525 CG TYR 108 CG TYR 108 0.7 526 CD1 TYR 108 CD2 TYR 108 1.0 527 CD2 TYR 108 CD1 TYR 108 2.0 528 CE1 TYR 108 CE2 TYR 108 0.8 529 CE2 TYR 108 CE2 TYR 108 2.2 530 CZ TYR 108 CZ TYR 108 1.1 531 OH TYR 108 OH TYR 108 1.3 532 N VAL 109 N VAL 109 0.5 533 CA VAL 109 CA VAL 109 0.5 534 C VAL 109 C VAL 109 0.6 535 O VAL 109 O VAL 109 0.9 536 CB VAL 109 CB VAL 109 0.4 537 CG1 VAL 109 CG1 VAL 109 0.5 538 CG2 VAL 109 CG2 VAL 109 0.2 539 N GLU 110 N GLU 110 0.5 540 CA GLU 110 CA GLU 110 0.5 541 C GLU 110 C GLU 110 0.3 542 O GLU 110 O GLU 110 0.3 543 CB GLU 110 CB GLU 110 0.8 544 CG GLU 110 CG GLU 110 1.2 545 CD GLU 110 CD GLU 110 0.7 546 OE1 GLU 110 OE1 GLU 110 1.2 547 OE2 GLU 110 OE2 GLU 110 1.1 548 N GLU 111 N GLU 111 0.1 549 CA GLU 111 CA GLU 111 0.3 550 C GLU 111 C GLU 111 0.2 551 O GLU 111 O GLU 111 0.6 552 CB GLU 111 CB GLU 111 1.0 553 CG GLU 111 CG GLU 111 2.4 554 CD GLU 111 CD GLU 111 0.9 555 OE1 GLU 111 OE2 GLU 111 0.7 556 OE2 GLU 111 OE1 GLU 111 1.6 557 N GLU 112 N GLU 112 0.6 558 CA GLU 112 CA GLU 112 0.6 559 C GLU 112 C GLU 112 0.2 560 O GLU 112 O GLU 112 0.7 561 CB GLU 112 CB GLU 112 0.9 562 CG GLU 112 CG GLU 112 2.4 563 CD GLU 112 CD GLU 112 4.2 564 OE1 GLU 112 OE2 GLU 112 4.1 565 OE2 GLU 112 OE2 GLU 112 6.1 566 N ALA 113 N ALA 113 1.6 567 CA ALA 113 CA ALA 113 0.7 568 C ALA 113 C ALA 113 0.3 569 O ALA 113 O ALA 113 0.1 570 CB ALA 113 CB ALA 113 0.9 571 N LYS 114 N LYS 114 0.6 572 CA LYS 114 CA LYS 114 0.6 573 C LYS 114 C LYS 114 0.2 574 O LYS 114 O LYS 114 0.2 575 CB LYS 114 CB LYS 114 1.0 576 CG LYS 114 CG LYS 114 1.2 577 CD LYS 114 CD LYS 114 1.3 578 CE LYS 114 CE LYS 114 0.9 579 NZ LYS 114 NZ LYS 114 1.6 580 N GLY 115 N GLY 115 0.3 581 CA GLY 115 CA GLY 115 0.5 582 C GLY 115 C GLY 115 0.6 583 O GLY 115 O GLY 115 1.1 584 N ARG 116 N ARG 116 0.4 585 CA ARG 116 CA ARG 116 0.7 586 C ARG 116 C ARG 116 0.5 587 O ARG 116 O ARG 116 0.6 588 CB ARG 116 CB ARG 116 1.1 589 CG ARG 116 CG ARG 116 1.4 590 CD ARG 116 CD ARG 116 0.6 591 NE ARG 116 NE ARG 116 1.3 592 CZ ARG 116 CZ ARG 116 0.4 593 NH1 ARG 116 NH1 ARG 116 2.1 594 NH2 ARG 116 NH2 ARG 116 2.1 595 N LEU 117 N LEU 117 0.9 596 CA LEU 117 CA LEU 117 0.7 597 C LEU 117 C LEU 117 0.7 598 O LEU 117 O LEU 117 0.7 599 CB LEU 117 CB LEU 117 0.7 600 CG LEU 117 CG LEU 117 0.5 601 CD1 LEU 117 CD1 LEU 117 0.5 602 CD2 LEU 117 CD2 LEU 117 0.7 603 N ALA 118 N ALA 118 0.8 604 CA ALA 118 CA ALA 118 0.9 605 C ALA 118 C ALA 118 0.9 606 O ALA 118 O ALA 118 0.9 607 CB ALA 118 CB ALA 118 1.1 608 N PRO 119 N PRO 119 0.7 609 CA PRO 119 CA PRO 119 0.6 610 C PRO 119 C PRO 119 0.6 611 O PRO 119 O PRO 119 0.6 612 CB PRO 119 CB PRO 119 0.3 613 CG PRO 119 CG PRO 119 0.1 614 CD PRO 119 CD PRO 119 0.2 615 N GLY 120 N GLY 120 0.6 616 CA GLY 120 CA GLY 120 0.6 617 C GLY 120 C GLY 120 0.6 618 O GLY 120 O GLY 120 0.9 619 N ASP 130 N ASP 130 0.6 620 CA ASP 130 CA ASP 130 0.6 621 C ASP 130 C ASP 130 0.7 622 O ASP 130 C ASP 130 0.9 623 CB ASP 130 CB ASP 130 0.7 624 CG ASP 130 CG ASP 130 0.6 625 OD1 ASP 130 OD1 ASP 130 1.0 626 OD2 ASP 130 OD2 ASP 130 1.5 627 N ARG 131 N ARG 131 0.4 628 CA ARG 131 CA ARG 131 0.4 629 C ARG 131 C ARG 131 0.4 630 O ARG 131 O ARG 131 0.3 631 CB ARG 131 CB ARG 131 0.6 632 CG ARG 131 CG ARG 131 0.4 633 CD ARG 131 CD ARG 131 0.5 634 NE ARG 131 NE ARG 131 0.5 635 CZ ARG 131 CZ ARG 131 1.4 636 NH1 ARG 131 NH1 ARG 131 3.0 637 NH2 ARG 131 NH2 ARG 131 1.4 638 N TYR 132 N TYR 132 0.6 639 CA TYR 132 CA TYR 132 0.5 640 C TYR 132 C TYR 132 0.6 641 O TYR 132 O TYR 132 0.7 642 CB TYR 132 CB TYR 132 0.5 643 CG TYR 132 CG TYR 132 0.4 644 CD1 TYR 132 CD2 TYR 132 0.3 645 CD2 TYR 132 CD1 TYR 132 0.7 646 CE1 TYR 132 CE2 TYR 132 0.5 647 CE2 TYR 132 CE1 TYR 132 0.9 648 CZ TYR 132 CZ TYR 132 0.7 649 OH TYR 132 OH TYR 132 1.0 650 N LYS 133 N LYS 133 0.8 651 CA LYS 133 CA LYS 133 0.8 652 C LYS 133 C LYS 133 0.8 653 O LYS 133 O LYS 133 0.9 654 CB LYS 133 CB LYS 133 0.8 655 CG LYS 133 CG LYS 133 0.7 656 CD LYS 133 CD LYS 133 0.8 657 CE LYS 133 CE LYS 133 0.9 658 NZ LYS 133 NZ LYS 133 1.7 659 N ILE 134 N ILE 134 0.8 660 CA ILE 134 CA ILE 134 0.8 661 C ILE 134 C ILE 134 0.8 662 O ILE 134 O ILE 134 0.9 663 CB ILE 134 CB ILE 134 1.1 664 CG1 ILE 134 CG1 ILE 134 1.4 665 CG2 ILE 134 CG2 ILE 134 3.6 666 CD1 ILE 134 CD1 ILE 134 0.7 667 N ILE 135 N ILE 135 0.7 668 CA ILE 135 CA ILE 135 0.7 669 C ILE 135 C ILE 135 0.6 670 O ILE 135 O ILE 135 0.5 671 CB ILE 135 CB ILE 135 0.7 672 CG1 ILE 135 CG1 ILE 135 0.8 673 CG2 ILE 135 CG2 ILE 135 0.5 674 CD1 ILE 135 CD1 ILE 135 0.8 675 N ARG 136 N ARG 136 0.7 676 CA ARG 136 CA ARG 136 0.6 677 C ARG 136 C ARG 136 0.7 678 O ARG 136 O ARG 136 1.0 679 CB ARG 136 CB ARG 136 0.8 680 CG ARG 136 CG ARG 136 1.0 681 CD ARG 136 CD ARG 136 1.0 682 NE ARG 136 NE ARG 136 3.5 683 CZ ARG 136 CZ ARG 136 5.2 684 NH1 ARG 136 NH1 ARG 136 5.8 685 NH2 ARG 136 NH2 ARG 136 7.2 686 N VAL 137 N VAL 137 0.5 687 CA VAL 137 CA VAL 137 0.4 688 C VAL 137 C VAL 137 0.5 689 O VAL 137 O VAL 137 1.0 690 CB VAL 137 CB VAL 137 0.9 691 CG1 VAL 137 CG1 VAL 137 0.8 692 CG2 VAL 137 CG2 VAL 137 1.3 693 N LYS 138 N LYS 138 0.6 694 CA LYS 138 CA LYS 138 1.0 695 C LYS 138 C LYS 138 3.5 696 O LYS 138 O LYS 138 5.2 697 CB LYS 138 CB LYS 138 1.5 698 CG LYS 138 CG LYS 138 4.1 699 CD LYS 138 CD LYS 138 5.8 700 CE LYS 138 CE LYS 138 8.7 701 NZ LYS 138 NZ LYS 78 9.7 702 N ALA 151 N LYS 47 0.3 703 CA ALA 151 CA LYS 47 0.4 704 C ALA 151 C LYS 47 0.3 705 O ALA 151 O LYS 47 0.3 706 CB ALA 151 CB LYS 47 0.6 707 N ALA 152 N ALA 48 0.4 708 CA ALA 152 CA ALA 48 0.4 709 C ALA 152 C ALA 48 0.3 710 O ALA 152 O ALA 48 0.3 711 CB ALA 152 CB ALA 48 0.8 712 N ALA 153 N ARG 49 0.2 713 CA ALA 153 CA ARG 49 0.1 714 C ALA 153 C ARG 49 0.3 715 O ALA 153 O ARG 49 0.9 716 CB ALA 153 CB ARG 49 0.4 717 N ALA 154 N ILE 50 0.3 718 CA ALA 154 CA ILE 50 0.4 719 C ALA 154 C ILE 50 0.5 720 O ALA 154 O ILE 50 0.7 721 CB ALA 154 CB ILE 50 0.5 722 N ALA 155 N VAL 51 0.6 723 CA ALA 155 CA VAL 51 0.4 724 C ALA 155 C VAL 51 0.3 725 O ALA 155 O VAL 51 0.3 726 CB ALA 155 CB VAL 51 0.7 727 N ALA 161 N GLN 92 0.2 728 CA ALA 161 CA GLN 92 0.3 729 C ALA 161 C GLN 92 0.4 730 O ALA 161 O GLN 92 0.4 731 CB ALA 161 CB GLN 92 0.3 732 N ALA 162 N LEU 93 0.6 733 CA ALA 162 CA LEU 93 0.6 734 C ALA 162 C LEU 93 0.7 735 O ALA 162 O LEU 93 1.1 736 CB ALA 162 CB LEU 93 0.6 737 N ALA 163 N MET 94 0.2 738 CA ALA 163 CA MET 94 0.3 739 C ALA 163 C MET 94 0.4 740 O ALA 163 O MET 94 0.9 741 CB ALA 163 CB MET 94 0.4 For 88 residues matched to sequence: Correct assignments: 88 Wrong: 0 Percent correct: 100.00 Mean distance for 352 main-chain atoms: 0.53 A; RMSD: 0.65 A Mean distance for 349 side-chain atoms: 1.16 A; RMSD: 1.64 A For 8 residues not matched to sequence: Mean distance for 32 main-chain atoms: 0.43 A; RMSD: 0.48 A Mean distance for 8 side-chain atoms: 0.55 A; RMSD: 0.57 A For all 96 residues in model: Mean distance for 384 main-chain atoms: 0.53 A; RMSD: 0.64 A Mean distance for 357 side-chain atoms: 1.15 A; RMSD: 1.62 A Generating map from model Finding best overall B and increment Recovered map with 68118 elements covers 32.2% of the asymmetric unit CC of recovered map with resolve map: Overall: 0.62 In overlap region: 0.73 Radius used for map calculation: 2.58 A Overall pseudo B-factor added to input B-factors: -11.3 B-factor increment for each atom past CB: 10.6 Setting B values based on fit to map and setting b_overall=0 beta_b=0 Writing coordinates of resolve model to: resolve.pdb Adding 3 HA sites to PDB file Also writing coordinates (after placing in same au as the input model) to "resolve_compare.pdb" ------- BUILD CYCLE 1 -------- Total of 4020 locations of helices/strands randomly shifted and re-used Last random offset: 0.0709116459 0.0678267851 0.0048097088 Reading in existing fragments file build cycle Read total of 467 fragments Reuse-chain: starting model-building with main-chain from input model with 741 atoms Using main-chain atoms without trimming to match density Done with starting model. Total of 474 fragments with 473 atoms placed. New number of fragments after reuse_chain: 474 Done with segment placement Total helix/strand locations included: 111 Skipped due to overlap with placed segments: 3198 Skipped due to overlap with other segments: 711 Single model to be created Model assembly cycle 1 Using all fragments this model assembly cycle Guess of number of copies of sequence in au: 1 Residues built and assigned to sequence with confidence > 95%: 93 Number of copies of molecule required: 1 Number of NCS copies expected: 1 Total number of chains used: 5 Mean gap length: 10 Defining 1 molecular center based on common center Summary of molecular assembly results: NCS copies: 1 Molecule: 1 Chain: 1 Link Mol Frag Start End N Overlap Length Radius Score 1 11 29 19 0 7.3 11.0 15.9 2 31 39 9 0 30.8 18.0 4.7 3 58 84 27 0 14.6 5.0 22.1 4 97 120 24 0 4.0 15.0 18.6 5 121 134 14 0 9.3 11.4 Total residues placed: 93 of 139 or 66% Residues built without side chains: 6 Total residues built: 99 or 71% Total score for this arrangement: 73.8 Build score = residues built + placed - 2* # of chains not assigned to sequence = 190. Residues built: 99 Residues placed (fitted side chains): 93 Match of sequence to side-chain density: --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 11 TYR 0.75 3.45 1.62 0.55 2.42 12 VAL 0.73 1.32 1.72 0.98 2.25 13 GLU 0.70 1.86 1.98 0.61 3.20 14 ALA 0.67 1.23 1.84 1.84 1.84 15 GLY 0.34 1.00 16 GLU 0.50 0.54 1.03 -0.06 1.99 17 LEU 0.84 2.20 2.18 1.66 2.64 18 LYS 0.31 -0.82 0.27 -0.11 1.10 19 GLU 0.65 1.53 1.05 0.16 2.03 20 GLY 0.78 3.57 21 SER 0.63 0.52 2.33 1.66 3.01 22 TYR 0.58 2.10 2.10 1.31 2.62 23 VAL 0.58 0.64 0.98 -0.09 2.42 24 VAL 0.56 0.54 1.33 -0.15 2.40 25 ILE 0.72 1.39 2.28 0.51 2.89 26 ASP 0.58 0.66 3.06 1.79 4.48 27 GLY 0.50 1.94 28 GLU 0.32 -0.67 0.79 -0.39 1.58 29 PRO 0.71 2.68 2.18 1.45 2.65 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 31 ARG 0.45 0.50 1.06 0.19 1.93 32 VAL 0.50 0.24 1.44 0.98 1.89 33 VAL 0.82 1.77 2.01 1.55 2.30 34 GLU 0.51 0.56 1.09 0.04 2.08 35 ILE 0.67 1.14 0.93 0.09 2.21 36 GLU 0.47 0.33 0.80 0.09 1.95 37 LYS 0.58 1.11 1.26 0.11 1.92 38 SER 0.63 0.54 2.88 2.15 3.62 39 LYS 0.52 0.66 1.77 1.49 2.09 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 58 GLY 0.75 3.41 59 GLY 0.19 0.13 60 LYS 0.65 1.62 1.17 0.40 2.05 61 ARG 0.61 1.84 1.59 -0.08 2.96 62 THR 0.76 1.49 2.20 1.09 3.09 63 LEU 0.63 1.04 1.12 -0.82 3.27 64 SER 0.69 0.88 1.61 0.74 2.48 65 LEU 0.64 1.05 1.82 0.50 2.78 66 PRO 0.83 3.48 2.85 2.26 3.25 67 VAL 0.57 0.57 1.60 0.36 3.04 68 ASP 0.73 1.54 2.49 1.85 3.93 69 ALA 0.57 0.64 1.75 1.75 1.75 70 GLN 0.62 1.30 1.38 0.81 2.53 71 VAL 0.68 1.08 1.31 0.00 2.56 72 GLU 0.56 0.91 1.22 0.14 2.11 73 VAL 0.61 0.76 1.08 0.46 1.87 74 PRO 0.41 0.87 1.36 0.10 2.13 75 ILE 0.69 1.23 0.82 -0.36 1.92 76 ILE 0.83 1.95 1.79 0.59 2.94 77 GLU 0.51 0.59 0.69 0.06 2.31 78 LYS 0.65 1.60 1.30 0.40 1.96 79 PHE 0.65 2.28 0.96 -0.16 1.85 80 THR 0.71 1.25 1.79 1.29 2.61 81 ALA 0.67 1.27 1.68 1.68 1.68 82 GLN 0.50 0.59 1.52 0.60 2.21 83 ILE 0.57 0.64 1.83 0.42 3.14 84 LEU 0.74 1.64 1.85 1.14 3.05 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 97 ARG 0.68 2.45 1.86 0.36 2.85 98 ASP 0.69 1.34 2.08 1.27 3.07 99 TYR 0.64 2.57 1.32 -0.45 2.53 100 LYS 0.43 0.03 0.66 -0.22 1.76 101 THR 0.56 0.53 1.83 1.57 2.00 102 ILE 0.77 1.63 1.26 0.22 2.11 103 GLU 0.66 1.55 1.47 -0.01 2.24 104 VAL 0.73 1.35 1.92 1.51 2.64 105 PRO 0.80 3.25 2.48 1.55 3.09 106 MET 0.72 1.76 3.66 0.71 9.81 107 LYS 0.49 0.46 1.09 -0.18 2.23 108 TYR 0.32 0.09 1.00 -1.23 2.60 109 VAL 0.85 1.91 2.40 2.01 3.08 110 GLU 0.58 1.06 1.16 0.22 2.58 111 GLU 0.48 0.39 0.75 0.18 1.60 112 GLU 0.33 -0.60 0.46 0.16 0.89 113 ALA 0.66 1.17 2.05 2.05 2.05 114 LYS 0.42 -0.03 0.95 0.45 1.77 115 GLY 0.45 1.64 116 ARG 0.46 0.59 0.73 -0.14 1.57 117 LEU 0.71 1.50 1.71 1.02 2.30 118 ALA 0.58 0.74 1.65 1.65 1.65 119 PRO 0.78 3.14 1.94 0.92 2.71 120 GLY 0.48 1.79 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 121 ALA 0.64 1.06 1.82 1.82 1.82 122 GLU 0.61 1.23 1.29 0.02 2.71 123 VAL 0.68 1.10 1.75 0.47 2.70 124 GLU 0.57 0.99 1.36 0.06 2.64 125 VAL 0.73 1.34 2.01 1.32 2.72 126 TRP 0.81 4.65 2.31 1.60 2.69 127 GLN 0.72 1.98 2.26 0.84 2.83 128 ILE 0.77 1.66 1.74 0.94 2.45 129 LEU 0.77 1.82 1.54 0.81 2.05 130 ASP 0.60 0.76 1.19 0.86 1.66 131 ARG 0.47 0.63 1.32 -0.79 2.52 132 TYR 0.70 3.07 1.99 1.49 2.52 133 LYS 0.59 1.17 1.78 0.70 3.06 134 ILE 0.66 1.08 1.99 0.53 2.77 CC Z-SCORE RHO-AVG N MEAN: 0.62 1.30 1.60 93 Comparison of resolve model and input model: ----RESOLVE model----- -----Input model---- DIST (A) 1 N TYR 11 N TYR 11 0.4 2 CA TYR 11 CA TYR 11 0.6 3 C TYR 11 C TYR 11 0.6 4 O TYR 11 O TYR 11 0.6 5 CB TYR 11 CB TYR 11 0.7 6 CG TYR 11 CG TYR 11 0.6 7 CD1 TYR 11 CD2 TYR 11 0.6 8 CD2 TYR 11 CD1 TYR 11 0.7 9 CE1 TYR 11 CE2 TYR 11 0.6 10 CE2 TYR 11 CE1 TYR 11 0.7 11 CZ TYR 11 CZ TYR 11 0.6 12 OH TYR 11 OH TYR 11 0.7 13 N VAL 12 N VAL 12 0.7 14 CA VAL 12 CA VAL 12 0.7 15 C VAL 12 C VAL 12 0.7 16 O VAL 12 O VAL 12 0.9 17 CB VAL 12 CB VAL 12 0.7 18 CG1 VAL 12 CG1 VAL 12 2.6 19 CG2 VAL 12 CG2 VAL 12 2.6 20 N GLU 13 N GLU 13 0.4 21 CA GLU 13 CA GLU 13 0.4 22 C GLU 13 C GLU 13 0.3 23 O GLU 13 O GLU 13 0.3 24 CB GLU 13 CB GLU 13 0.5 25 CG GLU 13 CG GLU 13 0.6 26 CD GLU 13 CD GLU 13 0.8 27 OE1 GLU 13 OE1 GLU 13 1.1 28 OE2 GLU 13 OE2 GLU 13 1.5 29 N ALA 14 N ALA 14 0.2 30 CA ALA 14 CA ALA 14 0.4 31 C ALA 14 C ALA 14 0.4 32 O ALA 14 O ALA 14 0.5 33 CB ALA 14 CB ALA 14 0.6 34 N GLY 15 N GLY 15 0.2 35 CA GLY 15 CA GLY 15 0.4 36 C GLY 15 C GLY 15 0.4 37 O GLY 15 O GLY 15 0.8 38 N GLU 16 N GLU 16 0.2 39 CA GLU 16 CA GLU 16 0.3 40 C GLU 16 C GLU 16 0.4 41 O GLU 16 O GLU 16 0.6 42 CB GLU 16 CB GLU 16 0.5 43 CG GLU 16 CG GLU 16 0.2 44 CD GLU 16 CD GLU 16 0.3 45 OE1 GLU 16 OE2 GLU 16 0.9 46 OE2 GLU 16 OE1 GLU 16 0.7 47 N LEU 17 N LEU 17 0.3 48 CA LEU 17 CA LEU 17 0.4 49 C LEU 17 C LEU 17 0.5 50 O LEU 17 O LEU 17 0.5 51 CB LEU 17 CB LEU 17 0.3 52 CG LEU 17 CG LEU 17 0.4 53 CD1 LEU 17 CD1 LEU 17 0.5 54 CD2 LEU 17 CD2 LEU 17 0.4 55 N LYS 18 N LYS 18 0.6 56 CA LYS 18 CA LYS 18 0.5 57 C LYS 18 C LYS 18 0.3 58 O LYS 18 O LYS 18 0.6 59 CB LYS 18 CB LYS 18 0.9 60 CG LYS 18 CG LYS 18 1.1 61 CD LYS 18 CD LYS 18 0.9 62 CE LYS 18 CE LYS 18 0.4 63 NZ LYS 18 NZ LYS 18 0.7 64 N GLU 19 N GLU 19 0.3 65 CA GLU 19 CA GLU 19 0.2 66 C GLU 19 C GLU 19 0.3 67 O GLU 19 O GLU 19 0.3 68 CB GLU 19 CB GLU 19 0.4 69 CG GLU 19 CG GLU 19 0.3 70 CD GLU 19 CD GLU 19 0.6 71 OE1 GLU 19 OE1 GLU 19 1.0 72 OE2 GLU 19 OE2 GLU 19 0.5 73 N GLY 20 N GLY 20 0.2 74 CA GLY 20 CA GLY 20 0.2 75 C GLY 20 C GLY 20 0.2 76 O GLY 20 O GLY 20 0.2 77 N SER 21 N SER 21 0.3 78 CA SER 21 CA SER 21 0.3 79 C SER 21 C SER 21 0.3 80 O SER 21 O SER 21 0.3 81 CB SER 21 CB SER 21 0.6 82 OG SER 21 OG SER 21 0.5 83 N TYR 22 N TYR 22 1.2 84 CA TYR 22 CA TYR 22 0.5 85 C TYR 22 C TYR 22 0.4 86 O TYR 22 O TYR 22 0.6 87 CB TYR 22 CB TYR 22 0.8 88 CG TYR 22 CG TYR 22 0.7 89 CD1 TYR 22 CD1 TYR 22 0.9 90 CD2 TYR 22 CD2 TYR 22 0.6 91 CE1 TYR 22 CE1 TYR 22 1.0 92 CE2 TYR 22 CE2 TYR 22 0.6 93 CZ TYR 22 CZ TYR 22 0.7 94 OH TYR 22 OH TYR 22 0.7 95 N VAL 23 N VAL 23 0.5 96 CA VAL 23 CA VAL 23 0.9 97 C VAL 23 C VAL 23 0.8 98 O VAL 23 O VAL 23 0.8 99 CB VAL 23 CB VAL 23 1.2 100 CG1 VAL 23 CG1 VAL 23 3.3 101 CG2 VAL 23 CG2 VAL 23 2.4 102 N VAL 24 N VAL 24 0.6 103 CA VAL 24 CA VAL 24 0.4 104 C VAL 24 C VAL 24 0.3 105 O VAL 24 O VAL 24 0.4 106 CB VAL 24 CB VAL 24 0.6 107 CG1 VAL 24 CG1 VAL 24 0.6 108 CG2 VAL 24 CG2 VAL 24 1.0 109 N ILE 25 N ILE 25 0.5 110 CA ILE 25 CA ILE 25 0.6 111 C ILE 25 C ILE 25 0.5 112 O ILE 25 O ILE 25 0.5 113 CB ILE 25 CB ILE 25 0.7 114 CG1 ILE 25 CG1 ILE 25 0.5 115 CG2 ILE 25 CG2 ILE 25 0.9 116 CD1 ILE 25 CD1 ILE 25 0.4 117 N ASP 26 N ASP 26 0.6 118 CA ASP 26 CA ASP 26 0.7 119 C ASP 26 C ASP 26 0.8 120 O ASP 26 O ASP 26 0.8 121 CB ASP 26 CB ASP 26 0.5 122 CG ASP 26 CG ASP 26 0.7 123 OD1 ASP 26 OD1 ASP 26 1.0 124 OD2 ASP 26 OD2 ASP 26 0.8 125 N GLY 27 N GLY 27 0.8 126 CA GLY 27 CA GLY 27 1.0 127 C GLY 27 C GLY 27 1.0 128 O GLY 27 O GLY 27 1.1 129 N GLU 28 N GLU 28 0.8 130 CA GLU 28 CA GLU 28 0.9 131 C GLU 28 C GLU 28 0.7 132 O GLU 28 O GLU 28 0.6 133 CB GLU 28 CB GLU 28 1.1 134 CG GLU 28 CG GLU 28 2.6 135 CD GLU 28 CD GLU 28 1.1 136 OE1 GLU 28 OE1 GLU 28 1.8 137 OE2 GLU 28 OE1 GLU 28 1.2 138 N PRO 29 N PRO 29 0.7 139 CA PRO 29 CA PRO 29 0.5 140 C PRO 29 C PRO 29 0.6 141 O PRO 29 O PRO 29 0.8 142 CB PRO 29 CB PRO 29 0.6 143 CG PRO 29 CG PRO 29 0.9 144 CD PRO 29 CD PRO 29 0.8 145 N ARG 31 N ARG 31 0.5 146 CA ARG 31 CA ARG 31 0.6 147 C ARG 31 C ARG 31 0.3 148 O ARG 31 O ARG 31 0.5 149 CB ARG 31 CB ARG 31 0.8 150 CG ARG 31 CG ARG 31 0.9 151 CD ARG 31 CD ARG 31 1.2 152 NE ARG 31 NE ARG 31 1.3 153 CZ ARG 31 CZ ARG 31 1.5 154 NH1 ARG 31 NH1 ARG 31 3.7 155 NH2 ARG 31 NH2 ARG 31 1.4 156 N VAL 32 N VAL 32 0.8 157 CA VAL 32 CA VAL 32 0.7 158 C VAL 32 C VAL 32 0.6 159 O VAL 32 O VAL 32 0.9 160 CB VAL 32 CB VAL 32 1.0 161 CG1 VAL 32 CG1 VAL 32 1.8 162 CG2 VAL 32 CG2 VAL 32 2.8 163 N VAL 33 N VAL 33 0.4 164 CA VAL 33 CA VAL 33 0.2 165 C VAL 33 C VAL 33 0.4 166 O VAL 33 O VAL 33 0.7 167 CB VAL 33 CB VAL 33 0.1 168 CG1 VAL 33 CG1 VAL 33 0.2 169 CG2 VAL 33 CG2 VAL 33 0.4 170 N GLU 34 N GLU 34 0.6 171 CA GLU 34 CA GLU 34 0.3 172 C GLU 34 C GLU 34 0.4 173 O GLU 34 O GLU 34 0.9 174 CB GLU 34 CB GLU 34 0.5 175 CG GLU 34 CG GLU 34 1.9 176 CD GLU 34 CD GLU 34 1.5 177 OE1 GLU 34 OE1 GLU 34 0.8 178 OE2 GLU 34 OE1 GLU 34 1.4 179 N ILE 35 N ILE 35 0.2 180 CA ILE 35 CA ILE 35 0.3 181 C ILE 35 C ILE 35 0.4 182 O ILE 35 O ILE 35 0.5 183 CB ILE 35 CB ILE 35 0.7 184 CG1 ILE 35 CG1 ILE 35 1.7 185 CG2 ILE 35 CG2 ILE 35 3.1 186 CD1 ILE 35 CD1 ILE 35 1.0 187 N GLU 36 N GLU 36 0.6 188 CA GLU 36 CA GLU 36 0.7 189 C GLU 36 O GLU 36 0.6 190 O GLU 36 O GLU 36 0.7 191 CB GLU 36 CB GLU 36 0.6 192 CG GLU 36 CG GLU 36 1.6 193 CD GLU 36 CD GLU 36 1.5 194 OE1 GLU 36 OE1 GLU 36 1.1 195 OE2 GLU 36 OE1 GLU 36 1.5 196 N LYS 37 N LYS 37 0.7 197 CA LYS 37 CA LYS 37 0.7 198 C LYS 37 C LYS 37 0.5 199 O LYS 37 O LYS 37 0.5 200 CB LYS 37 CB LYS 37 1.1 201 CG LYS 37 CG LYS 37 1.5 202 CD LYS 37 CD LYS 37 1.4 203 CE LYS 37 CE LYS 37 1.3 204 NZ LYS 37 NZ LYS 37 1.4 205 N SER 38 N SER 38 0.6 206 CA SER 38 CA SER 38 0.6 207 C SER 38 C SER 38 0.5 208 O SER 38 O SER 38 1.1 209 CB SER 38 CB SER 38 0.7 210 OG SER 38 OG SER 38 0.7 211 N LYS 39 N LYS 39 1.0 212 CA LYS 39 CA LYS 39 0.7 213 C LYS 39 C LYS 39 0.5 214 O LYS 39 O LYS 39 0.5 215 CB LYS 39 CB LYS 39 0.9 216 CG LYS 39 CG LYS 39 0.8 217 CD LYS 39 CD LYS 39 1.3 218 CE LYS 39 CE LYS 39 1.0 219 NZ LYS 39 NZ LYS 39 0.5 220 N GLY 58 N GLY 58 0.5 221 CA GLY 58 CA GLY 58 0.7 222 C GLY 58 C GLY 58 0.5 223 O GLY 58 O GLY 58 0.3 224 N GLY 59 N GLY 59 0.6 225 CA GLY 59 CA GLY 59 0.4 226 C GLY 59 C GLY 59 0.3 227 O GLY 59 O GLY 59 0.6 228 N LYS 60 N LYS 60 0.5 229 CA LYS 60 CA LYS 60 0.3 230 C LYS 60 C LYS 60 0.2 231 O LYS 60 O LYS 60 0.4 232 CB LYS 60 CB LYS 60 0.4 233 CG LYS 60 CG LYS 60 0.3 234 CD LYS 60 CD LYS 60 0.6 235 CE LYS 60 CE LYS 60 0.7 236 NZ LYS 60 NZ LYS 60 0.8 237 N ARG 61 N ARG 61 0.4 238 CA ARG 61 CA ARG 61 0.4 239 C ARG 61 C ARG 61 0.4 240 O ARG 61 O ARG 61 0.8 241 CB ARG 61 CB ARG 61 0.5 242 CG ARG 61 CG ARG 61 0.5 243 CD ARG 61 CD ARG 61 0.6 244 NE ARG 61 NE ARG 61 0.9 245 CZ ARG 61 CZ ARG 61 1.2 246 NH1 ARG 61 NH1 ARG 61 2.2 247 NH2 ARG 61 NH2 ARG 61 1.4 248 N THR 62 N THR 62 0.5 249 CA THR 62 CA THR 62 0.3 250 C THR 62 C THR 62 0.3 251 O THR 62 O THR 62 0.3 252 CB THR 62 CB THR 62 0.3 253 OG1 THR 62 OG1 THR 62 0.5 254 CG2 THR 62 CG2 THR 62 0.8 255 N LEU 63 N LEU 63 0.2 256 CA LEU 63 CA LEU 63 0.5 257 C LEU 63 C LEU 63 0.6 258 O LEU 63 O LEU 63 0.9 259 CB LEU 63 CB LEU 63 0.7 260 CG LEU 63 CG LEU 63 1.0 261 CD1 LEU 63 CD1 LEU 63 1.1 262 CD2 LEU 63 CD2 LEU 63 1.9 263 N SER 64 N SER 64 0.3 264 CA SER 64 CA SER 64 0.4 265 C SER 64 C SER 64 0.2 266 O SER 64 O SER 64 0.2 267 CB SER 64 CB SER 64 0.4 268 OG SER 64 OG SER 64 1.6 269 N LEU 65 N LEU 65 0.5 270 CA LEU 65 CA LEU 65 0.3 271 C LEU 65 C LEU 65 0.3 272 O LEU 65 O LEU 65 0.4 273 CB LEU 65 CB LEU 65 0.9 274 CG LEU 65 CG LEU 65 1.0 275 CD1 LEU 65 CD1 LEU 65 2.6 276 CD2 LEU 65 CD2 LEU 65 2.3 277 N PRO 66 N PRO 66 0.1 278 CA PRO 66 CA PRO 66 0.2 279 C PRO 66 C PRO 66 0.1 280 O PRO 66 O PRO 66 0.1 281 CB PRO 66 CB PRO 66 0.4 282 CG PRO 66 CG PRO 66 0.4 283 CD PRO 66 CD PRO 66 0.1 284 N VAL 67 N VAL 67 0.6 285 CA VAL 67 CA VAL 67 0.6 286 C VAL 67 C VAL 67 0.5 287 O VAL 67 O VAL 67 0.6 288 CB VAL 67 CB VAL 67 0.7 289 CG1 VAL 67 CG1 VAL 67 2.0 290 CG2 VAL 67 CG2 VAL 67 3.1 291 N ASP 68 N ASP 68 0.2 292 CA ASP 68 CA ASP 68 0.3 293 C ASP 68 C ASP 68 0.3 294 O ASP 68 O ASP 68 0.4 295 CB ASP 68 CB ASP 68 0.5 296 CG ASP 68 CG ASP 68 0.6 297 OD1 ASP 68 OD1 ASP 68 0.5 298 OD2 ASP 68 OD2 ASP 68 1.1 299 N ALA 69 N ALA 69 0.3 300 CA ALA 69 CA ALA 69 0.4 301 C ALA 69 C ALA 69 0.3 302 O ALA 69 O ALA 69 0.7 303 CB ALA 69 CB ALA 69 0.6 304 N GLN 70 N GLN 70 0.4 305 CA GLN 70 CA GLN 70 0.3 306 C GLN 70 C GLN 70 0.3 307 O GLN 70 O GLN 70 0.9 308 CB GLN 70 CB GLN 70 0.8 309 CG GLN 70 CG GLN 70 1.4 310 CD GLN 70 CD GLN 70 0.6 311 OE1 GLN 70 OE1 GLN 70 0.6 312 NE2 GLN 70 NE2 GLN 70 0.2 313 N VAL 71 N VAL 71 0.5 314 CA VAL 71 CA VAL 71 0.7 315 C VAL 71 C VAL 71 0.7 316 O VAL 71 O VAL 71 1.0 317 CB VAL 71 CB VAL 71 1.0 318 CG1 VAL 71 CG1 VAL 71 2.3 319 CG2 VAL 71 CG2 VAL 71 2.2 320 N GLU 72 N GLU 72 0.6 321 CA GLU 72 CA GLU 72 0.7 322 C GLU 72 C GLU 72 0.5 323 O GLU 72 O GLU 72 0.5 324 CB GLU 72 CB GLU 72 0.9 325 CG GLU 72 CG GLU 72 1.4 326 CD GLU 72 CD GLU 72 0.9 327 OE1 GLU 72 OE1 GLU 72 1.8 328 OE2 GLU 72 OE2 GLU 72 1.4 329 N VAL 73 N VAL 73 0.8 330 CA VAL 73 CA VAL 73 0.7 331 C VAL 73 C VAL 73 0.7 332 O VAL 73 O VAL 73 0.8 333 CB VAL 73 CB VAL 73 1.0 334 CG1 VAL 73 CG1 VAL 73 0.9 335 CG2 VAL 73 CG2 VAL 73 1.2 336 N PRO 74 N PRO 74 1.1 337 CA PRO 74 CA PRO 74 0.8 338 C PRO 74 C PRO 74 0.7 339 O PRO 74 O PRO 74 1.3 340 CB PRO 74 CB PRO 74 1.6 341 CG PRO 74 CG PRO 74 2.0 342 CD PRO 74 CD PRO 74 1.8 343 N ILE 75 N ILE 75 0.5 344 CA ILE 75 CA ILE 75 0.2 345 C ILE 75 C ILE 75 0.1 346 O ILE 75 O ILE 75 0.2 347 CB ILE 75 CB ILE 75 0.7 348 CG1 ILE 75 CG1 ILE 75 1.1 349 CG2 ILE 75 CG2 ILE 75 0.7 350 CD1 ILE 75 CD1 ILE 75 1.2 351 N ILE 76 N ILE 76 0.2 352 CA ILE 76 CA ILE 76 0.2 353 C ILE 76 C ILE 76 0.3 354 O ILE 76 O ILE 76 0.6 355 CB ILE 76 CB ILE 76 0.4 356 CG1 ILE 76 CG1 ILE 76 0.5 357 CG2 ILE 76 CG2 ILE 76 0.5 358 CD1 ILE 76 CD1 ILE 76 1.0 359 N GLU 77 N GLU 77 0.1 360 CA GLU 77 CA GLU 77 0.2 361 C GLU 77 C GLU 77 0.2 362 O GLU 77 O GLU 77 0.1 363 CB GLU 77 CB GLU 77 0.3 364 CG GLU 77 CG GLU 77 0.9 365 CD GLU 77 CD GLU 77 1.1 366 OE1 GLU 77 OE1 GLU 77 0.8 367 OE2 GLU 77 OE1 GLU 77 1.4 368 N LYS 78 N LYS 78 0.4 369 CA LYS 78 CA LYS 78 0.4 370 C LYS 78 C LYS 78 0.4 371 O LYS 78 O LYS 78 0.3 372 CB LYS 78 CB LYS 78 0.5 373 CG LYS 78 CG LYS 78 0.7 374 CD LYS 78 CD LYS 78 0.5 375 CE LYS 78 CE LYS 78 0.8 376 NZ LYS 78 NZ LYS 78 1.4 377 N PHE 79 N PHE 79 0.7 378 CA PHE 79 CA PHE 79 0.8 379 C PHE 79 C PHE 79 0.7 380 O PHE 79 O PHE 79 0.5 381 CB PHE 79 CB PHE 79 0.9 382 CG PHE 79 CG PHE 79 1.9 383 CD1 PHE 79 CD2 PHE 79 2.6 384 CD2 PHE 79 CD1 PHE 79 3.0 385 CE1 PHE 79 CE2 PHE 79 4.4 386 CE2 PHE 79 CE2 PHE 79 4.6 387 CZ PHE 79 CZ PHE 79 5.5 388 N THR 80 N THR 80 0.7 389 CA THR 80 CA THR 80 0.5 390 C THR 80 C THR 80 0.5 391 O THR 80 O THR 80 0.6 392 CB THR 80 CB THR 80 0.5 393 OG1 THR 80 OG1 THR 80 0.6 394 CG2 THR 80 CG2 THR 80 0.3 395 N ALA 81 N ALA 81 0.5 396 CA ALA 81 CA ALA 81 0.6 397 C ALA 81 C ALA 81 0.5 398 O ALA 81 O ALA 81 0.5 399 CB ALA 81 CB ALA 81 0.6 400 N GLN 82 N GLN 82 0.6 401 CA GLN 82 CA GLN 82 0.7 402 C GLN 82 C GLN 82 0.4 403 O GLN 82 O GLN 82 0.5 404 CB GLN 82 CB GLN 82 0.9 405 CG GLN 82 CG GLN 82 0.9 406 CD GLN 82 CD GLN 82 0.8 407 OE1 GLN 82 NE2 GLN 82 1.1 408 NE2 GLN 82 OE1 GLN 82 1.1 409 N ILE 83 N ILE 83 0.6 410 CA ILE 83 CA ILE 83 0.5 411 C ILE 83 C ILE 83 0.4 412 O ILE 83 O ILE 83 0.6 413 CB ILE 83 CB ILE 83 0.9 414 CG1 ILE 83 CG1 ILE 83 1.1 415 CG2 ILE 83 CG2 ILE 83 0.9 416 CD1 ILE 83 CD1 ILE 83 0.6 417 N LEU 84 N LEU 84 0.3 418 CA LEU 84 CA LEU 84 0.4 419 C LEU 84 C LEU 84 0.4 420 O LEU 84 O LEU 84 0.3 421 CB LEU 84 CB LEU 84 0.6 422 CG LEU 84 CG LEU 84 0.3 423 CD1 LEU 84 CD1 LEU 84 0.3 424 CD2 LEU 84 CD2 LEU 84 0.6 425 N ARG 97 N ARG 97 0.4 426 CA ARG 97 CA ARG 97 0.4 427 C ARG 97 C ARG 97 0.4 428 O ARG 97 O ARG 97 0.4 429 CB ARG 97 CB ARG 97 0.5 430 CG ARG 97 CG ARG 97 0.5 431 CD ARG 97 CD ARG 97 0.4 432 NE ARG 97 NE ARG 97 0.5 433 CZ ARG 97 CZ ARG 97 0.5 434 NH1 ARG 97 NH1 ARG 97 1.2 435 NH2 ARG 97 NH2 ARG 97 0.5 436 N ASP 98 N ASP 98 0.2 437 CA ASP 98 CA ASP 98 0.4 438 C ASP 98 C ASP 98 0.2 439 O ASP 98 O ASP 98 0.2 440 CB ASP 98 CB ASP 98 0.6 441 CG ASP 98 CG ASP 98 0.7 442 OD1 ASP 98 OD1 ASP 98 0.7 443 OD2 ASP 98 OD2 ASP 98 1.1 444 N TYR 99 N TYR 99 0.3 445 CA TYR 99 CA TYR 99 0.3 446 C TYR 99 C TYR 99 0.4 447 O TYR 99 O TYR 99 0.5 448 CB TYR 99 CB TYR 99 0.4 449 CG TYR 99 CG TYR 99 0.6 450 CD1 TYR 99 CD2 TYR 99 0.7 451 CD2 TYR 99 CD1 TYR 99 0.9 452 CE1 TYR 99 CE2 TYR 99 1.2 453 CE2 TYR 99 CE1 TYR 99 1.2 454 CZ TYR 99 CZ TYR 99 1.3 455 OH TYR 99 OH TYR 99 1.8 456 N LYS 100 N LYS 100 0.5 457 CA LYS 100 CA LYS 100 0.5 458 C LYS 100 C LYS 100 0.2 459 O LYS 100 O LYS 100 0.2 460 CB LYS 100 CB LYS 100 0.7 461 CG LYS 100 CG LYS 100 0.7 462 CD LYS 100 CD LYS 100 1.1 463 CE LYS 100 CE LYS 100 1.2 464 NZ LYS 100 NZ LYS 100 2.6 465 N THR 101 N THR 101 0.2 466 CA THR 101 CA THR 101 0.3 467 C THR 101 C THR 101 0.2 468 O THR 101 O THR 101 0.4 469 CB THR 101 CB THR 101 0.7 470 OG1 THR 101 OG1 THR 101 0.8 471 CG2 THR 101 CG2 THR 101 0.8 472 N ILE 102 N ILE 102 0.2 473 CA ILE 102 CA ILE 102 0.2 474 C ILE 102 C ILE 102 0.1 475 O ILE 102 O ILE 102 0.1 476 CB ILE 102 CB ILE 102 0.4 477 CG1 ILE 102 CG1 ILE 102 0.9 478 CG2 ILE 102 CG2 ILE 102 0.3 479 CD1 ILE 102 CD1 ILE 102 1.5 480 N GLU 103 N GLU 103 0.2 481 CA GLU 103 CA GLU 103 0.2 482 C GLU 103 C GLU 103 0.2 483 O GLU 103 O GLU 103 0.2 484 CB GLU 103 CB GLU 103 0.5 485 CG GLU 103 CG GLU 103 0.7 486 CD GLU 103 CD GLU 103 0.7 487 OE1 GLU 103 OE1 GLU 103 1.3 488 OE2 GLU 103 OE1 GLU 103 1.1 489 N VAL 104 N VAL 104 0.5 490 CA VAL 104 CA VAL 104 0.4 491 C VAL 104 C VAL 104 0.3 492 O VAL 104 O VAL 104 0.4 493 CB VAL 104 CB VAL 104 0.4 494 CG1 VAL 104 CG1 VAL 104 0.5 495 CG2 VAL 104 CG2 VAL 104 0.4 496 N PRO 105 N PRO 105 0.3 497 CA PRO 105 CA PRO 105 0.4 498 C PRO 105 C PRO 105 0.4 499 O PRO 105 O PRO 105 0.5 500 CB PRO 105 CB PRO 105 0.6 501 CG PRO 105 CG PRO 105 0.8 502 CD PRO 105 CD PRO 105 0.4 503 N MET 106 N MET 106 0.4 504 CA MET 106 CA MET 106 0.4 505 C MET 106 C MET 106 0.3 506 O MET 106 O MET 106 0.3 507 CB MET 106 CB MET 106 0.5 508 CG MET 106 CG MET 106 2.0 509 SD MET 106 SD MET 106 0.3 510 CE MET 106 CE MET 106 2.9 511 N LYS 107 N LYS 107 0.6 512 CA LYS 107 CA LYS 107 0.4 513 C LYS 107 C LYS 107 0.3 514 O LYS 107 O LYS 107 0.3 515 CB LYS 107 CB LYS 107 0.3 516 CG LYS 107 CG LYS 107 0.5 517 CD LYS 107 CD LYS 107 0.5 518 CE LYS 107 CE LYS 107 0.8 519 NZ LYS 107 NZ LYS 107 1.3 520 N TYR 108 N TYR 108 0.4 521 CA TYR 108 CA TYR 108 0.6 522 C TYR 108 C TYR 108 0.5 523 O TYR 108 O TYR 108 0.6 524 CB TYR 108 CB TYR 108 0.8 525 CG TYR 108 CG TYR 108 0.6 526 CD1 TYR 108 CD1 TYR 108 1.1 527 CD2 TYR 108 CD1 TYR 108 1.8 528 CE1 TYR 108 CE1 TYR 108 1.3 529 CE2 TYR 108 CE1 TYR 108 1.6 530 CZ TYR 108 CZ TYR 108 0.4 531 OH TYR 108 OH TYR 108 0.4 532 N VAL 109 N VAL 109 0.5 533 CA VAL 109 CA VAL 109 0.5 534 C VAL 109 C VAL 109 0.6 535 O VAL 109 O VAL 109 0.9 536 CB VAL 109 CB VAL 109 0.4 537 CG1 VAL 109 CG1 VAL 109 0.5 538 CG2 VAL 109 CG2 VAL 109 0.2 539 N GLU 110 N GLU 110 0.5 540 CA GLU 110 CA GLU 110 0.5 541 C GLU 110 C GLU 110 0.3 542 O GLU 110 O GLU 110 0.3 543 CB GLU 110 CB GLU 110 0.8 544 CG GLU 110 CG GLU 110 1.2 545 CD GLU 110 CD GLU 110 0.7 546 OE1 GLU 110 OE1 GLU 110 1.2 547 OE2 GLU 110 OE2 GLU 110 1.1 548 N GLU 111 N GLU 111 0.1 549 CA GLU 111 CA GLU 111 0.3 550 C GLU 111 C GLU 111 0.2 551 O GLU 111 O GLU 111 0.6 552 CB GLU 111 CB GLU 111 1.0 553 CG GLU 111 CG GLU 111 2.4 554 CD GLU 111 CD GLU 111 0.9 555 OE1 GLU 111 OE2 GLU 111 0.7 556 OE2 GLU 111 OE1 GLU 111 1.6 557 N GLU 112 N GLU 112 0.6 558 CA GLU 112 CA GLU 112 0.6 559 C GLU 112 C GLU 112 0.2 560 O GLU 112 O GLU 112 0.7 561 CB GLU 112 CB GLU 112 0.9 562 CG GLU 112 CG GLU 112 2.4 563 CD GLU 112 CD GLU 112 4.2 564 OE1 GLU 112 OE2 GLU 112 4.1 565 OE2 GLU 112 OE2 GLU 112 6.1 566 N ALA 113 N ALA 113 1.6 567 CA ALA 113 CA ALA 113 0.7 568 C ALA 113 C ALA 113 0.3 569 O ALA 113 O ALA 113 0.1 570 CB ALA 113 CB ALA 113 0.9 571 N LYS 114 N LYS 114 0.6 572 CA LYS 114 CA LYS 114 0.6 573 C LYS 114 C LYS 114 0.2 574 O LYS 114 O LYS 114 0.2 575 CB LYS 114 CB LYS 114 1.0 576 CG LYS 114 CG LYS 114 1.2 577 CD LYS 114 CD LYS 114 1.3 578 CE LYS 114 CE LYS 114 0.9 579 NZ LYS 114 NZ LYS 114 1.6 580 N GLY 115 N GLY 115 0.3 581 CA GLY 115 CA GLY 115 0.5 582 C GLY 115 C GLY 115 0.6 583 O GLY 115 O GLY 115 1.1 584 N ARG 116 N ARG 116 0.4 585 CA ARG 116 CA ARG 116 0.7 586 C ARG 116 C ARG 116 0.5 587 O ARG 116 O ARG 116 0.6 588 CB ARG 116 CB ARG 116 1.1 589 CG ARG 116 CG ARG 116 1.4 590 CD ARG 116 CD ARG 116 0.6 591 NE ARG 116 NE ARG 116 1.3 592 CZ ARG 116 CZ ARG 116 0.4 593 NH1 ARG 116 NH1 ARG 116 2.1 594 NH2 ARG 116 NH2 ARG 116 2.1 595 N LEU 117 N LEU 117 0.9 596 CA LEU 117 CA LEU 117 0.7 597 C LEU 117 C LEU 117 0.7 598 O LEU 117 O LEU 117 0.7 599 CB LEU 117 CB LEU 117 0.7 600 CG LEU 117 CG LEU 117 0.5 601 CD1 LEU 117 CD1 LEU 117 0.5 602 CD2 LEU 117 CD2 LEU 117 0.7 603 N ALA 118 N ALA 118 0.8 604 CA ALA 118 CA ALA 118 0.9 605 C ALA 118 C ALA 118 0.9 606 O ALA 118 O ALA 118 0.9 607 CB ALA 118 CB ALA 118 1.1 608 N PRO 119 N PRO 119 0.7 609 CA PRO 119 CA PRO 119 0.6 610 C PRO 119 C PRO 119 0.6 611 O PRO 119 O PRO 119 0.6 612 CB PRO 119 CB PRO 119 0.3 613 CG PRO 119 CG PRO 119 0.1 614 CD PRO 119 CD PRO 119 0.2 615 N GLY 120 N GLY 120 0.6 616 CA GLY 120 CA GLY 120 0.6 617 C GLY 120 C GLY 120 0.6 618 O GLY 120 O GLY 120 0.9 619 N ALA 121 N ALA 121 0.1 620 CA ALA 121 CA ALA 121 0.2 621 C ALA 121 C ALA 121 0.1 622 O ALA 121 O ALA 121 0.3 623 CB ALA 121 CB ALA 121 0.5 624 N GLU 122 N GLU 122 0.4 625 CA GLU 122 CA GLU 122 0.3 626 C GLU 122 C GLU 122 0.2 627 O GLU 122 O GLU 122 0.2 628 CB GLU 122 CB GLU 122 0.3 629 CG GLU 122 CG GLU 122 0.6 630 CD GLU 122 CD GLU 122 0.4 631 OE1 GLU 122 OE1 GLU 122 1.1 632 OE2 GLU 122 OE2 GLU 122 0.6 633 N VAL 123 N VAL 123 0.8 634 CA VAL 123 CA VAL 123 0.5 635 C VAL 123 C VAL 123 0.5 636 O VAL 123 O VAL 123 0.5 637 CB VAL 123 CB VAL 123 0.3 638 CG1 VAL 123 CG1 VAL 123 0.5 639 CG2 VAL 123 CG2 VAL 123 0.4 640 N GLU 124 N GLU 124 0.3 641 CA GLU 124 CA GLU 124 0.5 642 C GLU 124 C GLU 124 0.4 643 O GLU 124 O GLU 124 0.5 644 CB GLU 124 CB GLU 124 0.5 645 CG GLU 124 CG GLU 124 1.2 646 CD GLU 124 CD GLU 124 0.3 647 OE1 GLU 124 OE1 GLU 124 0.5 648 OE2 GLU 124 OE2 GLU 124 1.7 649 N VAL 125 N VAL 125 0.3 650 CA VAL 125 CA VAL 125 0.2 651 C VAL 125 C VAL 125 0.2 652 O VAL 125 O VAL 125 0.2 653 CB VAL 125 CB VAL 125 0.3 654 CG1 VAL 125 CG1 VAL 125 0.8 655 CG2 VAL 125 CG2 VAL 125 0.4 656 N TRP 126 N TRP 126 0.2 657 CA TRP 126 CA TRP 126 0.2 658 C TRP 126 C TRP 126 0.2 659 O TRP 126 O TRP 126 0.2 660 CB TRP 126 CB TRP 126 0.2 661 CG TRP 126 CG TRP 126 0.2 662 CD1 TRP 126 CD1 TRP 126 0.3 663 CD2 TRP 126 CD2 TRP 126 0.2 664 NE1 TRP 126 NE1 TRP 126 0.3 665 CE2 TRP 126 CE2 TRP 126 0.2 666 CE3 TRP 126 CE3 TRP 126 0.2 667 CZ2 TRP 126 CZ2 TRP 126 0.1 668 CZ3 TRP 126 CZ3 TRP 126 0.3 669 CH2 TRP 126 CH2 TRP 126 0.2 670 N GLN 127 N GLN 127 0.3 671 CA GLN 127 CA GLN 127 0.3 672 C GLN 127 C GLN 127 0.5 673 O GLN 127 O GLN 127 0.6 674 CB GLN 127 CB GLN 127 0.3 675 CG GLN 127 CG GLN 127 0.4 676 CD GLN 127 CD GLN 127 0.3 677 OE1 GLN 127 NE2 GLN 127 0.9 678 NE2 GLN 127 OE1 GLN 127 0.9 679 N ILE 128 N ILE 128 0.3 680 CA ILE 128 CA ILE 128 0.4 681 C ILE 128 C ILE 128 0.4 682 O ILE 128 O ILE 128 0.3 683 CB ILE 128 CB ILE 128 0.3 684 CG1 ILE 128 CG1 ILE 128 0.3 685 CG2 ILE 128 CG2 ILE 128 0.5 686 CD1 ILE 128 CD1 ILE 128 0.9 687 N LEU 129 N LEU 129 0.4 688 CA LEU 129 CA LEU 129 0.2 689 C LEU 129 C LEU 129 0.3 690 O LEU 129 O LEU 129 0.4 691 CB LEU 129 CB LEU 129 0.3 692 CG LEU 129 CG LEU 129 0.3 693 CD1 LEU 129 CD1 LEU 129 0.4 694 CD2 LEU 129 CD2 LEU 129 0.5 695 N ASP 130 N ASP 130 0.1 696 CA ASP 130 CA ASP 130 0.3 697 C ASP 130 C ASP 130 0.3 698 O ASP 130 O ASP 130 0.6 699 CB ASP 130 CB ASP 130 0.9 700 CG ASP 130 CG ASP 130 1.0 701 OD1 ASP 130 OD2 ASP 130 2.4 702 OD2 ASP 130 OD2 ASP 130 0.6 703 N ARG 131 N ARG 131 0.3 704 CA ARG 131 CA ARG 131 0.5 705 C ARG 131 C ARG 131 0.3 706 O ARG 131 O ARG 131 0.3 707 CB ARG 131 CB ARG 131 0.7 708 CG ARG 131 CG ARG 131 1.0 709 CD ARG 131 CD ARG 131 1.2 710 NE ARG 131 NE ARG 131 1.3 711 CZ ARG 131 CZ ARG 131 1.5 712 NH1 ARG 131 NH1 ARG 131 1.0 713 NH2 ARG 131 NH2 ARG 131 3.1 714 N TYR 132 N TYR 132 0.5 715 CA TYR 132 CA TYR 132 0.7 716 C TYR 132 C TYR 132 0.5 717 O TYR 132 O TYR 132 0.3 718 CB TYR 132 CB TYR 132 1.0 719 CG TYR 132 CG TYR 132 0.6 720 CD1 TYR 132 CD2 TYR 132 0.6 721 CD2 TYR 132 CD1 TYR 132 0.7 722 CE1 TYR 132 CE2 TYR 132 0.3 723 CE2 TYR 132 CE1 TYR 132 0.7 724 CZ TYR 132 CZ TYR 132 0.4 725 OH TYR 132 OH TYR 132 0.8 726 N LYS 133 N LYS 133 0.5 727 CA LYS 133 CA LYS 133 0.5 728 C LYS 133 C LYS 133 0.5 729 O LYS 133 O LYS 133 0.6 730 CB LYS 133 CB LYS 133 0.6 731 CG LYS 133 CG LYS 133 0.7 732 CD LYS 133 CD LYS 133 0.8 733 CE LYS 133 CE LYS 133 0.8 734 NZ LYS 133 NZ LYS 133 1.1 735 N ILE 134 N ILE 134 0.5 736 CA ILE 134 CA ILE 134 0.6 737 C ILE 134 C ILE 134 0.4 738 O ILE 134 O ILE 134 0.6 739 CB ILE 134 CB ILE 134 0.7 740 CG1 ILE 134 CG1 ILE 134 0.6 741 CG2 ILE 134 CG2 ILE 134 1.0 742 CD1 ILE 134 CD1 ILE 134 0.8 743 N ALA 151 N LYS 47 0.3 744 CA ALA 151 CA LYS 47 0.4 745 C ALA 151 C LYS 47 0.3 746 O ALA 151 O LYS 47 0.3 747 CB ALA 151 CB LYS 47 0.6 748 N ALA 152 N ALA 48 0.4 749 CA ALA 152 CA ALA 48 0.4 750 C ALA 152 C ALA 48 0.3 751 O ALA 152 O ALA 48 0.3 752 CB ALA 152 CB ALA 48 0.8 753 N ALA 153 N ARG 49 0.2 754 CA ALA 153 CA ARG 49 0.1 755 C ALA 153 C ARG 49 0.3 756 O ALA 153 O ARG 49 0.9 757 CB ALA 153 CB ARG 49 0.4 758 N ALA 154 N ILE 50 0.3 759 CA ALA 154 CA ILE 50 0.4 760 C ALA 154 C ILE 50 0.5 761 O ALA 154 O ILE 50 0.7 762 CB ALA 154 CB ILE 50 0.5 763 N ALA 155 N VAL 51 0.4 764 CA ALA 155 CA VAL 51 0.3 765 C ALA 155 C VAL 51 0.3 766 O ALA 155 O VAL 51 0.3 767 CB ALA 155 CB VAL 51 0.4 768 N ALA 156 N ALA 52 0.6 769 CA ALA 156 CA ALA 52 0.7 770 C ALA 156 C ALA 52 0.5 771 O ALA 156 O ALA 52 0.7 772 CB ALA 156 CB ALA 52 0.9 For 93 residues matched to sequence: Correct assignments: 93 Wrong: 0 Percent correct: 100.00 Mean distance for 372 main-chain atoms: 0.47 A; RMSD: 0.53 A Mean distance for 346 side-chain atoms: 0.99 A; RMSD: 1.27 A For 6 residues not matched to sequence: Mean distance for 24 main-chain atoms: 0.41 A; RMSD: 0.45 A Mean distance for 30 side-chain atoms: 0.85 A; RMSD: 0.99 A For all 99 residues in model: Mean distance for 396 main-chain atoms: 0.47 A; RMSD: 0.52 A Mean distance for 376 side-chain atoms: 0.98 A; RMSD: 1.25 A Generating map from model Finding best overall B and increment Recovered map with 69699 elements covers 32.9% of the asymmetric unit CC of recovered map with resolve map: Overall: 0.65 In overlap region: 0.75 Radius used for map calculation: 2.58 A Overall pseudo B-factor added to input B-factors: -11.3 B-factor increment for each atom past CB: 10.3 Setting B values based on fit to map and setting b_overall=0 beta_b=0 Writing coordinates of resolve model to: resolve.pdb Adding 3 HA sites to PDB file Also writing coordinates (after placing in same au as the input model) to "resolve_compare.pdb" ------- BUILD CYCLE 2 -------- Total of 4020 locations of helices/strands randomly shifted and re-used Last random offset: 0.27195996 0.0678267851 0.0184461698 Reading in existing fragments file build cycle Read total of 540 fragments Reuse-chain: starting model-building with main-chain from input model with 772 atoms Using main-chain atoms without trimming to match density Done with starting model. Total of 545 fragments with 488 atoms placed. New number of fragments after reuse_chain: 545 Done with segment placement Total helix/strand locations included: 92 Skipped due to overlap with placed segments: 3417 Skipped due to overlap with other segments: 511 Single model to be created Model assembly cycle 1 Using all fragments this model assembly cycle Guess of number of copies of sequence in au: 1 Residues built and assigned to sequence with confidence > 95%: 104 Number of copies of molecule required: 1 Number of NCS copies expected: 1 Total number of chains used: 4 Mean gap length: 9 Defining 1 molecular center based on common center Summary of molecular assembly results: NCS copies: 1 Molecule: 1 Chain: 1 Link Mol Frag Start End N Overlap Length Radius Score 1 11 29 19 0 7.3 12.6 15.5 2 31 39 9 0 30.8 19.5 4.2 3 58 84 27 0 11.5 6.5 23.0 4 90 138 49 0 11.6 38.7 Total residues placed: 104 of 139 or 74% Residues built without side chains: 6 Total residues built: 110 or 79% Total score for this arrangement: 82.2 Build score = residues built + placed - 2* # of chains not assigned to sequence = 212. Residues built: 110 Residues placed (fitted side chains): 104 Match of sequence to side-chain density: --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 11 TYR 0.75 3.39 1.61 0.55 2.36 12 VAL 0.73 1.26 1.72 0.98 2.26 13 GLU 0.70 1.84 1.96 0.68 3.20 14 ALA 0.67 1.20 1.93 1.93 1.93 15 GLY 0.34 1.08 16 GLU 0.50 0.52 1.03 -0.07 2.01 17 LEU 0.84 2.15 2.17 1.71 2.65 18 LYS 0.31 -0.86 0.27 -0.11 1.10 19 GLU 0.65 1.51 1.06 0.16 2.01 20 GLY 0.78 3.71 21 SER 0.63 0.49 2.35 1.67 3.04 22 TYR 0.58 2.05 2.08 1.29 2.61 23 VAL 0.58 0.59 0.99 -0.09 2.51 24 VAL 0.56 0.49 1.40 -0.01 2.47 25 ILE 0.72 1.36 2.32 0.47 3.12 26 ASP 0.58 0.64 3.07 1.88 4.51 27 GLY 0.50 2.04 28 GLU 0.32 -0.70 0.72 -0.50 1.48 29 PRO 0.71 2.74 2.16 1.41 2.62 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 31 ARG 0.45 0.46 1.07 0.16 1.93 32 VAL 0.50 0.19 1.47 0.99 1.97 33 VAL 0.82 1.72 2.02 1.57 2.31 34 GLU 0.51 0.54 1.04 0.04 2.04 35 ILE 0.67 1.10 1.00 0.13 2.20 36 GLU 0.47 0.30 0.80 0.09 1.94 37 LYS 0.58 1.07 1.26 0.13 1.90 38 SER 0.63 0.51 2.81 2.14 3.48 39 LYS 0.52 0.63 1.80 1.59 2.10 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 58 GLY 0.74 3.51 59 GLY 0.18 0.10 60 LYS 0.65 1.59 1.21 0.39 2.11 61 ARG 0.61 1.84 1.60 -0.05 2.97 62 THR 0.76 1.46 2.26 1.16 3.20 63 LEU 0.63 0.97 1.05 -0.82 3.17 64 SER 0.69 0.86 1.58 0.73 2.43 65 LEU 0.64 1.01 1.78 0.49 2.77 66 PRO 0.84 3.57 2.87 2.25 3.22 67 VAL 0.57 0.53 1.59 0.33 3.04 68 ASP 0.72 1.46 2.50 1.87 3.91 69 ALA 0.56 0.58 1.75 1.75 1.75 70 GLN 0.62 1.30 1.34 0.71 2.42 71 VAL 0.68 1.03 1.31 -0.03 2.56 72 GLU 0.56 0.86 1.22 0.13 2.10 73 VAL 0.60 0.68 1.04 0.42 1.82 74 PRO 0.41 0.91 1.41 0.21 2.17 75 ILE 0.69 1.21 0.66 -0.30 1.34 76 ILE 0.83 1.93 0.42 -0.96 2.03 77 GLU 0.51 0.57 0.69 0.06 2.29 78 LYS 0.65 1.57 1.31 0.41 1.95 79 PHE 0.65 2.20 2.07 1.38 2.72 80 THR 0.71 1.22 1.81 1.33 2.63 81 ALA 0.68 1.29 1.75 1.75 1.75 82 GLN 0.51 0.57 1.49 0.62 2.12 83 ILE 0.58 0.62 -0.28 -1.11 1.34 TRUNCATED AT CB 84 LEU 0.74 1.58 1.89 1.28 3.03 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 90 VAL 0.57 0.53 1.57 0.82 2.50 91 ILE 0.77 1.61 1.99 0.47 3.11 92 GLN 0.60 1.18 1.41 -0.21 3.25 93 LEU 0.81 1.97 2.10 1.87 2.26 94 MET 0.53 0.43 2.36 1.50 3.43 95 ASP 0.57 0.59 1.96 0.98 3.23 96 MET 0.42 -0.36 1.72 0.47 5.11 97 ARG 0.68 2.41 1.84 0.37 2.84 98 ASP 0.70 1.34 2.10 1.27 3.11 99 TYR 0.64 2.51 1.32 -0.41 2.54 100 LYS 0.43 -0.01 0.68 -0.22 1.74 101 THR 0.57 0.50 1.81 1.60 2.04 102 ILE 0.77 1.62 0.74 -0.74 1.90 103 GLU 0.66 1.54 1.47 0.00 2.24 104 VAL 0.73 1.31 1.93 1.56 2.60 105 PRO 0.80 3.31 2.46 1.59 3.01 106 MET 0.72 1.70 3.64 0.61 9.78 107 LYS 0.49 0.43 1.09 -0.18 2.25 108 TYR 0.31 0.04 1.00 -1.25 2.65 109 VAL 0.85 1.85 2.40 1.99 3.08 110 GLU 0.59 1.06 1.15 0.20 2.58 111 GLU 0.48 0.37 0.75 0.18 1.59 112 GLU 0.33 -0.63 0.47 0.16 0.95 113 ALA 0.65 1.12 2.05 2.05 2.05 114 LYS 0.42 -0.08 0.94 0.45 1.79 115 GLY 0.45 1.77 116 ARG 0.47 0.56 0.73 -0.08 1.59 117 LEU 0.71 1.44 1.73 1.04 2.30 118 ALA 0.58 0.68 1.70 1.70 1.70 119 PRO 0.77 3.15 1.94 0.91 2.71 120 GLY 0.46 1.82 121 ALA 0.63 0.99 1.81 1.81 1.81 122 GLU 0.60 1.18 1.26 -0.10 2.75 123 VAL 0.68 1.04 1.71 0.46 2.70 124 GLU 0.57 0.96 1.33 0.05 2.46 125 VAL 0.74 1.32 1.98 1.25 2.72 126 TRP 0.80 4.56 2.34 1.58 2.76 127 GLN 0.72 1.98 2.25 0.84 2.85 128 ILE 0.77 1.63 1.76 0.91 2.51 129 LEU 0.77 1.77 1.55 0.77 2.05 130 ASP 0.60 0.75 1.18 0.85 1.67 131 ARG 0.47 0.63 1.31 -0.79 2.49 132 TYR 0.70 3.00 2.00 1.44 2.52 133 LYS 0.59 1.14 1.77 0.62 3.10 134 ILE 0.66 1.05 1.98 0.52 2.74 135 ILE 0.71 1.31 1.78 0.87 2.80 136 ARG 0.49 0.79 0.70 -0.45 1.58 137 VAL 0.78 1.54 1.52 0.65 2.34 138 LYS 0.63 1.39 1.24 0.05 2.08 CC Z-SCORE RHO-AVG N MEAN: 0.62 1.25 1.58 104 Comparison of resolve model and input model: ----RESOLVE model----- -----Input model---- DIST (A) 1 N TYR 11 N TYR 11 0.4 2 CA TYR 11 CA TYR 11 0.6 3 C TYR 11 C TYR 11 0.6 4 O TYR 11 O TYR 11 0.6 5 CB TYR 11 CB TYR 11 0.7 6 CG TYR 11 CG TYR 11 0.6 7 CD1 TYR 11 CD2 TYR 11 0.6 8 CD2 TYR 11 CD1 TYR 11 0.7 9 CE1 TYR 11 CE2 TYR 11 0.6 10 CE2 TYR 11 CE1 TYR 11 0.7 11 CZ TYR 11 CZ TYR 11 0.6 12 OH TYR 11 OH TYR 11 0.7 13 N VAL 12 N VAL 12 0.7 14 CA VAL 12 CA VAL 12 0.7 15 C VAL 12 C VAL 12 0.7 16 O VAL 12 O VAL 12 0.9 17 CB VAL 12 CB VAL 12 0.7 18 CG1 VAL 12 CG1 VAL 12 2.6 19 CG2 VAL 12 CG2 VAL 12 2.6 20 N GLU 13 N GLU 13 0.4 21 CA GLU 13 CA GLU 13 0.4 22 C GLU 13 C GLU 13 0.3 23 O GLU 13 O GLU 13 0.3 24 CB GLU 13 CB GLU 13 0.5 25 CG GLU 13 CG GLU 13 0.6 26 CD GLU 13 CD GLU 13 0.8 27 OE1 GLU 13 OE1 GLU 13 1.1 28 OE2 GLU 13 OE2 GLU 13 1.5 29 N ALA 14 N ALA 14 0.2 30 CA ALA 14 CA ALA 14 0.4 31 C ALA 14 C ALA 14 0.4 32 O ALA 14 O ALA 14 0.5 33 CB ALA 14 CB ALA 14 0.6 34 N GLY 15 N GLY 15 0.2 35 CA GLY 15 CA GLY 15 0.4 36 C GLY 15 C GLY 15 0.4 37 O GLY 15 O GLY 15 0.8 38 N GLU 16 N GLU 16 0.2 39 CA GLU 16 CA GLU 16 0.3 40 C GLU 16 C GLU 16 0.4 41 O GLU 16 O GLU 16 0.6 42 CB GLU 16 CB GLU 16 0.5 43 CG GLU 16 CG GLU 16 0.2 44 CD GLU 16 CD GLU 16 0.3 45 OE1 GLU 16 OE2 GLU 16 0.9 46 OE2 GLU 16 OE1 GLU 16 0.7 47 N LEU 17 N LEU 17 0.3 48 CA LEU 17 CA LEU 17 0.4 49 C LEU 17 C LEU 17 0.5 50 O LEU 17 O LEU 17 0.5 51 CB LEU 17 CB LEU 17 0.3 52 CG LEU 17 CG LEU 17 0.4 53 CD1 LEU 17 CD1 LEU 17 0.5 54 CD2 LEU 17 CD2 LEU 17 0.4 55 N LYS 18 N LYS 18 0.6 56 CA LYS 18 CA LYS 18 0.5 57 C LYS 18 C LYS 18 0.3 58 O LYS 18 O LYS 18 0.6 59 CB LYS 18 CB LYS 18 0.9 60 CG LYS 18 CG LYS 18 1.1 61 CD LYS 18 CD LYS 18 0.9 62 CE LYS 18 CE LYS 18 0.4 63 NZ LYS 18 NZ LYS 18 0.7 64 N GLU 19 N GLU 19 0.3 65 CA GLU 19 CA GLU 19 0.2 66 C GLU 19 C GLU 19 0.3 67 O GLU 19 O GLU 19 0.3 68 CB GLU 19 CB GLU 19 0.4 69 CG GLU 19 CG GLU 19 0.3 70 CD GLU 19 CD GLU 19 0.6 71 OE1 GLU 19 OE1 GLU 19 1.0 72 OE2 GLU 19 OE2 GLU 19 0.5 73 N GLY 20 N GLY 20 0.2 74 CA GLY 20 CA GLY 20 0.2 75 C GLY 20 C GLY 20 0.2 76 O GLY 20 O GLY 20 0.2 77 N SER 21 N SER 21 0.3 78 CA SER 21 CA SER 21 0.3 79 C SER 21 C SER 21 0.3 80 O SER 21 O SER 21 0.3 81 CB SER 21 CB SER 21 0.6 82 OG SER 21 OG SER 21 0.5 83 N TYR 22 N TYR 22 1.2 84 CA TYR 22 CA TYR 22 0.5 85 C TYR 22 C TYR 22 0.4 86 O TYR 22 O TYR 22 0.6 87 CB TYR 22 CB TYR 22 0.8 88 CG TYR 22 CG TYR 22 0.7 89 CD1 TYR 22 CD1 TYR 22 0.9 90 CD2 TYR 22 CD2 TYR 22 0.6 91 CE1 TYR 22 CE1 TYR 22 1.0 92 CE2 TYR 22 CE2 TYR 22 0.6 93 CZ TYR 22 CZ TYR 22 0.7 94 OH TYR 22 OH TYR 22 0.7 95 N VAL 23 N VAL 23 0.5 96 CA VAL 23 CA VAL 23 0.9 97 C VAL 23 C VAL 23 0.8 98 O VAL 23 O VAL 23 0.8 99 CB VAL 23 CB VAL 23 1.2 100 CG1 VAL 23 CG1 VAL 23 3.3 101 CG2 VAL 23 CG2 VAL 23 2.4 102 N VAL 24 N VAL 24 0.6 103 CA VAL 24 CA VAL 24 0.4 104 C VAL 24 C VAL 24 0.3 105 O VAL 24 O VAL 24 0.4 106 CB VAL 24 CB VAL 24 0.6 107 CG1 VAL 24 CG1 VAL 24 0.6 108 CG2 VAL 24 CG2 VAL 24 1.0 109 N ILE 25 N ILE 25 0.5 110 CA ILE 25 CA ILE 25 0.6 111 C ILE 25 C ILE 25 0.5 112 O ILE 25 O ILE 25 0.5 113 CB ILE 25 CB ILE 25 0.7 114 CG1 ILE 25 CG1 ILE 25 0.5 115 CG2 ILE 25 CG2 ILE 25 0.9 116 CD1 ILE 25 CD1 ILE 25 0.4 117 N ASP 26 N ASP 26 0.6 118 CA ASP 26 CA ASP 26 0.7 119 C ASP 26 C ASP 26 0.8 120 O ASP 26 O ASP 26 0.8 121 CB ASP 26 CB ASP 26 0.5 122 CG ASP 26 CG ASP 26 0.7 123 OD1 ASP 26 OD1 ASP 26 1.0 124 OD2 ASP 26 OD2 ASP 26 0.8 125 N GLY 27 N GLY 27 0.8 126 CA GLY 27 CA GLY 27 1.0 127 C GLY 27 C GLY 27 1.0 128 O GLY 27 O GLY 27 1.1 129 N GLU 28 N GLU 28 0.8 130 CA GLU 28 CA GLU 28 0.9 131 C GLU 28 C GLU 28 0.7 132 O GLU 28 O GLU 28 0.6 133 CB GLU 28 CB GLU 28 1.1 134 CG GLU 28 CG GLU 28 2.6 135 CD GLU 28 CD GLU 28 1.1 136 OE1 GLU 28 OE1 GLU 28 1.8 137 OE2 GLU 28 OE1 GLU 28 1.2 138 N PRO 29 N PRO 29 0.7 139 CA PRO 29 CA PRO 29 0.5 140 C PRO 29 C PRO 29 0.6 141 O PRO 29 O PRO 29 0.8 142 CB PRO 29 CB PRO 29 0.6 143 CG PRO 29 CG PRO 29 0.9 144 CD PRO 29 CD PRO 29 0.8 145 N ARG 31 N ARG 31 0.5 146 CA ARG 31 CA ARG 31 0.6 147 C ARG 31 C ARG 31 0.3 148 O ARG 31 O ARG 31 0.5 149 CB ARG 31 CB ARG 31 0.8 150 CG ARG 31 CG ARG 31 0.9 151 CD ARG 31 CD ARG 31 1.2 152 NE ARG 31 NE ARG 31 1.3 153 CZ ARG 31 CZ ARG 31 1.5 154 NH1 ARG 31 NH1 ARG 31 3.7 155 NH2 ARG 31 NH2 ARG 31 1.4 156 N VAL 32 N VAL 32 0.8 157 CA VAL 32 CA VAL 32 0.7 158 C VAL 32 C VAL 32 0.6 159 O VAL 32 O VAL 32 0.9 160 CB VAL 32 CB VAL 32 1.0 161 CG1 VAL 32 CG1 VAL 32 1.8 162 CG2 VAL 32 CG2 VAL 32 2.8 163 N VAL 33 N VAL 33 0.4 164 CA VAL 33 CA VAL 33 0.2 165 C VAL 33 C VAL 33 0.4 166 O VAL 33 O VAL 33 0.7 167 CB VAL 33 CB VAL 33 0.1 168 CG1 VAL 33 CG1 VAL 33 0.2 169 CG2 VAL 33 CG2 VAL 33 0.4 170 N GLU 34 N GLU 34 0.6 171 CA GLU 34 CA GLU 34 0.3 172 C GLU 34 C GLU 34 0.4 173 O GLU 34 O GLU 34 0.9 174 CB GLU 34 CB GLU 34 0.5 175 CG GLU 34 CG GLU 34 1.9 176 CD GLU 34 CD GLU 34 1.5 177 OE1 GLU 34 OE1 GLU 34 0.8 178 OE2 GLU 34 OE1 GLU 34 1.4 179 N ILE 35 N ILE 35 0.2 180 CA ILE 35 CA ILE 35 0.3 181 C ILE 35 C ILE 35 0.4 182 O ILE 35 O ILE 35 0.5 183 CB ILE 35 CB ILE 35 0.5 184 CG1 ILE 35 CG1 ILE 35 0.6 185 CG2 ILE 35 CG2 ILE 35 1.0 186 CD1 ILE 35 CD1 ILE 35 2.0 187 N GLU 36 N GLU 36 0.6 188 CA GLU 36 CA GLU 36 0.7 189 C GLU 36 O GLU 36 0.6 190 O GLU 36 O GLU 36 0.7 191 CB GLU 36 CB GLU 36 0.6 192 CG GLU 36 CG GLU 36 1.6 193 CD GLU 36 CD GLU 36 1.5 194 OE1 GLU 36 OE1 GLU 36 1.1 195 OE2 GLU 36 OE1 GLU 36 1.5 196 N LYS 37 N LYS 37 0.7 197 CA LYS 37 CA LYS 37 0.7 198 C LYS 37 C LYS 37 0.5 199 O LYS 37 O LYS 37 0.5 200 CB LYS 37 CB LYS 37 1.1 201 CG LYS 37 CG LYS 37 1.5 202 CD LYS 37 CD LYS 37 1.4 203 CE LYS 37 CE LYS 37 1.3 204 NZ LYS 37 NZ LYS 37 1.4 205 N SER 38 N SER 38 0.6 206 CA SER 38 CA SER 38 0.6 207 C SER 38 C SER 38 0.5 208 O SER 38 O SER 38 1.1 209 CB SER 38 CB SER 38 0.7 210 OG SER 38 OG SER 38 0.7 211 N LYS 39 N LYS 39 1.0 212 CA LYS 39 CA LYS 39 0.7 213 C LYS 39 C LYS 39 0.5 214 O LYS 39 O LYS 39 0.5 215 CB LYS 39 CB LYS 39 0.9 216 CG LYS 39 CG LYS 39 0.8 217 CD LYS 39 CD LYS 39 1.3 218 CE LYS 39 CE LYS 39 1.0 219 NZ LYS 39 NZ LYS 39 0.5 220 N GLY 58 N GLY 58 0.5 221 CA GLY 58 CA GLY 58 0.7 222 C GLY 58 C GLY 58 0.5 223 O GLY 58 O GLY 58 0.3 224 N GLY 59 N GLY 59 0.6 225 CA GLY 59 CA GLY 59 0.4 226 C GLY 59 C GLY 59 0.3 227 O GLY 59 O GLY 59 0.6 228 N LYS 60 N LYS 60 0.5 229 CA LYS 60 CA LYS 60 0.3 230 C LYS 60 C LYS 60 0.2 231 O LYS 60 O LYS 60 0.4 232 CB LYS 60 CB LYS 60 0.4 233 CG LYS 60 CG LYS 60 0.3 234 CD LYS 60 CD LYS 60 0.6 235 CE LYS 60 CE LYS 60 0.7 236 NZ LYS 60 NZ LYS 60 0.8 237 N ARG 61 N ARG 61 0.4 238 CA ARG 61 CA ARG 61 0.4 239 C ARG 61 C ARG 61 0.4 240 O ARG 61 O ARG 61 0.8 241 CB ARG 61 CB ARG 61 0.5 242 CG ARG 61 CG ARG 61 0.5 243 CD ARG 61 CD ARG 61 0.6 244 NE ARG 61 NE ARG 61 0.9 245 CZ ARG 61 CZ ARG 61 1.2 246 NH1 ARG 61 NH1 ARG 61 2.2 247 NH2 ARG 61 NH2 ARG 61 1.4 248 N THR 62 N THR 62 0.5 249 CA THR 62 CA THR 62 0.3 250 C THR 62 C THR 62 0.3 251 O THR 62 O THR 62 0.3 252 CB THR 62 CB THR 62 0.3 253 OG1 THR 62 OG1 THR 62 0.5 254 CG2 THR 62 CG2 THR 62 0.8 255 N LEU 63 N LEU 63 0.2 256 CA LEU 63 CA LEU 63 0.5 257 C LEU 63 C LEU 63 0.6 258 O LEU 63 O LEU 63 0.9 259 CB LEU 63 CB LEU 63 0.7 260 CG LEU 63 CG LEU 63 1.0 261 CD1 LEU 63 CD1 LEU 63 1.1 262 CD2 LEU 63 CD2 LEU 63 1.9 263 N SER 64 N SER 64 0.3 264 CA SER 64 CA SER 64 0.4 265 C SER 64 C SER 64 0.2 266 O SER 64 O SER 64 0.2 267 CB SER 64 CB SER 64 0.4 268 OG SER 64 OG SER 64 1.6 269 N LEU 65 N LEU 65 0.5 270 CA LEU 65 CA LEU 65 0.3 271 C LEU 65 C LEU 65 0.3 272 O LEU 65 O LEU 65 0.4 273 CB LEU 65 CB LEU 65 0.9 274 CG LEU 65 CG LEU 65 1.0 275 CD1 LEU 65 CD1 LEU 65 2.6 276 CD2 LEU 65 CD2 LEU 65 2.3 277 N PRO 66 N PRO 66 0.1 278 CA PRO 66 CA PRO 66 0.2 279 C PRO 66 C PRO 66 0.1 280 O PRO 66 O PRO 66 0.1 281 CB PRO 66 CB PRO 66 0.4 282 CG PRO 66 CG PRO 66 0.4 283 CD PRO 66 CD PRO 66 0.1 284 N VAL 67 N VAL 67 0.6 285 CA VAL 67 CA VAL 67 0.6 286 C VAL 67 C VAL 67 0.5 287 O VAL 67 O VAL 67 0.6 288 CB VAL 67 CB VAL 67 0.7 289 CG1 VAL 67 CG1 VAL 67 2.0 290 CG2 VAL 67 CG2 VAL 67 3.1 291 N ASP 68 N ASP 68 0.2 292 CA ASP 68 CA ASP 68 0.3 293 C ASP 68 C ASP 68 0.3 294 O ASP 68 O ASP 68 0.4 295 CB ASP 68 CB ASP 68 0.5 296 CG ASP 68 CG ASP 68 0.6 297 OD1 ASP 68 OD1 ASP 68 0.5 298 OD2 ASP 68 OD2 ASP 68 1.1 299 N ALA 69 N ALA 69 0.3 300 CA ALA 69 CA ALA 69 0.4 301 C ALA 69 C ALA 69 0.3 302 O ALA 69 O ALA 69 0.7 303 CB ALA 69 CB ALA 69 0.6 304 N GLN 70 N GLN 70 0.4 305 CA GLN 70 CA GLN 70 0.3 306 C GLN 70 C GLN 70 0.3 307 O GLN 70 O GLN 70 0.9 308 CB GLN 70 CB GLN 70 0.8 309 CG GLN 70 CG GLN 70 1.4 310 CD GLN 70 CD GLN 70 0.6 311 OE1 GLN 70 OE1 GLN 70 0.6 312 NE2 GLN 70 NE2 GLN 70 0.2 313 N VAL 71 N VAL 71 0.5 314 CA VAL 71 CA VAL 71 0.7 315 C VAL 71 C VAL 71 0.7 316 O VAL 71 O VAL 71 1.0 317 CB VAL 71 CB VAL 71 1.0 318 CG1 VAL 71 CG1 VAL 71 2.3 319 CG2 VAL 71 CG2 VAL 71 2.2 320 N GLU 72 N GLU 72 0.6 321 CA GLU 72 CA GLU 72 0.7 322 C GLU 72 C GLU 72 0.5 323 O GLU 72 O GLU 72 0.5 324 CB GLU 72 CB GLU 72 0.9 325 CG GLU 72 CG GLU 72 1.4 326 CD GLU 72 CD GLU 72 0.9 327 OE1 GLU 72 OE1 GLU 72 1.8 328 OE2 GLU 72 OE2 GLU 72 1.4 329 N VAL 73 N VAL 73 0.8 330 CA VAL 73 CA VAL 73 0.7 331 C VAL 73 C VAL 73 0.7 332 O VAL 73 O VAL 73 0.8 333 CB VAL 73 CB VAL 73 1.0 334 CG1 VAL 73 CG1 VAL 73 0.9 335 CG2 VAL 73 CG2 VAL 73 1.2 336 N PRO 74 N PRO 74 1.1 337 CA PRO 74 CA PRO 74 0.8 338 C PRO 74 C PRO 74 0.7 339 O PRO 74 O PRO 74 1.3 340 CB PRO 74 CB PRO 74 1.6 341 CG PRO 74 CG PRO 74 2.0 342 CD PRO 74 CD PRO 74 1.8 343 N ILE 75 N ILE 75 0.5 344 CA ILE 75 CA ILE 75 0.2 345 C ILE 75 C ILE 75 0.1 346 O ILE 75 O ILE 75 0.2 347 CB ILE 75 CB ILE 75 1.2 348 CG1 ILE 75 CG1 ILE 75 0.8 349 CG2 ILE 75 CG2 ILE 75 3.6 350 CD1 ILE 75 CD1 ILE 75 2.1 351 N ILE 76 N ILE 76 0.2 352 CA ILE 76 CA ILE 76 0.2 353 C ILE 76 C ILE 76 0.3 354 O ILE 76 O ILE 76 0.6 355 CB ILE 76 CB ILE 76 1.3 356 CG1 ILE 76 CG1 ILE 76 1.3 357 CG2 ILE 76 CG2 ILE 76 3.1 358 CD1 ILE 76 CD1 ILE 76 1.5 359 N GLU 77 N GLU 77 0.1 360 CA GLU 77 CA GLU 77 0.2 361 C GLU 77 C GLU 77 0.2 362 O GLU 77 O GLU 77 0.1 363 CB GLU 77 CB GLU 77 0.3 364 CG GLU 77 CG GLU 77 0.9 365 CD GLU 77 CD GLU 77 1.1 366 OE1 GLU 77 OE1 GLU 77 0.8 367 OE2 GLU 77 OE1 GLU 77 1.4 368 N LYS 78 N LYS 78 0.4 369 CA LYS 78 CA LYS 78 0.4 370 C LYS 78 C LYS 78 0.4 371 O LYS 78 O LYS 78 0.3 372 CB LYS 78 CB LYS 78 0.5 373 CG LYS 78 CG LYS 78 0.7 374 CD LYS 78 CD LYS 78 0.5 375 CE LYS 78 CE LYS 78 0.8 376 NZ LYS 78 NZ LYS 78 1.4 377 N PHE 79 N PHE 79 0.7 378 CA PHE 79 CA PHE 79 0.8 379 C PHE 79 C PHE 79 0.7 380 O PHE 79 O PHE 79 0.5 381 CB PHE 79 CB PHE 79 0.8 382 CG PHE 79 CG PHE 79 0.6 383 CD1 PHE 79 CD1 PHE 79 0.6 384 CD2 PHE 79 CD2 PHE 79 0.5 385 CE1 PHE 79 CE1 PHE 79 0.6 386 CE2 PHE 79 CE2 PHE 79 0.4 387 CZ PHE 79 CZ PHE 79 0.6 388 N THR 80 N THR 80 0.7 389 CA THR 80 CA THR 80 0.5 390 C THR 80 C THR 80 0.5 391 O THR 80 O THR 80 0.6 392 CB THR 80 CB THR 80 0.5 393 OG1 THR 80 OG1 THR 80 0.6 394 CG2 THR 80 CG2 THR 80 0.3 395 N ALA 81 N ALA 81 0.5 396 CA ALA 81 CA ALA 81 0.6 397 C ALA 81 C ALA 81 0.5 398 O ALA 81 O ALA 81 0.5 399 CB ALA 81 CB ALA 81 0.6 400 N GLN 82 N GLN 82 0.6 401 CA GLN 82 CA GLN 82 0.7 402 C GLN 82 C GLN 82 0.4 403 O GLN 82 O GLN 82 0.5 404 CB GLN 82 CB GLN 82 0.9 405 CG GLN 82 CG GLN 82 0.9 406 CD GLN 82 CD GLN 82 0.8 407 OE1 GLN 82 NE2 GLN 82 1.1 408 NE2 GLN 82 OE1 GLN 82 1.1 409 N ILE 83 N ILE 83 0.6 410 CA ILE 83 CA ILE 83 0.5 411 C ILE 83 C ILE 83 0.4 412 O ILE 83 O ILE 83 0.6 413 CB ILE 83 CB ILE 83 1.6 414 N LEU 84 N LEU 84 0.3 415 CA LEU 84 CA LEU 84 0.4 416 C LEU 84 C LEU 84 0.4 417 O LEU 84 O LEU 84 0.3 418 CB LEU 84 CB LEU 84 0.6 419 CG LEU 84 CG LEU 84 0.3 420 CD1 LEU 84 CD1 LEU 84 0.3 421 CD2 LEU 84 CD2 LEU 84 0.6 422 N VAL 90 N VAL 90 0.7 423 CA VAL 90 CA VAL 90 0.5 424 C VAL 90 C VAL 90 0.5 425 O VAL 90 O VAL 90 0.6 426 CB VAL 90 CB VAL 90 0.7 427 CG1 VAL 90 CG1 VAL 90 0.8 428 CG2 VAL 90 CG2 VAL 90 0.7 429 N ILE 91 N ILE 91 0.5 430 CA ILE 91 CA ILE 91 0.5 431 C ILE 91 C ILE 91 0.5 432 O ILE 91 O ILE 91 0.4 433 CB ILE 91 CB ILE 91 0.4 434 CG1 ILE 91 CG1 ILE 91 0.2 435 CG2 ILE 91 CG2 ILE 91 0.7 436 CD1 ILE 91 CD1 ILE 91 2.5 437 N GLN 92 N GLN 92 0.3 438 CA GLN 92 CA GLN 92 0.4 439 C GLN 92 C GLN 92 0.5 440 O GLN 92 O GLN 92 0.5 441 CB GLN 92 CB GLN 92 0.5 442 CG GLN 92 CG GLN 92 0.8 443 CD GLN 92 CD GLN 92 1.1 444 OE1 GLN 92 NE2 GLN 92 0.9 445 NE2 GLN 92 NE2 GLN 92 1.6 446 N LEU 93 N LEU 93 0.5 447 CA LEU 93 CA LEU 93 0.6 448 C LEU 93 C LEU 93 0.4 449 O LEU 93 O LEU 93 0.2 450 CB LEU 93 CB LEU 93 0.8 451 CG LEU 93 CG LEU 93 0.8 452 CD1 LEU 93 CD1 LEU 93 2.2 453 CD2 LEU 93 CD2 LEU 93 2.9 454 N MET 94 N MET 94 0.6 455 CA MET 94 CA MET 94 0.6 456 C MET 94 C MET 94 0.6 457 O MET 94 O MET 94 0.8 458 CB MET 94 CB MET 94 0.8 459 CG MET 94 CG MET 94 0.9 460 SD MET 94 SD MET 94 1.5 461 CE MET 94 CE MET 94 1.7 462 N ASP 95 N ASP 95 0.4 463 CA ASP 95 CA ASP 95 0.5 464 C ASP 95 C ASP 95 0.5 465 O ASP 95 O ASP 95 0.5 466 CB ASP 95 CB ASP 95 0.8 467 CG ASP 95 CG ASP 95 0.4 468 OD1 ASP 95 OD1 ASP 95 1.0 469 OD2 ASP 95 OD2 ASP 95 1.1 470 N MET 96 N MET 96 0.6 471 CA MET 96 CA MET 96 0.8 472 C MET 96 C MET 96 0.6 473 O MET 96 O MET 96 0.9 474 CB MET 96 CB MET 96 1.3 475 CG MET 96 CG MET 96 1.7 476 SD MET 96 SD MET 96 1.8 477 CE MET 96 CE MET 96 2.2 478 N ARG 97 N ARG 97 0.4 479 CA ARG 97 CA ARG 97 0.4 480 C ARG 97 C ARG 97 0.4 481 O ARG 97 O ARG 97 0.4 482 CB ARG 97 CB ARG 97 0.5 483 CG ARG 97 CG ARG 97 0.5 484 CD ARG 97 CD ARG 97 0.4 485 NE ARG 97 NE ARG 97 0.5 486 CZ ARG 97 CZ ARG 97 0.5 487 NH1 ARG 97 NH1 ARG 97 1.2 488 NH2 ARG 97 NH2 ARG 97 0.5 489 N ASP 98 N ASP 98 0.2 490 CA ASP 98 CA ASP 98 0.4 491 C ASP 98 C ASP 98 0.2 492 O ASP 98 O ASP 98 0.2 493 CB ASP 98 CB ASP 98 0.6 494 CG ASP 98 CG ASP 98 0.7 495 OD1 ASP 98 OD1 ASP 98 0.7 496 OD2 ASP 98 OD2 ASP 98 1.1 497 N TYR 99 N TYR 99 0.3 498 CA TYR 99 CA TYR 99 0.3 499 C TYR 99 C TYR 99 0.4 500 O TYR 99 O TYR 99 0.5 501 CB TYR 99 CB TYR 99 0.4 502 CG TYR 99 CG TYR 99 0.6 503 CD1 TYR 99 CD2 TYR 99 0.7 504 CD2 TYR 99 CD1 TYR 99 0.9 505 CE1 TYR 99 CE2 TYR 99 1.2 506 CE2 TYR 99 CE1 TYR 99 1.2 507 CZ TYR 99 CZ TYR 99 1.3 508 OH TYR 99 OH TYR 99 1.8 509 N LYS 100 N LYS 100 0.5 510 CA LYS 100 CA LYS 100 0.5 511 C LYS 100 C LYS 100 0.2 512 O LYS 100 O LYS 100 0.2 513 CB LYS 100 CB LYS 100 0.7 514 CG LYS 100 CG LYS 100 0.7 515 CD LYS 100 CD LYS 100 1.1 516 CE LYS 100 CE LYS 100 1.2 517 NZ LYS 100 NZ LYS 100 2.6 518 N THR 101 N THR 101 0.2 519 CA THR 101 CA THR 101 0.3 520 C THR 101 C THR 101 0.2 521 O THR 101 O THR 101 0.4 522 CB THR 101 CB THR 101 0.7 523 OG1 THR 101 OG1 THR 101 0.8 524 CG2 THR 101 CG2 THR 101 0.8 525 N ILE 102 N ILE 102 0.2 526 CA ILE 102 CA ILE 102 0.2 527 C ILE 102 C ILE 102 0.1 528 O ILE 102 O ILE 102 0.1 529 CB ILE 102 CB ILE 102 0.9 530 CG1 ILE 102 CG1 ILE 102 1.6 531 CG2 ILE 102 CG2 ILE 102 2.9 532 CD1 ILE 102 CD1 ILE 102 1.3 533 N GLU 103 N GLU 103 0.2 534 CA GLU 103 CA GLU 103 0.2 535 C GLU 103 C GLU 103 0.2 536 O GLU 103 O GLU 103 0.2 537 CB GLU 103 CB GLU 103 0.5 538 CG GLU 103 CG GLU 103 0.7 539 CD GLU 103 CD GLU 103 0.7 540 OE1 GLU 103 OE1 GLU 103 1.3 541 OE2 GLU 103 OE1 GLU 103 1.1 542 N VAL 104 N VAL 104 0.5 543 CA VAL 104 CA VAL 104 0.4 544 C VAL 104 C VAL 104 0.3 545 O VAL 104 O VAL 104 0.4 546 CB VAL 104 CB VAL 104 0.4 547 CG1 VAL 104 CG1 VAL 104 0.5 548 CG2 VAL 104 CG2 VAL 104 0.4 549 N PRO 105 N PRO 105 0.3 550 CA PRO 105 CA PRO 105 0.4 551 C PRO 105 C PRO 105 0.4 552 O PRO 105 O PRO 105 0.5 553 CB PRO 105 CB PRO 105 0.6 554 CG PRO 105 CG PRO 105 0.8 555 CD PRO 105 CD PRO 105 0.4 556 N MET 106 N MET 106 0.4 557 CA MET 106 CA MET 106 0.4 558 C MET 106 C MET 106 0.3 559 O MET 106 O MET 106 0.3 560 CB MET 106 CB MET 106 0.5 561 CG MET 106 CG MET 106 2.0 562 SD MET 106 SD MET 106 0.3 563 CE MET 106 CE MET 106 2.9 564 N LYS 107 N LYS 107 0.6 565 CA LYS 107 CA LYS 107 0.4 566 C LYS 107 C LYS 107 0.3 567 O LYS 107 O LYS 107 0.3 568 CB LYS 107 CB LYS 107 0.3 569 CG LYS 107 CG LYS 107 0.5 570 CD LYS 107 CD LYS 107 0.5 571 CE LYS 107 CE LYS 107 0.8 572 NZ LYS 107 NZ LYS 107 1.3 573 N TYR 108 N TYR 108 0.4 574 CA TYR 108 CA TYR 108 0.6 575 C TYR 108 C TYR 108 0.5 576 O TYR 108 O TYR 108 0.6 577 CB TYR 108 CB TYR 108 0.8 578 CG TYR 108 CG TYR 108 0.6 579 CD1 TYR 108 CD1 TYR 108 1.1 580 CD2 TYR 108 CD1 TYR 108 1.8 581 CE1 TYR 108 CE1 TYR 108 1.3 582 CE2 TYR 108 CE1 TYR 108 1.6 583 CZ TYR 108 CZ TYR 108 0.4 584 OH TYR 108 OH TYR 108 0.4 585 N VAL 109 N VAL 109 0.5 586 CA VAL 109 CA VAL 109 0.5 587 C VAL 109 C VAL 109 0.6 588 O VAL 109 O VAL 109 0.9 589 CB VAL 109 CB VAL 109 0.4 590 CG1 VAL 109 CG1 VAL 109 0.5 591 CG2 VAL 109 CG2 VAL 109 0.2 592 N GLU 110 N GLU 110 0.5 593 CA GLU 110 CA GLU 110 0.5 594 C GLU 110 C GLU 110 0.3 595 O GLU 110 O GLU 110 0.3 596 CB GLU 110 CB GLU 110 0.8 597 CG GLU 110 CG GLU 110 1.2 598 CD GLU 110 CD GLU 110 0.7 599 OE1 GLU 110 OE1 GLU 110 1.2 600 OE2 GLU 110 OE2 GLU 110 1.1 601 N GLU 111 N GLU 111 0.1 602 CA GLU 111 CA GLU 111 0.3 603 C GLU 111 C GLU 111 0.2 604 O GLU 111 O GLU 111 0.6 605 CB GLU 111 CB GLU 111 1.0 606 CG GLU 111 CG GLU 111 2.4 607 CD GLU 111 CD GLU 111 0.9 608 OE1 GLU 111 OE2 GLU 111 0.7 609 OE2 GLU 111 OE1 GLU 111 1.6 610 N GLU 112 N GLU 112 0.6 611 CA GLU 112 CA GLU 112 0.6 612 C GLU 112 C GLU 112 0.2 613 O GLU 112 O GLU 112 0.7 614 CB GLU 112 CB GLU 112 0.9 615 CG GLU 112 CG GLU 112 2.4 616 CD GLU 112 CD GLU 112 4.2 617 OE1 GLU 112 OE2 GLU 112 4.1 618 OE2 GLU 112 OE2 GLU 112 6.1 619 N ALA 113 N ALA 113 1.6 620 CA ALA 113 CA ALA 113 0.7 621 C ALA 113 C ALA 113 0.3 622 O ALA 113 O ALA 113 0.1 623 CB ALA 113 CB ALA 113 0.9 624 N LYS 114 N LYS 114 0.6 625 CA LYS 114 CA LYS 114 0.6 626 C LYS 114 C LYS 114 0.2 627 O LYS 114 O LYS 114 0.2 628 CB LYS 114 CB LYS 114 1.0 629 CG LYS 114 CG LYS 114 1.2 630 CD LYS 114 CD LYS 114 1.3 631 CE LYS 114 CE LYS 114 0.9 632 NZ LYS 114 NZ LYS 114 1.6 633 N GLY 115 N GLY 115 0.3 634 CA GLY 115 CA GLY 115 0.5 635 C GLY 115 C GLY 115 0.6 636 O GLY 115 O GLY 115 1.1 637 N ARG 116 N ARG 116 0.4 638 CA ARG 116 CA ARG 116 0.7 639 C ARG 116 C ARG 116 0.5 640 O ARG 116 O ARG 116 0.6 641 CB ARG 116 CB ARG 116 1.1 642 CG ARG 116 CG ARG 116 1.4 643 CD ARG 116 CD ARG 116 0.6 644 NE ARG 116 NE ARG 116 1.3 645 CZ ARG 116 CZ ARG 116 0.4 646 NH1 ARG 116 NH1 ARG 116 2.1 647 NH2 ARG 116 NH2 ARG 116 2.1 648 N LEU 117 N LEU 117 0.9 649 CA LEU 117 CA LEU 117 0.7 650 C LEU 117 C LEU 117 0.7 651 O LEU 117 O LEU 117 0.7 652 CB LEU 117 CB LEU 117 0.7 653 CG LEU 117 CG LEU 117 0.5 654 CD1 LEU 117 CD1 LEU 117 0.5 655 CD2 LEU 117 CD2 LEU 117 0.7 656 N ALA 118 N ALA 118 0.8 657 CA ALA 118 CA ALA 118 0.9 658 C ALA 118 C ALA 118 0.9 659 O ALA 118 O ALA 118 0.9 660 CB ALA 118 CB ALA 118 1.1 661 N PRO 119 N PRO 119 0.7 662 CA PRO 119 CA PRO 119 0.6 663 C PRO 119 C PRO 119 0.6 664 O PRO 119 O PRO 119 0.6 665 CB PRO 119 CB PRO 119 0.3 666 CG PRO 119 CG PRO 119 0.1 667 CD PRO 119 CD PRO 119 0.2 668 N GLY 120 N GLY 120 0.6 669 CA GLY 120 CA GLY 120 0.6 670 C GLY 120 C GLY 120 0.6 671 O GLY 120 O GLY 120 0.9 672 N ALA 121 N ALA 121 0.1 673 CA ALA 121 CA ALA 121 0.2 674 C ALA 121 C ALA 121 0.1 675 O ALA 121 O ALA 121 0.3 676 CB ALA 121 CB ALA 121 0.5 677 N GLU 122 N GLU 122 0.4 678 CA GLU 122 CA GLU 122 0.3 679 C GLU 122 C GLU 122 0.2 680 O GLU 122 O GLU 122 0.2 681 CB GLU 122 CB GLU 122 0.3 682 CG GLU 122 CG GLU 122 0.6 683 CD GLU 122 CD GLU 122 0.4 684 OE1 GLU 122 OE1 GLU 122 1.1 685 OE2 GLU 122 OE2 GLU 122 0.6 686 N VAL 123 N VAL 123 0.8 687 CA VAL 123 CA VAL 123 0.5 688 C VAL 123 C VAL 123 0.5 689 O VAL 123 O VAL 123 0.5 690 CB VAL 123 CB VAL 123 0.3 691 CG1 VAL 123 CG1 VAL 123 0.5 692 CG2 VAL 123 CG2 VAL 123 0.4 693 N GLU 124 N GLU 124 0.3 694 CA GLU 124 CA GLU 124 0.5 695 C GLU 124 C GLU 124 0.4 696 O GLU 124 O GLU 124 0.5 697 CB GLU 124 CB GLU 124 0.5 698 CG GLU 124 CG GLU 124 1.2 699 CD GLU 124 CD GLU 124 0.3 700 OE1 GLU 124 OE1 GLU 124 0.5 701 OE2 GLU 124 OE2 GLU 124 1.7 702 N VAL 125 N VAL 125 0.3 703 CA VAL 125 CA VAL 125 0.2 704 C VAL 125 C VAL 125 0.2 705 O VAL 125 O VAL 125 0.2 706 CB VAL 125 CB VAL 125 0.3 707 CG1 VAL 125 CG1 VAL 125 0.8 708 CG2 VAL 125 CG2 VAL 125 0.4 709 N TRP 126 N TRP 126 0.2 710 CA TRP 126 CA TRP 126 0.2 711 C TRP 126 C TRP 126 0.2 712 O TRP 126 O TRP 126 0.2 713 CB TRP 126 CB TRP 126 0.2 714 CG TRP 126 CG TRP 126 0.2 715 CD1 TRP 126 CD1 TRP 126 0.3 716 CD2 TRP 126 CD2 TRP 126 0.2 717 NE1 TRP 126 NE1 TRP 126 0.3 718 CE2 TRP 126 CE2 TRP 126 0.2 719 CE3 TRP 126 CE3 TRP 126 0.2 720 CZ2 TRP 126 CZ2 TRP 126 0.1 721 CZ3 TRP 126 CZ3 TRP 126 0.3 722 CH2 TRP 126 CH2 TRP 126 0.2 723 N GLN 127 N GLN 127 0.3 724 CA GLN 127 CA GLN 127 0.3 725 C GLN 127 C GLN 127 0.5 726 O GLN 127 O GLN 127 0.6 727 CB GLN 127 CB GLN 127 0.3 728 CG GLN 127 CG GLN 127 0.4 729 CD GLN 127 CD GLN 127 0.3 730 OE1 GLN 127 NE2 GLN 127 0.9 731 NE2 GLN 127 OE1 GLN 127 0.9 732 N ILE 128 N ILE 128 0.3 733 CA ILE 128 CA ILE 128 0.4 734 C ILE 128 C ILE 128 0.4 735 O ILE 128 O ILE 128 0.3 736 CB ILE 128 CB ILE 128 0.3 737 CG1 ILE 128 CG1 ILE 128 0.3 738 CG2 ILE 128 CG2 ILE 128 0.5 739 CD1 ILE 128 CD1 ILE 128 0.9 740 N LEU 129 N LEU 129 0.4 741 CA LEU 129 CA LEU 129 0.2 742 C LEU 129 C LEU 129 0.3 743 O LEU 129 O LEU 129 0.4 744 CB LEU 129 CB LEU 129 0.3 745 CG LEU 129 CG LEU 129 0.3 746 CD1 LEU 129 CD1 LEU 129 0.4 747 CD2 LEU 129 CD2 LEU 129 0.5 748 N ASP 130 N ASP 130 0.1 749 CA ASP 130 CA ASP 130 0.3 750 C ASP 130 C ASP 130 0.3 751 O ASP 130 O ASP 130 0.6 752 CB ASP 130 CB ASP 130 0.9 753 CG ASP 130 CG ASP 130 1.0 754 OD1 ASP 130 OD2 ASP 130 2.4 755 OD2 ASP 130 OD2 ASP 130 0.6 756 N ARG 131 N ARG 131 0.3 757 CA ARG 131 CA ARG 131 0.5 758 C ARG 131 C ARG 131 0.3 759 O ARG 131 O ARG 131 0.3 760 CB ARG 131 CB ARG 131 0.7 761 CG ARG 131 CG ARG 131 1.0 762 CD ARG 131 CD ARG 131 1.2 763 NE ARG 131 NE ARG 131 1.3 764 CZ ARG 131 CZ ARG 131 1.5 765 NH1 ARG 131 NH1 ARG 131 1.0 766 NH2 ARG 131 NH2 ARG 131 3.1 767 N TYR 132 N TYR 132 0.5 768 CA TYR 132 CA TYR 132 0.7 769 C TYR 132 C TYR 132 0.5 770 O TYR 132 O TYR 132 0.3 771 CB TYR 132 CB TYR 132 1.0 772 CG TYR 132 CG TYR 132 0.6 773 CD1 TYR 132 CD2 TYR 132 0.6 774 CD2 TYR 132 CD1 TYR 132 0.7 775 CE1 TYR 132 CE2 TYR 132 0.3 776 CE2 TYR 132 CE1 TYR 132 0.7 777 CZ TYR 132 CZ TYR 132 0.4 778 OH TYR 132 OH TYR 132 0.8 779 N LYS 133 N LYS 133 0.5 780 CA LYS 133 CA LYS 133 0.5 781 C LYS 133 C LYS 133 0.5 782 O LYS 133 O LYS 133 0.6 783 CB LYS 133 CB LYS 133 0.6 784 CG LYS 133 CG LYS 133 0.7 785 CD LYS 133 CD LYS 133 0.8 786 CE LYS 133 CE LYS 133 0.8 787 NZ LYS 133 NZ LYS 133 1.1 788 N ILE 134 N ILE 134 0.5 789 CA ILE 134 CA ILE 134 0.6 790 C ILE 134 C ILE 134 0.4 791 O ILE 134 O ILE 134 0.6 792 CB ILE 134 CB ILE 134 0.7 793 CG1 ILE 134 CG1 ILE 134 0.6 794 CG2 ILE 134 CG2 ILE 134 1.0 795 CD1 ILE 134 CD1 ILE 134 0.8 796 N ILE 135 N ILE 135 0.7 797 CA ILE 135 CA ILE 135 0.7 798 C ILE 135 C ILE 135 0.6 799 O ILE 135 O ILE 135 0.5 800 CB ILE 135 CB ILE 135 0.7 801 CG1 ILE 135 CG1 ILE 135 0.8 802 CG2 ILE 135 CG2 ILE 135 0.5 803 CD1 ILE 135 CD1 ILE 135 0.8 804 N ARG 136 N ARG 136 0.7 805 CA ARG 136 CA ARG 136 0.6 806 C ARG 136 C ARG 136 0.7 807 O ARG 136 O ARG 136 1.0 808 CB ARG 136 CB ARG 136 0.8 809 CG ARG 136 CG ARG 136 1.0 810 CD ARG 136 CD ARG 136 1.0 811 NE ARG 136 NE ARG 136 3.5 812 CZ ARG 136 CZ ARG 136 5.2 813 NH1 ARG 136 NH1 ARG 136 5.8 814 NH2 ARG 136 NH2 ARG 136 7.2 815 N VAL 137 N VAL 137 0.5 816 CA VAL 137 CA VAL 137 0.4 817 C VAL 137 C VAL 137 0.5 818 O VAL 137 O VAL 137 1.0 819 CB VAL 137 CB VAL 137 0.9 820 CG1 VAL 137 CG1 VAL 137 0.8 821 CG2 VAL 137 CG2 VAL 137 1.3 822 N LYS 138 N LYS 138 0.6 823 CA LYS 138 CA LYS 138 1.0 824 C LYS 138 C LYS 138 3.5 825 O LYS 138 O LYS 138 5.2 826 CB LYS 138 CB LYS 138 1.5 827 CG LYS 138 CG LYS 138 4.1 828 CD LYS 138 CD LYS 138 5.8 829 CE LYS 138 CE LYS 138 8.7 830 NZ LYS 138 NZ LYS 78 9.7 831 N ALA 151 N LYS 47 0.3 832 CA ALA 151 CA LYS 47 0.4 833 C ALA 151 C LYS 47 0.3 834 O ALA 151 O LYS 47 0.3 835 CB ALA 151 CB LYS 47 0.6 836 N ALA 152 N ALA 48 0.4 837 CA ALA 152 CA ALA 48 0.4 838 C ALA 152 C ALA 48 0.3 839 O ALA 152 O ALA 48 0.3 840 CB ALA 152 CB ALA 48 0.8 841 N ALA 153 N ARG 49 0.2 842 CA ALA 153 CA ARG 49 0.1 843 C ALA 153 C ARG 49 0.3 844 O ALA 153 O ARG 49 0.9 845 CB ALA 153 CB ARG 49 0.4 846 N ALA 154 N ILE 50 0.3 847 CA ALA 154 CA ILE 50 0.4 848 C ALA 154 C ILE 50 0.5 849 O ALA 154 O ILE 50 0.7 850 CB ALA 154 CB ILE 50 0.5 851 N ALA 155 N VAL 51 0.4 852 CA ALA 155 CA VAL 51 0.3 853 C ALA 155 C VAL 51 0.3 854 O ALA 155 O VAL 51 0.3 855 CB ALA 155 CB VAL 51 0.4 856 N ALA 156 N ALA 52 0.6 857 CA ALA 156 CA ALA 52 0.7 858 C ALA 156 C ALA 52 0.5 859 O ALA 156 O ALA 52 0.7 860 CB ALA 156 CB ALA 52 0.9 For 104 residues matched to sequence: Correct assignments: 104 Wrong: 0 Percent correct: 100.00 Mean distance for 416 main-chain atoms: 0.50 A; RMSD: 0.62 A Mean distance for 386 side-chain atoms: 1.10 A; RMSD: 1.53 A For 6 residues not matched to sequence: Mean distance for 24 main-chain atoms: 0.41 A; RMSD: 0.45 A Mean distance for 34 side-chain atoms: 0.78 A; RMSD: 0.99 A For all 110 residues in model: Mean distance for 440 main-chain atoms: 0.50 A; RMSD: 0.61 A Mean distance for 420 side-chain atoms: 1.07 A; RMSD: 1.49 A Generating map from model Finding best overall B and increment Recovered map with 75287 elements covers 35.6% of the asymmetric unit CC of recovered map with resolve map: Overall: 0.68 In overlap region: 0.75 Radius used for map calculation: 2.58 A Overall pseudo B-factor added to input B-factors: -11.0 B-factor increment for each atom past CB: 10.1 Setting B values based on fit to map and setting b_overall=0 beta_b=0 Writing coordinates of resolve model to: resolve.pdb Adding 3 HA sites to PDB file Also writing coordinates (after placing in same au as the input model) to "resolve_compare.pdb" ------- BUILD CYCLE 3 -------- Total of 4020 locations of helices/strands randomly shifted and re-used Last random offset: 0.443951011 0.0678267851 0.0301117692 Reading in existing fragments file build cycle Read total of 591 fragments Reuse-chain: starting model-building with main-chain from input model with 860 atoms Using main-chain atoms without trimming to match density Done with starting model. Total of 596 fragments with 543 atoms placed. New number of fragments after reuse_chain: 596 Done with segment placement Total helix/strand locations included: 62 Skipped due to overlap with placed segments: 3737 Skipped due to overlap with other segments: 221 Single model to be created Model assembly cycle 1 Using all fragments this model assembly cycle Guess of number of copies of sequence in au: 1 Residues built and assigned to sequence with confidence > 95%: 104 Number of copies of molecule required: 1 Number of NCS copies expected: 1 Total number of chains used: 4 Mean gap length: 9 Defining 1 molecular center based on common center Summary of molecular assembly results: NCS copies: 1 Molecule: 1 Chain: 1 Link Mol Frag Start End N Overlap Length Radius Score 1 11 29 19 0 7.3 12.6 15.5 2 31 39 9 0 30.8 19.5 4.2 3 58 84 27 0 11.5 6.5 23.0 4 90 138 49 0 11.6 38.7 Total residues placed: 104 of 139 or 74% Residues built without side chains: 6 Total residues built: 110 or 79% Total score for this arrangement: 82.2 Build score = residues built + placed - 2* # of chains not assigned to sequence = 212. This build was no better than previous best... skipping it. ------- BUILD CYCLE 4 -------- Total of 4020 locations of helices/strands randomly shifted and re-used Last random offset: -0.410007954 0.0678267851 -0.0278095212 Reading in existing fragments file build cycle Read total of 628 fragments Reuse-chain: starting model-building with main-chain from input model with 860 atoms Using main-chain atoms without trimming to match density Done with starting model. Total of 633 fragments with 543 atoms placed. New number of fragments after reuse_chain: 633 Done with segment placement Total helix/strand locations included: 58 Skipped due to overlap with placed segments: 3731 Skipped due to overlap with other segments: 231 Single model to be created Model assembly cycle 1 Using all fragments this model assembly cycle Guess of number of copies of sequence in au: 1 Residues built and assigned to sequence with confidence > 95%: 108 Number of copies of molecule required: 1 Number of NCS copies expected: 1 Total number of chains used: 4 Mean gap length: 8 Defining 1 molecular center based on common center Summary of molecular assembly results: NCS copies: 1 Molecule: 1 Chain: 1 Link Mol Frag Start End N Overlap Length Radius Score 1 11 29 19 0 7.3 13.3 15.3 2 31 39 9 0 30.8 20.1 3.8 3 58 86 29 0 7.5 5.3 25.3 4 88 138 51 0 11.1 40.6 Total residues placed: 108 of 139 or 77% Residues built without side chains: 6 Total residues built: 114 or 82% Total score for this arrangement: 85.9 Build score = residues built + placed - 2* # of chains not assigned to sequence = 220. Residues built: 114 Residues placed (fitted side chains): 108 Match of sequence to side-chain density: --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 11 TYR 0.75 3.35 1.62 0.55 2.42 12 VAL 0.73 1.21 1.72 0.98 2.25 13 GLU 0.70 1.84 1.98 0.61 3.20 14 ALA 0.67 1.24 1.84 1.84 1.84 15 GLY 0.34 1.04 16 GLU 0.50 0.51 1.03 -0.06 1.99 17 LEU 0.84 2.13 2.18 1.66 2.64 18 LYS 0.31 -0.88 0.27 -0.11 1.10 19 GLU 0.65 1.51 1.05 0.16 2.03 20 GLY 0.78 3.60 21 SER 0.63 0.48 2.33 1.66 3.01 22 TYR 0.58 2.03 2.10 1.31 2.62 23 VAL 0.58 0.55 0.98 -0.09 2.42 24 VAL 0.56 0.45 1.33 -0.15 2.40 25 ILE 0.72 1.32 2.28 0.51 2.89 26 ASP 0.58 0.62 3.06 1.79 4.48 27 GLY 0.50 1.98 28 GLU 0.32 -0.71 0.79 -0.39 1.58 29 PRO 0.71 2.77 2.18 1.45 2.65 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 31 ARG 0.45 0.46 1.06 0.19 1.93 32 VAL 0.50 0.16 1.44 0.98 1.89 33 VAL 0.82 1.66 2.01 1.55 2.30 34 GLU 0.51 0.54 1.09 0.04 2.08 35 ILE 0.67 1.07 1.00 0.14 2.20 36 GLU 0.47 0.30 0.80 0.09 1.95 37 LYS 0.58 1.07 1.26 0.11 1.92 38 SER 0.63 0.49 2.88 2.15 3.62 39 LYS 0.52 0.62 1.77 1.49 2.09 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 58 GLY 0.75 3.44 59 GLY 0.19 0.18 60 LYS 0.65 1.59 1.17 0.40 2.05 61 ARG 0.61 1.79 1.59 -0.08 2.96 62 THR 0.76 1.41 2.20 1.09 3.09 63 LEU 0.63 0.98 1.12 -0.82 3.27 64 SER 0.69 0.83 1.61 0.74 2.48 65 LEU 0.64 1.00 1.82 0.50 2.78 66 PRO 0.83 3.58 2.85 2.26 3.25 67 VAL 0.57 0.49 1.60 0.36 3.04 68 ASP 0.73 1.48 2.49 1.85 3.93 69 ALA 0.57 0.62 1.75 1.75 1.75 70 GLN 0.62 1.29 1.38 0.81 2.53 71 VAL 0.68 0.98 1.31 0.00 2.56 72 GLU 0.56 0.88 1.22 0.14 2.11 73 VAL 0.61 0.66 1.08 0.46 1.87 74 PRO 0.41 0.93 1.36 0.10 2.13 75 ILE 0.69 1.16 0.82 -0.36 1.92 76 ILE 0.83 1.88 1.79 0.59 2.94 77 GLU 0.51 0.56 0.69 0.06 2.31 78 LYS 0.65 1.57 1.30 0.40 1.96 79 PHE 0.65 2.21 2.07 1.40 2.69 80 THR 0.71 1.17 1.79 1.29 2.61 81 ALA 0.67 1.29 1.68 1.68 1.68 82 GLN 0.50 0.56 1.52 0.60 2.21 83 ILE 0.57 0.57 -0.27 -1.11 1.33 TRUNCATED AT CB 84 LEU 0.74 1.59 1.85 1.14 3.05 85 SER 0.70 0.85 2.91 2.00 3.82 86 VAL 0.81 1.59 2.33 1.89 2.85 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 88 GLY 0.55 2.26 89 ASP 0.41 -0.40 1.70 0.74 3.25 90 VAL 0.76 1.40 2.26 1.93 2.81 91 ILE 0.77 1.57 1.99 0.53 3.13 92 GLN 0.60 1.19 1.41 -0.21 3.25 93 LEU 0.81 1.95 2.08 1.89 2.23 94 MET 0.53 0.42 2.52 1.50 3.84 95 ASP 0.57 0.58 2.01 1.09 3.24 96 MET 0.42 -0.38 1.68 0.32 5.06 97 ARG 0.68 2.40 1.86 0.36 2.85 98 ASP 0.69 1.28 2.08 1.27 3.07 99 TYR 0.64 2.49 1.32 -0.45 2.53 100 LYS 0.43 -0.02 0.66 -0.22 1.76 101 THR 0.56 0.46 1.83 1.57 2.00 102 ILE 0.77 1.56 1.26 0.22 2.11 103 GLU 0.66 1.53 1.47 -0.01 2.24 104 VAL 0.73 1.25 1.92 1.51 2.64 105 PRO 0.80 3.35 2.48 1.55 3.09 106 MET 0.72 1.74 3.66 0.71 9.81 107 LYS 0.49 0.42 1.09 -0.18 2.23 108 TYR 0.32 0.07 1.00 -1.23 2.60 109 VAL 0.85 1.80 2.40 2.01 3.08 110 GLU 0.58 1.04 1.16 0.22 2.58 111 GLU 0.48 0.36 0.75 0.18 1.60 112 GLU 0.33 -0.64 0.46 0.16 0.89 113 ALA 0.66 1.18 2.05 2.05 2.05 114 LYS 0.42 -0.08 0.95 0.45 1.77 115 GLY 0.45 1.68 116 ARG 0.46 0.55 0.73 -0.14 1.57 117 LEU 0.71 1.44 1.71 1.02 2.30 118 ALA 0.58 0.72 1.65 1.65 1.65 119 PRO 0.78 3.24 1.94 0.92 2.71 120 GLY 0.48 1.83 121 ALA 0.64 1.05 1.82 1.82 1.82 122 GLU 0.60 1.18 1.29 0.02 2.71 123 VAL 0.68 1.01 1.75 0.47 2.70 124 GLU 0.58 0.99 1.36 0.06 2.64 125 VAL 0.74 1.27 2.01 1.32 2.72 126 TRP 0.80 4.56 2.31 1.60 2.69 127 GLN 0.72 1.99 2.26 0.84 2.83 128 ILE 0.78 1.61 1.74 0.94 2.45 129 LEU 0.77 1.76 1.54 0.81 2.05 130 ASP 0.60 0.74 1.19 0.86 1.66 131 ARG 0.47 0.60 1.32 -0.79 2.52 132 TYR 0.70 2.95 1.99 1.49 2.52 133 LYS 0.59 1.13 1.78 0.70 3.06 134 ILE 0.66 1.01 1.99 0.53 2.77 135 ILE 0.71 1.27 1.80 0.84 2.85 136 ARG 0.49 0.79 0.67 -0.46 1.52 137 VAL 0.78 1.49 1.54 0.65 2.42 138 LYS 0.63 1.39 1.25 0.05 2.08 CC Z-SCORE RHO-AVG N MEAN: 0.62 1.24 1.63 108 Comparison of resolve model and input model: ----RESOLVE model----- -----Input model---- DIST (A) 1 N TYR 11 N TYR 11 0.4 2 CA TYR 11 CA TYR 11 0.6 3 C TYR 11 C TYR 11 0.6 4 O TYR 11 O TYR 11 0.6 5 CB TYR 11 CB TYR 11 0.7 6 CG TYR 11 CG TYR 11 0.6 7 CD1 TYR 11 CD2 TYR 11 0.6 8 CD2 TYR 11 CD1 TYR 11 0.7 9 CE1 TYR 11 CE2 TYR 11 0.6 10 CE2 TYR 11 CE1 TYR 11 0.7 11 CZ TYR 11 CZ TYR 11 0.6 12 OH TYR 11 OH TYR 11 0.7 13 N VAL 12 N VAL 12 0.7 14 CA VAL 12 CA VAL 12 0.7 15 C VAL 12 C VAL 12 0.7 16 O VAL 12 O VAL 12 0.9 17 CB VAL 12 CB VAL 12 0.7 18 CG1 VAL 12 CG1 VAL 12 2.6 19 CG2 VAL 12 CG2 VAL 12 2.6 20 N GLU 13 N GLU 13 0.4 21 CA GLU 13 CA GLU 13 0.4 22 C GLU 13 C GLU 13 0.3 23 O GLU 13 O GLU 13 0.3 24 CB GLU 13 CB GLU 13 0.5 25 CG GLU 13 CG GLU 13 0.6 26 CD GLU 13 CD GLU 13 0.8 27 OE1 GLU 13 OE1 GLU 13 1.1 28 OE2 GLU 13 OE2 GLU 13 1.5 29 N ALA 14 N ALA 14 0.2 30 CA ALA 14 CA ALA 14 0.4 31 C ALA 14 C ALA 14 0.4 32 O ALA 14 O ALA 14 0.5 33 CB ALA 14 CB ALA 14 0.6 34 N GLY 15 N GLY 15 0.2 35 CA GLY 15 CA GLY 15 0.4 36 C GLY 15 C GLY 15 0.4 37 O GLY 15 O GLY 15 0.8 38 N GLU 16 N GLU 16 0.2 39 CA GLU 16 CA GLU 16 0.3 40 C GLU 16 C GLU 16 0.4 41 O GLU 16 O GLU 16 0.6 42 CB GLU 16 CB GLU 16 0.5 43 CG GLU 16 CG GLU 16 0.2 44 CD GLU 16 CD GLU 16 0.3 45 OE1 GLU 16 OE2 GLU 16 0.9 46 OE2 GLU 16 OE1 GLU 16 0.7 47 N LEU 17 N LEU 17 0.3 48 CA LEU 17 CA LEU 17 0.4 49 C LEU 17 C LEU 17 0.5 50 O LEU 17 O LEU 17 0.5 51 CB LEU 17 CB LEU 17 0.3 52 CG LEU 17 CG LEU 17 0.4 53 CD1 LEU 17 CD1 LEU 17 0.5 54 CD2 LEU 17 CD2 LEU 17 0.4 55 N LYS 18 N LYS 18 0.6 56 CA LYS 18 CA LYS 18 0.5 57 C LYS 18 C LYS 18 0.3 58 O LYS 18 O LYS 18 0.6 59 CB LYS 18 CB LYS 18 0.9 60 CG LYS 18 CG LYS 18 1.1 61 CD LYS 18 CD LYS 18 0.9 62 CE LYS 18 CE LYS 18 0.4 63 NZ LYS 18 NZ LYS 18 0.7 64 N GLU 19 N GLU 19 0.3 65 CA GLU 19 CA GLU 19 0.2 66 C GLU 19 C GLU 19 0.3 67 O GLU 19 O GLU 19 0.3 68 CB GLU 19 CB GLU 19 0.4 69 CG GLU 19 CG GLU 19 0.3 70 CD GLU 19 CD GLU 19 0.6 71 OE1 GLU 19 OE1 GLU 19 1.0 72 OE2 GLU 19 OE2 GLU 19 0.5 73 N GLY 20 N GLY 20 0.2 74 CA GLY 20 CA GLY 20 0.2 75 C GLY 20 C GLY 20 0.2 76 O GLY 20 O GLY 20 0.2 77 N SER 21 N SER 21 0.3 78 CA SER 21 CA SER 21 0.3 79 C SER 21 C SER 21 0.3 80 O SER 21 O SER 21 0.3 81 CB SER 21 CB SER 21 0.6 82 OG SER 21 OG SER 21 0.5 83 N TYR 22 N TYR 22 1.2 84 CA TYR 22 CA TYR 22 0.5 85 C TYR 22 C TYR 22 0.4 86 O TYR 22 O TYR 22 0.6 87 CB TYR 22 CB TYR 22 0.8 88 CG TYR 22 CG TYR 22 0.7 89 CD1 TYR 22 CD1 TYR 22 0.9 90 CD2 TYR 22 CD2 TYR 22 0.6 91 CE1 TYR 22 CE1 TYR 22 1.0 92 CE2 TYR 22 CE2 TYR 22 0.6 93 CZ TYR 22 CZ TYR 22 0.7 94 OH TYR 22 OH TYR 22 0.7 95 N VAL 23 N VAL 23 0.5 96 CA VAL 23 CA VAL 23 0.9 97 C VAL 23 C VAL 23 0.8 98 O VAL 23 O VAL 23 0.8 99 CB VAL 23 CB VAL 23 1.2 100 CG1 VAL 23 CG1 VAL 23 3.3 101 CG2 VAL 23 CG2 VAL 23 2.4 102 N VAL 24 N VAL 24 0.6 103 CA VAL 24 CA VAL 24 0.4 104 C VAL 24 C VAL 24 0.3 105 O VAL 24 O VAL 24 0.4 106 CB VAL 24 CB VAL 24 0.6 107 CG1 VAL 24 CG1 VAL 24 0.6 108 CG2 VAL 24 CG2 VAL 24 1.0 109 N ILE 25 N ILE 25 0.5 110 CA ILE 25 CA ILE 25 0.6 111 C ILE 25 C ILE 25 0.5 112 O ILE 25 O ILE 25 0.5 113 CB ILE 25 CB ILE 25 0.7 114 CG1 ILE 25 CG1 ILE 25 0.5 115 CG2 ILE 25 CG2 ILE 25 0.9 116 CD1 ILE 25 CD1 ILE 25 0.4 117 N ASP 26 N ASP 26 0.6 118 CA ASP 26 CA ASP 26 0.7 119 C ASP 26 C ASP 26 0.8 120 O ASP 26 O ASP 26 0.8 121 CB ASP 26 CB ASP 26 0.5 122 CG ASP 26 CG ASP 26 0.7 123 OD1 ASP 26 OD1 ASP 26 1.0 124 OD2 ASP 26 OD2 ASP 26 0.8 125 N GLY 27 N GLY 27 0.8 126 CA GLY 27 CA GLY 27 1.0 127 C GLY 27 C GLY 27 1.0 128 O GLY 27 O GLY 27 1.1 129 N GLU 28 N GLU 28 0.8 130 CA GLU 28 CA GLU 28 0.9 131 C GLU 28 C GLU 28 0.7 132 O GLU 28 O GLU 28 0.6 133 CB GLU 28 CB GLU 28 1.1 134 CG GLU 28 CG GLU 28 2.6 135 CD GLU 28 CD GLU 28 1.1 136 OE1 GLU 28 OE1 GLU 28 1.8 137 OE2 GLU 28 OE1 GLU 28 1.2 138 N PRO 29 N PRO 29 0.7 139 CA PRO 29 CA PRO 29 0.5 140 C PRO 29 C PRO 29 0.6 141 O PRO 29 O PRO 29 0.8 142 CB PRO 29 CB PRO 29 0.6 143 CG PRO 29 CG PRO 29 0.9 144 CD PRO 29 CD PRO 29 0.8 145 N ARG 31 N ARG 31 0.5 146 CA ARG 31 CA ARG 31 0.6 147 C ARG 31 C ARG 31 0.3 148 O ARG 31 O ARG 31 0.5 149 CB ARG 31 CB ARG 31 0.8 150 CG ARG 31 CG ARG 31 0.9 151 CD ARG 31 CD ARG 31 1.2 152 NE ARG 31 NE ARG 31 1.3 153 CZ ARG 31 CZ ARG 31 1.5 154 NH1 ARG 31 NH1 ARG 31 3.7 155 NH2 ARG 31 NH2 ARG 31 1.4 156 N VAL 32 N VAL 32 0.8 157 CA VAL 32 CA VAL 32 0.7 158 C VAL 32 C VAL 32 0.6 159 O VAL 32 O VAL 32 0.9 160 CB VAL 32 CB VAL 32 1.0 161 CG1 VAL 32 CG1 VAL 32 1.8 162 CG2 VAL 32 CG2 VAL 32 2.8 163 N VAL 33 N VAL 33 0.4 164 CA VAL 33 CA VAL 33 0.2 165 C VAL 33 C VAL 33 0.4 166 O VAL 33 O VAL 33 0.7 167 CB VAL 33 CB VAL 33 0.1 168 CG1 VAL 33 CG1 VAL 33 0.2 169 CG2 VAL 33 CG2 VAL 33 0.4 170 N GLU 34 N GLU 34 0.6 171 CA GLU 34 CA GLU 34 0.3 172 C GLU 34 C GLU 34 0.4 173 O GLU 34 O GLU 34 0.9 174 CB GLU 34 CB GLU 34 0.5 175 CG GLU 34 CG GLU 34 1.9 176 CD GLU 34 CD GLU 34 1.5 177 OE1 GLU 34 OE1 GLU 34 0.8 178 OE2 GLU 34 OE1 GLU 34 1.4 179 N ILE 35 N ILE 35 0.2 180 CA ILE 35 CA ILE 35 0.3 181 C ILE 35 C ILE 35 0.4 182 O ILE 35 O ILE 35 0.5 183 CB ILE 35 CB ILE 35 0.5 184 CG1 ILE 35 CG1 ILE 35 0.6 185 CG2 ILE 35 CG2 ILE 35 1.0 186 CD1 ILE 35 CD1 ILE 35 2.0 187 N GLU 36 N GLU 36 0.6 188 CA GLU 36 CA GLU 36 0.7 189 C GLU 36 O GLU 36 0.6 190 O GLU 36 O GLU 36 0.7 191 CB GLU 36 CB GLU 36 0.6 192 CG GLU 36 CG GLU 36 1.6 193 CD GLU 36 CD GLU 36 1.5 194 OE1 GLU 36 OE1 GLU 36 1.1 195 OE2 GLU 36 OE1 GLU 36 1.5 196 N LYS 37 N LYS 37 0.7 197 CA LYS 37 CA LYS 37 0.7 198 C LYS 37 C LYS 37 0.5 199 O LYS 37 O LYS 37 0.5 200 CB LYS 37 CB LYS 37 1.1 201 CG LYS 37 CG LYS 37 1.5 202 CD LYS 37 CD LYS 37 1.4 203 CE LYS 37 CE LYS 37 1.3 204 NZ LYS 37 NZ LYS 37 1.4 205 N SER 38 N SER 38 0.6 206 CA SER 38 CA SER 38 0.6 207 C SER 38 C SER 38 0.5 208 O SER 38 O SER 38 1.1 209 CB SER 38 CB SER 38 0.7 210 OG SER 38 OG SER 38 0.7 211 N LYS 39 N LYS 39 1.0 212 CA LYS 39 CA LYS 39 0.7 213 C LYS 39 C LYS 39 0.5 214 O LYS 39 O LYS 39 0.5 215 CB LYS 39 CB LYS 39 0.9 216 CG LYS 39 CG LYS 39 0.8 217 CD LYS 39 CD LYS 39 1.3 218 CE LYS 39 CE LYS 39 1.0 219 NZ LYS 39 NZ LYS 39 0.5 220 N GLY 58 N GLY 58 0.5 221 CA GLY 58 CA GLY 58 0.7 222 C GLY 58 C GLY 58 0.5 223 O GLY 58 O GLY 58 0.3 224 N GLY 59 N GLY 59 0.6 225 CA GLY 59 CA GLY 59 0.4 226 C GLY 59 C GLY 59 0.3 227 O GLY 59 O GLY 59 0.6 228 N LYS 60 N LYS 60 0.5 229 CA LYS 60 CA LYS 60 0.3 230 C LYS 60 C LYS 60 0.2 231 O LYS 60 O LYS 60 0.4 232 CB LYS 60 CB LYS 60 0.4 233 CG LYS 60 CG LYS 60 0.3 234 CD LYS 60 CD LYS 60 0.6 235 CE LYS 60 CE LYS 60 0.7 236 NZ LYS 60 NZ LYS 60 0.8 237 N ARG 61 N ARG 61 0.4 238 CA ARG 61 CA ARG 61 0.4 239 C ARG 61 C ARG 61 0.4 240 O ARG 61 O ARG 61 0.8 241 CB ARG 61 CB ARG 61 0.5 242 CG ARG 61 CG ARG 61 0.5 243 CD ARG 61 CD ARG 61 0.6 244 NE ARG 61 NE ARG 61 0.9 245 CZ ARG 61 CZ ARG 61 1.2 246 NH1 ARG 61 NH1 ARG 61 2.2 247 NH2 ARG 61 NH2 ARG 61 1.4 248 N THR 62 N THR 62 0.5 249 CA THR 62 CA THR 62 0.3 250 C THR 62 C THR 62 0.3 251 O THR 62 O THR 62 0.3 252 CB THR 62 CB THR 62 0.3 253 OG1 THR 62 OG1 THR 62 0.5 254 CG2 THR 62 CG2 THR 62 0.8 255 N LEU 63 N LEU 63 0.2 256 CA LEU 63 CA LEU 63 0.5 257 C LEU 63 C LEU 63 0.6 258 O LEU 63 O LEU 63 0.9 259 CB LEU 63 CB LEU 63 0.7 260 CG LEU 63 CG LEU 63 1.0 261 CD1 LEU 63 CD1 LEU 63 1.1 262 CD2 LEU 63 CD2 LEU 63 1.9 263 N SER 64 N SER 64 0.3 264 CA SER 64 CA SER 64 0.4 265 C SER 64 C SER 64 0.2 266 O SER 64 O SER 64 0.2 267 CB SER 64 CB SER 64 0.4 268 OG SER 64 OG SER 64 1.6 269 N LEU 65 N LEU 65 0.5 270 CA LEU 65 CA LEU 65 0.3 271 C LEU 65 C LEU 65 0.3 272 O LEU 65 O LEU 65 0.4 273 CB LEU 65 CB LEU 65 0.9 274 CG LEU 65 CG LEU 65 1.0 275 CD1 LEU 65 CD1 LEU 65 2.6 276 CD2 LEU 65 CD2 LEU 65 2.3 277 N PRO 66 N PRO 66 0.1 278 CA PRO 66 CA PRO 66 0.2 279 C PRO 66 C PRO 66 0.1 280 O PRO 66 O PRO 66 0.1 281 CB PRO 66 CB PRO 66 0.4 282 CG PRO 66 CG PRO 66 0.4 283 CD PRO 66 CD PRO 66 0.1 284 N VAL 67 N VAL 67 0.6 285 CA VAL 67 CA VAL 67 0.6 286 C VAL 67 C VAL 67 0.5 287 O VAL 67 O VAL 67 0.6 288 CB VAL 67 CB VAL 67 0.7 289 CG1 VAL 67 CG1 VAL 67 2.0 290 CG2 VAL 67 CG2 VAL 67 3.1 291 N ASP 68 N ASP 68 0.2 292 CA ASP 68 CA ASP 68 0.3 293 C ASP 68 C ASP 68 0.3 294 O ASP 68 O ASP 68 0.4 295 CB ASP 68 CB ASP 68 0.5 296 CG ASP 68 CG ASP 68 0.6 297 OD1 ASP 68 OD1 ASP 68 0.5 298 OD2 ASP 68 OD2 ASP 68 1.1 299 N ALA 69 N ALA 69 0.3 300 CA ALA 69 CA ALA 69 0.4 301 C ALA 69 C ALA 69 0.3 302 O ALA 69 O ALA 69 0.7 303 CB ALA 69 CB ALA 69 0.6 304 N GLN 70 N GLN 70 0.4 305 CA GLN 70 CA GLN 70 0.3 306 C GLN 70 C GLN 70 0.3 307 O GLN 70 O GLN 70 0.9 308 CB GLN 70 CB GLN 70 0.8 309 CG GLN 70 CG GLN 70 1.4 310 CD GLN 70 CD GLN 70 0.6 311 OE1 GLN 70 OE1 GLN 70 0.6 312 NE2 GLN 70 NE2 GLN 70 0.2 313 N VAL 71 N VAL 71 0.5 314 CA VAL 71 CA VAL 71 0.7 315 C VAL 71 C VAL 71 0.7 316 O VAL 71 O VAL 71 1.0 317 CB VAL 71 CB VAL 71 1.0 318 CG1 VAL 71 CG1 VAL 71 2.3 319 CG2 VAL 71 CG2 VAL 71 2.2 320 N GLU 72 N GLU 72 0.6 321 CA GLU 72 CA GLU 72 0.7 322 C GLU 72 C GLU 72 0.5 323 O GLU 72 O GLU 72 0.5 324 CB GLU 72 CB GLU 72 0.9 325 CG GLU 72 CG GLU 72 1.4 326 CD GLU 72 CD GLU 72 0.9 327 OE1 GLU 72 OE1 GLU 72 1.8 328 OE2 GLU 72 OE2 GLU 72 1.4 329 N VAL 73 N VAL 73 0.8 330 CA VAL 73 CA VAL 73 0.7 331 C VAL 73 C VAL 73 0.7 332 O VAL 73 O VAL 73 0.8 333 CB VAL 73 CB VAL 73 1.0 334 CG1 VAL 73 CG1 VAL 73 0.9 335 CG2 VAL 73 CG2 VAL 73 1.2 336 N PRO 74 N PRO 74 1.1 337 CA PRO 74 CA PRO 74 0.8 338 C PRO 74 C PRO 74 0.7 339 O PRO 74 O PRO 74 1.3 340 CB PRO 74 CB PRO 74 1.6 341 CG PRO 74 CG PRO 74 2.0 342 CD PRO 74 CD PRO 74 1.8 343 N ILE 75 N ILE 75 0.5 344 CA ILE 75 CA ILE 75 0.2 345 C ILE 75 C ILE 75 0.1 346 O ILE 75 O ILE 75 0.2 347 CB ILE 75 CB ILE 75 0.7 348 CG1 ILE 75 CG1 ILE 75 1.1 349 CG2 ILE 75 CG2 ILE 75 0.7 350 CD1 ILE 75 CD1 ILE 75 1.2 351 N ILE 76 N ILE 76 0.2 352 CA ILE 76 CA ILE 76 0.2 353 C ILE 76 C ILE 76 0.3 354 O ILE 76 O ILE 76 0.6 355 CB ILE 76 CB ILE 76 0.4 356 CG1 ILE 76 CG1 ILE 76 0.5 357 CG2 ILE 76 CG2 ILE 76 0.5 358 CD1 ILE 76 CD1 ILE 76 1.0 359 N GLU 77 N GLU 77 0.1 360 CA GLU 77 CA GLU 77 0.2 361 C GLU 77 C GLU 77 0.2 362 O GLU 77 O GLU 77 0.1 363 CB GLU 77 CB GLU 77 0.3 364 CG GLU 77 CG GLU 77 0.9 365 CD GLU 77 CD GLU 77 1.1 366 OE1 GLU 77 OE1 GLU 77 0.8 367 OE2 GLU 77 OE1 GLU 77 1.4 368 N LYS 78 N LYS 78 0.4 369 CA LYS 78 CA LYS 78 0.4 370 C LYS 78 C LYS 78 0.4 371 O LYS 78 O LYS 78 0.3 372 CB LYS 78 CB LYS 78 0.5 373 CG LYS 78 CG LYS 78 0.7 374 CD LYS 78 CD LYS 78 0.5 375 CE LYS 78 CE LYS 78 0.8 376 NZ LYS 78 NZ LYS 78 1.4 377 N PHE 79 N PHE 79 0.7 378 CA PHE 79 CA PHE 79 0.8 379 C PHE 79 C PHE 79 0.7 380 O PHE 79 O PHE 79 0.5 381 CB PHE 79 CB PHE 79 0.8 382 CG PHE 79 CG PHE 79 0.6 383 CD1 PHE 79 CD1 PHE 79 0.6 384 CD2 PHE 79 CD2 PHE 79 0.5 385 CE1 PHE 79 CE1 PHE 79 0.6 386 CE2 PHE 79 CE2 PHE 79 0.4 387 CZ PHE 79 CZ PHE 79 0.6 388 N THR 80 N THR 80 0.7 389 CA THR 80 CA THR 80 0.5 390 C THR 80 C THR 80 0.5 391 O THR 80 O THR 80 0.6 392 CB THR 80 CB THR 80 0.5 393 OG1 THR 80 OG1 THR 80 0.6 394 CG2 THR 80 CG2 THR 80 0.3 395 N ALA 81 N ALA 81 0.5 396 CA ALA 81 CA ALA 81 0.6 397 C ALA 81 C ALA 81 0.5 398 O ALA 81 O ALA 81 0.5 399 CB ALA 81 CB ALA 81 0.6 400 N GLN 82 N GLN 82 0.6 401 CA GLN 82 CA GLN 82 0.7 402 C GLN 82 C GLN 82 0.4 403 O GLN 82 O GLN 82 0.5 404 CB GLN 82 CB GLN 82 0.9 405 CG GLN 82 CG GLN 82 0.9 406 CD GLN 82 CD GLN 82 0.8 407 OE1 GLN 82 NE2 GLN 82 1.1 408 NE2 GLN 82 OE1 GLN 82 1.1 409 N ILE 83 N ILE 83 0.6 410 CA ILE 83 CA ILE 83 0.5 411 C ILE 83 C ILE 83 0.4 412 O ILE 83 O ILE 83 0.6 413 CB ILE 83 CB ILE 83 1.6 414 N LEU 84 N LEU 84 0.3 415 CA LEU 84 CA LEU 84 0.4 416 C LEU 84 C LEU 84 0.4 417 O LEU 84 O LEU 84 0.3 418 CB LEU 84 CB LEU 84 0.6 419 CG LEU 84 CG LEU 84 0.3 420 CD1 LEU 84 CD1 LEU 84 0.3 421 CD2 LEU 84 CD2 LEU 84 0.6 422 N SER 85 N SER 85 0.3 423 CA SER 85 CA SER 85 0.3 424 C SER 85 C SER 85 0.3 425 O SER 85 O SER 85 0.4 426 CB SER 85 CB SER 85 0.4 427 OG SER 85 OG SER 85 0.7 428 N VAL 86 N VAL 86 0.5 429 CA VAL 86 CA VAL 86 0.5 430 C VAL 86 C VAL 86 0.5 431 O VAL 86 O VAL 86 0.8 432 CB VAL 86 CB VAL 86 0.5 433 CG1 VAL 86 CG1 VAL 86 0.3 434 CG2 VAL 86 CG2 VAL 86 0.5 435 N GLY 88 N GLY 88 0.8 436 CA GLY 88 CA GLY 88 0.8 437 C GLY 88 C GLY 88 0.8 438 O GLY 88 O GLY 88 0.9 439 N ASP 89 C ASP 89 2.6 440 CA ASP 89 CA ASP 89 0.5 441 C ASP 89 C ASP 89 0.3 442 O ASP 89 O ASP 89 0.4 443 CB ASP 89 CB ASP 89 2.4 444 CG ASP 89 CG ASP 89 3.6 445 OD1 ASP 89 OD1 ASP 89 4.2 446 OD2 ASP 89 OD1 ASP 89 3.8 447 N VAL 90 N VAL 90 0.4 448 CA VAL 90 CA VAL 90 0.3 449 C VAL 90 C VAL 90 0.3 450 O VAL 90 O VAL 90 0.5 451 CB VAL 90 CB VAL 90 0.2 452 CG1 VAL 90 CG1 VAL 90 0.1 453 CG2 VAL 90 CG2 VAL 90 0.4 454 N ILE 91 N ILE 91 0.5 455 CA ILE 91 CA ILE 91 0.5 456 C ILE 91 C ILE 91 0.5 457 O ILE 91 O ILE 91 0.4 458 CB ILE 91 CB ILE 91 0.4 459 CG1 ILE 91 CG1 ILE 91 0.2 460 CG2 ILE 91 CG2 ILE 91 0.7 461 CD1 ILE 91 CD1 ILE 91 2.5 462 N GLN 92 N GLN 92 0.3 463 CA GLN 92 CA GLN 92 0.4 464 C GLN 92 C GLN 92 0.5 465 O GLN 92 O GLN 92 0.5 466 CB GLN 92 CB GLN 92 0.5 467 CG GLN 92 CG GLN 92 0.8 468 CD GLN 92 CD GLN 92 1.1 469 OE1 GLN 92 NE2 GLN 92 0.9 470 NE2 GLN 92 NE2 GLN 92 1.6 471 N LEU 93 N LEU 93 0.5 472 CA LEU 93 CA LEU 93 0.6 473 C LEU 93 C LEU 93 0.4 474 O LEU 93 O LEU 93 0.2 475 CB LEU 93 CB LEU 93 0.8 476 CG LEU 93 CG LEU 93 0.8 477 CD1 LEU 93 CD1 LEU 93 2.2 478 CD2 LEU 93 CD2 LEU 93 2.9 479 N MET 94 N MET 94 0.6 480 CA MET 94 CA MET 94 0.6 481 C MET 94 C MET 94 0.6 482 O MET 94 O MET 94 0.8 483 CB MET 94 CB MET 94 0.8 484 CG MET 94 CG MET 94 0.9 485 SD MET 94 SD MET 94 1.5 486 CE MET 94 CE MET 94 1.7 487 N ASP 95 N ASP 95 0.4 488 CA ASP 95 CA ASP 95 0.5 489 C ASP 95 C ASP 95 0.5 490 O ASP 95 O ASP 95 0.5 491 CB ASP 95 CB ASP 95 0.8 492 CG ASP 95 CG ASP 95 0.4 493 OD1 ASP 95 OD1 ASP 95 1.0 494 OD2 ASP 95 OD2 ASP 95 1.1 495 N MET 96 N MET 96 0.6 496 CA MET 96 CA MET 96 0.8 497 C MET 96 C MET 96 0.6 498 O MET 96 O MET 96 0.9 499 CB MET 96 CB MET 96 1.3 500 CG MET 96 CG MET 96 1.7 501 SD MET 96 SD MET 96 1.8 502 CE MET 96 CE MET 96 2.2 503 N ARG 97 N ARG 97 0.4 504 CA ARG 97 CA ARG 97 0.4 505 C ARG 97 C ARG 97 0.4 506 O ARG 97 O ARG 97 0.4 507 CB ARG 97 CB ARG 97 0.5 508 CG ARG 97 CG ARG 97 0.5 509 CD ARG 97 CD ARG 97 0.4 510 NE ARG 97 NE ARG 97 0.5 511 CZ ARG 97 CZ ARG 97 0.5 512 NH1 ARG 97 NH1 ARG 97 1.2 513 NH2 ARG 97 NH2 ARG 97 0.5 514 N ASP 98 N ASP 98 0.2 515 CA ASP 98 CA ASP 98 0.4 516 C ASP 98 C ASP 98 0.2 517 O ASP 98 O ASP 98 0.2 518 CB ASP 98 CB ASP 98 0.6 519 CG ASP 98 CG ASP 98 0.7 520 OD1 ASP 98 OD1 ASP 98 0.7 521 OD2 ASP 98 OD2 ASP 98 1.1 522 N TYR 99 N TYR 99 0.3 523 CA TYR 99 CA TYR 99 0.3 524 C TYR 99 C TYR 99 0.4 525 O TYR 99 O TYR 99 0.5 526 CB TYR 99 CB TYR 99 0.4 527 CG TYR 99 CG TYR 99 0.6 528 CD1 TYR 99 CD2 TYR 99 0.7 529 CD2 TYR 99 CD1 TYR 99 0.9 530 CE1 TYR 99 CE2 TYR 99 1.2 531 CE2 TYR 99 CE1 TYR 99 1.2 532 CZ TYR 99 CZ TYR 99 1.3 533 OH TYR 99 OH TYR 99 1.8 534 N LYS 100 N LYS 100 0.5 535 CA LYS 100 CA LYS 100 0.5 536 C LYS 100 C LYS 100 0.2 537 O LYS 100 O LYS 100 0.2 538 CB LYS 100 CB LYS 100 0.7 539 CG LYS 100 CG LYS 100 0.7 540 CD LYS 100 CD LYS 100 1.1 541 CE LYS 100 CE LYS 100 1.2 542 NZ LYS 100 NZ LYS 100 2.6 543 N THR 101 N THR 101 0.2 544 CA THR 101 CA THR 101 0.3 545 C THR 101 C THR 101 0.2 546 O THR 101 O THR 101 0.4 547 CB THR 101 CB THR 101 0.7 548 OG1 THR 101 OG1 THR 101 0.8 549 CG2 THR 101 CG2 THR 101 0.8 550 N ILE 102 N ILE 102 0.2 551 CA ILE 102 CA ILE 102 0.2 552 C ILE 102 C ILE 102 0.1 553 O ILE 102 O ILE 102 0.1 554 CB ILE 102 CB ILE 102 0.4 555 CG1 ILE 102 CG1 ILE 102 0.9 556 CG2 ILE 102 CG2 ILE 102 0.3 557 CD1 ILE 102 CD1 ILE 102 1.5 558 N GLU 103 N GLU 103 0.2 559 CA GLU 103 CA GLU 103 0.2 560 C GLU 103 C GLU 103 0.2 561 O GLU 103 O GLU 103 0.2 562 CB GLU 103 CB GLU 103 0.5 563 CG GLU 103 CG GLU 103 0.7 564 CD GLU 103 CD GLU 103 0.7 565 OE1 GLU 103 OE1 GLU 103 1.3 566 OE2 GLU 103 OE1 GLU 103 1.1 567 N VAL 104 N VAL 104 0.5 568 CA VAL 104 CA VAL 104 0.4 569 C VAL 104 C VAL 104 0.3 570 O VAL 104 O VAL 104 0.4 571 CB VAL 104 CB VAL 104 0.4 572 CG1 VAL 104 CG1 VAL 104 0.5 573 CG2 VAL 104 CG2 VAL 104 0.4 574 N PRO 105 N PRO 105 0.3 575 CA PRO 105 CA PRO 105 0.4 576 C PRO 105 C PRO 105 0.4 577 O PRO 105 O PRO 105 0.5 578 CB PRO 105 CB PRO 105 0.6 579 CG PRO 105 CG PRO 105 0.8 580 CD PRO 105 CD PRO 105 0.4 581 N MET 106 N MET 106 0.4 582 CA MET 106 CA MET 106 0.4 583 C MET 106 C MET 106 0.3 584 O MET 106 O MET 106 0.3 585 CB MET 106 CB MET 106 0.5 586 CG MET 106 CG MET 106 2.0 587 SD MET 106 SD MET 106 0.3 588 CE MET 106 CE MET 106 2.9 589 N LYS 107 N LYS 107 0.6 590 CA LYS 107 CA LYS 107 0.4 591 C LYS 107 C LYS 107 0.3 592 O LYS 107 O LYS 107 0.3 593 CB LYS 107 CB LYS 107 0.3 594 CG LYS 107 CG LYS 107 0.5 595 CD LYS 107 CD LYS 107 0.5 596 CE LYS 107 CE LYS 107 0.8 597 NZ LYS 107 NZ LYS 107 1.3 598 N TYR 108 N TYR 108 0.4 599 CA TYR 108 CA TYR 108 0.6 600 C TYR 108 C TYR 108 0.5 601 O TYR 108 O TYR 108 0.6 602 CB TYR 108 CB TYR 108 0.8 603 CG TYR 108 CG TYR 108 0.6 604 CD1 TYR 108 CD1 TYR 108 1.1 605 CD2 TYR 108 CD1 TYR 108 1.8 606 CE1 TYR 108 CE1 TYR 108 1.3 607 CE2 TYR 108 CE1 TYR 108 1.6 608 CZ TYR 108 CZ TYR 108 0.4 609 OH TYR 108 OH TYR 108 0.4 610 N VAL 109 N VAL 109 0.5 611 CA VAL 109 CA VAL 109 0.5 612 C VAL 109 C VAL 109 0.6 613 O VAL 109 O VAL 109 0.9 614 CB VAL 109 CB VAL 109 0.4 615 CG1 VAL 109 CG1 VAL 109 0.5 616 CG2 VAL 109 CG2 VAL 109 0.2 617 N GLU 110 N GLU 110 0.5 618 CA GLU 110 CA GLU 110 0.5 619 C GLU 110 C GLU 110 0.3 620 O GLU 110 O GLU 110 0.3 621 CB GLU 110 CB GLU 110 0.8 622 CG GLU 110 CG GLU 110 1.2 623 CD GLU 110 CD GLU 110 0.7 624 OE1 GLU 110 OE1 GLU 110 1.2 625 OE2 GLU 110 OE2 GLU 110 1.1 626 N GLU 111 N GLU 111 0.1 627 CA GLU 111 CA GLU 111 0.3 628 C GLU 111 C GLU 111 0.2 629 O GLU 111 O GLU 111 0.6 630 CB GLU 111 CB GLU 111 1.0 631 CG GLU 111 CG GLU 111 2.4 632 CD GLU 111 CD GLU 111 0.9 633 OE1 GLU 111 OE2 GLU 111 0.7 634 OE2 GLU 111 OE1 GLU 111 1.6 635 N GLU 112 N GLU 112 0.6 636 CA GLU 112 CA GLU 112 0.6 637 C GLU 112 C GLU 112 0.2 638 O GLU 112 O GLU 112 0.7 639 CB GLU 112 CB GLU 112 0.9 640 CG GLU 112 CG GLU 112 2.4 641 CD GLU 112 CD GLU 112 4.2 642 OE1 GLU 112 OE2 GLU 112 4.1 643 OE2 GLU 112 OE2 GLU 112 6.1 644 N ALA 113 N ALA 113 1.6 645 CA ALA 113 CA ALA 113 0.7 646 C ALA 113 C ALA 113 0.3 647 O ALA 113 O ALA 113 0.1 648 CB ALA 113 CB ALA 113 0.9 649 N LYS 114 N LYS 114 0.6 650 CA LYS 114 CA LYS 114 0.6 651 C LYS 114 C LYS 114 0.2 652 O LYS 114 O LYS 114 0.2 653 CB LYS 114 CB LYS 114 1.0 654 CG LYS 114 CG LYS 114 1.2 655 CD LYS 114 CD LYS 114 1.3 656 CE LYS 114 CE LYS 114 0.9 657 NZ LYS 114 NZ LYS 114 1.6 658 N GLY 115 N GLY 115 0.3 659 CA GLY 115 CA GLY 115 0.5 660 C GLY 115 C GLY 115 0.6 661 O GLY 115 O GLY 115 1.1 662 N ARG 116 N ARG 116 0.4 663 CA ARG 116 CA ARG 116 0.7 664 C ARG 116 C ARG 116 0.5 665 O ARG 116 O ARG 116 0.6 666 CB ARG 116 CB ARG 116 1.1 667 CG ARG 116 CG ARG 116 1.4 668 CD ARG 116 CD ARG 116 0.6 669 NE ARG 116 NE ARG 116 1.3 670 CZ ARG 116 CZ ARG 116 0.4 671 NH1 ARG 116 NH1 ARG 116 2.1 672 NH2 ARG 116 NH2 ARG 116 2.1 673 N LEU 117 N LEU 117 0.9 674 CA LEU 117 CA LEU 117 0.7 675 C LEU 117 C LEU 117 0.7 676 O LEU 117 O LEU 117 0.7 677 CB LEU 117 CB LEU 117 0.7 678 CG LEU 117 CG LEU 117 0.5 679 CD1 LEU 117 CD1 LEU 117 0.5 680 CD2 LEU 117 CD2 LEU 117 0.7 681 N ALA 118 N ALA 118 0.8 682 CA ALA 118 CA ALA 118 0.9 683 C ALA 118 C ALA 118 0.9 684 O ALA 118 O ALA 118 0.9 685 CB ALA 118 CB ALA 118 1.1 686 N PRO 119 N PRO 119 0.7 687 CA PRO 119 CA PRO 119 0.6 688 C PRO 119 C PRO 119 0.6 689 O PRO 119 O PRO 119 0.6 690 CB PRO 119 CB PRO 119 0.3 691 CG PRO 119 CG PRO 119 0.1 692 CD PRO 119 CD PRO 119 0.2 693 N GLY 120 N GLY 120 0.6 694 CA GLY 120 CA GLY 120 0.6 695 C GLY 120 C GLY 120 0.6 696 O GLY 120 O GLY 120 0.9 697 N ALA 121 N ALA 121 0.1 698 CA ALA 121 CA ALA 121 0.2 699 C ALA 121 C ALA 121 0.1 700 O ALA 121 O ALA 121 0.3 701 CB ALA 121 CB ALA 121 0.5 702 N GLU 122 N GLU 122 0.4 703 CA GLU 122 CA GLU 122 0.3 704 C GLU 122 C GLU 122 0.2 705 O GLU 122 O GLU 122 0.2 706 CB GLU 122 CB GLU 122 0.3 707 CG GLU 122 CG GLU 122 0.6 708 CD GLU 122 CD GLU 122 0.4 709 OE1 GLU 122 OE1 GLU 122 1.1 710 OE2 GLU 122 OE2 GLU 122 0.6 711 N VAL 123 N VAL 123 0.8 712 CA VAL 123 CA VAL 123 0.5 713 C VAL 123 C VAL 123 0.5 714 O VAL 123 O VAL 123 0.5 715 CB VAL 123 CB VAL 123 0.3 716 CG1 VAL 123 CG1 VAL 123 0.5 717 CG2 VAL 123 CG2 VAL 123 0.4 718 N GLU 124 N GLU 124 0.3 719 CA GLU 124 CA GLU 124 0.5 720 C GLU 124 C GLU 124 0.4 721 O GLU 124 O GLU 124 0.5 722 CB GLU 124 CB GLU 124 0.5 723 CG GLU 124 CG GLU 124 1.2 724 CD GLU 124 CD GLU 124 0.3 725 OE1 GLU 124 OE1 GLU 124 0.5 726 OE2 GLU 124 OE2 GLU 124 1.7 727 N VAL 125 N VAL 125 0.3 728 CA VAL 125 CA VAL 125 0.2 729 C VAL 125 C VAL 125 0.2 730 O VAL 125 O VAL 125 0.2 731 CB VAL 125 CB VAL 125 0.3 732 CG1 VAL 125 CG1 VAL 125 0.8 733 CG2 VAL 125 CG2 VAL 125 0.4 734 N TRP 126 N TRP 126 0.2 735 CA TRP 126 CA TRP 126 0.2 736 C TRP 126 C TRP 126 0.2 737 O TRP 126 O TRP 126 0.2 738 CB TRP 126 CB TRP 126 0.2 739 CG TRP 126 CG TRP 126 0.2 740 CD1 TRP 126 CD1 TRP 126 0.3 741 CD2 TRP 126 CD2 TRP 126 0.2 742 NE1 TRP 126 NE1 TRP 126 0.3 743 CE2 TRP 126 CE2 TRP 126 0.2 744 CE3 TRP 126 CE3 TRP 126 0.2 745 CZ2 TRP 126 CZ2 TRP 126 0.1 746 CZ3 TRP 126 CZ3 TRP 126 0.3 747 CH2 TRP 126 CH2 TRP 126 0.2 748 N GLN 127 N GLN 127 0.3 749 CA GLN 127 CA GLN 127 0.3 750 C GLN 127 C GLN 127 0.5 751 O GLN 127 O GLN 127 0.6 752 CB GLN 127 CB GLN 127 0.3 753 CG GLN 127 CG GLN 127 0.4 754 CD GLN 127 CD GLN 127 0.3 755 OE1 GLN 127 NE2 GLN 127 0.9 756 NE2 GLN 127 OE1 GLN 127 0.9 757 N ILE 128 N ILE 128 0.3 758 CA ILE 128 CA ILE 128 0.4 759 C ILE 128 C ILE 128 0.4 760 O ILE 128 O ILE 128 0.3 761 CB ILE 128 CB ILE 128 0.3 762 CG1 ILE 128 CG1 ILE 128 0.3 763 CG2 ILE 128 CG2 ILE 128 0.5 764 CD1 ILE 128 CD1 ILE 128 0.9 765 N LEU 129 N LEU 129 0.4 766 CA LEU 129 CA LEU 129 0.2 767 C LEU 129 C LEU 129 0.3 768 O LEU 129 O LEU 129 0.4 769 CB LEU 129 CB LEU 129 0.3 770 CG LEU 129 CG LEU 129 0.3 771 CD1 LEU 129 CD1 LEU 129 0.4 772 CD2 LEU 129 CD2 LEU 129 0.5 773 N ASP 130 N ASP 130 0.1 774 CA ASP 130 CA ASP 130 0.3 775 C ASP 130 C ASP 130 0.3 776 O ASP 130 O ASP 130 0.6 777 CB ASP 130 CB ASP 130 0.9 778 CG ASP 130 CG ASP 130 1.0 779 OD1 ASP 130 OD2 ASP 130 2.4 780 OD2 ASP 130 OD2 ASP 130 0.6 781 N ARG 131 N ARG 131 0.3 782 CA ARG 131 CA ARG 131 0.5 783 C ARG 131 C ARG 131 0.3 784 O ARG 131 O ARG 131 0.3 785 CB ARG 131 CB ARG 131 0.7 786 CG ARG 131 CG ARG 131 1.0 787 CD ARG 131 CD ARG 131 1.2 788 NE ARG 131 NE ARG 131 1.3 789 CZ ARG 131 CZ ARG 131 1.5 790 NH1 ARG 131 NH1 ARG 131 1.0 791 NH2 ARG 131 NH2 ARG 131 3.1 792 N TYR 132 N TYR 132 0.5 793 CA TYR 132 CA TYR 132 0.7 794 C TYR 132 C TYR 132 0.5 795 O TYR 132 O TYR 132 0.3 796 CB TYR 132 CB TYR 132 1.0 797 CG TYR 132 CG TYR 132 0.6 798 CD1 TYR 132 CD2 TYR 132 0.6 799 CD2 TYR 132 CD1 TYR 132 0.7 800 CE1 TYR 132 CE2 TYR 132 0.3 801 CE2 TYR 132 CE1 TYR 132 0.7 802 CZ TYR 132 CZ TYR 132 0.4 803 OH TYR 132 OH TYR 132 0.8 804 N LYS 133 N LYS 133 0.5 805 CA LYS 133 CA LYS 133 0.5 806 C LYS 133 C LYS 133 0.5 807 O LYS 133 O LYS 133 0.6 808 CB LYS 133 CB LYS 133 0.6 809 CG LYS 133 CG LYS 133 0.7 810 CD LYS 133 CD LYS 133 0.8 811 CE LYS 133 CE LYS 133 0.8 812 NZ LYS 133 NZ LYS 133 1.1 813 N ILE 134 N ILE 134 0.5 814 CA ILE 134 CA ILE 134 0.6 815 C ILE 134 C ILE 134 0.4 816 O ILE 134 O ILE 134 0.6 817 CB ILE 134 CB ILE 134 0.7 818 CG1 ILE 134 CG1 ILE 134 0.6 819 CG2 ILE 134 CG2 ILE 134 1.0 820 CD1 ILE 134 CD1 ILE 134 0.8 821 N ILE 135 N ILE 135 0.7 822 CA ILE 135 CA ILE 135 0.7 823 C ILE 135 C ILE 135 0.6 824 O ILE 135 O ILE 135 0.5 825 CB ILE 135 CB ILE 135 0.7 826 CG1 ILE 135 CG1 ILE 135 0.8 827 CG2 ILE 135 CG2 ILE 135 0.5 828 CD1 ILE 135 CD1 ILE 135 0.8 829 N ARG 136 N ARG 136 0.7 830 CA ARG 136 CA ARG 136 0.6 831 C ARG 136 C ARG 136 0.7 832 O ARG 136 O ARG 136 1.0 833 CB ARG 136 CB ARG 136 0.8 834 CG ARG 136 CG ARG 136 1.0 835 CD ARG 136 CD ARG 136 1.0 836 NE ARG 136 NE ARG 136 3.5 837 CZ ARG 136 CZ ARG 136 5.2 838 NH1 ARG 136 NH1 ARG 136 5.8 839 NH2 ARG 136 NH2 ARG 136 7.2 840 N VAL 137 N VAL 137 0.5 841 CA VAL 137 CA VAL 137 0.4 842 C VAL 137 C VAL 137 0.5 843 O VAL 137 O VAL 137 1.0 844 CB VAL 137 CB VAL 137 0.9 845 CG1 VAL 137 CG1 VAL 137 0.8 846 CG2 VAL 137 CG2 VAL 137 1.3 847 N LYS 138 N LYS 138 0.6 848 CA LYS 138 CA LYS 138 1.0 849 C LYS 138 C LYS 138 3.5 850 O LYS 138 O LYS 138 5.2 851 CB LYS 138 CB LYS 138 1.5 852 CG LYS 138 CG LYS 138 4.1 853 CD LYS 138 CD GLU 122 5.4 854 CE LYS 138 CE LYS 138 8.7 855 NZ LYS 138 NZ LYS 78 9.7 856 N ALA 151 N LYS 47 0.3 857 CA ALA 151 CA LYS 47 0.4 858 C ALA 151 C LYS 47 0.3 859 O ALA 151 O LYS 47 0.3 860 CB ALA 151 CB LYS 47 0.6 861 N ALA 152 N ALA 48 0.4 862 CA ALA 152 CA ALA 48 0.4 863 C ALA 152 C ALA 48 0.3 864 O ALA 152 O ALA 48 0.3 865 CB ALA 152 CB ALA 48 0.8 866 N ALA 153 N ARG 49 0.2 867 CA ALA 153 CA ARG 49 0.1 868 C ALA 153 C ARG 49 0.3 869 O ALA 153 O ARG 49 0.9 870 CB ALA 153 CB ARG 49 0.4 871 N ALA 154 N ILE 50 0.3 872 CA ALA 154 CA ILE 50 0.4 873 C ALA 154 C ILE 50 0.5 874 O ALA 154 O ILE 50 0.7 875 CB ALA 154 CB ILE 50 0.5 876 N ALA 155 N VAL 51 0.3 877 CA ALA 155 CA VAL 51 0.2 878 C ALA 155 C VAL 51 0.4 879 O ALA 155 O VAL 51 0.5 880 CB ALA 155 CB VAL 51 0.2 881 N ALA 156 N ALA 52 0.5 882 CA ALA 156 CA ALA 52 0.8 883 C ALA 156 C ALA 52 0.5 884 O ALA 156 O ALA 52 1.0 885 CB ALA 156 CB ALA 52 1.2 For 108 residues matched to sequence: Correct assignments: 108 Wrong: 0 Percent correct: 100.00 Mean distance for 432 main-chain atoms: 0.51 A; RMSD: 0.63 A Mean distance for 389 side-chain atoms: 0.99 A; RMSD: 1.23 A For 6 residues not matched to sequence: Mean distance for 24 main-chain atoms: 0.43 A; RMSD: 0.48 A Mean distance for 40 side-chain atoms: 1.70 A; RMSD: 2.98 A For all 114 residues in model: Mean distance for 456 main-chain atoms: 0.50 A; RMSD: 0.62 A Mean distance for 429 side-chain atoms: 1.05 A; RMSD: 1.48 A Generating map from model Finding best overall B and increment Recovered map with 76907 elements covers 36.3% of the asymmetric unit CC of recovered map with resolve map: Overall: 0.70 In overlap region: 0.75 Radius used for map calculation: 2.58 A Overall pseudo B-factor added to input B-factors: -11.2 B-factor increment for each atom past CB: 10.1 Setting B values based on fit to map and setting b_overall=0 beta_b=0 Writing coordinates of resolve model to: resolve.pdb Adding 3 HA sites to PDB file Also writing coordinates (after placing in same au as the input model) to "resolve_compare.pdb" ------- BUILD CYCLE 5 -------- Total of 4020 locations of helices/strands randomly shifted and re-used Last random offset: -0.694714248 0.0678267851 -0.0471202359 Reading in existing fragments file build cycle Read total of 661 fragments Reuse-chain: starting model-building with main-chain from input model with 885 atoms Using main-chain atoms without trimming to match density Done with starting model. Total of 666 fragments with 562 atoms placed. New number of fragments after reuse_chain: 666 Done with segment placement Total helix/strand locations included: 52 Skipped due to overlap with placed segments: 3764 Skipped due to overlap with other segments: 204 Single model to be created Model assembly cycle 1 Using all fragments this model assembly cycle Guess of number of copies of sequence in au: 1 Residues built and assigned to sequence with confidence > 95%: 109 Number of copies of molecule required: 1 Number of NCS copies expected: 1 Total number of chains used: 3 Mean gap length: 11 Defining 1 molecular center based on common center Summary of molecular assembly results: NCS copies: 1 Molecule: 1 Chain: 1 Link Mol Frag Start End N Overlap Length Radius Score 1 11 39 29 0 30.8 15.0 20.2 2 58 71 14 0 7.1 18.0 10.4 3 73 138 66 0 10.3 53.1 Total residues placed: 109 of 139 or 78% Residues built without side chains: 7 Total residues built: 116 or 83% Total score for this arrangement: 82.8 Build score = residues built + placed - 2* # of chains not assigned to sequence = 223. Residues built: 116 Residues placed (fitted side chains): 109 Match of sequence to side-chain density: --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 11 TYR 0.75 3.40 -0.27 -0.89 1.85 TRUNCATED AT CB 12 VAL 0.72 1.25 1.74 1.01 2.27 13 GLU 0.70 1.81 2.00 0.63 3.20 14 ALA 0.67 1.28 1.68 1.68 1.68 15 GLY 0.34 0.99 16 GLU 0.51 0.53 1.03 -0.06 1.98 17 LEU 0.84 2.11 2.17 1.57 2.65 18 LYS 0.31 -0.88 0.27 -0.11 1.11 19 GLU 0.66 1.50 1.06 0.16 2.11 20 GLY 0.78 3.54 21 SER 0.63 0.50 2.39 1.73 3.04 22 TYR 0.57 2.04 2.06 1.32 2.62 23 VAL 0.58 0.58 1.00 -0.14 2.52 24 VAL 0.57 0.51 1.36 -0.16 2.48 25 ILE 0.72 1.34 2.32 0.53 2.97 26 ASP 0.58 0.61 3.02 1.75 4.49 27 GLY 0.49 1.88 28 GLU 0.32 -0.69 0.80 -0.34 1.63 29 PRO 0.71 2.57 2.16 1.39 2.65 30 CYS 0.59 0.44 3.26 1.89 4.63 31 ARG 0.40 0.06 0.86 -0.05 1.51 32 VAL 0.77 1.44 2.36 2.13 2.62 33 VAL 0.57 0.54 1.45 0.27 2.80 34 GLU 0.51 0.52 1.05 0.04 2.07 35 ILE 0.67 1.08 0.97 0.13 2.17 36 GLU 0.47 0.29 0.80 0.10 1.93 37 LYS 0.58 1.09 1.28 0.12 1.98 38 SER 0.63 0.51 2.86 2.17 3.55 39 LYS 0.52 0.64 1.77 1.51 2.11 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 58 GLY 0.75 3.37 59 GLY 0.19 0.14 60 LYS 0.65 1.61 1.17 0.41 2.08 61 ARG 0.61 1.82 1.60 -0.07 3.03 62 THR 0.76 1.47 2.22 1.08 3.11 63 LEU 0.63 0.97 1.14 -0.84 3.35 64 SER 0.69 0.85 1.59 0.67 2.51 65 LEU 0.64 0.98 1.83 0.50 2.76 66 PRO 0.83 3.29 2.87 2.36 3.25 67 VAL 0.57 0.52 1.60 0.36 3.03 68 ASP 0.73 1.46 2.52 1.88 3.93 69 ALA 0.57 0.65 1.82 1.82 1.82 70 GLN 0.62 1.31 1.33 0.72 2.35 71 VAL 0.68 1.02 1.30 0.02 2.56 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 73 VAL 0.57 0.50 1.27 -0.17 2.13 74 PRO 0.87 3.49 2.38 1.65 3.00 75 ILE 0.79 1.69 1.23 0.11 2.03 76 ILE 0.86 2.03 1.81 0.25 2.81 77 GLU 0.53 0.70 0.77 0.05 2.52 78 LYS 0.64 1.48 1.35 0.28 1.80 79 PHE 0.36 0.25 1.02 -0.87 2.42 80 THR 0.64 0.86 1.49 0.38 2.10 81 ALA 0.27 -1.15 0.21 0.21 0.21 82 GLN 0.34 -0.50 2.18 -0.76 5.60 83 ILE 0.77 1.60 1.91 0.84 3.27 84 LEU 0.70 1.36 1.97 0.98 3.01 85 SER 0.57 0.16 2.60 1.93 3.26 86 VAL 0.44 -0.08 1.04 -0.17 2.10 87 SER 0.54 0.00 2.64 1.39 3.89 88 GLY 0.55 2.18 89 ASP 0.41 -0.39 1.71 0.76 3.24 90 VAL 0.77 1.47 2.24 1.94 2.80 91 ILE 0.77 1.58 2.02 0.67 3.15 92 GLN 0.60 1.21 1.44 -0.21 3.26 93 LEU 0.81 1.93 2.06 1.86 2.24 94 MET 0.53 0.44 2.45 1.54 3.75 95 ASP 0.57 0.57 1.99 1.03 3.25 96 MET 0.42 -0.34 1.63 0.24 5.07 97 ARG 0.68 2.44 1.88 0.38 2.86 98 ASP 0.69 1.27 2.10 1.27 3.15 99 TYR 0.64 2.54 0.72 -1.17 3.13 100 LYS 0.43 -0.01 0.65 -0.22 1.74 101 THR 0.56 0.52 1.85 1.57 2.11 102 ILE 0.77 1.57 0.77 -0.71 1.91 103 GLU 0.66 1.51 1.46 -0.03 2.25 104 VAL 0.73 1.28 1.92 1.51 2.62 105 PRO 0.80 3.08 2.55 1.62 3.22 106 MET 0.72 1.73 3.66 0.70 9.79 107 LYS 0.49 0.43 1.11 -0.18 2.23 108 TYR 0.32 0.09 1.03 -1.19 2.54 109 VAL 0.85 1.83 2.44 2.01 3.18 110 GLU 0.58 1.02 1.18 0.22 2.58 111 GLU 0.48 0.35 0.74 0.16 1.60 112 GLU 0.33 -0.64 0.44 0.15 0.84 113 ALA 0.66 1.21 2.05 2.05 2.05 114 LYS 0.42 -0.07 0.95 0.43 1.77 115 GLY 0.45 1.63 116 ARG 0.46 0.57 0.74 -0.12 1.61 117 LEU 0.71 1.42 1.71 1.00 2.31 118 ALA 0.58 0.76 1.64 1.64 1.64 119 PRO 0.78 2.97 1.97 0.92 2.79 120 GLY 0.48 1.78 121 ALA 0.64 1.08 1.78 1.78 1.78 122 GLU 0.60 1.17 1.29 0.05 2.74 123 VAL 0.68 1.04 1.71 0.43 2.60 124 GLU 0.58 0.98 1.36 0.06 2.68 125 VAL 0.74 1.30 2.00 1.30 2.73 126 TRP 0.80 4.55 2.30 1.58 2.76 127 GLN 0.72 2.01 2.25 0.84 2.82 128 ILE 0.78 1.62 1.75 0.95 2.36 129 LEU 0.77 1.74 1.52 0.75 2.05 130 ASP 0.60 0.73 1.19 0.87 1.66 131 ARG 0.47 0.62 1.30 -0.79 2.52 132 TYR 0.70 3.01 1.99 1.50 2.52 133 LYS 0.59 1.15 1.79 0.67 3.06 134 ILE 0.66 1.02 1.97 0.50 2.71 135 ILE 0.71 1.28 0.76 -1.05 1.83 136 ARG 0.49 0.82 0.69 -0.46 1.66 137 VAL 0.78 1.52 1.55 0.67 2.42 138 LYS 0.63 1.41 1.24 0.06 2.08 CC Z-SCORE RHO-AVG N MEAN: 0.61 1.18 1.62 109 Comparison of resolve model and input model: ----RESOLVE model----- -----Input model---- DIST (A) 1 N TYR 11 N TYR 11 0.4 2 CA TYR 11 CA TYR 11 0.6 3 C TYR 11 C TYR 11 0.6 4 O TYR 11 O TYR 11 0.6 5 CB TYR 11 CB TYR 11 1.0 6 N VAL 12 N VAL 12 0.7 7 CA VAL 12 CA VAL 12 0.7 8 C VAL 12 C VAL 12 0.7 9 O VAL 12 O VAL 12 0.9 10 CB VAL 12 CB VAL 12 0.7 11 CG1 VAL 12 CG1 VAL 12 2.6 12 CG2 VAL 12 CG2 VAL 12 2.6 13 N GLU 13 N GLU 13 0.4 14 CA GLU 13 CA GLU 13 0.4 15 C GLU 13 C GLU 13 0.3 16 O GLU 13 O GLU 13 0.3 17 CB GLU 13 CB GLU 13 0.5 18 CG GLU 13 CG GLU 13 0.6 19 CD GLU 13 CD GLU 13 0.8 20 OE1 GLU 13 OE1 GLU 13 1.1 21 OE2 GLU 13 OE2 GLU 13 1.5 22 N ALA 14 N ALA 14 0.2 23 CA ALA 14 CA ALA 14 0.4 24 C ALA 14 C ALA 14 0.4 25 O ALA 14 O ALA 14 0.5 26 CB ALA 14 CB ALA 14 0.6 27 N GLY 15 N GLY 15 0.2 28 CA GLY 15 CA GLY 15 0.4 29 C GLY 15 C GLY 15 0.4 30 O GLY 15 O GLY 15 0.8 31 N GLU 16 N GLU 16 0.2 32 CA GLU 16 CA GLU 16 0.3 33 C GLU 16 C GLU 16 0.4 34 O GLU 16 O GLU 16 0.6 35 CB GLU 16 CB GLU 16 0.5 36 CG GLU 16 CG GLU 16 0.2 37 CD GLU 16 CD GLU 16 0.3 38 OE1 GLU 16 OE2 GLU 16 0.9 39 OE2 GLU 16 OE1 GLU 16 0.7 40 N LEU 17 N LEU 17 0.3 41 CA LEU 17 CA LEU 17 0.4 42 C LEU 17 C LEU 17 0.5 43 O LEU 17 O LEU 17 0.5 44 CB LEU 17 CB LEU 17 0.3 45 CG LEU 17 CG LEU 17 0.4 46 CD1 LEU 17 CD1 LEU 17 0.5 47 CD2 LEU 17 CD2 LEU 17 0.4 48 N LYS 18 N LYS 18 0.6 49 CA LYS 18 CA LYS 18 0.5 50 C LYS 18 C LYS 18 0.3 51 O LYS 18 O LYS 18 0.6 52 CB LYS 18 CB LYS 18 0.9 53 CG LYS 18 CG LYS 18 1.1 54 CD LYS 18 CD LYS 18 0.9 55 CE LYS 18 CE LYS 18 0.4 56 NZ LYS 18 NZ LYS 18 0.7 57 N GLU 19 N GLU 19 0.3 58 CA GLU 19 CA GLU 19 0.2 59 C GLU 19 C GLU 19 0.3 60 O GLU 19 O GLU 19 0.3 61 CB GLU 19 CB GLU 19 0.4 62 CG GLU 19 CG GLU 19 0.3 63 CD GLU 19 CD GLU 19 0.6 64 OE1 GLU 19 OE1 GLU 19 1.0 65 OE2 GLU 19 OE2 GLU 19 0.5 66 N GLY 20 N GLY 20 0.2 67 CA GLY 20 CA GLY 20 0.2 68 C GLY 20 C GLY 20 0.2 69 O GLY 20 O GLY 20 0.2 70 N SER 21 N SER 21 0.3 71 CA SER 21 CA SER 21 0.3 72 C SER 21 C SER 21 0.3 73 O SER 21 O SER 21 0.3 74 CB SER 21 CB SER 21 0.6 75 OG SER 21 OG SER 21 0.5 76 N TYR 22 N TYR 22 1.2 77 CA TYR 22 CA TYR 22 0.5 78 C TYR 22 C TYR 22 0.4 79 O TYR 22 O TYR 22 0.6 80 CB TYR 22 CB TYR 22 0.8 81 CG TYR 22 CG TYR 22 0.7 82 CD1 TYR 22 CD1 TYR 22 0.9 83 CD2 TYR 22 CD2 TYR 22 0.6 84 CE1 TYR 22 CE1 TYR 22 1.0 85 CE2 TYR 22 CE2 TYR 22 0.6 86 CZ TYR 22 CZ TYR 22 0.7 87 OH TYR 22 OH TYR 22 0.7 88 N VAL 23 N VAL 23 0.5 89 CA VAL 23 CA VAL 23 0.9 90 C VAL 23 C VAL 23 0.8 91 O VAL 23 O VAL 23 0.8 92 CB VAL 23 CB VAL 23 1.2 93 CG1 VAL 23 CG1 VAL 23 3.3 94 CG2 VAL 23 CG2 VAL 23 2.4 95 N VAL 24 N VAL 24 0.6 96 CA VAL 24 CA VAL 24 0.4 97 C VAL 24 C VAL 24 0.3 98 O VAL 24 O VAL 24 0.4 99 CB VAL 24 CB VAL 24 0.6 100 CG1 VAL 24 CG1 VAL 24 0.6 101 CG2 VAL 24 CG2 VAL 24 1.0 102 N ILE 25 N ILE 25 0.5 103 CA ILE 25 CA ILE 25 0.6 104 C ILE 25 C ILE 25 0.5 105 O ILE 25 O ILE 25 0.5 106 CB ILE 25 CB ILE 25 0.7 107 CG1 ILE 25 CG1 ILE 25 0.5 108 CG2 ILE 25 CG2 ILE 25 0.9 109 CD1 ILE 25 CD1 ILE 25 0.4 110 N ASP 26 N ASP 26 0.6 111 CA ASP 26 CA ASP 26 0.7 112 C ASP 26 C ASP 26 0.8 113 O ASP 26 O ASP 26 0.8 114 CB ASP 26 CB ASP 26 0.5 115 CG ASP 26 CG ASP 26 0.7 116 OD1 ASP 26 OD1 ASP 26 1.0 117 OD2 ASP 26 OD2 ASP 26 0.8 118 N GLY 27 N GLY 27 0.8 119 CA GLY 27 CA GLY 27 1.0 120 C GLY 27 C GLY 27 1.0 121 O GLY 27 O GLY 27 1.1 122 N GLU 28 N GLU 28 0.8 123 CA GLU 28 CA GLU 28 0.9 124 C GLU 28 C GLU 28 0.7 125 O GLU 28 O GLU 28 0.6 126 CB GLU 28 CB GLU 28 1.1 127 CG GLU 28 CG GLU 28 2.6 128 CD GLU 28 CD GLU 28 1.1 129 OE1 GLU 28 OE1 GLU 28 1.8 130 OE2 GLU 28 OE1 GLU 28 1.2 131 N PRO 29 N PRO 29 0.7 132 CA PRO 29 CA PRO 29 0.5 133 C PRO 29 C PRO 29 0.6 134 O PRO 29 O PRO 29 0.8 135 CB PRO 29 CB PRO 29 0.6 136 CG PRO 29 CG PRO 29 0.9 137 CD PRO 29 CD PRO 29 0.8 138 N CYS 30 N CYS 30 0.8 139 CA CYS 30 CA CYS 30 0.7 140 C CYS 30 C CYS 30 0.5 141 O CYS 30 O CYS 30 0.4 142 CB CYS 30 CB CYS 30 0.7 143 SG CYS 30 SG CYS 30 0.9 144 N ARG 31 N ARG 31 0.4 145 CA ARG 31 CA ARG 31 0.3 146 C ARG 31 C ARG 31 0.1 147 O ARG 31 O ARG 31 0.3 148 CB ARG 31 CB ARG 31 0.5 149 CG ARG 31 CG ARG 31 0.8 150 CD ARG 31 CD ARG 31 1.0 151 NE ARG 31 NE ARG 31 1.3 152 CZ ARG 31 CZ ARG 31 1.3 153 NH1 ARG 31 NH1 ARG 31 3.5 154 NH2 ARG 31 NH2 ARG 31 1.1 155 N VAL 32 N VAL 32 0.2 156 CA VAL 32 CA VAL 32 0.2 157 C VAL 32 C VAL 32 0.5 158 O VAL 32 O VAL 32 0.8 159 CB VAL 32 CB VAL 32 0.3 160 CG1 VAL 32 CG1 VAL 32 0.5 161 CG2 VAL 32 CG2 VAL 32 0.3 162 N VAL 33 N VAL 33 0.5 163 CA VAL 33 CA VAL 33 0.6 164 C VAL 33 C VAL 33 0.3 165 O VAL 33 O VAL 33 0.5 166 CB VAL 33 CB VAL 33 0.8 167 CG1 VAL 33 CG1 VAL 33 1.1 168 CG2 VAL 33 CG2 VAL 33 0.8 169 N GLU 34 N GLU 34 0.6 170 CA GLU 34 CA GLU 34 0.3 171 C GLU 34 C GLU 34 0.4 172 O GLU 34 O GLU 34 0.9 173 CB GLU 34 CB GLU 34 0.5 174 CG GLU 34 CG GLU 34 1.9 175 CD GLU 34 CD GLU 34 1.5 176 OE1 GLU 34 OE1 GLU 34 0.8 177 OE2 GLU 34 OE1 GLU 34 1.4 178 N ILE 35 N ILE 35 0.2 179 CA ILE 35 CA ILE 35 0.3 180 C ILE 35 C ILE 35 0.4 181 O ILE 35 O ILE 35 0.5 182 CB ILE 35 CB ILE 35 0.5 183 CG1 ILE 35 CG1 ILE 35 0.6 184 CG2 ILE 35 CG2 ILE 35 1.0 185 CD1 ILE 35 CD1 ILE 35 2.0 186 N GLU 36 N GLU 36 0.6 187 CA GLU 36 CA GLU 36 0.7 188 C GLU 36 O GLU 36 0.6 189 O GLU 36 O GLU 36 0.7 190 CB GLU 36 CB GLU 36 0.6 191 CG GLU 36 CG GLU 36 1.6 192 CD GLU 36 CD GLU 36 1.5 193 OE1 GLU 36 OE1 GLU 36 1.1 194 OE2 GLU 36 OE1 GLU 36 1.5 195 N LYS 37 N LYS 37 0.7 196 CA LYS 37 CA LYS 37 0.7 197 C LYS 37 C LYS 37 0.5 198 O LYS 37 O LYS 37 0.5 199 CB LYS 37 CB LYS 37 1.1 200 CG LYS 37 CG LYS 37 1.5 201 CD LYS 37 CD LYS 37 1.4 202 CE LYS 37 CE LYS 37 1.3 203 NZ LYS 37 NZ LYS 37 1.4 204 N SER 38 N SER 38 0.6 205 CA SER 38 CA SER 38 0.6 206 C SER 38 C SER 38 0.5 207 O SER 38 O SER 38 1.1 208 CB SER 38 CB SER 38 0.7 209 OG SER 38 OG SER 38 0.7 210 N LYS 39 N LYS 39 1.0 211 CA LYS 39 CA LYS 39 0.7 212 C LYS 39 C LYS 39 0.5 213 O LYS 39 O LYS 39 0.5 214 CB LYS 39 CB LYS 39 0.9 215 CG LYS 39 CG LYS 39 0.8 216 CD LYS 39 CD LYS 39 1.3 217 CE LYS 39 CE LYS 39 1.0 218 NZ LYS 39 NZ LYS 39 0.5 219 N GLY 58 N GLY 58 0.5 220 CA GLY 58 CA GLY 58 0.7 221 C GLY 58 C GLY 58 0.5 222 O GLY 58 O GLY 58 0.3 223 N GLY 59 N GLY 59 0.6 224 CA GLY 59 CA GLY 59 0.4 225 C GLY 59 C GLY 59 0.3 226 O GLY 59 O GLY 59 0.6 227 N LYS 60 N LYS 60 0.5 228 CA LYS 60 CA LYS 60 0.3 229 C LYS 60 C LYS 60 0.2 230 O LYS 60 O LYS 60 0.4 231 CB LYS 60 CB LYS 60 0.4 232 CG LYS 60 CG LYS 60 0.3 233 CD LYS 60 CD LYS 60 0.6 234 CE LYS 60 CE LYS 60 0.7 235 NZ LYS 60 NZ LYS 60 0.8 236 N ARG 61 N ARG 61 0.4 237 CA ARG 61 CA ARG 61 0.4 238 C ARG 61 C ARG 61 0.4 239 O ARG 61 O ARG 61 0.8 240 CB ARG 61 CB ARG 61 0.5 241 CG ARG 61 CG ARG 61 0.5 242 CD ARG 61 CD ARG 61 0.6 243 NE ARG 61 NE ARG 61 0.9 244 CZ ARG 61 CZ ARG 61 1.2 245 NH1 ARG 61 NH1 ARG 61 2.2 246 NH2 ARG 61 NH2 ARG 61 1.4 247 N THR 62 N THR 62 0.5 248 CA THR 62 CA THR 62 0.3 249 C THR 62 C THR 62 0.3 250 O THR 62 O THR 62 0.3 251 CB THR 62 CB THR 62 0.3 252 OG1 THR 62 OG1 THR 62 0.5 253 CG2 THR 62 CG2 THR 62 0.8 254 N LEU 63 N LEU 63 0.2 255 CA LEU 63 CA LEU 63 0.5 256 C LEU 63 C LEU 63 0.6 257 O LEU 63 O LEU 63 0.9 258 CB LEU 63 CB LEU 63 0.7 259 CG LEU 63 CG LEU 63 1.0 260 CD1 LEU 63 CD1 LEU 63 1.1 261 CD2 LEU 63 CD2 LEU 63 1.9 262 N SER 64 N SER 64 0.3 263 CA SER 64 CA SER 64 0.4 264 C SER 64 C SER 64 0.2 265 O SER 64 O SER 64 0.2 266 CB SER 64 CB SER 64 0.4 267 OG SER 64 OG SER 64 1.6 268 N LEU 65 N LEU 65 0.5 269 CA LEU 65 CA LEU 65 0.3 270 C LEU 65 C LEU 65 0.3 271 O LEU 65 O LEU 65 0.4 272 CB LEU 65 CB LEU 65 0.9 273 CG LEU 65 CG LEU 65 1.0 274 CD1 LEU 65 CD1 LEU 65 2.6 275 CD2 LEU 65 CD2 LEU 65 2.3 276 N PRO 66 N PRO 66 0.1 277 CA PRO 66 CA PRO 66 0.2 278 C PRO 66 C PRO 66 0.1 279 O PRO 66 O PRO 66 0.1 280 CB PRO 66 CB PRO 66 0.4 281 CG PRO 66 CG PRO 66 0.4 282 CD PRO 66 CD PRO 66 0.1 283 N VAL 67 N VAL 67 0.6 284 CA VAL 67 CA VAL 67 0.6 285 C VAL 67 C VAL 67 0.5 286 O VAL 67 O VAL 67 0.6 287 CB VAL 67 CB VAL 67 0.7 288 CG1 VAL 67 CG1 VAL 67 2.0 289 CG2 VAL 67 CG2 VAL 67 3.1 290 N ASP 68 N ASP 68 0.2 291 CA ASP 68 CA ASP 68 0.3 292 C ASP 68 C ASP 68 0.3 293 O ASP 68 O ASP 68 0.4 294 CB ASP 68 CB ASP 68 0.5 295 CG ASP 68 CG ASP 68 0.6 296 OD1 ASP 68 OD1 ASP 68 0.5 297 OD2 ASP 68 OD2 ASP 68 1.1 298 N ALA 69 N ALA 69 0.3 299 CA ALA 69 CA ALA 69 0.4 300 C ALA 69 C ALA 69 0.3 301 O ALA 69 O ALA 69 0.7 302 CB ALA 69 CB ALA 69 0.6 303 N GLN 70 N GLN 70 0.4 304 CA GLN 70 CA GLN 70 0.3 305 C GLN 70 C GLN 70 0.3 306 O GLN 70 O GLN 70 0.9 307 CB GLN 70 CB GLN 70 0.8 308 CG GLN 70 CG GLN 70 1.4 309 CD GLN 70 CD GLN 70 0.6 310 OE1 GLN 70 OE1 GLN 70 0.6 311 NE2 GLN 70 NE2 GLN 70 0.2 312 N VAL 71 N VAL 71 0.5 313 CA VAL 71 CA VAL 71 0.7 314 C VAL 71 C VAL 71 0.7 315 O VAL 71 O VAL 71 1.0 316 CB VAL 71 CB VAL 71 1.0 317 CG1 VAL 71 CG1 VAL 71 2.3 318 CG2 VAL 71 CG2 VAL 71 2.2 319 N VAL 73 N VAL 73 0.5 320 CA VAL 73 CA VAL 73 0.7 321 C VAL 73 C VAL 73 0.7 322 O VAL 73 O VAL 73 1.2 323 CB VAL 73 CB VAL 73 0.6 324 CG1 VAL 73 CG1 VAL 73 2.1 325 CG2 VAL 73 CG2 VAL 73 2.8 326 N PRO 74 N PRO 74 0.1 327 CA PRO 74 CA PRO 74 0.2 328 C PRO 74 C PRO 74 0.2 329 O PRO 74 O PRO 74 0.5 330 CB PRO 74 CB PRO 74 0.3 331 CG PRO 74 CG PRO 74 0.3 332 CD PRO 74 CD PRO 74 0.5 333 N ILE 75 N ILE 75 0.4 334 CA ILE 75 CA ILE 75 0.2 335 C ILE 75 C ILE 75 0.2 336 O ILE 75 O ILE 75 0.5 337 CB ILE 75 CB ILE 75 0.2 338 CG1 ILE 75 CG1 ILE 75 0.2 339 CG2 ILE 75 CG2 ILE 75 0.1 340 CD1 ILE 75 CD1 ILE 75 0.2 341 N ILE 76 N ILE 76 0.2 342 CA ILE 76 CA ILE 76 0.1 343 C ILE 76 C ILE 76 0.2 344 O ILE 76 O ILE 76 0.3 345 CB ILE 76 CB ILE 76 0.2 346 CG1 ILE 76 CG1 ILE 76 0.6 347 CG2 ILE 76 CG2 ILE 76 0.1 348 CD1 ILE 76 CD1 ILE 76 1.3 349 N GLU 77 N GLU 77 0.4 350 CA GLU 77 CA GLU 77 0.4 351 C GLU 77 C GLU 77 0.3 352 O GLU 77 O GLU 77 0.4 353 CB GLU 77 CB GLU 77 0.4 354 CG GLU 77 CG GLU 77 0.6 355 CD GLU 77 CD GLU 77 0.8 356 OE1 GLU 77 OE1 GLU 77 1.3 357 OE2 GLU 77 OE1 GLU 77 0.9 358 N LYS 78 N LYS 78 0.5 359 CA LYS 78 CA LYS 78 0.4 360 C LYS 78 C LYS 78 0.4 361 O LYS 78 O LYS 78 0.3 362 CB LYS 78 CB LYS 78 0.3 363 CG LYS 78 CG LYS 78 0.5 364 CD LYS 78 CD LYS 78 0.5 365 CE LYS 78 CE LYS 78 0.7 366 NZ LYS 78 NZ LYS 78 0.9 367 N PHE 79 N PHE 79 0.5 368 CA PHE 79 CA PHE 79 0.9 369 C PHE 79 C PHE 79 0.6 370 O PHE 79 O PHE 79 0.5 371 CB PHE 79 CB PHE 79 1.6 372 CG PHE 79 CG PHE 79 1.2 373 CD1 PHE 79 CD1 PHE 79 2.0 374 CD2 PHE 79 CD2 PHE 79 2.2 375 CE1 PHE 79 CE1 PHE 79 4.0 376 CE2 PHE 79 CE2 PHE 79 4.1 377 CZ PHE 79 CZ PHE 79 5.1 378 N THR 80 N THR 80 0.7 379 CA THR 80 CA THR 80 0.5 380 C THR 80 C THR 80 0.5 381 O THR 80 O THR 80 0.5 382 CB THR 80 CB THR 80 0.9 383 OG1 THR 80 OG1 THR 80 1.3 384 CG2 THR 80 CG2 THR 80 1.0 385 N ALA 81 N ALA 81 0.6 386 CA ALA 81 CA ALA 81 0.7 387 C ALA 81 C ALA 81 0.3 388 O ALA 81 O ALA 81 0.6 389 CB ALA 81 CB ALA 81 1.2 390 N GLN 82 N GLN 82 0.5 391 CA GLN 82 CA GLN 82 0.5 392 C GLN 82 C GLN 82 0.4 393 O GLN 82 O GLN 82 0.4 394 CB GLN 82 CB GLN 82 1.1 395 CG GLN 82 CG GLN 82 3.5 396 CD GLN 82 CD GLN 82 4.4 397 OE1 GLN 82 OE1 GLN 82 4.1 398 NE2 GLN 82 OE1 GLN 82 4.9 399 N ILE 83 N ILE 83 0.4 400 CA ILE 83 CA ILE 83 0.4 401 C ILE 83 C ILE 83 0.4 402 O ILE 83 O ILE 83 0.5 403 CB ILE 83 CB ILE 83 0.6 404 CG1 ILE 83 CG1 ILE 83 0.9 405 CG2 ILE 83 CG2 ILE 83 0.6 406 CD1 ILE 83 CD1 ILE 83 1.4 407 N LEU 84 N LEU 84 0.7 408 CA LEU 84 CA LEU 84 0.7 409 C LEU 84 C LEU 84 0.7 410 O LEU 84 O LEU 84 0.9 411 CB LEU 84 CB LEU 84 0.7 412 CG LEU 84 CG LEU 84 0.6 413 CD1 LEU 84 CD1 LEU 84 0.8 414 CD2 LEU 84 CD2 LEU 84 0.5 415 N SER 85 N SER 85 0.6 416 CA SER 85 CA SER 85 0.6 417 C SER 85 C SER 85 0.4 418 O SER 85 O SER 85 0.9 419 CB SER 85 CB SER 85 1.0 420 OG SER 85 OG SER 85 1.3 421 N VAL 86 N VAL 86 0.3 422 CA VAL 86 CA VAL 86 0.4 423 C VAL 86 C VAL 86 0.3 424 O VAL 86 O VAL 86 0.7 425 CB VAL 86 CB VAL 86 0.6 426 CG1 VAL 86 CG1 VAL 86 1.1 427 CG2 VAL 86 CG2 VAL 86 1.0 428 N SER 87 N SER 87 0.9 429 CA SER 87 CA SER 87 0.7 430 C SER 87 C SER 87 0.4 431 O SER 87 O SER 87 0.8 432 CB SER 87 CB SER 87 0.9 433 OG SER 87 OG SER 87 0.6 434 N GLY 88 N GLY 88 0.8 435 CA GLY 88 CA GLY 88 0.8 436 C GLY 88 C GLY 88 0.8 437 O GLY 88 O GLY 88 0.9 438 N ASP 89 C ASP 89 2.6 439 CA ASP 89 CA ASP 89 0.5 440 C ASP 89 C ASP 89 0.3 441 O ASP 89 O ASP 89 0.4 442 CB ASP 89 CB ASP 89 2.4 443 CG ASP 89 CG ASP 89 3.6 444 OD1 ASP 89 OD1 ASP 89 4.2 445 OD2 ASP 89 OD1 ASP 89 3.8 446 N VAL 90 N VAL 90 0.4 447 CA VAL 90 CA VAL 90 0.3 448 C VAL 90 C VAL 90 0.3 449 O VAL 90 O VAL 90 0.5 450 CB VAL 90 CB VAL 90 0.2 451 CG1 VAL 90 CG1 VAL 90 0.1 452 CG2 VAL 90 CG2 VAL 90 0.4 453 N ILE 91 N ILE 91 0.5 454 CA ILE 91 CA ILE 91 0.5 455 C ILE 91 C ILE 91 0.5 456 O ILE 91 O ILE 91 0.4 457 CB ILE 91 CB ILE 91 0.4 458 CG1 ILE 91 CG1 ILE 91 0.2 459 CG2 ILE 91 CG2 ILE 91 0.7 460 CD1 ILE 91 CD1 ILE 91 2.5 461 N GLN 92 N GLN 92 0.3 462 CA GLN 92 CA GLN 92 0.4 463 C GLN 92 C GLN 92 0.5 464 O GLN 92 O GLN 92 0.5 465 CB GLN 92 CB GLN 92 0.5 466 CG GLN 92 CG GLN 92 0.8 467 CD GLN 92 CD GLN 92 1.1 468 OE1 GLN 92 NE2 GLN 92 0.9 469 NE2 GLN 92 NE2 GLN 92 1.6 470 N LEU 93 N LEU 93 0.5 471 CA LEU 93 CA LEU 93 0.6 472 C LEU 93 C LEU 93 0.4 473 O LEU 93 O LEU 93 0.2 474 CB LEU 93 CB LEU 93 0.8 475 CG LEU 93 CG LEU 93 0.8 476 CD1 LEU 93 CD1 LEU 93 2.2 477 CD2 LEU 93 CD2 LEU 93 2.9 478 N MET 94 N MET 94 0.6 479 CA MET 94 CA MET 94 0.6 480 C MET 94 C MET 94 0.6 481 O MET 94 O MET 94 0.8 482 CB MET 94 CB MET 94 0.8 483 CG MET 94 CG MET 94 0.9 484 SD MET 94 SD MET 94 1.5 485 CE MET 94 CE MET 94 1.7 486 N ASP 95 N ASP 95 0.4 487 CA ASP 95 CA ASP 95 0.5 488 C ASP 95 C ASP 95 0.5 489 O ASP 95 O ASP 95 0.5 490 CB ASP 95 CB ASP 95 0.8 491 CG ASP 95 CG ASP 95 0.4 492 OD1 ASP 95 OD1 ASP 95 1.0 493 OD2 ASP 95 OD2 ASP 95 1.1 494 N MET 96 N MET 96 0.6 495 CA MET 96 CA MET 96 0.8 496 C MET 96 C MET 96 0.6 497 O MET 96 O MET 96 0.9 498 CB MET 96 CB MET 96 1.3 499 CG MET 96 CG MET 96 1.7 500 SD MET 96 SD MET 96 1.8 501 CE MET 96 CE MET 96 2.2 502 N ARG 97 N ARG 97 0.4 503 CA ARG 97 CA ARG 97 0.4 504 C ARG 97 C ARG 97 0.4 505 O ARG 97 O ARG 97 0.4 506 CB ARG 97 CB ARG 97 0.5 507 CG ARG 97 CG ARG 97 0.5 508 CD ARG 97 CD ARG 97 0.4 509 NE ARG 97 NE ARG 97 0.5 510 CZ ARG 97 CZ ARG 97 0.5 511 NH1 ARG 97 NH1 ARG 97 1.2 512 NH2 ARG 97 NH2 ARG 97 0.5 513 N ASP 98 N ASP 98 0.2 514 CA ASP 98 CA ASP 98 0.4 515 C ASP 98 C ASP 98 0.2 516 O ASP 98 O ASP 98 0.2 517 CB ASP 98 CB ASP 98 0.6 518 CG ASP 98 CG ASP 98 0.7 519 OD1 ASP 98 OD1 ASP 98 0.7 520 OD2 ASP 98 OD2 ASP 98 1.1 521 N TYR 99 N TYR 99 0.3 522 CA TYR 99 CA TYR 99 0.3 523 C TYR 99 C TYR 99 0.4 524 O TYR 99 O TYR 99 0.5 525 CB TYR 99 CB TYR 99 0.6 526 CG TYR 99 CG TYR 99 1.3 527 CD1 TYR 99 CD2 TYR 99 1.6 528 CD2 TYR 99 CD2 TYR 99 0.8 529 CE1 TYR 99 CE2 TYR 99 2.1 530 CE2 TYR 99 CE2 TYR 99 0.4 531 CZ TYR 99 CZ TYR 99 2.4 532 OH TYR 99 OH TYR 99 2.9 533 N LYS 100 N LYS 100 0.5 534 CA LYS 100 CA LYS 100 0.5 535 C LYS 100 C LYS 100 0.2 536 O LYS 100 O LYS 100 0.2 537 CB LYS 100 CB LYS 100 0.7 538 CG LYS 100 CG LYS 100 0.7 539 CD LYS 100 CD LYS 100 1.1 540 CE LYS 100 CE LYS 100 1.2 541 NZ LYS 100 NZ LYS 100 2.6 542 N THR 101 N THR 101 0.2 543 CA THR 101 CA THR 101 0.3 544 C THR 101 C THR 101 0.2 545 O THR 101 O THR 101 0.4 546 CB THR 101 CB THR 101 0.7 547 OG1 THR 101 OG1 THR 101 0.8 548 CG2 THR 101 CG2 THR 101 0.8 549 N ILE 102 N ILE 102 0.2 550 CA ILE 102 CA ILE 102 0.2 551 C ILE 102 C ILE 102 0.1 552 O ILE 102 O ILE 102 0.1 553 CB ILE 102 CB ILE 102 0.9 554 CG1 ILE 102 CG1 ILE 102 1.6 555 CG2 ILE 102 CG2 ILE 102 2.9 556 CD1 ILE 102 CD1 ILE 102 1.3 557 N GLU 103 N GLU 103 0.2 558 CA GLU 103 CA GLU 103 0.2 559 C GLU 103 C GLU 103 0.2 560 O GLU 103 O GLU 103 0.2 561 CB GLU 103 CB GLU 103 0.5 562 CG GLU 103 CG GLU 103 0.7 563 CD GLU 103 CD GLU 103 0.7 564 OE1 GLU 103 OE1 GLU 103 1.3 565 OE2 GLU 103 OE1 GLU 103 1.1 566 N VAL 104 N VAL 104 0.5 567 CA VAL 104 CA VAL 104 0.4 568 C VAL 104 C VAL 104 0.3 569 O VAL 104 O VAL 104 0.4 570 CB VAL 104 CB VAL 104 0.4 571 CG1 VAL 104 CG1 VAL 104 0.5 572 CG2 VAL 104 CG2 VAL 104 0.4 573 N PRO 105 N PRO 105 0.3 574 CA PRO 105 CA PRO 105 0.4 575 C PRO 105 C PRO 105 0.4 576 O PRO 105 O PRO 105 0.5 577 CB PRO 105 CB PRO 105 0.6 578 CG PRO 105 CG PRO 105 0.8 579 CD PRO 105 CD PRO 105 0.4 580 N MET 106 N MET 106 0.4 581 CA MET 106 CA MET 106 0.4 582 C MET 106 C MET 106 0.3 583 O MET 106 O MET 106 0.3 584 CB MET 106 CB MET 106 0.5 585 CG MET 106 CG MET 106 2.0 586 SD MET 106 SD MET 106 0.3 587 CE MET 106 CE MET 106 2.9 588 N LYS 107 N LYS 107 0.6 589 CA LYS 107 CA LYS 107 0.4 590 C LYS 107 C LYS 107 0.3 591 O LYS 107 O LYS 107 0.3 592 CB LYS 107 CB LYS 107 0.3 593 CG LYS 107 CG LYS 107 0.5 594 CD LYS 107 CD LYS 107 0.5 595 CE LYS 107 CE LYS 107 0.8 596 NZ LYS 107 NZ LYS 107 1.3 597 N TYR 108 N TYR 108 0.4 598 CA TYR 108 CA TYR 108 0.6 599 C TYR 108 C TYR 108 0.5 600 O TYR 108 O TYR 108 0.6 601 CB TYR 108 CB TYR 108 0.8 602 CG TYR 108 CG TYR 108 0.6 603 CD1 TYR 108 CD1 TYR 108 1.1 604 CD2 TYR 108 CD1 TYR 108 1.8 605 CE1 TYR 108 CE1 TYR 108 1.3 606 CE2 TYR 108 CE1 TYR 108 1.6 607 CZ TYR 108 CZ TYR 108 0.4 608 OH TYR 108 OH TYR 108 0.4 609 N VAL 109 N VAL 109 0.5 610 CA VAL 109 CA VAL 109 0.5 611 C VAL 109 C VAL 109 0.6 612 O VAL 109 O VAL 109 0.9 613 CB VAL 109 CB VAL 109 0.4 614 CG1 VAL 109 CG1 VAL 109 0.5 615 CG2 VAL 109 CG2 VAL 109 0.2 616 N GLU 110 N GLU 110 0.5 617 CA GLU 110 CA GLU 110 0.5 618 C GLU 110 C GLU 110 0.3 619 O GLU 110 O GLU 110 0.3 620 CB GLU 110 CB GLU 110 0.8 621 CG GLU 110 CG GLU 110 1.2 622 CD GLU 110 CD GLU 110 0.7 623 OE1 GLU 110 OE1 GLU 110 1.2 624 OE2 GLU 110 OE2 GLU 110 1.1 625 N GLU 111 N GLU 111 0.1 626 CA GLU 111 CA GLU 111 0.3 627 C GLU 111 C GLU 111 0.2 628 O GLU 111 O GLU 111 0.6 629 CB GLU 111 CB GLU 111 1.0 630 CG GLU 111 CG GLU 111 2.4 631 CD GLU 111 CD GLU 111 0.9 632 OE1 GLU 111 OE2 GLU 111 0.7 633 OE2 GLU 111 OE1 GLU 111 1.6 634 N GLU 112 N GLU 112 0.6 635 CA GLU 112 CA GLU 112 0.6 636 C GLU 112 C GLU 112 0.2 637 O GLU 112 O GLU 112 0.7 638 CB GLU 112 CB GLU 112 0.9 639 CG GLU 112 CG GLU 112 2.4 640 CD GLU 112 CD GLU 112 4.2 641 OE1 GLU 112 OE2 GLU 112 4.1 642 OE2 GLU 112 OE2 GLU 112 6.1 643 N ALA 113 N ALA 113 1.6 644 CA ALA 113 CA ALA 113 0.7 645 C ALA 113 C ALA 113 0.3 646 O ALA 113 O ALA 113 0.1 647 CB ALA 113 CB ALA 113 0.9 648 N LYS 114 N LYS 114 0.6 649 CA LYS 114 CA LYS 114 0.6 650 C LYS 114 C LYS 114 0.2 651 O LYS 114 O LYS 114 0.2 652 CB LYS 114 CB LYS 114 1.0 653 CG LYS 114 CG LYS 114 1.2 654 CD LYS 114 CD LYS 114 1.3 655 CE LYS 114 CE LYS 114 0.9 656 NZ LYS 114 NZ LYS 114 1.6 657 N GLY 115 N GLY 115 0.3 658 CA GLY 115 CA GLY 115 0.5 659 C GLY 115 C GLY 115 0.6 660 O GLY 115 O GLY 115 1.1 661 N ARG 116 N ARG 116 0.4 662 CA ARG 116 CA ARG 116 0.7 663 C ARG 116 C ARG 116 0.5 664 O ARG 116 O ARG 116 0.6 665 CB ARG 116 CB ARG 116 1.1 666 CG ARG 116 CG ARG 116 1.4 667 CD ARG 116 CD ARG 116 0.6 668 NE ARG 116 NE ARG 116 1.3 669 CZ ARG 116 CZ ARG 116 0.4 670 NH1 ARG 116 NH1 ARG 116 2.1 671 NH2 ARG 116 NH2 ARG 116 2.1 672 N LEU 117 N LEU 117 0.9 673 CA LEU 117 CA LEU 117 0.7 674 C LEU 117 C LEU 117 0.7 675 O LEU 117 O LEU 117 0.7 676 CB LEU 117 CB LEU 117 0.7 677 CG LEU 117 CG LEU 117 0.5 678 CD1 LEU 117 CD1 LEU 117 0.5 679 CD2 LEU 117 CD2 LEU 117 0.7 680 N ALA 118 N ALA 118 0.8 681 CA ALA 118 CA ALA 118 0.9 682 C ALA 118 C ALA 118 0.9 683 O ALA 118 O ALA 118 0.9 684 CB ALA 118 CB ALA 118 1.1 685 N PRO 119 N PRO 119 0.7 686 CA PRO 119 CA PRO 119 0.6 687 C PRO 119 C PRO 119 0.6 688 O PRO 119 O PRO 119 0.6 689 CB PRO 119 CB PRO 119 0.3 690 CG PRO 119 CG PRO 119 0.1 691 CD PRO 119 CD PRO 119 0.2 692 N GLY 120 N GLY 120 0.6 693 CA GLY 120 CA GLY 120 0.6 694 C GLY 120 C GLY 120 0.6 695 O GLY 120 O GLY 120 0.9 696 N ALA 121 N ALA 121 0.1 697 CA ALA 121 CA ALA 121 0.2 698 C ALA 121 C ALA 121 0.1 699 O ALA 121 O ALA 121 0.3 700 CB ALA 121 CB ALA 121 0.5 701 N GLU 122 N GLU 122 0.4 702 CA GLU 122 CA GLU 122 0.3 703 C GLU 122 C GLU 122 0.2 704 O GLU 122 O GLU 122 0.2 705 CB GLU 122 CB GLU 122 0.3 706 CG GLU 122 CG GLU 122 0.6 707 CD GLU 122 CD GLU 122 0.4 708 OE1 GLU 122 OE1 GLU 122 1.1 709 OE2 GLU 122 OE2 GLU 122 0.6 710 N VAL 123 N VAL 123 0.8 711 CA VAL 123 CA VAL 123 0.5 712 C VAL 123 C VAL 123 0.5 713 O VAL 123 O VAL 123 0.5 714 CB VAL 123 CB VAL 123 0.3 715 CG1 VAL 123 CG1 VAL 123 0.5 716 CG2 VAL 123 CG2 VAL 123 0.4 717 N GLU 124 N GLU 124 0.3 718 CA GLU 124 CA GLU 124 0.5 719 C GLU 124 C GLU 124 0.4 720 O GLU 124 O GLU 124 0.5 721 CB GLU 124 CB GLU 124 0.5 722 CG GLU 124 CG GLU 124 1.2 723 CD GLU 124 CD GLU 124 0.3 724 OE1 GLU 124 OE1 GLU 124 0.5 725 OE2 GLU 124 OE2 GLU 124 1.7 726 N VAL 125 N VAL 125 0.3 727 CA VAL 125 CA VAL 125 0.2 728 C VAL 125 C VAL 125 0.2 729 O VAL 125 O VAL 125 0.2 730 CB VAL 125 CB VAL 125 0.3 731 CG1 VAL 125 CG1 VAL 125 0.8 732 CG2 VAL 125 CG2 VAL 125 0.4 733 N TRP 126 N TRP 126 0.2 734 CA TRP 126 CA TRP 126 0.2 735 C TRP 126 C TRP 126 0.2 736 O TRP 126 O TRP 126 0.2 737 CB TRP 126 CB TRP 126 0.2 738 CG TRP 126 CG TRP 126 0.2 739 CD1 TRP 126 CD1 TRP 126 0.3 740 CD2 TRP 126 CD2 TRP 126 0.2 741 NE1 TRP 126 NE1 TRP 126 0.3 742 CE2 TRP 126 CE2 TRP 126 0.2 743 CE3 TRP 126 CE3 TRP 126 0.2 744 CZ2 TRP 126 CZ2 TRP 126 0.1 745 CZ3 TRP 126 CZ3 TRP 126 0.3 746 CH2 TRP 126 CH2 TRP 126 0.2 747 N GLN 127 N GLN 127 0.3 748 CA GLN 127 CA GLN 127 0.3 749 C GLN 127 C GLN 127 0.5 750 O GLN 127 O GLN 127 0.6 751 CB GLN 127 CB GLN 127 0.3 752 CG GLN 127 CG GLN 127 0.4 753 CD GLN 127 CD GLN 127 0.3 754 OE1 GLN 127 NE2 GLN 127 0.9 755 NE2 GLN 127 OE1 GLN 127 0.9 756 N ILE 128 N ILE 128 0.3 757 CA ILE 128 CA ILE 128 0.4 758 C ILE 128 C ILE 128 0.4 759 O ILE 128 O ILE 128 0.3 760 CB ILE 128 CB ILE 128 0.3 761 CG1 ILE 128 CG1 ILE 128 0.3 762 CG2 ILE 128 CG2 ILE 128 0.5 763 CD1 ILE 128 CD1 ILE 128 0.9 764 N LEU 129 N LEU 129 0.4 765 CA LEU 129 CA LEU 129 0.2 766 C LEU 129 C LEU 129 0.3 767 O LEU 129 O LEU 129 0.4 768 CB LEU 129 CB LEU 129 0.3 769 CG LEU 129 CG LEU 129 0.3 770 CD1 LEU 129 CD1 LEU 129 0.4 771 CD2 LEU 129 CD2 LEU 129 0.5 772 N ASP 130 N ASP 130 0.1 773 CA ASP 130 CA ASP 130 0.3 774 C ASP 130 C ASP 130 0.3 775 O ASP 130 O ASP 130 0.6 776 CB ASP 130 CB ASP 130 0.9 777 CG ASP 130 CG ASP 130 1.0 778 OD1 ASP 130 OD2 ASP 130 2.4 779 OD2 ASP 130 OD2 ASP 130 0.6 780 N ARG 131 N ARG 131 0.3 781 CA ARG 131 CA ARG 131 0.5 782 C ARG 131 C ARG 131 0.3 783 O ARG 131 O ARG 131 0.3 784 CB ARG 131 CB ARG 131 0.7 785 CG ARG 131 CG ARG 131 1.0 786 CD ARG 131 CD ARG 131 1.2 787 NE ARG 131 NE ARG 131 1.3 788 CZ ARG 131 CZ ARG 131 1.5 789 NH1 ARG 131 NH1 ARG 131 1.0 790 NH2 ARG 131 NH2 ARG 131 3.1 791 N TYR 132 N TYR 132 0.5 792 CA TYR 132 CA TYR 132 0.7 793 C TYR 132 C TYR 132 0.5 794 O TYR 132 O TYR 132 0.3 795 CB TYR 132 CB TYR 132 1.0 796 CG TYR 132 CG TYR 132 0.6 797 CD1 TYR 132 CD2 TYR 132 0.6 798 CD2 TYR 132 CD1 TYR 132 0.7 799 CE1 TYR 132 CE2 TYR 132 0.3 800 CE2 TYR 132 CE1 TYR 132 0.7 801 CZ TYR 132 CZ TYR 132 0.4 802 OH TYR 132 OH TYR 132 0.8 803 N LYS 133 N LYS 133 0.5 804 CA LYS 133 CA LYS 133 0.5 805 C LYS 133 C LYS 133 0.5 806 O LYS 133 O LYS 133 0.6 807 CB LYS 133 CB LYS 133 0.6 808 CG LYS 133 CG LYS 133 0.7 809 CD LYS 133 CD LYS 133 0.8 810 CE LYS 133 CE LYS 133 0.8 811 NZ LYS 133 NZ LYS 133 1.1 812 N ILE 134 N ILE 134 0.5 813 CA ILE 134 CA ILE 134 0.6 814 C ILE 134 C ILE 134 0.4 815 O ILE 134 O ILE 134 0.6 816 CB ILE 134 CB ILE 134 0.7 817 CG1 ILE 134 CG1 ILE 134 0.6 818 CG2 ILE 134 CG2 ILE 134 1.0 819 CD1 ILE 134 CD1 ILE 134 0.8 820 N ILE 135 N ILE 135 0.7 821 CA ILE 135 CA ILE 135 0.7 822 C ILE 135 C ILE 135 0.6 823 O ILE 135 O ILE 135 0.5 824 CB ILE 135 CB ILE 135 1.7 825 CG1 ILE 135 CG1 ILE 135 0.8 826 CG2 ILE 135 CG2 ILE 135 3.6 827 CD1 ILE 135 CD1 ILE 135 2.1 828 N ARG 136 N ARG 136 0.7 829 CA ARG 136 CA ARG 136 0.6 830 C ARG 136 C ARG 136 0.7 831 O ARG 136 O ARG 136 1.0 832 CB ARG 136 CB ARG 136 0.8 833 CG ARG 136 CG ARG 136 1.0 834 CD ARG 136 CD ARG 136 1.0 835 NE ARG 136 NE ARG 136 3.5 836 CZ ARG 136 CZ ARG 136 5.2 837 NH1 ARG 136 NH1 ARG 136 5.8 838 NH2 ARG 136 NH2 ARG 136 7.2 839 N VAL 137 N VAL 137 0.5 840 CA VAL 137 CA VAL 137 0.4 841 C VAL 137 C VAL 137 0.5 842 O VAL 137 O VAL 137 1.0 843 CB VAL 137 CB VAL 137 0.9 844 CG1 VAL 137 CG1 VAL 137 0.8 845 CG2 VAL 137 CG2 VAL 137 1.3 846 N LYS 138 N LYS 138 0.6 847 CA LYS 138 CA LYS 138 1.0 848 C LYS 138 C LYS 138 3.5 849 O LYS 138 O LYS 138 5.2 850 CB LYS 138 CB LYS 138 1.5 851 CG LYS 138 CG LYS 138 4.1 852 CD LYS 138 CD GLU 122 5.4 853 CE LYS 138 CE LYS 138 8.7 854 NZ LYS 138 NZ LYS 78 9.7 855 N ALA 151 N LYS 47 0.3 856 CA ALA 151 CA LYS 47 0.4 857 C ALA 151 C LYS 47 0.3 858 O ALA 151 O LYS 47 0.3 859 CB ALA 151 CB LYS 47 0.6 860 N ALA 152 N ALA 48 0.4 861 CA ALA 152 CA ALA 48 0.4 862 C ALA 152 C ALA 48 0.3 863 O ALA 152 O ALA 48 0.3 864 CB ALA 152 CB ALA 48 0.8 865 N ALA 153 N ARG 49 0.2 866 CA ALA 153 CA ARG 49 0.1 867 C ALA 153 C ARG 49 0.3 868 O ALA 153 O ARG 49 0.9 869 CB ALA 153 CB ARG 49 0.4 870 N ALA 154 N ILE 50 0.3 871 CA ALA 154 CA ILE 50 0.4 872 C ALA 154 C ILE 50 0.5 873 O ALA 154 O ILE 50 0.7 874 CB ALA 154 CB ILE 50 0.5 875 N ALA 155 N VAL 51 0.6 876 CA ALA 155 CA VAL 51 0.4 877 C ALA 155 C VAL 51 0.3 878 O ALA 155 O VAL 51 0.3 879 CB ALA 155 CB VAL 51 0.7 880 N ALA 156 N ALA 52 0.3 881 CA ALA 156 CA ALA 52 0.4 882 C ALA 156 C ALA 52 0.4 883 O ALA 156 O ALA 52 0.5 884 CB ALA 156 CB ALA 52 0.3 885 N ALA 157 N VAL 53 0.5 886 CA ALA 157 CA VAL 53 0.7 887 C ALA 157 C VAL 53 0.6 888 O ALA 157 O VAL 53 0.7 889 CB ALA 157 CB VAL 53 1.0 For 109 residues matched to sequence: Correct assignments: 109 Wrong: 0 Percent correct: 100.00 Mean distance for 436 main-chain atoms: 0.50 A; RMSD: 0.62 A Mean distance for 390 side-chain atoms: 1.07 A; RMSD: 1.39 A For 7 residues not matched to sequence: Mean distance for 28 main-chain atoms: 0.42 A; RMSD: 0.45 A Mean distance for 35 side-chain atoms: 1.91 A; RMSD: 3.18 A For all 116 residues in model: Mean distance for 464 main-chain atoms: 0.50 A; RMSD: 0.61 A Mean distance for 425 side-chain atoms: 1.14 A; RMSD: 1.61 A Generating map from model Finding best overall B and increment Recovered map with 75983 elements covers 35.9% of the asymmetric unit CC of recovered map with resolve map: Overall: 0.70 In overlap region: 0.75 Radius used for map calculation: 2.59 A Overall pseudo B-factor added to input B-factors: -12.5 B-factor increment for each atom past CB: 10.6 Setting B values based on fit to map and setting b_overall=0 beta_b=0 Writing coordinates of resolve model to: resolve.pdb Adding 3 HA sites to PDB file Also writing coordinates (after placing in same au as the input model) to "resolve_compare.pdb" ------- BUILD CYCLE 6 -------- Total of 4020 locations of helices/strands randomly shifted and re-used Last random offset: -0.434716523 0.0678267851 -0.029485425 Reading in existing fragments file build cycle Read total of 687 fragments Reuse-chain: starting model-building with main-chain from input model with 889 atoms Using main-chain atoms without trimming to match density Done with starting model. Total of 691 fragments with 572 atoms placed. New number of fragments after reuse_chain: 691 Done with segment placement Total helix/strand locations included: 41 Skipped due to overlap with placed segments: 3775 Skipped due to overlap with other segments: 204 Single model to be created Model assembly cycle 1 Using all fragments this model assembly cycle Guess of number of copies of sequence in au: 1 Residues built and assigned to sequence with confidence > 95%: 110 Number of copies of molecule required: 1 Number of NCS copies expected: 1 Total number of chains used: 2 Mean gap length: 15 Defining 1 molecular center based on common center Summary of molecular assembly results: NCS copies: 1 Molecule: 1 Chain: 1 Link Mol Frag Start End N Overlap Length Radius Score 1 11 39 29 0 30.8 14.9 20.8 2 58 138 81 0 5.3 68.7 Total residues placed: 110 of 139 or 79% Residues built without side chains: 10 Total residues built: 120 or 86% Total score for this arrangement: 89.6 Build score = residues built + placed - 2* # of chains not assigned to sequence = 228. Residues built: 120 Residues placed (fitted side chains): 110 Match of sequence to side-chain density: --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 11 TYR 0.75 3.46 1.62 0.55 2.42 12 VAL 0.72 1.25 1.74 1.01 2.27 13 GLU 0.70 1.79 2.00 0.63 3.20 14 ALA 0.67 1.21 1.68 1.68 1.68 15 GLY 0.34 1.03 16 GLU 0.51 0.52 1.03 -0.06 1.98 17 LEU 0.84 2.09 2.17 1.57 2.65 18 LYS 0.31 -0.85 0.27 -0.11 1.11 19 GLU 0.66 1.48 1.06 0.16 2.11 20 GLY 0.78 3.59 21 SER 0.63 0.52 2.39 1.73 3.04 22 TYR 0.57 2.07 2.06 1.32 2.62 23 VAL 0.58 0.59 1.00 -0.14 2.52 24 VAL 0.57 0.53 1.36 -0.16 2.48 25 ILE 0.72 1.36 2.32 0.53 2.97 26 ASP 0.58 0.62 3.02 1.75 4.49 27 GLY 0.49 1.92 28 GLU 0.32 -0.69 0.80 -0.34 1.63 29 PRO 0.71 2.68 2.16 1.39 2.65 30 CYS 0.59 0.42 3.26 1.89 4.63 31 ARG 0.40 0.06 0.86 -0.05 1.51 32 VAL 0.76 1.43 2.36 2.13 2.62 33 VAL 0.58 0.57 1.45 0.27 2.80 34 GLU 0.51 0.52 1.05 0.04 2.07 35 ILE 0.68 1.12 0.97 0.13 2.17 36 GLU 0.47 0.29 0.80 0.10 1.93 37 LYS 0.59 1.12 1.28 0.12 1.98 38 SER 0.64 0.55 2.86 2.17 3.55 39 LYS 0.52 0.65 1.77 1.51 2.11 --SIDE CHAIN DENSITY/RMS-- RESIDUE CC Z-SCORE AVG MIN MAX 58 GLY 0.75 3.41 59 GLY 0.19 0.13 60 LYS 0.66 1.62 1.17 0.41 2.08 61 ARG 0.61 1.83 1.60 -0.07 3.03 62 THR 0.76 1.47 2.22 1.08 3.11 63 LEU 0.63 0.96 1.14 -0.84 3.35 64 SER 0.69 0.84 1.59 0.66 2.51 65 LEU 0.78 1.76 2.09 0.57 2.70 66 PRO -0.03 -1.69 -0.23 -1.51 1.58 TRUNCATED AT CB 67 VAL 0.65 0.92 1.77 -0.09 2.94 68 ASP 0.69 1.27 2.29 1.19 4.09 69 ALA 0.74 1.63 2.62 2.62 2.62 70 GLN 0.64 1.48 1.50 0.33 2.92 71 VAL 0.75 1.34 1.49 0.00 3.03 72 GLU 0.71 1.81 2.11 1.30 2.65 73 VAL 0.57 0.52 1.27 -0.17 2.13 74 PRO 0.87 3.65 2.38 1.65 3.00 75 ILE 0.79 1.70 1.23 0.11 2.03 76 ILE 0.86 2.06 1.81 0.25 2.81 77 GLU 0.54 0.71 0.77 0.05 2.52 78 LYS 0.64 1.50 1.35 0.28 1.80 79 PHE 0.36 0.28 -0.01 -1.17 1.53 TRUNCATED AT CB 80 THR 0.64 0.89 1.49 0.38 2.10 81 ALA 0.26 -1.10 0.21 0.21 0.21 82 GLN 0.35 -0.47 2.18 -0.76 5.60 83 ILE 0.78 1.63 1.91 0.85 3.27 84 LEU 0.70 1.34 1.97 0.98 3.01 85 SER 0.57 0.18 2.60 1.93 3.26 86 VAL 0.44 -0.05 1.04 -0.17 2.10 87 SER 0.53 -0.01 2.64 1.39 3.89 88 GLY 0.55 2.23 89 ASP 0.41 -0.36 1.71 0.76 3.24 90 VAL 0.77 1.47 2.24 1.94 2.80 91 ILE 0.77 1.60 2.02 0.67 3.15 92 GLN 0.60 1.20 1.44 -0.21 3.26 93 LEU 0.81 1.91 2.06 1.86 2.24 94 MET 0.53 0.45 2.45 1.54 3.75 95 ASP 0.57 0.58 1.99 1.03 3.25 96 MET 0.42 -0.32 1.63 0.24 5.07 97 ARG 0.68 2.40 1.88 0.38 2.86 98 ASP 0.69 1.27 2.10 1.27 3.15 99 TYR 0.64 2.57 0.72 -1.17 3.13 100 LYS 0.43 0.01 0.65 -0.22 1.74 101 THR 0.56 0.54 1.85 1.57 2.11 102 ILE 0.77 1.59 1.25 0.21 2.11 103 GLU 0.66 1.49 1.46 -0.03 2.25 104 VAL 0.73 1.29 1.92 1.51 2.62 105 PRO 0.80 3.20 2.55 1.62 3.22 106 MET 0.72 1.72 3.66 0.70 9.79 107 LYS 0.49 0.45 1.11 -0.18 2.23 108 TYR 0.32 0.09 1.03 -1.19 2.54 109 VAL 0.85 1.82 2.44 2.01 3.18 110 GLU 0.58 1.01 1.18 0.22 2.58 111 GLU 0.48 0.35 0.74 0.16 1.60 112 GLU 0.33 -0.63 0.44 0.15 0.84 113 ALA 0.66 1.15 2.05 2.05 2.05 114 LYS 0.42 -0.05 0.95 0.43 1.77 115 GLY 0.45 1.67 116 ARG 0.46 0.57 0.74 -0.12 1.61 117 LEU 0.71 1.42 1.71 1.00 2.31 118 ALA 0.58 0.72 1.64 1.64 1.64 119 PRO 0.78 3.09 1.97 0.92 2.79 120 GLY 0.48 1.82 121 ALA 0.64 1.03 1.78 1.78 1.78 122 GLU 0.60 1.15 1.29 0.05 2.74 123 VAL 0.68 1.05 1.71 0.43 2.60 124 GLU 0.58 0.97 1.36 0.06 2.68 125 VAL 0.74 1.31 2.00 1.30 2.73 126 TRP 0.80 4.54 2.30 1.58 2.76 127 GLN 0.72 2.00 2.25 0.84 2.82 128 ILE 0.78 1.64 1.75 0.95 2.36 129 LEU 0.77 1.73 1.52 0.75 2.05 130 ASP 0.60 0.74 1.19 0.87 1.66 131 ARG 0.47 0.62 1.30 -0.79 2.52 132 TYR 0.70 3.05 1.99 1.50 2.52 133 LYS 0.59 1.15 1.79 0.67 3.06 134 ILE 0.66 1.04 0.18 -0.99 2.08 135 ILE 0.71 1.30 0.76 -1.05 1.83 136 ARG 0.49 0.81 0.69 -0.46 1.66 137 VAL 0.78 1.52 1.55 0.67 2.42 138 LYS 0.63 1.41 1.24 0.06 2.08 CC Z-SCORE RHO-AVG N MEAN: 0.61 1.17 1.61 110 Comparison of resolve model and input model: ----RESOLVE model----- -----Input model---- DIST (A) 1 N TYR 11 N TYR 11 0.4 2 CA TYR 11 CA TYR 11 0.6 3 C TYR 11 C TYR 11 0.6 4 O TYR 11 O TYR 11 0.6 5 CB TYR 11 CB TYR 11 0.7 6 CG TYR 11 CG TYR 11 0.6 7 CD1 TYR 11 CD2 TYR 11 0.6 8 CD2 TYR 11 CD1 TYR 11 0.7 9 CE1 TYR 11 CE2 TYR 11 0.6 10 CE2 TYR 11 CE1 TYR 11 0.7 11 CZ TYR 11 CZ TYR 11 0.6 12 OH TYR 11 OH TYR 11 0.7 13 N VAL 12 N VAL 12 0.7 14 CA VAL 12 CA VAL 12 0.7 15 C VAL 12 C VAL 12 0.7 16 O VAL 12 O VAL 12 0.9 17 CB VAL 12 CB VAL 12 0.7 18 CG1 VAL 12 CG1 VAL 12 2.6 19 CG2 VAL 12 CG2 VAL 12 2.6 20 N GLU 13 N GLU 13 0.4 21 CA GLU 13 CA GLU 13 0.4 22 C GLU 13 C GLU 13 0.3 23 O GLU 13 O GLU 13 0.3 24 CB GLU 13 CB GLU 13 0.5 25 CG GLU 13 CG GLU 13 0.6 26 CD GLU 13 CD GLU 13 0.8 27 OE1 GLU 13 OE1 GLU 13 1.1 28 OE2 GLU 13 OE2 GLU 13 1.5 29 N ALA 14 N ALA 14 0.2 30 CA ALA 14 CA ALA 14 0.4 31 C ALA 14 C ALA 14 0.4 32 O ALA 14 O ALA 14 0.5 33 CB ALA 14 CB ALA 14 0.6 34 N GLY 15 N GLY 15 0.2 35 CA GLY 15 CA GLY 15 0.4 36 C GLY 15 C GLY 15 0.4 37 O GLY 15 O GLY 15 0.8 38 N GLU 16 N GLU 16 0.2 39 CA GLU 16 CA GLU 16 0.3 40 C GLU 16 C GLU 16 0.4 41 O GLU 16 O GLU 16 0.6 42 CB GLU 16 CB GLU 16 0.5 43 CG GLU 16 CG GLU 16 0.2 44 CD GLU 16 CD GLU 16 0.3 45 OE1 GLU 16 OE2 GLU 16 0.9 46 OE2 GLU 16 OE1 GLU 16 0.7 47 N LEU 17 N LEU 17 0.3 48 CA LEU 17 CA LEU 17 0.4 49 C LEU 17 C LEU 17 0.5 50 O LEU 17 O LEU 17 0.5 51 CB LEU 17 CB LEU 17 0.3 52 CG LEU 17 CG LEU 17 0.4 53 CD1 LEU 17 CD1 LEU 17 0.5 54 CD2 LEU 17 CD2 LEU 17 0.4 55 N LYS 18 N LYS 18 0.6 56 CA LYS 18 CA LYS 18 0.5 57 C LYS 18 C LYS 18 0.3 58 O LYS 18 O LYS 18 0.6 59 CB LYS 18 CB LYS 18 0.9 60 CG LYS 18 CG LYS 18 1.1 61 CD LYS 18 CD LYS 18 0.9 62 CE LYS 18 CE LYS 18 0.4 63 NZ LYS 18 NZ LYS 18 0.7 64 N GLU 19 N GLU 19 0.3 65 CA GLU 19 CA GLU 19 0.2 66 C GLU 19 C GLU 19 0.3 67 O GLU 19 O GLU 19 0.3 68 CB GLU 19 CB GLU 19 0.4 69 CG GLU 19 CG GLU 19 0.3 70 CD GLU 19 CD GLU 19 0.6 71 OE1 GLU 19 OE1 GLU 19 1.0 72 OE2 GLU 19 OE2 GLU 19 0.5 73 N GLY 20 N GLY 20 0.2 74 CA GLY 20 CA GLY 20 0.2 75 C GLY 20 C GLY 20 0.2 76 O GLY 20 O GLY 20 0.2 77 N SER 21 N SER 21 0.3 78 CA SER 21 CA SER 21 0.3 79 C SER 21 C SER 21 0.3 80 O SER 21 O SER 21 0.3 81 CB SER 21 CB SER 21 0.6 82 OG SER 21 OG SER 21 0.5 83 N TYR 22 N TYR 22 1.2 84 CA TYR 22 CA TYR 22 0.5 85 C TYR 22 C TYR 22 0.4 86 O TYR 22 O TYR 22 0.6 87 CB TYR 22 CB TYR 22 0.8 88 CG TYR 22 CG TYR 22 0.7 89 CD1 TYR 22 CD1 TYR 22 0.9 90 CD2 TYR 22 CD2 TYR 22 0.6 91 CE1 TYR 22 CE1 TYR 22 1.0 92 CE2 TYR 22 CE2 TYR 22 0.6 93 CZ TYR 22 CZ TYR 22 0.7 94 OH TYR 22 OH TYR 22 0.7 95 N VAL 23 N VAL 23 0.5 96 CA VAL 23 CA VAL 23 0.9 97 C VAL 23 C VAL 23 0.8 98 O VAL 23 O VAL 23 0.8 99 CB VAL 23 CB VAL 23 1.2 100 CG1 VAL 23 CG1 VAL 23 3.3 101 CG2 VAL 23 CG2 VAL 23 2.4 102 N VAL 24 N VAL 24 0.6 103 CA VAL 24 CA VAL 24 0.4 104 C VAL 24 C VAL 24 0.3 105 O VAL 24 O VAL 24 0.4 106 CB VAL 24 CB VAL 24 0.6 107 CG1 VAL 24 CG1 VAL 24 0.6 108 CG2 VAL 24 CG2 VAL 24 1.0 109 N ILE 25 N ILE 25 0.5 110 CA ILE 25 CA ILE 25 0.6 111 C ILE 25 C ILE 25 0.5 112 O ILE 25 O ILE 25 0.5 113 CB ILE 25 CB ILE 25 0.7 114 CG1 ILE 25 CG1 ILE 25 0.5 115 CG2 ILE 25 CG2 ILE 25 0.9 116 CD1 ILE 25 CD1 ILE 25 0.4 117 N ASP 26 N ASP 26 0.6 118 CA ASP 26 CA ASP 26 0.7 119 C ASP 26 C ASP 26 0.8 120 O ASP 26 O ASP 26 0.8 121 CB ASP 26 CB ASP 26 0.5 122 CG ASP 26 CG ASP 26 0.7 123 OD1 ASP 26 OD1 ASP 26 1.0 124 OD2 ASP 26 OD2 ASP 26 0.8 125 N GLY 27 N GLY 27 0.8 126 CA GLY 27 CA GLY 27 1.0 127 C GLY 27 C GLY 27 1.0 128 O GLY 27 O GLY 27 1.1 129 N GLU 28 N GLU 28 0.8 130 CA GLU 28 CA GLU 28 0.9 131 C GLU 28 C GLU 28 0.7 132 O GLU 28 O GLU 28 0.6 133 CB GLU 28 CB GLU 28 1.1 134 CG GLU 28 CG GLU 28 2.6 135 CD GLU 28 CD GLU 28 1.1 136 OE1 GLU 28 OE1 GLU 28 1.8 137 OE2 GLU 28 OE1 GLU 28 1.2 138 N PRO 29 N PRO 29 0.7 139 CA PRO 29 CA PRO 29 0.5 140 C PRO 29 C PRO 29 0.6 141 O PRO 29 O PRO 29 0.8 142 CB PRO 29 CB PRO 29 0.6 143 CG PRO 29 CG PRO 29 0.9 144 CD PRO 29 CD PRO 29 0.8 145 N CYS 30 N CYS 30 0.8 146 CA CYS 30 CA CYS 30 0.7 147 C CYS 30 C CYS 30 0.5 148 O CYS 30 O CYS 30 0.4 149 CB CYS 30 CB CYS 30 0.7 150 SG CYS 30 SG CYS 30 0.9 151 N ARG 31 N ARG 31 0.4 152 CA ARG 31 CA ARG 31 0.3 153 C ARG 31 C ARG 31 0.1 154 O ARG 31 O ARG 31 0.3 155 CB ARG 31 CB ARG 31 0.5 156 CG ARG 31 CG ARG 31 0.8 157 CD ARG 31 CD ARG 31 1.0 158 NE ARG 31 NE ARG 31 1.3 159 CZ ARG 31 CZ ARG 31 1.3 160 NH1 ARG 31 NH1 ARG 31 3.5 161 NH2 ARG 31 NH2 ARG 31 1.1 162 N VAL 32 N VAL 32 0.2 163 CA VAL 32 CA VAL 32 0.2 164 C VAL 32 C VAL 32 0.5 165 O VAL 32 O VAL 32 0.8 166 CB VAL 32 CB VAL 32 0.3 167 CG1 VAL 32 CG1 VAL 32 0.5 168 CG2 VAL 32 CG2 VAL 32 0.3 169 N VAL 33 N VAL 33 0.5 170 CA VAL 33 CA VAL 33 0.6 171 C VAL 33 C VAL 33 0.3 172 O VAL 33 O VAL 33 0.5 173 CB VAL 33 CB VAL 33 0.8 174 CG1 VAL 33 CG1 VAL 33 1.1 175 CG2 VAL 33 CG2 VAL 33 0.8 176 N GLU 34 N GLU 34 0.6 177 CA GLU 34 CA GLU 34 0.3 178 C GLU 34 C GLU 34 0.4 179 O GLU 34 O GLU 34 0.9 180 CB GLU 34 CB GLU 34 0.5 181 CG GLU 34 CG GLU 34 1.9 182 CD GLU 34 CD GLU 34 1.5 183 OE1 GLU 34 OE1 GLU 34 0.8 184 OE2 GLU 34 OE1 GLU 34 1.4 185 N ILE 35 N ILE 35 0.2 186 CA ILE 35 CA ILE 35 0.3 187 C ILE 35 C ILE 35 0.4 188 O ILE 35 O ILE 35 0.5 189 CB ILE 35 CB ILE 35 0.5 190 CG1 ILE 35 CG1 ILE 35 0.6 191 CG2 ILE 35 CG2 ILE 35 1.0 192 CD1 ILE 35 CD1 ILE 35 2.0 193 N GLU 36 N GLU 36 0.6 194 CA GLU 36 CA GLU 36 0.7 195 C GLU 36 O GLU 36 0.6 196 O GLU 36 O GLU 36 0.7 197 CB GLU 36 CB GLU 36 0.6 198 CG GLU 36 CG GLU 36 1.6 199 CD GLU 36 CD GLU 36 1.5 200 OE1 GLU 36 OE1 GLU 36 1.1 201 OE2 GLU 36 OE1 GLU 36 1.5 202 N LYS 37 N LYS 37 0.7 203 CA LYS 37 CA LYS 37 0.7 204 C LYS 37 C LYS 37 0.5 205 O LYS 37 O LYS 37 0.5 206 CB LYS 37 CB LYS 37 1.1 207 CG LYS 37 CG LYS 37 1.5 208 CD LYS 37 CD LYS 37 1.4 209 CE LYS 37 CE LYS 37 1.3 210 NZ LYS 37 NZ LYS 37 1.4 211 N SER 38 N SER 38 0.6 212 CA SER 38 CA SER 38 0.6 213 C SER 38 C SER 38 0.5 214 O SER 38 O SER 38 1.1 215 CB SER 38 CB SER 38 0.7 216 OG SER 38 OG SER 38 0.7 217 N LYS 39 N LYS 39 1.0 218 CA LYS 39 CA LYS 39 0.7 219 C LYS 39 C LYS 39 0.5 220 O LYS 39 O LYS 39 0.5 221 CB LYS 39 CB LYS 39 0.9 222 CG LYS 39 CG LYS 39 0.8 223 CD LYS 39 CD LYS 39 1.3 224 CE LYS 39 CE LYS 39 1.0 225 NZ LYS 39 NZ LYS 39 0.5 226 N GLY 58 N GLY 58 0.5 227 CA GLY 58 CA GLY 58 0.7 228 C GLY 58 C GLY 58 0.5 229 O GLY 58 O GLY 58 0.3 230 N GLY 59 N GLY 59 0.6 231 CA GLY 59 CA GLY 59 0.4 232 C GLY 59 C GLY 59 0.3 233 O GLY 59 O GLY 59 0.6 234 N LYS 60 N LYS 60 0.5 235 CA LYS 60 CA LYS 60 0.3 236 C LYS 60 C LYS 60 0.2 237 O LYS 60 O LYS 60 0.4 238 CB LYS 60 CB LYS 60 0.4 239 CG LYS 60 CG LYS 60 0.3 240 CD LYS 60 CD LYS 60 0.6 241 CE LYS 60 CE LYS 60 0.7 242 NZ LYS 60 NZ LYS 60 0.8 243 N ARG 61 N ARG 61 0.4 244 CA ARG 61 CA ARG 61 0.4 245 C ARG 61 C ARG 61 0.4 246 O ARG 61 O ARG 61 0.8 247 CB ARG 61 CB ARG 61 0.5 248 CG ARG 61 CG ARG 61 0.5 249 CD ARG 61 CD ARG 61 0.6 250 NE ARG 61 NE ARG 61 0.9 251 CZ ARG 61 CZ ARG 61 1.2 252 NH1 ARG 61 NH1 ARG 61 2.2 253 NH2 ARG 61 NH2 ARG 61 1.4 254 N THR 62 N THR 62 0.5 255 CA THR 62 CA THR 62 0.3 256 C THR 62 C THR 62 0.3 257 O THR 62 O THR 62 0.3 258 CB THR 62 CB THR 62 0.3 259 OG1 THR 62 OG1 THR 62 0.5 260 CG2 THR 62 CG2 THR 62 0.8 261 N LEU 63 N LEU 63 0.2 262 CA LEU 63 CA LEU 63 0.5 263 C LEU 63 C LEU 63 0.6 264 O LEU 63 O LEU 63 0.9 265 CB LEU 63 CB LEU 63 0.7 266 CG LEU 63 CG LEU 63 1.0 267 CD1 LEU 63 CD1 LEU 63 1.1 268 CD2 LEU 63 CD2 LEU 63 1.9 269 N SER 64 N SER 64 0.3 270 CA SER 64 CA SER 64 0.4 271 C SER 64 C SER 64 0.2 272 O SER 64 O SER 64 0.2 273 CB SER 64 CB SER 64 0.4 274 OG SER 64 OG SER 64 1.6 275 N LEU 65 N LEU 65 0.1 276 CA LEU 65 CA LEU 65 0.2 277 C LEU 65 C LEU 65 0.2 278 O LEU 65 O LEU 65 0.5 279 CB LEU 65 CB LEU 65 0.3 280 CG LEU 65 CG LEU 65 0.4 281 CD1 LEU 65 CD1 LEU 65 2.2 282 CD2 LEU 65 CD2 LEU 65 2.5 283 N PRO 66 N PRO 66 2.4 284 CA PRO 66 CA PRO 66 0.3 285 C PRO 66 C PRO 66 0.1 286 O PRO 66 O PRO 66 0.4 287 CB PRO 66 CB PRO 66 2.8 288 N VAL 67 N VAL 67 0.3 289 CA VAL 67 CA VAL 67 0.5 290 C VAL 67 C VAL 67 0.4 291 O VAL 67 O VAL 67 0.5 292 CB VAL 67 CB VAL 67 0.6 293 CG1 VAL 67 CG1 VAL 67 2.8 294 CG2 VAL 67 CG2 VAL 67 2.4 295 N ASP 68 N ASP 68 0.5 296 CA ASP 68 CA ASP 68 0.3 297 C ASP 68 C ASP 68 0.3 298 O ASP 68 O ASP 68 1.0 299 CB ASP 68 CB ASP 68 0.7 300 CG ASP 68 CG ASP 68 0.5 301 OD1 ASP 68 OD1 ASP 68 0.4 302 OD2 ASP 68 OD2 ASP 68 1.2 303 N ALA 69 N ALA 69 0.4 304 CA ALA 69 CA ALA 69 0.2 305 C ALA 69 C ALA 69 0.3 306 O ALA 69 O ALA 69 0.5 307 CB ALA 69 CB ALA 69 0.2 308 N GLN 70 N GLN 70 0.4 309 CA GLN 70 CA GLN 70 0.4 310 C GLN 70 C GLN 70 0.4 311 O GLN 70 O GLN 70 0.6 312 CB GLN 70 CB GLN 70 0.4 313 CG GLN 70 CG GLN 70 0.6 314 CD GLN 70 CD GLN 70 0.4 315 OE1 GLN 70 OE1 GLN 70 0.6 316 NE2 GLN 70 NE2 GLN 70 0.6 317 N VAL 71 N VAL 71 0.4 318 CA VAL 71 CA VAL 71 0.4 319 C VAL 71 C VAL 71 0.4 320 O VAL 71 O VAL 71 0.5 321 CB VAL 71 CB VAL 71 0.6 322 CG1 VAL 71 CG1 VAL 71 2.3 323 CG2 VAL 71 CG2 VAL 71 2.4 324 N GLU 72 N GLU 72 0.3 325 CA GLU 72 CA GLU 72 0.4 326 C GLU 72 C GLU 72 0.5 327 O GLU 72 O GLU 72 0.5 328 CB GLU 72 CB GLU 72 0.3 329 CG GLU 72 CG GLU 72 0.6 330 CD GLU 72 CD GLU 72 0.5 331 OE1 GLU 72 OE1 GLU 72 0.8 332 OE2 GLU 72 OE2 GLU 72 0.6 333 N VAL 73 N VAL 73 0.5 334 CA VAL 73 CA VAL 73 0.7 335 C VAL 73 C VAL 73 0.7 336 O VAL 73 O VAL 73 1.2 337 CB VAL 73 CB VAL 73 0.6 338 CG1 VAL 73 CG1 VAL 73 2.1 339 CG2 VAL 73 CG2 VAL 73 2.8 340 N PRO 74 N PRO 74 0.1 341 CA PRO 74 CA PRO 74 0.2 342 C PRO 74 C PRO 74 0.2 343 O PRO 74 O PRO 74 0.5 344 CB PRO 74 CB PRO 74 0.3 345 CG PRO 74 CG PRO 74 0.3 346 CD PRO 74 CD PRO 74 0.5 347 N ILE 75 N ILE 75 0.4 348 CA ILE 75 CA ILE 75 0.2 349 C ILE 75 C ILE 75 0.2 350 O ILE 75 O ILE 75 0.5 351 CB ILE 75 CB ILE 75 0.2 352 CG1 ILE 75 CG1 ILE 75 0.2 353 CG2 ILE 75 CG2 ILE 75 0.1 354 CD1 ILE 75 CD1 ILE 75 0.2 355 N ILE 76 N ILE 76 0.2 356 CA ILE 76 CA ILE 76 0.1 357 C ILE 76 C ILE 76 0.2 358 O ILE 76 O ILE 76 0.3 359 CB ILE 76 CB ILE 76 0.2 360 CG1 ILE 76 CG1 ILE 76 0.6 361 CG2 ILE 76 CG2 ILE 76 0.1 362 CD1 ILE 76 CD1 ILE 76 1.3 363 N GLU 77 N GLU 77 0.4 364 CA GLU 77 CA GLU 77 0.4 365 C GLU 77 C GLU 77 0.3 366 O GLU 77 O GLU 77 0.4 367 CB GLU 77 CB GLU 77 0.4 368 CG GLU 77 CG GLU 77 0.6 369 CD GLU 77 CD GLU 77 0.8 370 OE1 GLU 77 OE1 GLU 77 1.3 371 OE2 GLU 77 OE1 GLU 77 0.9 372 N LYS 78 N LYS 78 0.5 373 CA LYS 78 CA LYS 78 0.4 374 C LYS 78 C LYS 78 0.4 375 O LYS 78 O LYS 78 0.3 376 CB LYS 78 CB LYS 78 0.3 377 CG LYS 78 CG LYS 78 0.5 378 CD LYS 78 CD LYS 78 0.5 379 CE LYS 78 CE LYS 78 0.7 380 NZ LYS 78 NZ LYS 78 0.9 381 N PHE 79 N PHE 79 0.5 382 CA PHE 79 CA PHE 79 0.9 383 C PHE 79 C PHE 79 0.6 384 O PHE 79 O PHE 79 0.5 385 CB PHE 79 CB PHE 79 1.7 386 N THR 80 N THR 80 0.7 387 CA THR 80 CA THR 80 0.5 388 C THR 80 C THR 80 0.5 389 O THR 80 O THR 80 0.5 390 CB THR 80 CB THR 80 0.9 391 OG1 THR 80 OG1 THR 80 1.3 392 CG2 THR 80 CG2 THR 80 1.0 393 N ALA 81 N ALA 81 0.6 394 CA ALA 81 CA ALA 81 0.7 395 C ALA 81 C ALA 81 0.3 396 O ALA 81 O ALA 81 0.6 397 CB ALA 81 CB ALA 81 1.2 398 N GLN 82 N GLN 82 0.5 399 CA GLN 82 CA GLN 82 0.5 400 C GLN 82 C GLN 82 0.4 401 O GLN 82 O GLN 82 0.4 402 CB GLN 82 CB GLN 82 1.1 403 CG GLN 82 CG GLN 82 3.5 404 CD GLN 82 CD GLN 82 4.4 405 OE1 GLN 82 OE1 GLN 82 4.1 406 NE2 GLN 82 OE1 GLN 82 4.9 407 N ILE 83 N ILE 83 0.4 408 CA ILE 83 CA ILE 83 0.4 409 C ILE 83 C ILE 83 0.4 410 O ILE 83 O ILE 83 0.5 411 CB ILE 83 CB ILE 83 0.6 412 CG1 ILE 83 CG1 ILE 83 0.9 413 CG2 ILE 83 CG2 ILE 83 0.6 414 CD1 ILE 83 CD1 ILE 83 1.4 415 N LEU 84 N LEU 84 0.7 416 CA LEU 84 CA LEU 84 0.7 417 C LEU 84 C LEU 84 0.7 418 O LEU 84 O LEU 84 0.9 419 CB LEU 84 CB LEU 84 0.7 420 CG LEU 84 CG LEU 84 0.6 421 CD1 LEU 84 CD1 LEU 84 0.8 422 CD2 LEU 84 CD2 LEU 84 0.5 423 N SER 85 N SER 85 0.6 424 CA SER 85 CA SER 85 0.6 425 C SER 85 C SER 85 0.4 426 O SER 85 O SER 85 0.9 427 CB SER 85 CB SER 85 1.0 428 OG SER 85 OG SER 85 1.3 429 N VAL 86 N VAL 86 0.3 430 CA VAL 86 CA VAL 86 0.4 431 C VAL 86 C VAL 86 0.3 432 O VAL 86 O VAL 86 0.7 433 CB VAL 86 CB VAL 86 0.6 434 CG1 VAL 86 CG1 VAL 86 1.1 435 CG2 VAL 86 CG2 VAL 86 1.0 436 N SER 87 N SER 87 0.9 437 CA SER 87 CA SER 87 0.7 438 C SER 87 C SER 87 0.4 439 O SER 87 O SER 87 0.8 440 CB SER 87 CB SER 87 0.9 441 OG SER 87 OG SER 87 0.6 442 N GLY 88 N GLY 88 0.8 443 CA GLY 88 CA GLY 88 0.8 444 C GLY 88 C GLY 88 0.8 445 O GLY 88 O GLY 88 0.9 446 N ASP 89 C ASP 89 2.6 447 CA ASP 89 CA ASP 89 0.5 448 C ASP 89 C ASP 89 0.3 449 O ASP 89 O ASP 89 0.4 450 CB ASP 89 CB ASP 89 2.4 451 CG ASP 89 CG ASP 89 3.6 452 OD1 ASP 89 OD1 ASP 89 4.2 453 OD2 ASP 89 OD1 ASP 89 3.8 454 N VAL 90 N VAL 90 0.4 455 CA VAL 90 CA VAL 90 0.3 456 C VAL 90 C VAL 90 0.3 457 O VAL 90 O VAL 90 0.5 458 CB VAL 90 CB VAL 90 0.2 459 CG1 VAL 90 CG1 VAL 90 0.1 460 CG2 VAL 90 CG2 VAL 90 0.4 461 N ILE 91 N ILE 91 0.5 462 CA ILE 91 CA ILE 91 0.5 463 C ILE 91 C ILE 91 0.5 464 O ILE 91 O ILE 91 0.4 465 CB ILE 91 CB ILE 91 0.4 466 CG1 ILE 91 CG1 ILE 91 0.2 467 CG2 ILE 91 CG2 ILE 91 0.7 468 CD1 ILE 91 CD1 ILE 91 2.5 469 N GLN 92 N GLN 92 0.3 470 CA GLN 92 CA GLN 92 0.4 471 C GLN 92 C GLN 92 0.5 472 O GLN 92 O GLN 92 0.5 473 CB GLN 92 CB GLN 92 0.5 474 CG GLN 92 CG GLN 92 0.8 475 CD GLN 92 CD GLN 92 1.1 476 OE1 GLN 92 NE2 GLN 92 0.9 477 NE2 GLN 92 NE2 GLN 92 1.6 478 N LEU 93 N LEU 93 0.5 479 CA LEU 93 CA LEU 93 0.6 480 C LEU 93 C LEU 93 0.4 481 O LEU 93 O LEU 93 0.2 482 CB LEU 93 CB LEU 93 0.8 483 CG LEU 93 CG LEU 93 0.8 484 CD1 LEU 93 CD1 LEU 93 2.2 485 CD2 LEU 93 CD2 LEU 93 2.9 486 N MET 94 N MET 94 0.6 487 CA MET 94 CA MET 94 0.6 488 C MET 94 C MET 94 0.6 489 O MET 94 O MET 94 0.8 490 CB MET 94 CB MET 94 0.8 491 CG MET 94 CG MET 94 0.9 492 SD MET 94 SD MET 94 1.5 493 CE MET 94 CE MET 94 1.7 494 N ASP 95 N ASP 95 0.4 495 CA ASP 95 CA ASP 95 0.5 496 C ASP 95 C ASP 95 0.5 497 O ASP 95 O ASP 95 0.5 498 CB ASP 95 CB ASP 95 0.8 499 CG ASP 95 CG ASP 95 0.4 500 OD1 ASP 95 OD1 ASP 95 1.0 501 OD2 ASP 95 OD2 ASP 95 1.1 502 N MET 96 N MET 96 0.6 503 CA MET 96 CA MET 96 0.8 504 C MET 96 C MET 96 0.6 505 O MET 96 O MET 96 0.9 506 CB MET 96 CB MET 96 1.3 507 CG MET 96 CG MET 96 1.7 508 SD MET 96 SD MET 96 1.8 509 CE MET 96 CE MET 96 2.2 510 N ARG 97 N ARG 97 0.4 511 CA ARG 97 CA ARG 97 0.4 512 C ARG 97 C ARG 97 0.4 513 O ARG 97 O ARG 97 0.4 514 CB ARG 97 CB ARG 97 0.5 515 CG ARG 97 CG ARG 97 0.5 516 CD ARG 97 CD ARG 97 0.4 517 NE ARG 97 NE ARG 97 0.5 518 CZ ARG 97 CZ ARG 97 0.5 519 NH1 ARG 97 NH1 ARG 97 1.2 520 NH2 ARG 97 NH2 ARG 97 0.5 521 N ASP 98 N ASP 98 0.2 522 CA ASP 98 CA ASP 98 0.4 523 C ASP 98 C ASP 98 0.2 524 O ASP 98 O ASP 98 0.2 525 CB ASP 98 CB ASP 98 0.6 526 CG ASP 98 CG ASP 98 0.7 527 OD1 ASP 98 OD1 ASP 98 0.7 528 OD2 ASP 98 OD2 ASP 98 1.1 529 N TYR 99 N TYR 99 0.3 530 CA TYR 99 CA TYR 99 0.3 531 C TYR 99 C TYR 99 0.4 532 O TYR 99 O TYR 99 0.5 533 CB TYR 99 CB TYR 99 0.6 534 CG TYR 99 CG TYR 99 1.3 535 CD1 TYR 99 CD2 TYR 99 1.6 536 CD2 TYR 99 CD2 TYR 99 0.8 537 CE1 TYR 99 CE2 TYR 99 2.1 538 CE2 TYR 99 CE2 TYR 99 0.4 539 CZ TYR 99 CZ TYR 99 2.4 540 OH TYR 99 OH TYR 99 2.9 541 N LYS 100 N LYS 100 0.5 542 CA LYS 100 CA LYS 100 0.5 543 C LYS 100 C LYS 100 0.2 544 O LYS 100 O LYS 100 0.2 545 CB LYS 100 CB LYS 100 0.7 546 CG LYS 100 CG LYS 100 0.7 547 CD LYS 100 CD LYS 100 1.1 548 CE LYS 100 CE LYS 100 1.2 549 NZ LYS 100 NZ LYS 100 2.6 550 N THR 101 N THR 101 0.2 551 CA THR 101 CA THR 101 0.3 552 C THR 101 C THR 101 0.2 553 O THR 101 O THR 101 0.4 554 CB THR 101 CB THR 101 0.7 555 OG1 THR 101 OG1 THR 101 0.8 556 CG2 THR 101 CG2 THR 101 0.8 557 N ILE 102 N ILE 102 0.2 558 CA ILE 102 CA ILE 102 0.2 559 C ILE 102 C ILE 102 0.1 560 O ILE 102 O ILE 102 0.1 561 CB ILE 102 CB ILE 102 0.4 562 CG1 ILE 102 CG1 ILE 102 0.9 563 CG2 ILE 102 CG2 ILE 102 0.3 564 CD1 ILE 102 CD1 ILE 102 1.5 565 N GLU 103 N GLU 103 0.2 566 CA GLU 103 CA GLU 103 0.2 567 C GLU 103 C GLU 103 0.2 568 O GLU 103 O GLU 103 0.2 569 CB GLU 103 CB GLU 103 0.5 570 CG GLU 103 CG GLU 103 0.7 571 CD GLU 103 CD GLU 103 0.7 572 OE1 GLU 103 OE1 GLU 103 1.3 573 OE2 GLU 103 OE1 GLU 103 1.1 574 N VAL 104 N VAL 104 0.5 575 CA VAL 104 CA VAL 104 0.4 576 C VAL 104 C VAL 104 0.3 577 O VAL 104 O VAL 104 0.4 578 CB VAL 104 CB VAL 104 0.4 579 CG1 VAL 104 CG1 VAL 104 0.5 580 CG2 VAL 104 CG2 VAL 104 0.4 581 N PRO 105 N PRO 105 0.3 582 CA PRO 105 CA PRO 105 0.4 583 C PRO 105 C PRO 105 0.4 584 O PRO 105 O PRO 105 0.5 585 CB PRO 105 CB PRO 105 0.6 586 CG PRO 105 CG PRO 105 0.8 587 CD PRO 105 CD PRO 105 0.4 588 N MET 106 N MET 106 0.4 589 CA MET 106 CA MET 106 0.4 590 C MET 106 C MET 106 0.3 591 O MET 106 O MET 106 0.3 592 CB MET 106 CB MET 106 0.5 593 CG MET 106 CG MET 106 2.0 594 SD MET 106 SD MET 106 0.3 595 CE MET 106 CE MET 106 2.9 596 N LYS 107 N LYS 107 0.6 597 CA LYS 107 CA LYS 107 0.4 598 C LYS 107 C LYS 107 0.3 599 O LYS 107 O LYS 107 0.3 600 CB LYS 107 CB LYS 107 0.3 601 CG LYS 107 CG LYS 107 0.5 602 CD LYS 107 CD LYS 107 0.5 603 CE LYS 107 CE LYS 107 0.8 604 NZ LYS 107 NZ LYS 107 1.3 605 N TYR 108 N TYR 108 0.4 606 CA TYR 108 CA TYR 108 0.6 607 C TYR 108 C TYR 108 0.5 608 O TYR 108 O TYR 108 0.6 609 CB TYR 108 CB TYR 108 0.8 610 CG TYR 108 CG TYR 108 0.6 611 CD1 TYR 108 CD1 TYR 108 1.1 612 CD2 TYR 108 CD1 TYR 108 1.8 613 CE1 TYR 108 CE1 TYR 108 1.3 614 CE2 TYR 108 CE1 TYR 108 1.6 615 CZ TYR 108 CZ TYR 108 0.4 616 OH TYR 108 OH TYR 108 0.4 617 N VAL 109 N VAL 109 0.5 618 CA VAL 109 CA VAL 109 0.5 619 C VAL 109 C VAL 109 0.6 620 O VAL 109 O VAL 109 0.9 621 CB VAL 109 CB VAL 109 0.4 622 CG1 VAL 109 CG1 VAL 109 0.5 623 CG2 VAL 109 CG2 VAL 109 0.2 624 N GLU 110 N GLU 110 0.5 625 CA GLU 110 CA GLU 110 0.5 626 C GLU 110 C GLU 110 0.3 627 O GLU 110 O GLU 110 0.3 628 CB GLU 110 CB GLU 110 0.8 629 CG GLU 110 CG GLU 110 1.2 630 CD GLU 110 CD GLU 110 0.7 631 OE1 GLU 110 OE1 GLU 110 1.2 632 OE2 GLU 110 OE2 GLU 110 1.1 633 N GLU 111 N GLU 111 0.1 634 CA GLU 111 CA GLU 111 0.3 635 C GLU 111 C GLU 111 0.2 636 O GLU 111 O GLU 111 0.6 637 CB GLU 111 CB GLU 111 1.0 638 CG GLU 111 CG GLU 111 2.4 639 CD GLU 111 CD GLU 111 0.9 640 OE1 GLU 111 OE2 GLU 111 0.7 641 OE2 GLU 111 OE1 GLU 111 1.6 642 N GLU 112 N GLU 112 0.6 643 CA GLU 112 CA GLU 112 0.6 644 C GLU 112 C GLU 112 0.2 645 O GLU 112 O GLU 112 0.7 646 CB GLU 112 CB GLU 112 0.9 647 CG GLU 112 CG GLU 112 2.4 648 CD GLU 112 CD GLU 112 4.2 649 OE1 GLU 112 OE2 GLU 112 4.1 650 OE2 GLU 112 OE2 GLU 112 6.1 651 N ALA 113 N ALA 113 1.6 652 CA ALA 113 CA ALA 113 0.7 653 C ALA 113 C ALA 113 0.3 654 O ALA 113 O ALA 113 0.1 655 CB ALA 113 CB ALA 113 0.9 656 N LYS 114 N LYS 114 0.6 657 CA LYS 114 CA LYS 114 0.6 658 C LYS 114 C LYS 114 0.2 659 O LYS 114 O LYS 114 0.2 660 CB LYS 114 CB LYS 114 1.0 661 CG LYS 114 CG LYS 114 1.2 662 CD LYS 114 CD LYS 114 1.3 663 CE LYS 114 CE LYS 114 0.9 664 NZ LYS 114 NZ LYS 114 1.6 665 N GLY 115 N GLY 115 0.3 666 CA GLY 115 CA GLY 115 0.5 667 C GLY 115 C GLY 115 0.6 668 O GLY 115 O GLY 115 1.1 669 N ARG 116 N ARG 116 0.4 670 CA ARG 116 CA ARG 116 0.7 671 C ARG 116 C ARG 116 0.5 672 O ARG 116 O ARG 116 0.6 673 CB ARG 116 CB ARG 116 1.1 674 CG ARG 116 CG ARG 116 1.4 675 CD ARG 116 CD ARG 116 0.6 676 NE ARG 116 NE ARG 116 1.3 677 CZ ARG 116 CZ ARG 116 0.4 678 NH1 ARG 116 NH1 ARG 116 2.1 679 NH2 ARG 116 NH2 ARG 116 2.1 680 N LEU 117 N LEU 117 0.9 681 CA LEU 117 CA LEU 117 0.7 682 C LEU 117 C LEU 117 0.7 683 O LEU 117 O LEU 117 0.7 684 CB LEU 117 CB LEU 117 0.7 685 CG LEU 117 CG LEU 117 0.5 686 CD1 LEU 117 CD1 LEU 117 0.5 687 CD2 LEU 117 CD2 LEU 117 0.7 688 N ALA 118 N ALA 118 0.8 689 CA ALA 118 CA ALA 118 0.9 690 C ALA 118 C ALA 118 0.9 691 O ALA 118 O ALA 118 0.9 692 CB ALA 118 CB ALA 118 1.1 693 N PRO 119 N PRO 119 0.7 694 CA PRO 119 CA PRO 119 0.6 695 C PRO 119 C PRO 119 0.6 696 O PRO 119 O PRO 119 0.6 697 CB PRO 119 CB PRO 119 0.3 698 CG PRO 119 CG PRO 119 0.1 699 CD PRO 119 CD PRO 119 0.2 700 N GLY 120 N GLY 120 0.6 701 CA GLY 120 CA GLY 120 0.6 702 C GLY 120 C GLY 120 0.6 703 O GLY 120 O GLY 120 0.9 704 N ALA 121 N ALA 121 0.1 705 CA ALA 121 CA ALA 121 0.2 706 C ALA 121 C ALA 121 0.1 707 O ALA 121 O ALA 121 0.3 708 CB ALA 121 CB ALA 121 0.5 709 N GLU 122 N GLU 122 0.4 710 CA GLU 122 CA GLU 122 0.3 711 C GLU 122 C GLU 122 0.2 712 O GLU 122 O GLU 122 0.2 713 CB GLU 122 CB GLU 122 0.3 714 CG GLU 122 CG GLU 122 0.6 715 CD GLU 122 CD GLU 122 0.4 716 OE1 GLU 122 OE1 GLU 122 1.1 717 OE2 GLU 122 OE2 GLU 122 0.6 718 N VAL 123 N VAL 123 0.8 719 CA VAL 123 CA VAL 123 0.5 720 C VAL 123 C VAL 123 0.5 721 O VAL 123 O VAL 123 0.5 722 CB VAL 123 CB VAL 123 0.3 723 CG1 VAL 123 CG1 VAL 123 0.5 724 CG2 VAL 123 CG2 VAL 123 0.4 725 N GLU 124 N GLU 124 0.3 726 CA GLU 124 CA GLU 124 0.5 727 C GLU 124 C GLU 124 0.4 728 O GLU 124 O GLU 124 0.5 729 CB GLU 124 CB GLU 124 0.5 730 CG GLU 124 CG GLU 124 1.2 731 CD GLU 124 CD GLU 124 0.3 732 OE1 GLU 124 OE1 GLU 124 0.5 733 OE2 GLU 124 OE2 GLU 124 1.7 734 N VAL 125 N VAL 125 0.3 735 CA VAL 125 CA VAL 125 0.2 736 C VAL 125 C VAL 125 0.2 737 O VAL 125 O VAL 125 0.2 738 CB VAL 125 CB VAL 125 0.3 739 CG1 VAL 125 CG1 VAL 125 0.8 740 CG2 VAL 125 CG2 VAL 125 0.4 741 N TRP 126 N TRP 126 0.2 742 CA TRP 126 CA TRP 126 0.2 743 C TRP 126 C TRP 126 0.2 744 O TRP 126 O TRP 126 0.2 745 CB TRP 126 CB TRP 126 0.2 746 CG TRP 126 CG TRP 126 0.2 747 CD1 TRP 126 CD1 TRP 126 0.3 748 CD2 TRP 126 CD2 TRP 126 0.2 749 NE1 TRP 126 NE1 TRP 126 0.3 750 CE2 TRP 126 CE2 TRP 126 0.2 751 CE3 TRP 126 CE3 TRP 126 0.2 752 CZ2 TRP 126 CZ2 TRP 126 0.1 753 CZ3 TRP 126 CZ3 TRP 126 0.3 754 CH2 TRP 126 CH2 TRP 126 0.2 755 N GLN 127 N GLN 127 0.3 756 CA GLN 127 CA GLN 127 0.3 757 C GLN 127 C GLN 127 0.5 758 O GLN 127 O GLN 127 0.6 759 CB GLN 127 CB GLN 127 0.3 760 CG GLN 127 CG GLN 127 0.4 761 CD GLN 127 CD GLN 127 0.3 762 OE1 GLN 127 NE2 GLN 127 0.9 763 NE2 GLN 127 OE1 GLN 127 0.9 764 N ILE 128 N ILE 128 0.3 765 CA ILE 128 CA ILE 128 0.4 766 C ILE 128 C ILE 128 0.4 767 O ILE 128 O ILE 128 0.3 768 CB ILE 128 CB ILE 128 0.3 769 CG1 ILE 128 CG1 ILE 128 0.3 770 CG2 ILE 128 CG2 ILE 128 0.5 771 CD1 ILE 128 CD1 ILE 128 0.9 772 N LEU 129 N LEU 129 0.4 773 CA LEU 129 CA LEU 129 0.2 774 C LEU 129 C LEU 129 0.3 775 O LEU 129 O LEU 129 0.4 776 CB LEU 129 CB LEU 129 0.3 777 CG LEU 129 CG LEU 129 0.3 778 CD1 LEU 129 CD1 LEU 129 0.4 779 CD2 LEU 129 CD2 LEU 129 0.5 780 N ASP 130 N ASP 130 0.1 781 CA ASP 130 CA ASP 130 0.3 782 C ASP 130 C ASP 130 0.3 783 O ASP 130 O ASP 130 0.6 784 CB ASP 130 CB ASP 130 0.9 785 CG ASP 130 CG ASP 130 1.0 786 OD1 ASP 130 OD2 ASP 130 2.4 787 OD2 ASP 130 OD2 ASP 130 0.6 788 N ARG 131 N ARG 131 0.3 789 CA ARG 131 CA ARG 131 0.5 790 C ARG 131 C ARG 131 0.3 791 O ARG 131 O ARG 131 0.3 792 CB ARG 131 CB ARG 131 0.7 793 CG ARG 131 CG ARG 131 1.0 794 CD ARG 131 CD ARG 131 1.2 795 NE ARG 131 NE ARG 131 1.3 796 CZ ARG 131 CZ ARG 131 1.5 797 NH1 ARG 131 NH1 ARG 131 1.0 798 NH2 ARG 131 NH2 ARG 131 3.1 799 N TYR 132 N TYR 132 0.5 800 CA TYR 132 CA TYR 132 0.7 801 C TYR 132 C TYR 132 0.5 802 O TYR 132 O TYR 132 0.3 803 CB TYR 132 CB TYR 132 1.0 804 CG TYR 132 CG TYR 132 0.6 805 CD1 TYR 132 CD2 TYR 132 0.6 806 CD2 TYR 132 CD1 TYR 132 0.7 807 CE1 TYR 132 CE2 TYR 132 0.3 808 CE2 TYR 132 CE1 TYR 132 0.7 809 CZ TYR 132 CZ TYR 132 0.4 810 OH TYR 132 OH TYR 132 0.8 811 N LYS 133 N LYS 133 0.5 812 CA LYS 133 CA LYS 133 0.5 813 C LYS 133 C LYS 133 0.5 814 O LYS 133 O LYS 133 0.6 815 CB LYS 133 CB LYS 133 0.6 816 CG LYS 133 CG LYS 133 0.7 817 CD LYS 133 CD LYS 133 0.8 818 CE LYS 133 CE LYS 133 0.8 819 NZ LYS 133 NZ LYS 133 1.1 820 N ILE 134 N ILE 134 0.5 821 CA ILE 134 CA ILE 134 0.6 822 C ILE 134 C ILE 134 0.4 823 O ILE 134 O ILE 134 0.6 824 CB ILE 134 CB ILE 134 1.8 825 CG1 ILE 134 CG1 ILE 134 0.9 826 CG2 ILE 134 CG2 ILE 134 3.8 827 CD1 ILE 134 CD1 ILE 134 1.8 828 N ILE 135 N ILE 135 0.7 829 CA ILE 135 CA ILE 135 0.7 830 C ILE 135 C ILE 135 0.6 831 O ILE 135 O ILE 135 0.5 832 CB ILE 135 CB ILE 135 1.7 833 CG1 ILE 135 CG1 ILE 135 0.8 834 CG2 ILE 135 CG2 ILE 135 3.6 835 CD1 ILE 135 CD1 ILE 135 2.1 836 N ARG 136 N ARG 136 0.7 837 CA ARG 136 CA ARG 136 0.6 838 C ARG 136 C ARG 136 0.7 839 O ARG 136 O ARG 136 1.0 840 CB ARG 136 CB ARG 136 0.8 841 CG ARG 136 CG ARG 136 1.0 842 CD ARG 136 CD ARG 136 1.0 843 NE ARG 136 NE ARG 136 3.5 844 CZ ARG 136 CZ ARG 136 5.2 845 NH1 ARG 136 NH1 ARG 136 5.8 846 NH2 ARG 136 NH2 ARG 136 7.2 847 N VAL 137 N VAL 137 0.5 848 CA VAL 137 CA VAL 137 0.4 849 C VAL 137 C VAL 137 0.5 850 O VAL 137 O VAL 137 1.0 851 CB VAL 137 CB VAL 137 0.9 852 CG1 VAL 137 CG1 VAL 137 0.8 853 CG2 VAL 137 CG2 VAL 137 1.3 854 N LYS 138 N LYS 138 0.6 855 CA LYS 138 CA LYS 138 1.0 856 C LYS 138 C LYS 138 3.5 857 O LYS 138 O LYS 138 5.2 858 CB LYS 138 CB LYS 138 1.5 859 CG LYS 138 CG LYS 138 4.1 860 CD LYS 138 CD GLU 122 5.4 861 CE LYS 138 CE LYS 138 8.7 862 NZ LYS 138 NZ LYS 78 9.7 863 N GLY 151 N GLY 44 0.9 864 CA GLY 151 CA GLY 44 0.9 865 C GLY 151 C GLY 44 0.7 866 O GLY 151 O GLY 44 0.5 867 N ALA 152 N SER 45 0.8 868 CA ALA 152 CA SER 45 0.8 869 C ALA 152 C SER 45 0.8 870 O ALA 152 O SER 45 0.8 871 CB ALA 152 CB SER 45 1.0 872 N ALA 153 N ALA 46 0.2 873 CA ALA 153 CA ALA 46 0.2 874 C ALA 153 C ALA 46 0.3 875 O ALA 153 O ALA 46 0.4 876 CB ALA 153 CB ALA 46 0.5 877 N ALA 154 N LYS 47 0.3 878 CA ALA 154 CA LYS 47 0.4 879 C ALA 154 C LYS 47 0.3 880 O ALA 154 O LYS 47 0.3 881 CB ALA 154 CB LYS 47 0.6 882 N ALA 155 N ALA 48 0.4 883 CA ALA 155 CA ALA 48 0.4 884 C ALA 155 C ALA 48 0.3 885 O ALA 155 O ALA 48 0.3 886 CB ALA 155 CB ALA 48 0.8 887 N ALA 156 N ARG 49 0.2 888 CA ALA 156 CA ARG 49 0.1 889 C ALA 156 C ARG 49 0.3 890 O ALA 156 O ARG 49 0.9 891 CB ALA 156 CB ARG 49 0.4 892 N ALA 157 N ILE 50 0.3 893 CA ALA 157 CA ILE 50 0.4 894 C ALA 157 C ILE 50 0.5 895 O ALA 157 O ILE 50 0.7 896 CB ALA 157 CB ILE 50 0.5 897 N ALA 158 N VAL 51 0.6 898 CA ALA 158 CA VAL 51 0.4 899 C ALA 158 C VAL 51 0.3 900 O ALA 158 O VAL 51 0.3 901 CB ALA 158 CB VAL 51 0.7 902 N ALA 159 N ALA 52 0.3 903 CA ALA 159 CA ALA 52 0.4 904 C ALA 159 C ALA 52 0.4 905 O ALA 159 O ALA 52 0.5 906 CB ALA 159 CB ALA 52 0.3 907 N ALA 160 N VAL 53 0.5 908 CA ALA 160 CA VAL 53 0.7 909 C ALA 160 C VAL 53 0.6 910 O ALA 160 O VAL 53 0.7 911 CB ALA 160 CB VAL 53 1.0 For 110 residues matched to sequence: Correct assignments: 110 Wrong: 0 Percent correct: 100.00 Mean distance for 440 main-chain atoms: 0.50 A; RMSD: 0.63 A Mean distance for 396 side-chain atoms: 1.04 A; RMSD: 1.38 A For 10 residues not matched to sequence: Mean distance for 40 main-chain atoms: 0.48 A; RMSD: 0.52 A Mean distance for 35 side-chain atoms: 1.75 A; RMSD: 2.96 A For all 120 residues in model: Mean distance for 480 main-chain atoms: 0.50 A; RMSD: 0.62 A Mean distance for 431 side-chain atoms: 1.10 A; RMSD: 1.57 A Generating map from model Finding best overall B and increment Recovered map with 78332 elements covers 37.0% of the asymmetric unit CC of recovered map with resolve map: Overall: 0.71 In overlap region: 0.75 Radius used for map calculation: 2.57 A Overall pseudo B-factor added to input B-factors: -12.7 B-factor increment for each atom past CB: 10.3 Setting B values based on fit to map and setting b_overall=0 beta_b=0 Writing coordinates of resolve model to: resolve.pdb Adding 3 HA sites to PDB file Also writing coordinates (after placing in same au as the input model) to "resolve_compare.pdb" ------- BUILD CYCLE 7 -------- Total of 4020 locations of helices/strands randomly shifted and re-used Last random offset: 1.59626365 0.0678267851 0.108269431 Reading in existing fragments file build cycle Read total of 706 fragments Reuse-chain: starting model-building with main-chain from input model with 911 atoms Using main-chain atoms without trimming to match density Done with starting model. Total of 710 fragments with 591 atoms placed. New number of fragments after reuse_chain: 710 Done with segment placement Total helix/strand locations included: 43 Skipped due to overlap with placed segments: 3776 Skipped due to overlap with other segments: 201 Single model to be created Model assembly cycle 1 Using all fragments this model assembly cycle Guess of number of copies of sequence in au: 1 Residues built and assigned to sequence with confidence > 95%: 110 Number of copies of molecule required: 1 Number of NCS copies expected: 1 Total number of chains used: 2 Mean gap length: 15 Defining 1 molecular center based on common center Summary of molecular assembly results: NCS copies: 1 Molecule: 1 Chain: 1 Link Mol Frag Start End N Overlap Length Radius Score 1 11 39 29 0 30.8 14.9 20.8 2 58 138 81 0 5.3 68.7 Total residues placed: 110 of 139 or 79% Residues built without side chains: 10 Total residues built: 120 or 86% Total score for this arrangement: 89.6 Build score = residues built + placed - 2* # of chains not assigned to sequence = 228. This build was no better than previous best... skipping it. ------- BUILD CYCLE 8 -------- Total of 4020 locations of helices/strands randomly shifted and re-used Last random offset: 0.041208446 0.0678267851 0.00279503642 Reading in existing fragments file build cycle Read total of 727 fragments Reuse-chain: starting model-building with main-chain from input model with 911 atoms Using main-chain atoms without trimming to match density Done with starting model. Total of 731 fragments with 591 atoms placed. New number of fragments after reuse_chain: 731 Done with segment placement Total helix/strand locations included: 40 Skipped due to overlap with placed segments: 3775 Skipped due to overlap with other segments: 205 Single model to be created Model assembly cycle 1 Using all fragments this model assembly cycle Guess of number of copies of sequence in au: 1 Residues built and assigned to sequence with confidence > 95%: 110 Number of copies of molecule required: 1 Number of NCS copies expected: 1 Total number of chains used: 2 Mean gap length: 15 Defining 1 molecular center based on common center Summary of molecular assembly results: NCS copies: 1 Molecule: 1 Chain: 1 Link Mol Frag Start End N Overlap Length Radius Score 1 11 39 29 0 30.8 14.9 20.8 2 58 138 81 0 5.3 68.7 Total residues placed: 110 of 139 or 79% Residues built without side chains: 10 Total residues built: 120 or 86% Total score for this arrangement: 89.6 Build score = residues built + placed - 2* # of chains not assigned to sequence = 228. This build was no better than previous best... skipping it. ===================================================================== Finished model-building. Best model written out on cycle 6 ===================================================================== Writing out 12 columns of data Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /usr/local/lib/solve/syminfo.lib WRITTEN OUTPUT MTZ FILE Logical Name: resolve.mtz Filename: resolve.mtz * Title: Resolve mtz file * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 Solve_mtz Solve_mtz Solve_mtz 113.9490 113.9490 32.4740 90.0000 90.0000 90.0000 0.97880 * Number of Columns = 12 * Number of Reflections = 12490 * Missing value set to NaN in input mtz file * Column Labels : H K L FP SIGFP PHIM FOMM HLAM HLBM HLCM HLDM FreeR_flag * Column Types : H H H F Q P W A A A A I * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - use crystal cells) 113.9490 113.9490 32.4740 90.0000 90.0000 90.0000 * Resolution Range : 0.00262 0.22672 ( 19.542 - 2.100 A ) * Sort Order : 0 0 0 0 0 * Space group = 'I 4' (number 79) CC of prob map with current map: 0.797933817 ********************************************************************** * * * NOTE: STARTING HIGH RESOLUTION LIMIT ADJUSTED TO 2.10 A * * (Use the keyword resolution to set a different value) * * * ********************************************************************** All done ..