#CCP4I VERSION CCP4Interface 1.3.12 #CCP4I SCRIPT LOG mr_analyse #CCP4I DATE 24 Jul 2003 11:42:17 #CCP4I USER mgwt #CCP4I PROJECT 2003test #CCP4I JOB_ID 156 #CCP4I SCRATCH /tmp/mgwt #CCP4I HOSTNAME bunyip #CCP4I PID 18360 ############################################################### ############################################################### ############################################################### ### CCP4 5.0: FFT ########## ############################################################### User: mgwt Run date: 24/ 7/2003 Run time: 11:42:17 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up. Data line--- title Analyse experimental data for cardiotoxin reso 10_3A(mr tutorial step 100) Data line--- PATTERSON Data line--- rholim 100.0 0.0 Data line--- resolution 10.0 3.0 Data line--- labin F1=F SIG1=SIGF Data line--- end Dataset id missing from COLUMN records in MTZ header. Making default assignments. >>>>>> CCP4 library signal mtz:Missing or incomplete dataset information in input file. (Warning) raised in MtzGet <<<<<< HEADER INFORMATION FROM INPUT MTZ FILE Logical Name: HKLIN Filename: /y/people/mgwt/CCP4/examples/tut2003/data/cardiotoxin.mtz * Title: cardiotoxine de Naja Nigricollis: J.Mol.Biol. 1994, V239, p-122:. * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 6 * Number of Reflections = 23438 * Missing value set to NaN in input mtz file * HISTORY for current MTZ file : From FREERFLAG, 9/27/99 17:36:44 with fraction 0.050 From f2mtz, 9/24/99 16:09:23 data from CAD on 9/27/99 * Column Labels : H K L F SIGF FreeR_flag * Column Types : H H H F Q I * Associated datasets : 0 0 0 0 0 0 * Cell Dimensions : (obsolete - use crystal cells) 78.7000 40.4000 56.0000 90.0000 117.1000 90.0000 * Resolution Range : 0.00040 0.42244 ( 50.000 - 1.539 A ) * Sort Order : 1 2 3 0 0 * Space group = C2 (number 5) PATTERSON calculated - ** All translational elements of symmetry set to zero ** Symmetry operators: 1: X, Y, Z: 2:-X, Y, -Z Harker Vector: 2 2X, 0, 2Z Harker Section is: Y = 0.00 Harker vector Matrix: 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 Patterson spacegroup is C2/m, number 12 *** Calculation symmetry using space-group CalcSpaceGroup 10 *** FREE column NOT assigned Coefficients used for Fourier calculation:- ******************************************* Patterson synthesis: ( k1 * F1)**2 F1 = F checked by SIG1 = SIGF Resolution limits: 10.00 3.00 Scale & B for F1 : 1.00000 0.00000 * F used = Scale * exp(- B * (sin theta/lambda)**2); ** Scale and B applied to F BEFORE squaring for Patterson ** *** No reflections excluded *** PATTERSON calculated - amplitudes used = F1 squared - ** All translational elements of symmetry set to zero ** Patterson spacegroup is P2/m, number 10 Number of symmetry and primitive operations = 8 2 Space-group for FFT = 10 True space-group = 10 List terms gt 0 Sym reset 1.00 0.00 0.00 0.00 0 0.00 1.00 0.00 0.00 0 0.00 0.00 1.00 0.00 0 Sym reset -1.00 0.00 0.00 0.00 0 0.00 1.00 0.00 0.00 0 0.00 0.00 -1.00 0.00 0 Sym reset -1.00 0.00 0.00 0.00 0 0.00 -1.00 0.00 0.00 0 0.00 0.00 -1.00 0.00 0 Sym reset 1.00 0.00 0.00 0.00 0 0.00 -1.00 0.00 0.00 0 0.00 0.00 1.00 0.00 0 Sym reset 1.00 0.00 0.00 0.00 0 0.00 1.00 0.00 0.00 0 0.00 0.00 1.00 0.00 0 Sym reset -1.00 0.00 0.00 0.00 0 0.00 1.00 0.00 0.00 0 0.00 0.00 -1.00 0.00 0 Sym reset -1.00 0.00 0.00 0.00 0 0.00 -1.00 0.00 0.00 0 0.00 0.00 -1.00 0.00 0 Sym reset 1.00 0.00 0.00 0.00 0 0.00 -1.00 0.00 0.00 0 0.00 0.00 1.00 0.00 0 Axis order in map: fast=Z, medium= X, slow(section)= Y SETGRD: supplied CCP4 Laue code is different from that currently stored NLAUE (supplied) = 5 NLAUE (library) = 4 (For program FFT and certain spacegroups, this is OK.) ** The limits of the map have been set to those of the CCP4 asymmetric unit for spacegroup 10 Min X Max X Min Y Max Y Min Z Max Z 0.000 0.500 0.000 0.500 0.000 1.000 (expressed in fractional coordinates and with x,y,z referring to the unpermutated axes.) Permutation of axes: (program=input) x= X, y= Y, z= Z Indices should be permuted by FFT to order h k l 3 sort keys, in columns 1 2 3 **** Largest F Value *** Reflection -18 0 8 427414272.00 Mean F 32830246.00 3468 records passed to sort 3468 records output Before permutation : Maximum indices hkl ................... 26 13 18 Sampling intervals on xyz ............. 80 40 56 Map limits in grid points on xyz ...... 0 40 0 20 0 55 Binary map will be written to stream 1 Data is assumed to be sorted After permutation : Maximum indices hkl ................... 26 13 18 Sampling intervals on xyz ............. 80 40 56 Map limits in grid points on xyz ...... 0 40 0 20 0 55 Fourier synthesis for space-group P2/m Size of working array (words) ...................... 1000000 Number of layers of h in each pass (P1) ............ 53 Number of map sections in each pass (P2) ........... 435 **** Largest F Value *** Reflection -18 0 8 427414272.00 Mean F 32830244.00 3468 Structure factors used out of 3468 on the input file. Limits on h are -26 27 Logical Name: MAPOUT Filename: /y/people/mgwt/work/cardiotoxin_mr_analyse1.map File name for output map file on unit 1 : /y/people/mgwt/work/cardiotoxin_mr_analyse1.map logical name MAPOUT F000 = 5.707E+10 V = 4.478E+09 Scaling Based on Values in the First 21 Sections. Section axis is Y Binary output has Z running fastest, X next Section Y = 0 minimum rho = 1.1731 at X = 3 Z = 1 maximum rho = 100.0000 at X = 0 Z = 0 Section Y = 1 minimum rho = 0.0000 at X = 3 Z = 1 maximum rho = 67.5724 at X = 0 Z = 0 Section Y = 2 minimum rho = 0.2431 at X = 2 Z = 0 maximum rho = 16.8670 at X = 3 Z = 5 Section Y = 3 minimum rho = 0.7791 at X = 0 Z = 0 maximum rho = 15.8913 at X = 32 Z = 3 Section Y = 4 minimum rho = 10.2374 at X = 26 Z = 26 maximum rho = 17.5821 at X = 3 Z = 1 Section Y = 5 minimum rho = 8.7555 at X = 0 Z = 28 maximum rho = 16.3572 at X = 1 Z = 0 Section Y = 6 minimum rho = 9.2268 at X = 2 Z = 54 maximum rho = 16.5592 at X = 14 Z = 24 Section Y = 7 minimum rho = 9.9426 at X = 3 Z = 54 maximum rho = 15.9342 at X = 20 Z = 12 Section Y = 8 minimum rho = 9.7199 at X = 15 Z = 25 maximum rho = 16.0289 at X = 6 Z = 10 Section Y = 9 minimum rho = 10.0179 at X = 23 Z = 2 maximum rho = 15.7882 at X = 4 Z = 48 Section Y = 10 minimum rho = 9.3212 at X = 16 Z = 54 maximum rho = 15.1917 at X = 34 Z = 24 Section Y = 11 minimum rho = 10.0179 at X = 17 Z = 54 maximum rho = 15.7882 at X = 36 Z = 8 Section Y = 12 minimum rho = 9.7199 at X = 25 Z = 31 maximum rho = 16.0289 at X = 34 Z = 46 Section Y = 13 minimum rho = 9.9426 at X = 37 Z = 2 maximum rho = 15.9342 at X = 20 Z = 44 Section Y = 14 minimum rho = 9.2268 at X = 38 Z = 2 maximum rho = 16.5592 at X = 26 Z = 32 Section Y = 15 minimum rho = 8.7555 at X = 40 Z = 28 maximum rho = 16.3572 at X = 39 Z = 0 Section Y = 16 minimum rho = 10.2373 at X = 14 Z = 30 maximum rho = 17.5821 at X = 37 Z = 55 Section Y = 17 minimum rho = 0.7791 at X = 40 Z = 0 maximum rho = 15.8913 at X = 8 Z = 53 Section Y = 18 minimum rho = 0.2431 at X = 38 Z = 0 maximum rho = 16.8670 at X = 37 Z = 51 Section Y = 19 minimum rho = 0.0000 at X = 37 Z = 55 maximum rho = 67.5724 at X = 40 Z = 0 Section Y = 20 minimum rho = 1.1731 at X = 37 Z = 55 maximum rho = 100.0000 at X = 40 Z = 0 Overall maximum rho = 100.0000 on section Y = 0 at X = 0 Z = 0 Overall minimum rho = 0.0000 on section Y = 1 at X = 3 Z = 1 Average density on this map is 12.75695705 Logical Name: MAPOUT Filename: /y/people/mgwt/work/cardiotoxin_mr_analyse1.map File name for input map file on unit 1 : /y/people/mgwt/work/cardiotoxin_mr_analyse1.map file size 194208 ; logical name MAPOUT Number of columns, rows, sections ............... 56 41 21 Map mode ........................................ 2 Start and stop points on columns, rows, sections 0 55 0 40 0 20 Grid sampling on x, y, z ........................ 80 40 56 Cell dimensions ................................. 78.70000 40.40000 56.00000 90.00000 117.10000 90.00000 Fast, medium, slow axes ......................... Z X Y Minimum density ................................. 0.00000 Maximum density ................................. 99.99999 Mean density .................................... 12.75696 Rms deviation from mean density ................. 1.49325 Space-group ..................................... 10 Number of titles ................................ 1 Labels: Analyse experimental data for cardiotoxin reso 10_3A(mr tutorial step 100) Analyse experimental data for cardiotoxin reso 10_3A(mr tutorial step 100) Transform Time = 0.000 Seconds. Transform Time = 0.000 Seconds. Transform Time = 0.000 Seconds. Input/Output Time = -0.189 Seconds. Input/Output Time = 0.020 Seconds. Input/Output Time = 0.030 Seconds. FFT: Normal termination Times: User: 0.2s System: 0.0s Elapsed: 0:00 ############################################################### ############################################################### ############################################################### ### CCP4 5.0: PEAKMAX ########## ############################################################### User: mgwt Run date: 24/ 7/2003 Run time: 11:42:17 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up. Logical Name: MAPIN Filename: /y/people/mgwt/work/cardiotoxin_mr_analyse1.map File name for input map file on unit 3 : /y/people/mgwt/work/cardiotoxin_mr_analyse1.map file size 194208 ; logical name MAPIN Number of columns, rows, sections ............... 56 41 21 Map mode ........................................ 2 Start and stop points on columns, rows, sections 0 55 0 40 0 20 Grid sampling on x, y, z ........................ 80 40 56 Cell dimensions ................................. 78.70000 40.40000 56.00000 90.00000 117.10000 90.00000 Fast, medium, slow axes ......................... Z X Y Minimum density ................................. 0.00000 Maximum density ................................. 99.99999 Mean density .................................... 12.75696 Rms deviation from mean density ................. 1.49325 Space-group ..................................... 10 Number of titles ................................ 1 Labels: Analyse experimental data for cardiotoxin reso 10_3A(mr tutorial step 100) Symmetry operations: X, Y, Z Symmetry operations: -X, Y, -Z Symmetry operations: -X, -Y, -Z Symmetry operations: X, -Y, Z Data line--- threshhold rms 3.0 Data line--- numpeaks 50 Data line--- output brookhaven frac Comment line--- ## This script run with the command ########## Comment line--- # peakmax MAPIN /y/people/mgwt/work/cardiotoxin_mr_analyse1.map XYZOUT /y/people/mgwt/TEST/2003test_156_peaks.pdb XYZFRC /y/people/mgwt/TEST/2003test_156_peaks.ha Comment line--- ################################################ Find 50 highest peaks above 4.480 Orthogonalisation code 1: A // XO, C* // ZO (Standard Brookhaven) STANDARD PDB COORDINATE SETTING WILL BE ASSUMED IF NO SCALE CARDS PRESENT IN INPUT COORDINATE FILE Transformation matrix Fractional to orthogonal 78.7000 0.0000 -25.5104 0.0000 40.4000 0.0001 0.0000 0.0000 49.8520 Entire map is to be searched FORMATTED UNKNOWN file opened on unit 2 Logical name: XYZFRC, Full name: /y/people/mgwt/TEST/2003test_156_peaks.ha Logical name: XYZOUT File name: /y/people/mgwt/TEST/2003test_156_peaks.pdb PDB file is being opened on unit 1 for OUTPUT. List of peaks in order of location ================================== Peaks related by symmetry are assigned the same site number Count Site Height Grid Fractional coordinates Orthogonal coordinates 1 1 100.00 0 0 0 0.0000 0.0000 0.0000 0.00 0.00 0.00 2 2 17.56 5 0 0 0.0641 0.0000 0.0000 5.05 0.00 0.00 3 3 15.24 11 0 0 0.1339 0.0000 0.0000 10.54 0.00 0.00 4 4 12.83 20 0 0 0.2525 0.0000 0.0000 19.87 0.00 0.00 5 5 14.52 28 0 0 0.3530 0.0000 0.0000 27.78 0.00 0.00 6 6 16.12 38 0 0 0.4688 0.0000 0.0000 36.89 0.00 0.00 7 7 14.84 16 0 2 0.2029 0.0000 0.0331 15.12 0.00 1.65 8 8 16.33 6 0 3 0.0734 0.0000 0.0552 4.37 0.00 2.75 9 9 14.84 36 0 3 0.4507 0.0000 0.0470 34.27 0.00 2.34 10 10 16.35 24 0 4 0.3036 0.0000 0.0716 22.06 0.00 3.57 11 11 13.76 40 0 5 0.5000 0.0000 0.0979 36.85 0.00 4.88 12 12 14.29 8 0 8 0.0964 0.0000 0.1427 3.95 0.00 7.11 13 13 14.95 12 0 8 0.1461 0.0000 0.1491 7.69 0.00 7.43 14 14 15.89 37 0 8 0.4628 0.0000 0.1389 32.87 0.00 6.93 15 15 14.49 16 0 9 0.1956 0.0000 0.1641 11.21 0.00 8.18 16 16 14.60 24 0 9 0.2969 0.0000 0.1686 19.07 0.00 8.40 17 17 15.54 32 0 9 0.3958 0.0000 0.1691 26.83 0.00 8.43 18 18 13.95 4 0 10 0.0523 0.0000 0.1774 -0.41 0.00 8.85 19 19 14.52 9 0 11 0.1095 0.0000 0.1911 3.74 0.00 9.53 20 20 15.22 20 0 11 0.2510 0.0000 0.1876 14.97 0.00 9.35 21 21 14.84 29 0 12 0.3655 0.0000 0.2134 23.32 0.00 10.64 22 22 15.03 26 0 14 0.3211 0.0000 0.2482 18.94 0.00 12.38 23 23 15.38 35 0 14 0.4415 0.0000 0.2437 28.53 0.00 12.15 24 24 15.36 4 0 15 0.0478 0.0000 0.2686 -3.09 0.00 13.39 25 25 15.79 15 0 15 0.1880 0.0000 0.2614 8.12 0.00 13.03 26 26 13.86 11 0 16 0.1355 0.0000 0.2912 3.24 0.00 14.52 27 27 13.90 28 0 18 0.3506 0.0000 0.3210 19.40 0.00 16.00 28 28 14.39 26 0 19 0.3190 0.0000 0.3409 16.41 0.00 17.00 29 29 14.42 32 0 20 0.4014 0.0000 0.3638 22.31 0.00 18.14 30 30 15.72 12 0 21 0.1511 0.0000 0.3724 2.39 0.00 18.57 31 31 14.07 2 0 22 0.0217 0.0000 0.3946 -8.36 0.00 19.67 32 32 16.77 8 0 22 0.1010 0.0000 0.3953 -2.13 0.00 19.71 33 33 15.91 40 0 22 0.5000 0.0000 0.3885 29.44 0.00 19.37 34 34 14.24 29 0 23 0.3628 0.0000 0.4113 18.06 0.00 20.50 35 35 14.26 37 0 25 0.4585 0.0000 0.4493 24.63 0.00 22.40 36 36 15.34 13 0 26 0.1606 0.0000 0.4673 0.72 0.00 23.29 37 37 15.06 21 0 26 0.2619 0.0000 0.4628 8.81 0.00 23.07 38 38 15.80 33 0 26 0.4125 0.0000 0.4695 20.48 0.00 23.41 39 39 13.36 26 0 28 0.3219 0.0000 0.4951 12.70 0.00 24.68 40 40 14.51 5 0 29 0.0601 0.0000 0.5105 -8.30 0.00 25.45 41 41 15.77 17 0 31 0.2063 0.0000 0.5569 2.03 0.00 27.76 42 42 14.45 23 0 31 0.2852 0.0000 0.5527 8.35 0.00 27.55 43 43 14.41 32 0 31 0.3953 0.0000 0.5526 17.01 0.00 27.55 44 44 15.02 12 0 32 0.1446 0.0000 0.5771 -3.34 0.00 28.77 45 45 15.18 28 0 32 0.3454 0.0000 0.5713 12.61 0.00 28.48 46 46 16.00 4 0 33 0.0490 0.0000 0.5924 -11.26 0.00 29.53 47 47 15.92 9 0 34 0.1089 0.0000 0.6034 -6.82 0.00 30.08 48 33 16.24 39 0 34 0.4924 0.0000 0.6000 23.45 0.00 29.91 49 48 13.13 0 0 35 0.0000 0.0000 0.6255 -15.96 0.00 31.18 50 49 15.61 19 0 35 0.2420 0.0000 0.6270 3.05 0.00 31.26 51 50 16.02 15 0 37 0.1839 0.0000 0.6627 -2.43 0.00 33.04 52 51 13.84 25 0 38 0.3097 0.0000 0.6804 7.02 0.00 33.92 53 52 14.94 35 0 41 0.4430 0.0000 0.7289 16.27 0.00 36.34 54 53 14.45 16 0 42 0.1995 0.0000 0.7524 -3.49 0.00 37.51 55 54 15.34 25 0 42 0.3149 0.0000 0.7530 5.57 0.00 37.54 56 55 16.56 21 0 43 0.2607 0.0000 0.7684 0.92 0.00 38.31 57 56 15.83 31 0 43 0.3910 0.0000 0.7678 11.18 0.00 38.28 58 57 13.35 40 0 43 0.5000 0.0000 0.7597 19.97 0.00 37.87 59 58 15.00 7 0 44 0.0853 0.0000 0.7878 -13.39 0.00 39.27 60 59 14.33 11 0 45 0.1397 0.0000 0.8076 -9.61 0.00 40.26 61 60 15.39 7 0 46 0.0859 0.0000 0.8179 -14.11 0.00 40.78 62 61 14.58 33 0 47 0.4071 0.0000 0.8475 10.42 0.00 42.25 63 62 14.23 22 0 48 0.2688 0.0000 0.8611 -0.81 0.00 42.93 64 63 14.86 27 0 48 0.3403 0.0000 0.8633 4.76 0.00 43.04 65 64 14.77 38 0 49 0.4700 0.0000 0.8802 14.54 0.00 43.88 66 65 16.19 5 0 50 0.0597 0.0000 0.8891 -17.98 0.00 44.32 67 66 15.16 0 0 51 0.0000 0.0000 0.9100 -23.22 0.00 45.37 68 67 14.13 13 0 51 0.1674 0.0000 0.9055 -9.93 0.00 45.14 69 68 14.49 25 0 53 0.3140 0.0000 0.9418 0.68 0.00 46.95 70 69 14.54 30 0 53 0.3766 0.0000 0.9442 5.55 0.00 47.07 71 70 13.59 19 0 54 0.2382 0.0000 0.9688 -5.97 0.00 48.30 72 1 69.27 0 0 55 0.0000 0.0000 0.9821 -25.05 0.00 48.96 73 2 17.93 4 0 55 0.0546 0.0000 0.9821 -20.75 0.00 48.96 74 3 15.61 11 0 55 0.1347 0.0000 0.9821 -14.46 0.00 48.96 75 71 14.45 16 0 55 0.1981 0.0000 0.9821 -9.47 0.00 48.96 76 5 14.31 27 0 55 0.3414 0.0000 0.9821 1.81 0.00 48.96 77 6 15.43 36 0 55 0.4552 0.0000 0.9821 10.77 0.00 48.96 78 72 17.57 3 1 5 0.0329 0.0216 0.0894 0.31 0.87 4.46 79 73 14.95 0 1 10 0.0000 0.0232 0.1828 -4.66 0.94 9.11 80 74 14.16 22 1 16 0.2752 0.0202 0.2785 14.56 0.82 13.88 81 75 14.43 1 1 17 0.0126 0.0130 0.3035 -6.75 0.52 15.13 82 76 14.52 28 1 26 0.3507 0.0222 0.4637 15.77 0.90 23.12 83 77 14.35 40 1 28 0.5000 0.0340 0.5000 26.59 1.37 24.93 84 75 13.76 0 1 39 0.0000 0.0128 0.7019 -17.91 0.52 34.99 85 78 15.14 11 1 39 0.1364 0.0178 0.6955 -7.01 0.72 34.67 86 73 14.95 0 1 46 0.0000 0.0232 0.8172 -20.85 0.94 40.74 87 79 15.26 38 1 47 0.4760 0.0257 0.8387 16.07 1.04 41.81 88 80 13.03 25 2 0 0.3103 0.0606 0.0000 24.42 2.45 0.00 89 81 14.53 12 2 4 0.1461 0.0418 0.0786 9.49 1.69 3.92 90 82 14.03 15 2 6 0.1902 0.0425 0.1023 12.36 1.72 5.10 91 83 14.81 27 2 8 0.3381 0.0534 0.1490 22.81 2.16 7.43 92 84 14.09 8 2 15 0.1040 0.0457 0.2645 1.44 1.85 13.18 93 85 14.04 8 2 18 0.1019 0.0603 0.3167 -0.06 2.44 15.79 94 86 13.92 39 2 18 0.4830 0.0551 0.3232 29.77 2.23 16.11 95 87 14.65 35 2 19 0.4361 0.0473 0.3329 25.83 1.91 16.59 96 88 13.86 4 2 22 0.0534 0.0489 0.3871 -5.68 1.98 19.30 97 89 15.42 32 2 22 0.3994 0.0521 0.3980 21.28 2.11 19.84 98 90 14.28 7 2 26 0.0933 0.0609 0.4655 -4.53 2.46 23.21 99 90 14.29 9 2 27 0.1067 0.0538 0.4800 -3.85 2.18 23.93 100 91 15.34 0 2 28 0.0000 0.0529 0.5000 -12.76 2.14 24.93 101 92 14.16 30 2 37 0.3755 0.0422 0.6540 12.87 1.71 32.60 102 93 14.59 2 2 38 0.0260 0.0591 0.6803 -15.31 2.39 33.91 103 94 14.07 7 2 40 0.0845 0.0521 0.7177 -11.66 2.10 35.78 104 95 14.63 2 2 44 0.0283 0.0478 0.7818 -17.71 1.93 38.98 105 96 13.84 40 2 44 0.5000 0.0557 0.7935 19.11 2.25 39.56 106 97 14.71 22 2 54 0.2759 0.0511 0.9636 -2.87 2.06 48.04 107 98 14.79 13 3 1 0.1580 0.0787 0.0197 11.93 3.18 0.98 108 99 14.76 20 3 3 0.2467 0.0644 0.0549 18.01 2.60 2.74 109 100 13.91 23 3 3 0.2877 0.0663 0.0476 21.43 2.68 2.38 110 101 15.89 32 3 3 0.4019 0.0687 0.0520 30.30 2.77 2.59 111 102 13.74 23 3 8 0.2840 0.0768 0.1398 18.79 3.10 6.97 112 103 14.01 19 3 9 0.2365 0.0788 0.1609 14.51 3.18 8.02 113 104 14.62 6 3 10 0.0769 0.0868 0.1835 1.37 3.51 9.15 114 105 14.56 3 3 11 0.0326 0.0715 0.1931 -2.36 2.89 9.63 115 106 14.06 20 3 12 0.2505 0.0718 0.2135 14.26 2.90 10.64 116 107 14.37 13 3 13 0.1674 0.0734 0.2300 7.30 2.96 11.47 117 108 14.72 2 3 17 0.0255 0.0818 0.3023 -5.70 3.31 15.07 118 109 14.48 22 3 21 0.2728 0.0836 0.3710 12.01 3.38 18.50 119 110 14.02 38 3 23 0.4716 0.0847 0.4158 26.51 3.42 20.73 120 111 15.27 17 3 24 0.2101 0.0674 0.4293 5.58 2.72 21.40 121 112 14.19 17 3 27 0.2133 0.0689 0.4781 4.59 2.78 23.83 122 113 13.92 15 3 31 0.1874 0.0850 0.5511 0.69 3.43 27.47 123 114 14.88 36 3 32 0.4503 0.0766 0.5698 20.90 3.09 28.40 124 115 14.55 25 3 34 0.3121 0.0680 0.5987 9.29 2.75 29.85 125 116 14.52 36 3 36 0.4525 0.0661 0.6398 19.29 2.67 31.90 126 117 15.26 21 3 39 0.2613 0.0809 0.6957 2.82 3.27 34.68 127 118 14.39 32 3 40 0.3984 0.0857 0.7198 12.99 3.46 35.88 128 119 14.36 14 3 43 0.1764 0.0660 0.7618 -5.55 2.67 37.98 129 120 15.33 31 3 46 0.3834 0.0797 0.8284 9.04 3.22 41.30 130 121 14.13 10 3 48 0.1276 0.0762 0.8585 -11.86 3.08 42.80 131 122 14.15 18 3 49 0.2275 0.0679 0.8717 -4.33 2.74 43.45 132 123 14.26 7 3 53 0.0932 0.0763 0.9465 -16.81 3.08 47.19 133 124 14.16 11 3 53 0.1408 0.0628 0.9418 -12.95 2.54 46.95 134 125 14.39 40 4 0 0.5000 0.0948 0.0000 39.35 3.83 0.00 135 126 17.58 3 4 1 0.0339 0.1025 0.0192 2.18 4.14 0.96 136 98 14.68 11 4 1 0.1432 0.1020 0.0240 10.66 4.12 1.20 137 127 14.49 11 4 8 0.1402 0.0932 0.1368 7.54 3.77 6.82 138 128 14.10 14 4 9 0.1747 0.1061 0.1607 9.65 4.29 8.01 139 129 14.86 23 4 12 0.2889 0.1029 0.2146 17.26 4.16 10.70 140 130 13.85 31 4 13 0.3847 0.0915 0.2357 24.26 3.70 11.75 141 131 14.47 4 4 14 0.0520 0.1117 0.2504 -2.29 4.51 12.48 142 132 13.52 25 4 16 0.3126 0.1028 0.2825 17.39 4.15 14.08 143 133 15.24 29 4 18 0.3662 0.1023 0.3194 20.67 4.13 15.92 144 134 14.09 36 4 28 0.4481 0.0965 0.5029 22.44 3.90 25.07 145 135 14.91 28 4 29 0.3487 0.1004 0.5259 14.03 4.05 26.22 146 136 14.80 19 4 30 0.2360 0.0985 0.5354 4.91 3.98 26.69 147 137 14.46 9 4 31 0.1140 0.1012 0.5511 -5.09 4.09 27.48 148 138 13.56 40 4 31 0.5000 0.0932 0.5586 25.10 3.77 27.85 149 139 14.26 16 4 34 0.2004 0.1046 0.6037 0.37 4.23 30.10 150 140 14.30 4 4 35 0.0499 0.1013 0.6272 -12.07 4.09 31.27 151 141 14.58 9 4 43 0.1156 0.1034 0.7631 -10.37 4.18 38.04 152 142 14.18 7 4 44 0.0880 0.0948 0.7850 -13.10 3.83 39.13 153 143 15.86 19 4 45 0.2426 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47 0.0375 0.3247 0.8386 -18.44 13.12 41.80 387 360 14.60 40 13 48 0.5000 0.3210 0.8514 17.63 12.97 42.45 388 361 14.23 32 13 49 0.4058 0.3365 0.8676 9.80 13.59 43.25 389 362 14.47 19 13 50 0.2418 0.3146 0.8886 -3.64 12.71 44.30 390 363 15.90 26 13 53 0.3235 0.3216 0.9459 1.33 12.99 47.15 391 364 13.98 16 13 55 0.2049 0.3200 0.9821 -8.93 12.93 48.96 392 312 13.92 23 13 55 0.2814 0.3295 0.9821 -2.91 13.31 48.96 393 365 14.28 7 14 0 0.0868 0.3520 0.0000 6.83 14.22 0.00 394 366 14.20 30 14 0 0.3730 0.3419 0.0000 29.36 13.81 0.00 395 367 15.21 35 14 1 0.4358 0.3481 0.0148 33.92 14.06 0.74 396 368 15.83 20 14 3 0.2490 0.3465 0.0545 18.20 14.00 2.72 397 369 14.96 13 14 7 0.1667 0.3428 0.1190 10.08 13.85 5.93 398 370 14.75 38 14 8 0.4790 0.3435 0.1396 34.14 13.88 6.96 399 371 13.38 40 14 12 0.5000 0.3575 0.2083 34.04 14.44 10.38 400 372 14.42 37 14 13 0.4605 0.3442 0.2369 30.20 13.91 11.81 401 373 14.54 11 14 14 0.1407 0.3455 0.2475 4.76 13.96 12.34 402 374 13.70 20 14 14 0.2495 0.3470 0.2431 13.43 14.02 12.12 403 375 15.50 7 14 19 0.0901 0.3499 0.3432 -1.67 14.14 17.11 404 376 13.93 20 14 19 0.2497 0.3491 0.3457 10.83 14.10 17.23 405 377 14.78 31 14 20 0.3839 0.3591 0.3614 21.00 14.51 18.02 406 378 14.55 0 14 23 0.0000 0.3382 0.4034 -10.29 13.66 20.11 407 379 14.23 14 14 23 0.1738 0.3541 0.4172 3.04 14.31 20.80 408 380 14.01 39 14 25 0.4889 0.3471 0.4375 27.32 14.02 21.81 409 381 14.22 36 14 26 0.4454 0.3514 0.4651 23.19 14.20 23.19 410 382 14.57 35 14 30 0.4419 0.3461 0.5364 21.10 13.98 26.74 411 380 13.74 40 14 31 0.5000 0.3551 0.5511 25.29 14.35 27.47 412 383 15.17 7 14 32 0.0824 0.3512 0.5777 -8.26 14.19 28.80 413 384 16.56 26 14 32 0.3226 0.3500 0.5783 10.64 14.14 28.83 414 378 14.79 1 14 34 0.0092 0.3396 0.6071 -14.76 13.72 30.27 415 385 15.08 23 14 37 0.2867 0.3524 0.6585 5.77 14.24 32.83 416 386 15.49 28 14 37 0.3541 0.3605 0.6605 11.01 14.56 32.93 417 387 14.11 16 14 38 0.2020 0.3489 0.6816 -1.49 14.10 33.98 418 388 14.55 19 14 39 0.2383 0.3613 0.6958 1.00 14.60 34.69 419 389 14.57 12 14 42 0.1561 0.3378 0.7550 -6.98 13.65 37.64 420 390 13.88 11 14 46 0.1319 0.3419 0.8183 -10.49 13.81 40.79 421 391 14.50 11 14 52 0.1395 0.3590 0.9349 -12.87 14.50 46.61 422 392 15.13 33 14 53 0.4098 0.3484 0.9503 8.01 14.08 47.38 423 365 14.97 7 14 55 0.0819 0.3443 0.9821 -18.61 13.91 48.96 424 393 13.99 12 14 55 0.1515 0.3539 0.9821 -13.13 14.30 48.96 425 393 14.39 13 15 0 0.1653 0.3715 0.0000 13.01 15.01 0.00 426 394 14.43 4 15 1 0.0502 0.3753 0.0156 3.55 15.16 0.78 427 395 14.30 1 15 5 0.0166 0.3780 0.0925 -1.05 15.27 4.61 428 396 14.26 24 15 9 0.2992 0.3684 0.1635 19.37 14.88 8.15 429 397 13.49 0 15 13 0.0000 0.3780 0.2237 -5.71 15.27 11.15 430 398 15.40 25 15 18 0.3125 0.3780 0.3222 16.38 15.27 16.06 431 399 14.86 19 15 22 0.2356 0.3806 0.3886 8.63 15.38 19.37 432 400 14.43 29 15 25 0.3669 0.3644 0.4440 17.55 14.72 22.13 433 401 14.98 11 15 31 0.1367 0.3860 0.5541 -3.37 15.60 27.62 434 402 14.33 31 15 32 0.3846 0.3808 0.5736 15.64 15.38 28.60 435 403 13.37 12 15 35 0.1503 0.3734 0.6194 -3.97 15.09 30.88 436 404 13.59 38 15 36 0.4743 0.3690 0.6480 20.79 14.91 32.31 437 397 13.66 1 15 44 0.0098 0.3760 0.7833 -19.21 15.19 39.05 438 405 15.34 5 15 44 0.0655 0.3793 0.7870 -14.92 15.32 39.23 439 406 13.54 7 15 49 0.0821 0.3810 0.8758 -15.88 15.39 43.66 440 407 14.57 4 15 50 0.0487 0.3863 0.8968 -19.04 15.61 44.71 441 408 13.87 15 15 50 0.1840 0.3853 0.8981 -8.43 15.57 44.77 442 395 13.76 0 15 51 0.0000 0.3719 0.9105 -23.23 15.03 45.39 443 409 14.34 33 15 51 0.4158 0.3712 0.9168 9.33 15.00 45.71 444 410 14.39 0 16 0 0.0000 0.4052 0.0000 0.00 16.37 0.00 445 411 16.65 38 16 0 0.4701 0.3898 0.0000 37.00 15.75 0.00 446 412 14.19 23 16 2 0.2907 0.4063 0.0393 21.88 16.41 1.96 447 413 14.07 10 16 3 0.1259 0.4044 0.0499 8.64 16.34 2.49 448 414 14.87 7 16 5 0.0866 0.4048 0.0907 4.50 16.35 4.52 449 415 15.42 14 16 11 0.1779 0.3903 0.1936 9.06 15.77 9.65 450 416 15.86 21 16 11 0.2574 0.4006 0.2019 15.10 16.18 10.06 451 417 14.18 33 16 12 0.4120 0.4052 0.2150 26.94 16.37 10.72 452 418 14.58 31 16 13 0.3844 0.3966 0.2369 24.21 16.02 11.81 453 419 14.30 36 16 21 0.4501 0.3987 0.3728 25.91 16.11 18.58 454 420 14.26 24 16 22 0.2996 0.3954 0.3963 13.47 15.97 19.76 455 421 13.56 0 16 25 0.0000 0.4068 0.4414 -11.26 16.43 22.01 456 422 14.46 31 16 25 0.3860 0.3988 0.4489 18.93 16.11 22.38 457 423 14.80 21 16 26 0.2640 0.4015 0.4646 8.93 16.22 23.16 458 424 14.91 12 16 27 0.1513 0.3996 0.4741 -0.19 16.15 23.63 459 425 14.09 4 16 28 0.0519 0.4035 0.4971 -8.60 16.30 24.78 460 426 15.24 11 16 38 0.1338 0.3977 0.6806 -6.83 16.07 33.93 461 427 13.52 15 16 40 0.1874 0.3972 0.7175 -3.55 16.05 35.77 462 428 14.47 36 16 42 0.4480 0.3883 0.7496 16.13 15.69 37.37 463 429 13.85 9 16 43 0.1153 0.4085 0.7643 -10.42 16.50 38.10 464 430 14.86 17 16 44 0.2111 0.3971 0.7854 -3.42 16.04 39.16 465 431 14.10 26 16 47 0.3253 0.3939 0.8393 4.19 15.91 41.84 466 432 14.49 29 16 48 0.3598 0.4068 0.8632 6.30 16.43 43.03 467 410 14.15 0 16 55 0.0000 0.4041 0.9821 -25.05 16.33 48.96 468 433 14.68 29 16 55 0.3568 0.3980 0.9821 3.02 16.08 48.96 469 411 17.58 37 16 55 0.4661 0.3975 0.9821 11.62 16.06 48.96 470 433 13.75 27 17 0 0.3425 0.4198 0.0000 26.95 16.96 0.00 471 434 14.16 29 17 3 0.3592 0.4372 0.0582 26.79 17.66 2.90 472 435 14.26 33 17 3 0.4068 0.4237 0.0535 30.65 17.12 2.67 473 436 14.15 22 17 7 0.2725 0.4321 0.1283 18.17 17.46 6.40 474 437 14.13 30 17 8 0.3724 0.4238 0.1415 25.70 17.12 7.05 475 438 15.33 9 17 10 0.1166 0.4203 0.1716 4.80 16.98 8.55 476 439 14.36 26 17 13 0.3236 0.4340 0.2382 19.39 17.53 11.87 477 440 14.39 8 17 16 0.1016 0.4143 0.2802 0.85 16.74 13.97 478 441 15.26 19 17 17 0.2387 0.4191 0.3043 11.02 16.93 15.17 479 442 14.52 4 17 20 0.0475 0.4339 0.3602 -5.45 17.53 17.96 480 443 14.55 15 17 22 0.1879 0.4320 0.4013 4.55 17.45 20.01 481 444 14.88 4 17 24 0.0497 0.4234 0.4302 -7.06 17.11 21.45 482 445 13.92 25 17 25 0.3126 0.4150 0.4489 13.15 16.77 22.38 483 446 14.19 23 17 29 0.2867 0.4311 0.5219 9.25 17.42 26.02 484 447 15.27 23 17 32 0.2899 0.4326 0.5707 8.26 17.48 28.45 485 448 14.02 2 17 33 0.0284 0.4153 0.5842 -12.67 16.78 29.12 486 449 14.48 18 17 35 0.2272 0.4164 0.6290 1.83 16.82 31.36 487 450 14.72 38 17 39 0.4745 0.4182 0.6977 19.54 16.89 34.78 488 451 14.37 27 17 43 0.3326 0.4266 0.7700 6.54 17.24 38.39 489 452 14.06 20 17 44 0.2495 0.4282 0.7865 -0.42 17.30 39.21 490 453 14.56 37 17 45 0.4674 0.4285 0.8069 16.20 17.31 40.22 491 454 14.62 34 17 46 0.4231 0.4132 0.8165 12.47 16.69 40.71 492 455 14.01 21 17 47 0.2635 0.4212 0.8391 -0.67 17.02 41.83 493 456 13.74 17 17 48 0.2160 0.4232 0.8602 -4.95 17.10 42.89 494 457 15.89 8 17 53 0.0981 0.4313 0.9480 -16.46 17.43 47.26 495 458 13.91 17 17 53 0.2123 0.4337 0.9524 -7.59 17.52 47.48 496 459 14.76 20 17 53 0.2533 0.4356 0.9451 -4.17 17.60 47.11 497 433 14.79 27 17 55 0.3420 0.4213 0.9821 1.86 17.02 48.96 498 460 14.71 18 18 2 0.2241 0.4489 0.0364 16.71 18.14 1.82 499 461 13.84 0 18 12 0.0000 0.4443 0.2065 -5.27 17.95 10.29 500 462 14.63 38 18 12 0.4717 0.4522 0.2182 31.55 18.27 10.88 501 463 14.07 33 18 16 0.4155 0.4479 0.2823 25.50 18.10 14.07 502 464 14.59 38 18 18 0.4740 0.4409 0.3197 29.15 17.81 15.94 503 465 14.16 10 18 19 0.1245 0.4578 0.3460 0.97 18.49 17.25 504 466 15.34 40 18 28 0.5000 0.4471 0.5000 26.59 18.06 24.93 505 467 14.29 31 18 29 0.3933 0.4462 0.5200 17.69 18.02 25.93 506 467 14.28 33 18 30 0.4067 0.4391 0.5345 18.37 17.74 26.64 507 468 15.42 8 18 34 0.1006 0.4479 0.6020 -7.44 18.09 30.01 508 469 13.86 36 18 34 0.4466 0.4511 0.6129 19.51 18.22 30.55 509 470 14.65 5 18 37 0.0639 0.4527 0.6671 -11.99 18.29 33.26 510 471 13.92 1 18 38 0.0170 0.4449 0.6768 -15.93 17.97 33.74 511 472 14.04 32 18 38 0.3981 0.4397 0.6833 13.89 17.76 34.07 512 473 14.09 32 18 41 0.3960 0.4543 0.7355 12.40 18.35 36.67 513 474 14.81 13 18 48 0.1619 0.4466 0.8510 -8.97 18.04 42.43 514 475 14.03 25 18 50 0.3098 0.4575 0.8977 1.48 18.48 44.75 515 476 14.53 28 18 52 0.3539 0.4582 0.9214 4.35 18.51 45.94 516 477 15.26 2 19 9 0.0240 0.4743 0.1613 -2.23 19.16 8.04 517 478 14.95 40 19 10 0.5000 0.4768 0.1828 34.69 19.26 9.11 518 479 15.14 29 19 17 0.3636 0.4822 0.3045 20.85 19.48 15.18 519 480 13.76 40 19 17 0.5000 0.4872 0.2981 31.75 19.68 14.86 520 481 14.35 0 19 28 0.0000 0.4660 0.5000 -12.76 18.83 24.93 521 482 14.52 12 19 30 0.1493 0.4778 0.5363 -1.93 19.30 26.73 522 480 14.43 39 19 39 0.4874 0.4870 0.6965 20.59 19.68 34.72 523 483 14.16 18 19 40 0.2248 0.4798 0.7215 -0.72 19.38 35.97 524 478 14.95 40 19 46 0.5000 0.4768 0.8172 18.50 19.26 40.74 525 484 17.57 37 19 51 0.4671 0.4784 0.9106 13.53 19.33 45.39 526 485 15.09 35 19 55 0.4325 0.4734 0.9821 8.98 19.12 48.96 527 486 16.12 2 20 0 0.0312 0.5000 0.0000 2.46 20.20 0.00 528 487 14.52 12 20 0 0.1470 0.5000 0.0000 11.57 20.20 0.00 529 488 100.00 40 20 0 0.5000 0.5000 0.0000 39.35 20.20 0.00 530 489 14.45 24 20 1 0.3019 0.5000 0.0153 23.37 20.20 0.76 531 490 15.61 29 20 1 0.3653 0.5000 0.0122 28.44 20.20 0.61 532 491 17.93 36 20 1 0.4454 0.5000 0.0253 34.40 20.20 1.26 533 492 13.59 21 20 2 0.2618 0.5000 0.0312 19.81 20.20 1.56 534 493 14.54 10 20 3 0.1234 0.5000 0.0558 8.29 20.20 2.78 535 494 14.49 15 20 3 0.1860 0.5000 0.0582 13.16 20.20 2.90 536 495 14.13 27 20 5 0.3326 0.5000 0.0945 23.76 20.20 4.71 537 496 15.16 40 20 5 0.5000 0.5000 0.0900 37.05 20.20 4.49 538 497 16.19 35 20 6 0.4403 0.5000 0.1109 31.82 20.20 5.53 539 498 14.77 2 20 7 0.0300 0.5000 0.1198 -0.70 20.20 5.97 540 499 14.86 13 20 8 0.1597 0.5000 0.1367 9.08 20.20 6.82 541 500 14.23 18 20 8 0.2312 0.5000 0.1389 14.65 20.20 6.92 542 501 14.58 7 20 9 0.0929 0.5000 0.1525 3.42 20.20 7.60 543 502 15.39 33 20 10 0.4141 0.5000 0.1821 27.95 20.20 9.08 544 503 14.33 29 20 11 0.3603 0.5000 0.1924 23.45 20.20 9.59 545 504 15.00 33 20 12 0.4147 0.5000 0.2122 27.22 20.20 10.58 546 505 13.35 0 20 13 0.0000 0.5000 0.2403 -6.13 20.20 11.98 547 506 15.83 9 20 13 0.1090 0.5000 0.2322 2.66 20.20 11.58 548 507 16.56 19 20 13 0.2393 0.5000 0.2316 12.92 20.20 11.54 549 508 15.34 15 20 14 0.1851 0.5000 0.2470 8.27 20.20 12.31 550 509 14.45 24 20 14 0.3005 0.5000 0.2476 17.33 20.20 12.35 551 510 14.94 5 20 15 0.0570 0.5000 0.2711 -2.43 20.20 13.52 552 511 13.84 15 20 18 0.1903 0.5000 0.3196 6.82 20.20 15.93 553 512 16.02 25 20 19 0.3161 0.5000 0.3373 16.27 20.20 16.81 554 513 15.61 21 20 21 0.2580 0.5000 0.3730 10.79 20.20 18.59 555 514 13.13 40 20 21 0.5000 0.5000 0.3745 29.80 20.20 18.67 556 515 16.24 1 20 22 0.0076 0.5000 0.4000 -9.61 20.20 19.94 557 516 15.92 31 20 22 0.3911 0.5000 0.3966 20.66 20.20 19.77 558 517 16.00 36 20 23 0.4510 0.5000 0.4076 25.10 20.20 20.32 559 518 15.18 12 20 24 0.1546 0.5000 0.4287 1.23 20.20 21.37 560 519 15.02 28 20 24 0.3554 0.5000 0.4229 17.18 20.20 21.08 561 520 14.41 8 20 25 0.1047 0.5000 0.4474 -3.17 20.20 22.30 562 521 14.45 17 20 25 0.2148 0.5000 0.4473 5.49 20.20 22.30 563 522 15.77 23 20 25 0.2937 0.5000 0.4431 11.81 20.20 22.09 564 523 14.51 35 20 27 0.4399 0.5000 0.4895 22.14 20.20 24.40 565 524 13.36 14 20 28 0.1781 0.5000 0.5049 1.14 20.20 25.17 566 525 15.80 7 20 30 0.0875 0.5000 0.5305 -6.64 20.20 26.44 567 526 15.06 19 20 30 0.2381 0.5000 0.5372 5.03 20.20 26.78 568 527 15.34 27 20 30 0.3394 0.5000 0.5327 13.12 20.20 26.56 569 528 14.26 3 20 31 0.0415 0.5000 0.5507 -10.79 20.20 27.46 570 529 14.24 11 20 33 0.1372 0.5000 0.5887 -4.22 20.20 29.35 571 515 15.91 0 20 34 0.0000 0.5000 0.6115 -15.60 20.20 30.48 572 530 16.77 32 20 34 0.3990 0.5000 0.6047 15.97 20.20 30.15 573 531 14.07 38 20 34 0.4783 0.5000 0.6054 22.20 20.20 30.18 574 532 15.72 28 20 35 0.3489 0.5000 0.6276 11.45 20.20 31.29 575 533 14.42 8 20 36 0.0986 0.5000 0.6362 -8.47 20.20 31.71 576 534 14.39 14 20 37 0.1810 0.5000 0.6591 -2.57 20.20 32.86 577 535 13.90 12 20 38 0.1494 0.5000 0.6790 -5.57 20.20 33.85 578 536 13.86 29 20 40 0.3645 0.5000 0.7088 10.60 20.20 35.33 579 537 15.79 25 20 41 0.3120 0.5000 0.7386 5.72 20.20 36.82 580 538 15.36 36 20 41 0.4522 0.5000 0.7314 16.93 20.20 36.46 581 539 15.38 5 20 42 0.0585 0.5000 0.7563 -14.69 20.20 37.70 582 540 15.03 14 20 42 0.1789 0.5000 0.7518 -5.10 20.20 37.48 583 541 14.84 11 20 44 0.1345 0.5000 0.7866 -9.48 20.20 39.21 584 542 15.22 20 20 45 0.2490 0.5000 0.8124 -1.13 20.20 40.50 585 543 14.52 31 20 45 0.3905 0.5000 0.8089 10.10 20.20 40.33 586 544 13.95 36 20 46 0.4477 0.5000 0.8226 14.25 20.20 41.01 587 545 15.54 8 20 47 0.1042 0.5000 0.8309 -12.99 20.20 41.42 588 546 14.60 16 20 47 0.2031 0.5000 0.8314 -5.23 20.20 41.45 589 547 14.49 24 20 47 0.3044 0.5000 0.8359 2.63 20.20 41.67 590 548 15.89 3 20 48 0.0372 0.5000 0.8611 -19.04 20.20 42.93 591 549 14.95 28 20 48 0.3539 0.5000 0.8509 6.15 20.20 42.42 592 550 14.29 32 20 48 0.4036 0.5000 0.8573 9.89 20.20 42.74 593 551 13.76 0 20 51 0.0000 0.5000 0.9021 -23.01 20.20 44.97 594 552 16.35 16 20 52 0.1964 0.5000 0.9284 -8.23 20.20 46.28 595 553 14.84 4 20 53 0.0493 0.5000 0.9530 -20.43 20.20 47.51 596 554 16.33 34 20 53 0.4266 0.5000 0.9448 9.47 20.20 47.10 597 555 14.84 24 20 54 0.2971 0.5000 0.9669 -1.28 20.20 48.20 598 486 15.99 2 20 55 0.0273 0.5000 0.9821 -22.91 20.20 48.96 599 487 14.16 11 20 55 0.1400 0.5000 0.9821 -14.04 20.20 48.96 600 556 14.40 30 20 55 0.3807 0.5000 0.9821 4.91 20.20 48.96 601 488 69.27 40 20 55 0.5000 0.5000 0.9821 14.30 20.20 48.96 There are 601 peaks higher than the threshold 4.47974 ( 3.00000 *sigma) These peaks are sorted into descending order of height, the top 50 are selected for output The number of symmertry related peaks rejected for being too close to the map edge is 42 Peaks related by symmetry are assigned the same site number Order No. Site Height/Rms Grid Fractional coordinates Orthogonal coordinates 1 1 1 66.97 0 0 0 0.0000 0.0000 0.0000 0.00 0.00 0.00 2 529 488 66.97 40 20 0 0.5000 0.5000 0.0000 39.35 20.20 0.00 3 532 491 12.01 36 20 1 0.4454 0.5000 0.0253 34.40 20.20 1.26 4 73 2 12.01 4 0 55 0.0546 0.0000 0.9821 -20.75 0.00 48.96 5 135 126 11.77 3 4 1 0.0339 0.1025 0.0192 2.18 4.14 0.96 6 469 411 11.77 37 16 55 0.4661 0.3975 0.9821 11.62 16.06 48.96 7 525 484 11.77 37 19 51 0.4671 0.4784 0.9106 13.53 19.33 45.39 8 78 72 11.77 3 1 5 0.0329 0.0216 0.0894 0.31 0.87 4.46 9 32 32 11.23 8 0 22 0.1010 0.0000 0.3953 -2.13 0.00 19.71 10 572 530 11.23 32 20 34 0.3990 0.5000 0.6047 15.97 20.20 30.15 11 193 179 11.09 14 6 24 0.1774 0.1500 0.4217 3.20 6.06 21.02 12 413 384 11.09 26 14 32 0.3226 0.3500 0.5783 10.64 14.14 28.83 13 56 55 11.09 21 0 43 0.2607 0.0000 0.7684 0.92 0.00 38.31 14 548 507 11.09 19 20 13 0.2393 0.5000 0.2316 12.92 20.20 11.54 15 594 552 10.95 16 20 52 0.1964 0.5000 0.9284 -8.23 20.20 46.28 16 10 10 10.95 24 0 4 0.3036 0.0000 0.0716 22.06 0.00 3.57 17 8 8 10.94 6 0 3 0.0734 0.0000 0.0552 4.37 0.00 2.75 18 596 554 10.94 34 20 53 0.4266 0.5000 0.9448 9.47 20.20 47.10 19 48 33 10.87 39 0 34 0.4924 0.0000 0.6000 23.45 0.00 29.91 20 556 515 10.87 1 20 22 0.0076 0.5000 0.4000 -9.61 20.20 19.94 21 66 65 10.84 5 0 50 0.0597 0.0000 0.8891 -17.98 0.00 44.32 22 538 497 10.84 35 20 6 0.4403 0.5000 0.1109 31.82 20.20 5.53 23 6 6 10.80 38 0 0 0.4688 0.0000 0.0000 36.89 0.00 0.00 24 527 486 10.80 2 20 0 0.0312 0.5000 0.0000 2.46 20.20 0.00 25 244 226 10.73 6 8 10 0.0754 0.2057 0.1732 1.52 8.31 8.63 26 361 334 10.73 34 12 46 0.4246 0.2943 0.8268 12.32 11.89 41.22 27 51 50 10.73 15 0 37 0.1839 0.0000 0.6627 -2.43 0.00 33.04 28 553 512 10.73 25 20 19 0.3161 0.5000 0.3373 16.27 20.20 16.81 29 178 165 10.72 0 5 55 0.0000 0.1231 0.9821 -25.05 4.97 48.96 30 46 46 10.71 4 0 33 0.0490 0.0000 0.5924 -11.26 0.00 29.53 31 558 517 10.71 36 20 23 0.4510 0.5000 0.4076 25.10 20.20 20.32 32 383 356 10.67 20 13 44 0.2495 0.3152 0.7870 -0.44 12.73 39.23 33 221 203 10.67 20 7 12 0.2505 0.1848 0.2130 14.28 7.47 10.62 34 47 47 10.66 9 0 34 0.1089 0.0000 0.6034 -6.82 0.00 30.08 35 557 516 10.66 31 20 22 0.3911 0.5000 0.3966 20.66 20.20 19.77 36 214 196 10.65 14 7 3 0.1765 0.1784 0.0541 12.51 7.21 2.70 37 390 363 10.65 26 13 53 0.3235 0.3216 0.9459 1.33 12.99 47.15 38 494 457 10.64 8 17 53 0.0981 0.4313 0.9480 -16.46 17.43 47.26 39 110 101 10.64 32 3 3 0.4019 0.0687 0.0520 30.30 2.77 2.59 40 14 14 10.64 37 0 8 0.4628 0.0000 0.1389 32.87 0.00 6.93 41 590 548 10.64 3 20 48 0.0372 0.5000 0.8611 -19.04 20.20 42.93 42 450 416 10.62 21 16 11 0.2574 0.4006 0.2019 15.10 16.18 10.06 43 153 143 10.62 19 4 45 0.2426 0.0994 0.7981 -1.26 4.02 39.79 44 396 368 10.60 20 14 3 0.2490 0.3465 0.0545 18.20 14.00 2.72 45 210 194 10.60 20 6 53 0.2510 0.1535 0.9455 -4.36 6.20 47.13 46 547 506 10.60 9 20 13 0.1090 0.5000 0.2322 2.66 20.20 11.58 47 57 56 10.60 31 0 43 0.3910 0.0000 0.7678 11.18 0.00 38.28 48 566 525 10.58 7 20 30 0.0875 0.5000 0.5305 -6.64 20.20 26.44 49 38 38 10.58 33 0 26 0.4125 0.0000 0.4695 20.48 0.00 23.41 50 25 25 10.57 15 0 15 0.1880 0.0000 0.2614 8.12 0.00 13.03 PEAKMAX: Normal Termination of PEAKMAX Times: User: 0.2s System: 0.0s Elapsed: 0:00 ############################################################### ############################################################### ############################################################### ### CCP4 5.0: WILSON ########## ############################################################### User: mgwt Run date: 24/ 7/2003 Run time: 11:42:17 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up. WILSON PLOT =========== Data line--- title Analyse experimental data for cardiotoxin reso 10_3A(mr tutorial step 100) Data line--- labin FP=F SIGFP=SIGF Data line--- nresidue 180 Data line--- end Dataset id missing from COLUMN records in MTZ header. Making default assignments. >>>>>> CCP4 library signal mtz:Missing or incomplete dataset information in input file. (Warning) raised in MtzGet <<<<<< HEADER INFORMATION FROM INPUT MTZ FILE Logical Name: HKLIN Filename: /y/people/mgwt/CCP4/examples/tut2003/data/cardiotoxin.mtz * Title: cardiotoxine de Naja Nigricollis: J.Mol.Biol. 1994, V239, p-122:. * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 6 * Number of Reflections = 23438 * Missing value set to NaN in input mtz file * Column Labels : H K L F SIGF FreeR_flag * Column Types : H H H F Q I * Associated datasets : 0 0 0 0 0 0 * Cell Dimensions : (obsolete - use crystal cells) 78.7000 40.4000 56.0000 90.0000 117.1000 90.0000 * Resolution Range : 0.00040 0.42244 ( 50.000 - 1.539 A ) * Sort Order : 1 2 3 0 0 * Space group = C2 (number 5) Reading from HKLIN mtz file: This file written with MTZLIB Version Number : MTZ:V1.1 File HKLIN contains a total of 6 Columns and a total of 23438 Reflections Reciprocal space symmetry: Space group: "C 1 2 1" Point group: "PG2" Laue group: "2/m" Asymmetric unit: "k>=0 and (l>0 or (l=0 and h>=0))" Spacegroup 5 "C 1 2 1" Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM ISYM 1 +h,+k,+l 3 -h,+k,-l Bijvoet negative ISYM ISYM ISYM ISYM ISYM 2 -h,-k,-l 4 +h,-k,+l Resolution limits in As = 50.00 1.54 as 4sinsq/lsq = 0.00040 0.42244 Resolution limits used for scaling in As = 4.00 1.54 as 4sinsq/lsq = 0.06250 0.42244 **** Volume solvent content etc *** Asymmetric Unit Contents Scattering Factor Constants Atom number in A.U. Atomic number (F = AA*EXP(-A*RHO) + BB*EXP(-B*RHO) + CC) C 900 6 2.112 7.827 2.462 31.650 1.412 N 243 7 3.188 7.341 2.305 26.840 1.498 O 270 8 4.197 6.327 2.218 22.830 1.578 H 1440 1 0.388 7.151 0.601 30.180 0.008 Volume per atom = 10.0 e/A**3 total number of atoms in unit cell = 11412 unit cell volume = 158503.3 F000 = 42804.0 fraction of unit cell occupied by atoms = 0.720 <===== starting resolution = 50.00 finishing resolution = 1.54 resolution increment for plotting = 0.01 Number of reflections input = 17127 ******* Wilson Plots ******* Nref is the number of observed reflections in a hemisphere of reciprocal space. N_unq is an estimate of the number of possible reflections in an assymmetric unit of reciprocal space ( Nref should be approximately equal to Nsymp*N_unq) is the expected value of f**2 is the average value of 4(sin theta/lambda)**2 and the corresponding resolution limit. is the average value of Fobs**2 If the reflections which were not measured were all weak, then is better estimated using all possible reflections N_unq (Option WILSON ALL). THIS SHOULD NOT NORMALLY BE USED ln(<(Fo**2)1>)/ uses the average derived from Nref, ln(<(Fo**2)2>)/ uses the average derived from N_unq. $TABLE: Wilson Plot Analyse experimental data for cardiotoxi: $GRAPHS: Wilson plot Analyse experimental data for cardiotoxi:A:5,8,10: $$ i nref N_unq 1/resol^2 resln <(Fo**2)1> ln<(Fo**2)1>/ <(Fo**2)2> ln<(Fo**2)2>/ $$ $$ 5 544 442 169866. 0.0663 3.88 44730263 5.57340 27526315 5.08789 6 1012 487 157224. 0.0775 3.59 34010853 5.37676 35337765 5.41503 7 1123 530 145951. 0.0916 3.30 22960301 5.05825 24324923 5.11598 8 1180 570 135898. 0.1058 3.07 16510320 4.79983 17089629 4.83432 9 1253 606 126907. 0.1198 2.89 12510341 4.59086 12933546 4.62413 10 1318 642 118839. 0.1339 2.73 9746392 4.40688 10004474 4.43302 11 1390 674 111579. 0.1479 2.60 8422519 4.32393 8684942 4.35461 12 1461 705 105025. 0.1620 2.48 7885090 4.31853 8170296 4.35406 13 1490 735 99094. 0.1760 2.38 6997134 4.25719 7092333 4.27070 14 1586 765 93710. 0.1900 2.29 5972477 4.15471 6191078 4.19066 15 1553 792 88808. 0.2044 2.21 5196535 4.06927 5094835 4.04951 16 1476 819 84337. 0.2183 2.14 4728475 4.02654 4260823 3.92240 17 1308 845 80246. 0.2324 2.07 4072329 3.92688 3151838 3.67065 18 1225 870 76493. 0.2467 2.01 3579495 3.84578 2520047 3.49484 19 1242 895 73045. 0.2602 1.96 2676314 3.60113 1856973 3.23563 20 1330 918 69864. 0.2747 1.91 2165199 3.43372 1568472 3.11131 21 1220 942 66927. 0.2888 1.86 1748946 3.26317 1132545 2.82862 22 1307 965 64209. 0.3027 1.82 1374616 3.06379 930893 2.67400 23 1262 986 61686. 0.3170 1.78 1256944 3.01438 804393 2.56803 24 1258 1009 59342. 0.3309 1.74 1053206 2.87627 656558 2.40369 25 1198 1029 57159. 0.3449 1.70 971125 2.83262 565310 2.29154 26 1173 1051 55121. 0.3589 1.67 736463 2.59232 410976 2.00900 27 1080 1071 53216. 0.3731 1.64 673893 2.53872 339778 1.85394 28 1056 1091 51432. 0.3871 1.61 538398 2.34835 260563 1.62259 29 908 1110 49758. 0.4011 1.58 471810 2.24941 192975 1.35539 30 525 1130 48183. 0.4136 1.55 358824 2.00783 83355 0.54811 $$ A total of 15743 reflections were included in the Wilson plot 1 1 | | * 55+ | | * | | | | * 50+ | | | * | | | * 45+ | * | | * * * | | * l | * o 40+ * g | * ( | * F | P | s | q | * / 35+ < | * f | f | * > | ) | | * 30+ * | | * * | * | 1 | 0 | * * 25+ * * | 1 | * | | * | | 20+ * | | +---------------+--------------+---------------+---------------+--------------+---------------+---------------+---------- 5 10 15 20 25 30 35 40 4*sinsq/lamdbasq *10**2 WILSON PLOT (observed reflections only) WILSON PLOT 1 LSQ Line Gradient = -18.177996 Uncertainty in Gradient = 0.4962E+00 X Intercept = 0.5890E+01 Uncertainty in Intercept = 0.6488E-01 For a wilson plot B = - gradient SCALE = exp( - intercept). Least squares straight line gives: B = 18.178 SCALE = 0.00277 where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2) $TABLE: Amplitude analysis v resln Analyse experimental data for cardiotoxi: $GRAPHS: v. resolution Analyse experimental data for cardiotoxi:N:2,6: : v. resolution:N:2,9: : Nref_obs Nref_miss Analyse experimental data for cardiotoxi:N:2,4,5: $$ Range 1/resol^2 Dmin Nref Nref_miss / $$ $$ 1 0.0141 8.43 159 4 5113.95 45.19 113.17 117.25 2 0.0282 5.96 276 0 4420.58 49.71 88.93 101.76 3 0.0422 4.87 343 0 5187.77 64.61 80.29 92.54 4 0.0563 4.21 419 0 6267.20 67.81 92.42 94.76 5 0.0704 3.77 459 0 5932.85 67.03 88.51 92.47 6 0.0845 3.44 506 0 5163.37 70.82 72.91 80.37 7 0.0986 3.19 562 0 4110.38 79.35 51.80 62.20 8 0.1127 2.98 590 0 3540.40 83.51 42.40 53.16 9 0.1267 2.81 627 0 3091.31 88.91 34.77 45.41 10 0.1408 2.66 659 0 2737.54 96.79 28.28 38.34 11 0.1549 2.54 695 0 2550.06 115.82 22.02 33.70 12 0.1690 2.43 731 0 2474.95 113.77 21.75 32.56 13 0.1831 2.34 745 0 2279.66 125.21 18.21 28.94 14 0.1971 2.25 793 9 2128.67 136.93 15.55 26.47 15 0.2112 2.18 777 44 1985.08 139.24 14.26 24.35 16 0.2253 2.11 738 98 1899.75 138.89 13.68 24.26 17 0.2394 2.04 654 214 1753.31 114.12 15.36 23.51 18 0.2535 1.99 613 268 1639.63 109.49 14.97 21.90 19 0.2675 1.93 621 285 1422.76 115.19 12.35 18.40 20 0.2816 1.88 665 307 1282.09 121.54 10.55 15.69 21 0.2957 1.84 610 336 1129.80 126.15 8.96 13.33 22 0.3098 1.80 654 345 1025.99 134.09 7.65 11.37 23 0.3239 1.76 631 355 982.12 135.84 7.23 10.67 24 0.3380 1.72 629 413 909.63 142.82 6.37 9.10 25 0.3520 1.69 599 442 863.45 150.70 5.73 8.47 26 0.3661 1.65 587 501 765.69 156.16 4.90 6.83 27 0.3802 1.62 540 539 731.35 160.97 4.54 6.15 28 0.3943 1.59 528 602 664.77 170.74 3.89 4.93 29 0.4084 1.56 454 666 627.31 172.88 3.63 4.57 30 0.4224 1.54 263 883 544.50 182.52 2.98 3.37 $$ TOTALS 17127 2242.56 119.55 18.76 31.80 Minimum F = 168.000 with SD = 104.000 Maximum F = 20674.000 with SD = 152.000 WILSON: Normal termination Times: User: 1.1s System: 0.0s Elapsed: 0:01

Baverage

 
 
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 ### CCP4 5.0: BAVERAGE                               ##########
 ###############################################################
 User: mgwt  Run date: 24/ 7/2003 Run time: 11:42:19 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.

Contents

Keywords

 
 Data line--- end

Results

 
          From baverage.                                                                  
 ** BMIN(mc) BMAX(mc) BMIN(sc) BMAX(sc) for resetting Bs **
      0.00   100.00     0.00   100.00

 Brange is  5.000
 *** HETATM CARDs can cause problems! ***

  Logical name: XYZIN  File name: /y/people/mgwt/CCP4/examples/tut2003/data/model.pdb
  PDB file is being opened on unit 1 for INPUT.


  $WARNING: NO CRYST CARDS READ$

  $WARNING: NO SCALE CARDS READ$
 
 $TEXT:Warning: $$ comment $$ 
 WARNING:  No Space group given on PDB CRYST1 line
 $$
 
 $TEXT:Warning: $$ comment $$ 
 WARNING:  NO CRYST CARDS READ FROM XYZIN                                                                                                
 $$
 
 $TEXT:Warning: $$ comment $$ 
 WARNING:  NO SCALE CARDS READ FROM XYZIN                                                                                                
 $$

  Logical name: XYZOUT  File name: XYZOUT
  PDB file is being opened on unit 2 for OUTPUT.


FORMATTED      UNKNOWN file opened on unit   7
Logical name: RMSTAB, Full name: RMSTAB

 First atom      1  N   LEU A   1   10.287   7.158   3.761  1.00 20.00   7
For inline graphs use a Java browser


          Total number of atoms in chain  A     312
          Average B value for main chain  A  20.000
          Average B value for side chain  A  20.000
          Average B value for whole chain A  20.000

          Average rms B for    50 main chain residues    0.000
          Average rms B for    30 side chain residues    0.000


          TOTAL NO. OF ATOMS IN FILE =   312
          AVERAGE B VALUE FOR MAIN CHAINS             20.000
          AVERAGE B VALUE FOR SIDE CHAINS AND WATERS  20.000
          AVERAGE B VALUE FOR ALL ATOMS  20.000

          AVERAGE RMS B FOR    50 MAIN CHAIN RESIDUES    0.000
          AVERAGE RMS B FOR    30 SIDE CHAIN RESIDUES    0.000


  Histogram of Bvalues  No of ATOMS with Bs within BRANGE(i)-BRANGE(i+1)
 NRANGE - BR0 - BR1  MAIN CHAIN  - SIDE CHAIN - TOTAL
     5 20.00- 25.00       200       112       312
 BAVERAGE:  Normal termination
Times: User:       0.0s System:    0.0s Elapsed:     0:00  

***************************************************************************
* Information from CCP4Interface script
***************************************************************************
Average B value for experimental data = 18.178
Average B value for model = 20.000

Running aMoRe: set the Tabling parameter BADD 
(the amount to add to the Bvalue) to -1.822
***************************************************************************


#CCP4I TERMINATION STATUS 1 
#CCP4I TERMINATION TIME 24 Jul 2003  11:42:19
#CCP4I TERMINATION OUTPUT_FILES  /y/people/mgwt/TEST/2003test_156_peaks.pdb 2003test /y/people/mgwt/TEST/2003test_156_peaks.ha 2003test
#CCP4I MESSAGE Task completed successfully