------------------------ 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. ******************************************************* * --- SOLVE --- * * * * Automated structure solution for MAD and MIR * * * * Please type "solvehelp" for on-line help * * or see "http://solve.lanl.gov" * ******************************************************* (version 2.09 of 02-Apr-2005 / Size = 12) Tom Terwilliger, Los Alamos National Laboratory, "terwilliger@LANL.gov" Dataset title: armadillo repeat of beta catenin 4-wavelength MAD data Space group number is: 20 Space group name from file name is: c2221 Rescaling standard dataset to put it on approximate absolute scale. NRES = 700; expected = 1372000. ; observed in lowest resolution shell = 130033.9 ... Scale factor = 10.55110 -------------------------------------------------- *** Analysis of this scaled MAD data set *** Fbar,sigma,Delano,sigma for 4 wavelengths written to: mad_fbar.scl F+,sigma,F-,sigma for 4 wavelengths written to: mad_fpfm.scl ** Completeness of Fbar data at each wavelength: ** Completeness of dataset 1 ( F > 2.000000 * sigma) Wavelength # 1 ! a label for this wavelength Reflections observed: Possible Found % complete shell dmin 1 5.400 2224 2196 98.7 2 4.050 2978 2958 99.3 3 3.780 1168 1155 98.9 4 3.578 1128 1118 99.1 5 3.375 1402 1384 98.7 6 3.240 1156 1141 98.7 7 3.105 1357 1324 97.6 8 2.970 1588 1528 96.2 9 2.835 1909 1833 96.0 10 2.700 2307 2142 92.8 total 17217 16779 97.5 Completeness of dataset 2 ( F > 2.000000 * sigma) set 2 Reflections observed: Possible Found % complete shell dmin 1 5.400 2224 2203 99.1 2 4.050 2978 2966 99.6 3 3.780 1168 1163 99.6 4 3.578 1128 1121 99.4 5 3.375 1402 1383 98.6 6 3.240 1156 1136 98.3 7 3.105 1357 1326 97.7 8 2.970 1588 1547 97.4 9 2.835 1909 1830 95.9 10 2.700 2307 2157 93.5 total 17217 16832 97.8 Completeness of dataset 3 ( F > 2.000000 * sigma) set 3 Reflections observed: Possible Found % complete shell dmin 1 5.400 2224 2201 99.0 2 4.050 2978 2949 99.0 3 3.780 1168 1159 99.2 4 3.578 1128 1121 99.4 5 3.375 1402 1380 98.4 6 3.240 1156 1129 97.7 7 3.105 1357 1322 97.4 8 2.970 1588 1540 97.0 9 2.835 1909 1836 96.2 10 2.700 2307 2169 94.0 total 17217 16806 97.6 Completeness of dataset 4 ( F > 2.000000 * sigma) set 4 Reflections observed: Possible Found % complete shell dmin 1 5.400 2224 2194 98.7 2 4.050 2978 2960 99.4 3 3.780 1168 1163 99.6 4 3.578 1128 1121 99.4 5 3.375 1402 1383 98.6 6 3.240 1156 1140 98.6 7 3.105 1357 1337 98.5 8 2.970 1588 1551 97.7 9 2.835 1909 1855 97.2 10 2.700 2307 2213 95.9 total 17217 16917 98.3 ** R-factors for F-bar data dispersive differences ** Dispersive differences lambda 2 - lambda 1 (Delta f-prime = 9.839999 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 5.400 2174 816.187 0.054 1.000 51.13 22.88 2.23 2 4.050 2926 830.537 0.039 1.000 33.38 23.27 1.43 3 3.780 1142 875.459 0.033 1.000 25.63 25.46 1.01 4 3.578 1113 778.337 0.036 1.001 23.92 25.32 0.94 5 3.375 1363 648.302 0.041 1.000 21.56 25.59 0.84 6 3.240 1120 573.931 0.045 1.000 17.92 26.41 0.68 7 3.105 1304 530.735 0.047 0.999 17.85 25.94 0.69 8 2.970 1500 484.570 0.048 1.000 10.11 27.45 0.37 9 2.835 1791 435.663 0.054 1.000 10.86 27.70 0.39 10 2.700 2076 390.779 0.062 1.001 0.01 30.33 0.00 Total: 16509 642.529 0.045 1.000 27.08 25.98 0.93 Recommended resolution cut-off = 2.78 Dispersive differences lambda 3 - lambda 1 (Delta f-prime = 11.23000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 5.400 2174 816.710 0.061 1.001 58.10 24.56 2.37 2 4.050 2924 831.337 0.043 1.000 37.92 24.82 1.53 3 3.780 1144 876.187 0.036 1.000 29.73 27.29 1.09 4 3.578 1109 776.335 0.039 1.001 26.98 26.64 1.01 5 3.375 1363 648.632 0.044 1.000 23.27 27.48 0.85 6 3.240 1121 574.021 0.047 1.000 19.84 27.84 0.71 7 3.105 1304 531.127 0.050 1.000 18.70 27.04 0.69 8 2.970 1501 484.179 0.053 1.000 15.34 28.35 0.54 9 2.835 1793 434.658 0.056 1.000 9.34 28.97 0.32 10 2.700 2078 390.331 0.064 1.001 2.99 31.06 0.10 Total: 16511 642.422 0.049 1.000 30.66 27.32 0.99 Recommended resolution cut-off = 2.75 Dispersive differences lambda 4 - lambda 1 (Delta f-prime = 0.8200001 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 5.400 2119 781.402 0.015 1.000 0.00 16.53 0.00 2 4.050 2908 824.047 0.014 1.000 0.00 17.97 0.00 3 3.780 1136 875.562 0.014 1.000 0.00 20.47 0.00 4 3.578 1099 778.232 0.016 1.000 0.00 19.72 0.00 5 3.375 1354 645.728 0.022 1.000 0.00 19.53 0.00 6 3.240 1108 577.205 0.025 1.000 0.00 19.41 0.00 7 3.105 1300 531.364 0.028 1.000 0.00 19.29 0.00 8 2.970 1488 487.445 0.029 1.000 0.00 19.71 0.00 9 2.835 1779 435.592 0.035 1.000 0.00 19.84 0.00 10 2.700 2077 389.602 0.043 1.000 0.01 21.57 0.00 Total: 16368 636.370 0.022 1.000 0.00 19.28 0.00 Recommended resolution cut-off = 2.70 Dispersive differences lambda 3 - lambda 2 (Delta f-prime = 1.390000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 5.400 2157 811.115 0.015 1.000 0.00 16.98 0.00 2 4.050 2908 828.386 0.014 1.000 0.00 16.72 0.00 3 3.780 1142 873.439 0.012 1.000 0.00 17.74 0.00 4 3.578 1095 777.296 0.015 1.000 0.00 16.99 0.00 5 3.375 1351 648.868 0.019 1.000 0.00 17.46 0.00 6 3.240 1101 578.541 0.022 1.000 0.00 16.94 0.00 7 3.105 1293 532.831 0.027 1.000 6.25 17.10 0.37 8 2.970 1500 485.711 0.030 1.000 5.81 17.93 0.32 9 2.835 1772 436.868 0.033 1.000 2.80 18.12 0.15 10 2.700 2066 389.851 0.040 1.000 0.01 20.02 0.00 Total: 16385 641.917 0.020 1.000 0.00 17.66 0.08 Recommended resolution cut-off = 2.70 Dispersive differences lambda 4 - lambda 2 (Delta f-prime = 9.020000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 5.400 2172 803.461 0.053 0.999 48.36 23.19 2.08 2 4.050 2932 826.525 0.037 1.000 30.61 23.49 1.30 3 3.780 1150 867.979 0.031 1.000 21.78 25.55 0.85 4 3.578 1112 777.724 0.033 1.000 20.65 24.78 0.83 5 3.375 1362 644.660 0.037 1.000 18.35 23.74 0.77 6 3.240 1122 576.081 0.040 1.000 16.82 23.24 0.72 7 3.105 1314 527.028 0.043 1.000 15.53 23.61 0.66 8 2.970 1519 482.101 0.045 1.000 11.86 24.48 0.48 9 2.835 1793 433.858 0.049 1.000 11.23 24.13 0.47 10 2.700 2098 386.547 0.056 0.999 0.00 26.85 0.00 Total: 16574 637.721 0.042 1.000 25.02 24.31 0.88 Recommended resolution cut-off = 2.81 Dispersive differences lambda 4 - lambda 3 (Delta f-prime = 10.41000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 5.400 2168 802.834 0.060 0.999 55.31 24.27 2.28 2 4.050 2927 829.553 0.042 1.000 35.98 24.38 1.48 3 3.780 1147 870.461 0.034 1.000 25.96 26.71 0.97 4 3.578 1114 777.550 0.037 1.000 25.38 25.64 0.99 5 3.375 1361 645.221 0.040 1.000 21.23 24.68 0.86 6 3.240 1120 575.033 0.043 1.000 19.55 23.69 0.83 7 3.105 1307 527.948 0.045 1.000 18.06 23.54 0.77 8 2.970 1510 480.822 0.048 1.000 14.77 24.19 0.61 9 2.835 1804 431.343 0.052 1.000 13.72 24.16 0.57 10 2.700 2121 383.763 0.057 0.999 7.37 26.50 0.28 Total: 16579 637.168 0.046 1.000 29.23 24.78 1.03 Recommended resolution cut-off = 2.70 Anomalous differences lambda 1 (f" = 3.400000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 5.400 1725 804.284 0.051 1.000 43.09 27.31 1.58 2 4.050 2560 837.861 0.040 1.000 29.44 29.85 0.99 3 3.780 1008 879.864 0.035 1.000 17.57 33.97 0.52 4 3.578 992 782.253 0.040 1.000 20.85 33.11 0.63 5 3.375 1217 658.389 0.045 1.000 15.24 34.19 0.45 6 3.240 1004 575.517 0.052 1.001 14.30 34.37 0.42 7 3.105 1161 534.522 0.056 1.000 15.62 33.17 0.47 8 2.970 1342 492.107 0.057 1.000 4.57 34.42 0.13 9 2.835 1620 435.326 0.068 1.000 7.78 35.92 0.22 10 2.700 1878 394.082 0.077 1.000 0.01 37.85 0.00 Total: 14507 641.111 0.050 1.000 22.06 33.29 0.58 Recommended resolution cut-off = 3.02 Anomalous differences lambda 2 (f" = 8.740000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 5.400 1740 803.429 0.083 1.001 75.20 34.94 2.15 2 4.050 2560 838.090 0.060 0.999 52.09 34.95 1.49 3 3.780 1019 876.695 0.049 1.000 38.86 36.78 1.06 4 3.578 994 778.083 0.056 1.000 40.16 35.62 1.13 5 3.375 1221 655.198 0.058 1.001 31.53 36.10 0.87 6 3.240 1015 572.173 0.064 1.001 27.41 35.53 0.77 7 3.105 1164 530.065 0.067 1.000 26.40 35.13 0.75 8 2.970 1377 486.713 0.071 1.000 23.40 36.02 0.65 9 2.835 1619 436.749 0.079 1.001 21.95 36.32 0.60 10 2.700 1896 392.176 0.088 1.001 14.51 40.45 0.36 Total: 14605 638.744 0.067 1.000 41.08 36.28 1.03 Recommended resolution cut-off = 2.70 Anomalous differences lambda 3 (f" = 2.560000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 5.400 1734 790.368 0.028 1.000 8.45 26.54 0.32 2 4.050 2546 834.436 0.024 1.000 0.00 26.73 0.00 3 3.780 1005 877.528 0.022 1.000 0.00 28.28 0.00 4 3.578 993 776.060 0.026 1.000 0.00 27.10 0.00 5 3.375 1217 652.855 0.030 1.001 0.00 27.28 0.00 6 3.240 1018 572.682 0.035 1.001 0.00 26.65 0.00 7 3.105 1158 533.230 0.038 1.000 5.24 25.43 0.21 8 2.970 1371 487.252 0.043 1.000 2.37 26.37 0.09 9 2.835 1626 435.299 0.049 1.000 4.92 26.58 0.18 10 2.700 1904 390.397 0.058 1.000 0.00 28.31 0.00 Total: 14572 635.578 0.033 1.000 0.00 26.94 0.08 Recommended resolution cut-off = 4.05 Anomalous differences lambda 4 (f" = 1.130000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 5.400 1729 787.618 0.017 1.000 0.00 23.53 0.00 2 4.050 2539 828.206 0.018 1.000 0.00 24.79 0.00 3 3.780 1012 868.856 0.019 1.000 0.00 27.88 0.00 4 3.578 986 777.892 0.020 1.000 0.00 26.18 0.00 5 3.375 1221 652.180 0.025 1.000 0.00 24.08 0.00 6 3.240 1014 574.581 0.028 1.000 0.00 22.70 0.00 7 3.105 1171 528.892 0.030 1.000 0.00 22.22 0.00 8 2.970 1377 483.181 0.034 0.999 0.00 22.22 0.00 9 2.835 1646 432.946 0.040 1.000 3.84 21.62 0.18 10 2.700 1952 385.809 0.048 1.001 0.00 23.45 0.00 Total: 14647 630.861 0.025 1.000 0.00 23.82 0.02 Recommended resolution cut-off = 2.70 ANALYZE_MAD: Run MADMRG and MADBST on MAD data to get ready for SOLVE Correlation of anomalous differences at different wavelengths. (You should probably cut your data off at the resolution where this drops below about 0.3. A good dataset has correlation between peak and remote of at least 0.7 overall. Data with correlations below about 0.5 probably are not contributing much.) CORRELATION FOR WAVELENGTH PAIRS DMIN 1 VS 2 1 VS 3 1 VS 4 2 VS 3 2 VS 4 3 VS 4 5.40 0.84 0.66 0.42 0.79 0.41 0.36 4.05 0.75 0.53 0.36 0.69 0.35 0.33 3.78 0.65 0.43 0.21 0.60 0.23 0.19 3.58 0.67 0.38 0.24 0.58 0.27 0.22 3.38 0.56 0.31 0.19 0.50 0.19 0.17 3.24 0.53 0.28 0.12 0.40 0.14 0.14 3.11 0.48 0.21 0.14 0.36 0.18 0.16 2.97 0.44 0.25 0.11 0.38 0.18 0.11 2.84 0.41 0.21 0.08 0.32 0.13 0.06 2.70 0.33 0.11 0.10 0.25 0.13 0.12 ALL 0.63 0.37 0.22 0.52 0.24 0.19 Final refined values of fprime and fdoubleprime Form factors at lambda = 0.9000 f-prime = -3.20 f" = 4.77 Form factors at lambda = 0.9794 f-prime = -12.20 f" = 10.92 Form factors at lambda = 0.9797 f-prime = -13.32 f" = 2.86 Form factors at lambda = 0.9897 f-prime = -4.63 f" = 1.28 Fa Patterson from MADBST to be written to: patterson.patt Script file suitable for running SOLVE written to: solve_mad.script Datafile for SOLVE with MADMRG-compressed dataset ("Fnat",sig,"Fder",sig,"Delano",sig,iso diffs, ano diffs, , from MADBST) is: solve.data **** SOLVE: Solutions to MIR or SIR datasets ****** Derivatives considered: 4 (NSET) Cross-vectors tested in HASSP: 20 (ICRMAX, DEFAULT=20) HASSP solutions saved per deriv: 30 (NTOPHASSP, DEFAULT=30) Fourier peaks saved per map: 40 (NTOPFOUR, DEFAULT=10) Sites per derivative: 15 (NSOLSITE, DEFAULT=20) Derivative solutions per seed: 5 (NTOPDERIV, DEFAULT=5) Seeds per derivative tested: 10 (NSEEDTEST,DEFAULT=10) Sorted seeds to use 5 (NSEEDSOLVE, DEFAULT=5) Number of final solutions saved: 5 (NTOPSOLVE, DEFAULT=5) Solutions obtained will be compared to input solution (ICHECKSOLVE) Correlated phasing used (CORRELPHASE) Patterson map for derivative 2 will be read directly from: patterson.patt For derivative 2 the heavy atom structure factor components parallel to and perpendicular to the native structure factor will be read from columns 9 and 10 Datafile with 10 columns of data: Title:MADMRG output (cols 1 to 8) and MADBST fh cos,sin theta (c Data: madmrg: MOCK FNAT Data: madmrg: MOCK sig FNAT Data: madmrg: MOCK FDER Data: madmrg: MOCK sig FDER Data: madmrg: MOCK DEL ANO Data: madmrg: MOCK sig DEL ANO Data: madmrg: Del iso for Patterson Data: madmrg: Sigma of del iso for Patterson Data: = Fa component along Fo weighted by fom Data: = weighted Fa component perpendicular to Fo Fnat,sigma taken from columns 1 2 Fder,sig,Delano,sig deriv 2 from cols: 3 4 5 6 Check solution to be compared to all solutions found: Derivative 1: Site X Y Z Derivative 2: Site X Y Z 1 0.263 0.663 0.029 2 0.417 0.611 0.008 3 0.477 0.725 0.025 4 0.459 0.743 0.472 5 0.408 0.746 0.140 6 0.442 0.839 0.076 7 0.133 0.497 0.436 8 0.096 0.586 0.380 9 0.076 0.624 0.397 10 0.115 0.780 0.372 11 0.139 0.724 0.410 12 0.092 0.706 0.402 13 0.215 0.827 0.376 14 0.330 0.616 0.231 15 0.181 0.851 0.162 Derivative 3: Site X Y Z Derivative 4: Site X Y Z ********************************************************** ANALYZE_SOLVE: analysis of top 1 solutions ************************************************************* Solution 1 *********************** Analysis of this solution ************* ****** Analysis of non-randomness of native Fourier map ****** A. Maps with distinct solvent regions havea high standard deviation of local r.m.s. electron density. For this map the SD of this local r.m.s. is 0.3484668 B. Maps with distinct solvent regions also have a high correlation of local r.m.s. electron density with density at neighboring locations. Typical values for poor maps in this structure solution are 0.1171082 +/- 5.5471703E-02 For this map the correlation of r.m.s. density in neighboring boxes is 0.6060044 The correlation coefficient is used here in scoring. Skew of the map is: 0.4625264 ****** Analysis of derivative solutions with the difference Patterson ****** and with cross-validation difference Fouriers ----------------------------------------------- Derivative # 2 List of sites analyzed for compatibility with difference Patterson PEAK X Y Z OPTIMIZED RELATIVE OCCUPANCY 1 0.833 0.118 0.231 66.639 2 0.424 0.125 0.102 60.432 3 0.944 0.337 0.076 57.477 4 0.868 0.497 0.062 56.229 5 0.681 0.351 0.162 50.416 6 0.403 0.083 0.118 54.187 7 0.042 0.243 0.028 45.631 8 0.979 0.226 0.025 49.770 9 0.389 0.281 0.130 39.266 10 0.285 0.326 0.125 32.344 11 0.410 0.212 0.097 30.225 12 0.361 0.222 0.090 35.002 13 0.910 0.243 0.139 26.396 14 0.889 0.104 0.012 19.209 15 0.764 0.167 0.028 24.865 Evaluation of this test soln with 15 sites after optimizing occupancy of each site Cross-vectors for sites 1 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.667 -0.236 0.500 7762.94 8881.45 2 2 -1.667 0.000 0.037 6621.59 8881.45 2 3 0.000 -0.236 -0.463 6340.11 8881.45 2 Cross-vectors for sites 2 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.410 0.007 -0.130 7287.10 4027.09 1 2 -1.257 -0.243 0.370 7227.19 4027.09 1 3 -1.257 0.007 0.167 8512.62 4027.09 1 4 -0.410 -0.243 -0.333 5953.13 4027.09 1 Cross-vectors for sites 2 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.847 0.000 0.296 4840.62 7303.97 2 2 0.000 -0.250 -0.204 5029.59 7303.97 2 Cross-vectors for sites 3 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.111 0.219 -0.155 5636.24 3830.21 1 2 -1.778 -0.455 0.345 5094.47 3830.21 1 3 -1.778 0.219 0.192 3562.32 3830.21 1 4 0.111 -0.455 -0.308 5183.66 3830.21 1 Cross-vectors for sites 3 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.521 0.212 -0.025 4484.42 3473.44 1 2 -1.368 -0.462 0.475 4281.19 3473.44 1 3 -1.368 0.212 0.322 4576.54 3473.44 1 4 0.521 -0.462 -0.178 4893.72 3473.44 1 Cross-vectors for sites 3 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.889 -0.674 0.500 4699.89 6607.25 2 2 -1.889 0.000 0.347 5774.54 6607.25 2 3 0.000 -0.674 -0.153 3937.11 6607.25 2 Cross-vectors for sites 4 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.035 0.378 -0.169 3412.38 3747.03 1 2 -1.701 -0.615 0.331 6116.88 3747.03 1 3 -1.701 0.378 0.206 7368.03 3747.03 1 4 0.035 -0.615 -0.294 3544.71 3747.03 1 Cross-vectors for sites 4 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.444 0.372 -0.039 3604.90 3398.01 1 2 -1.292 -0.622 0.461 3151.94 3398.01 1 3 0.444 -0.622 -0.164 4100.05 3398.01 1 Cross-vectors for sites 4 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.076 0.160 -0.014 3997.58 3231.89 1 2 -1.812 -0.833 0.486 3929.86 3231.89 1 3 -1.812 0.160 0.361 4952.37 3231.89 1 4 -0.076 -0.833 -0.139 4119.74 3231.89 1 Cross-vectors for sites 4 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.736 -0.993 0.500 6925.96 6323.41 2 2 -1.736 0.000 0.375 1726.50 6323.41 2 3 0.000 -0.993 -0.125 6625.76 6323.41 2 Cross-vectors for sites 5 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.153 0.233 -0.069 4355.24 3359.64 1 2 -1.514 -0.469 0.431 6269.49 3359.64 1 3 -1.514 0.233 0.106 7573.38 3359.64 1 4 -0.153 -0.469 -0.394 4687.07 3359.64 1 Cross-vectors for sites 5 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.257 0.226 0.060 4052.52 3046.70 1 2 -1.104 -0.476 0.560 2630.22 3046.70 1 3 -1.104 0.226 0.236 3893.40 3046.70 1 4 0.257 -0.476 -0.264 3472.42 3046.70 1 Cross-vectors for sites 5 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.264 0.014 0.086 2084.01 2897.75 1 2 -1.625 -0.688 0.586 5054.75 2897.75 1 3 -1.625 0.014 0.262 3451.61 2897.75 1 4 -0.264 -0.688 -0.238 3180.23 2897.75 1 Cross-vectors for sites 5 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.188 -0.146 0.100 2246.14 2834.82 1 2 -1.549 -0.847 0.600 3705.33 2834.82 1 3 -1.549 -0.146 0.275 2381.94 2834.82 1 4 -0.188 -0.847 -0.225 1948.49 2834.82 1 Cross-vectors for sites 5 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.361 -0.701 0.500 871.956 5083.48 2 2 -1.361 0.000 0.176 5352.87 5083.48 2 3 0.000 -0.701 -0.324 3443.16 5083.48 2 Cross-vectors for sites 6 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.236 -0.201 0.387 4207.56 3610.95 1 2 -0.431 -0.201 -0.350 4478.70 3610.95 1 Cross-vectors for sites 6 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.021 -0.042 0.016 -673.853 3274.60 1 2 -0.826 -0.042 0.280 3291.93 3274.60 1 3 -0.021 -0.208 -0.220 3112.12 3274.60 1 Cross-vectors for sites 6 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.542 -0.253 0.042 5079.83 3114.51 1 2 -1.347 -0.420 0.542 4274.16 3114.51 1 3 -1.347 -0.253 0.306 4081.66 3114.51 1 4 -0.542 -0.420 -0.194 2685.58 3114.51 1 Cross-vectors for sites 6 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.465 -0.413 0.056 4000.08 3046.87 1 2 -1.271 -0.580 0.556 4452.05 3046.87 1 Cross-vectors for sites 6 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.083 -0.434 0.456 5414.77 2731.87 1 2 -1.083 -0.267 0.220 2516.87 2731.87 1 Cross-vectors for sites 6 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.000 -0.167 -0.236 3159.05 5872.43 2 Cross-vectors for sites 7 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.875 -0.361 0.296 3599.32 3040.81 1 2 -0.875 0.125 0.241 3969.16 3040.81 1 3 -0.792 -0.361 -0.259 3355.28 3040.81 1 Cross-vectors for sites 7 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.382 0.118 -0.074 2364.84 2757.57 1 2 -0.465 -0.368 0.426 3749.95 2757.57 1 3 -0.465 0.118 0.370 1423.26 2757.57 1 4 -0.382 -0.368 -0.130 3835.31 2757.57 1 Cross-vectors for sites 7 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.903 -0.094 -0.049 3369.54 2622.75 1 2 -0.986 -0.580 0.451 3206.65 2622.75 1 3 -0.986 -0.094 0.396 4351.27 2622.75 1 4 -0.903 -0.580 -0.104 2023.07 2622.75 1 Cross-vectors for sites 7 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.826 -0.253 -0.035 1088.48 2565.80 1 2 -0.910 -0.740 0.465 3162.91 2565.80 1 3 -0.910 -0.253 0.410 1789.85 2565.80 1 4 -0.826 -0.740 -0.090 2355.53 2565.80 1 Cross-vectors for sites 7 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.639 -0.108 -0.134 2542.93 2300.53 1 2 -0.722 -0.594 0.366 2348.91 2300.53 1 3 -0.722 -0.108 0.310 3219.99 2300.53 1 4 -0.639 -0.594 -0.190 2362.56 2300.53 1 Cross-vectors for sites 7 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.361 0.160 -0.090 3156.54 2472.61 1 2 -0.444 -0.326 0.410 2106.12 2472.61 1 3 -0.444 0.160 0.354 2426.81 2472.61 1 4 -0.361 -0.326 -0.146 2154.48 2472.61 1 Cross-vectors for sites 7 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.083 -0.486 0.500 4286.02 4164.42 2 2 -0.083 0.000 0.444 2470.77 4164.42 2 3 0.000 -0.486 -0.056 2406.42 4164.42 2 Cross-vectors for sites 8 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.812 -0.344 0.294 3207.76 3316.62 1 2 -1.812 0.108 0.243 4100.44 3316.62 1 3 0.146 -0.344 -0.257 3973.69 3316.62 1 Cross-vectors for sites 8 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.556 0.101 -0.076 2417.78 3007.69 1 2 -1.403 0.101 0.373 3341.48 3007.69 1 Cross-vectors for sites 8 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.924 -0.111 0.398 2481.87 2860.64 1 2 0.035 -0.562 -0.102 2663.22 2860.64 1 Cross-vectors for sites 8 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.111 -0.271 -0.037 3541.12 2798.52 1 2 -1.847 -0.722 0.463 3921.51 2798.52 1 3 -1.847 -0.271 0.412 4156.23 2798.52 1 4 0.111 -0.722 -0.088 3698.03 2798.52 1 Cross-vectors for sites 8 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.299 -0.125 -0.137 1984.82 2509.19 1 2 -1.660 -0.576 0.363 2601.68 2509.19 1 3 0.299 -0.576 -0.188 3273.56 2509.19 1 Cross-vectors for sites 8 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.382 0.142 0.356 2557.58 2696.88 1 Cross-vectors for sites 8 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.021 -0.469 0.498 6745.58 4542.14 2 2 0.938 -0.469 -0.053 2310.14 2271.07 1 Cross-vectors for sites 8 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.000 -0.451 -0.051 2375.81 4954.12 2 Cross-vectors for sites 9 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.444 0.163 -0.102 3544.70 2616.63 1 2 -1.222 -0.399 0.398 4240.80 2616.63 1 3 -1.222 0.163 0.139 3683.57 2616.63 1 4 -0.444 -0.399 -0.361 3122.46 2616.63 1 Cross-vectors for sites 9 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.812 -0.406 0.528 1913.22 2372.90 1 2 -0.812 0.156 0.269 1825.17 2372.90 1 3 -0.035 -0.406 -0.231 3399.44 2372.90 1 Cross-vectors for sites 9 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.556 -0.618 -0.206 3349.93 2256.89 1 Cross-vectors for sites 9 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.479 -0.215 0.067 3264.66 2207.88 1 2 -1.257 -0.778 0.567 1449.56 2207.88 1 3 -1.257 -0.215 0.308 1814.21 2207.88 1 Cross-vectors for sites 9 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.292 -0.069 -0.032 2424.97 1979.61 1 2 -1.069 -0.632 0.468 2465.55 1979.61 1 3 -0.292 -0.632 -0.292 3204.55 1979.61 1 Cross-vectors for sites 9 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.014 0.198 0.012 3177.71 2127.69 1 2 -0.792 -0.365 0.512 3044.27 2127.69 1 3 -0.014 -0.365 -0.248 3243.12 2127.69 1 Cross-vectors for sites 9 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.347 0.038 0.102 1103.84 1791.75 1 2 -0.431 -0.524 0.602 2170.75 1791.75 1 3 -0.431 0.038 0.343 2164.14 1791.75 1 4 0.347 -0.524 -0.157 1256.26 1791.75 1 Cross-vectors for sites 9 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.368 -0.507 0.604 2676.42 1954.26 1 2 -1.368 0.056 0.345 2152.03 1954.26 1 3 -0.590 -0.507 -0.155 3131.40 1954.26 1 Cross-vectors for sites 9 and 9 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.778 -0.562 0.500 2170.29 3083.61 2 2 -0.778 0.000 0.241 269.253 3083.61 2 3 0.000 -0.562 -0.259 1890.65 3083.61 2 Cross-vectors for sites 10 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.549 -0.444 -0.356 1569.29 2155.39 1 Cross-vectors for sites 10 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.139 0.201 0.023 3570.39 1954.62 1 2 -0.708 -0.451 0.523 2580.55 1954.62 1 3 -0.708 0.201 0.273 1941.11 1954.62 1 4 -0.139 -0.451 -0.227 3095.37 1954.62 1 Cross-vectors for sites 10 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.229 -0.663 0.549 1361.23 1859.06 1 2 -1.229 -0.010 0.299 812.953 1859.06 1 3 -0.660 -0.663 -0.201 1162.24 1859.06 1 Cross-vectors for sites 10 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.583 -0.170 0.062 1525.18 1818.69 1 2 -1.153 -0.823 0.562 1713.38 1818.69 1 3 -1.153 -0.170 0.312 1447.40 1818.69 1 4 -0.583 -0.823 -0.188 2177.62 1818.69 1 Cross-vectors for sites 10 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.965 -0.677 0.463 804.070 1630.66 1 2 -0.965 -0.024 0.213 2398.00 1630.66 1 3 -0.396 -0.677 -0.287 2307.83 1630.66 1 Cross-vectors for sites 10 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.118 0.243 0.007 2537.54 1752.64 1 2 -0.688 -0.410 0.507 3170.78 1752.64 1 3 -0.688 0.243 0.257 2190.48 1752.64 1 4 -0.118 -0.410 -0.243 1582.98 1752.64 1 Cross-vectors for sites 10 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.243 0.083 0.097 1496.05 1475.91 1 2 -0.326 -0.569 0.597 2023.81 1475.91 1 3 0.243 -0.569 -0.153 1806.99 1475.91 1 Cross-vectors for sites 10 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.694 0.101 0.100 2272.88 1609.78 1 2 -1.264 -0.552 0.600 1632.16 1609.78 1 Cross-vectors for sites 10 and 9 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.104 0.045 -0.005 -53.2615 1270.03 1 Cross-vectors for sites 10 and 10 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.569 -0.653 0.500 271.114 2092.32 2 Cross-vectors for sites 11 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.424 0.094 -0.134 3204.95 2014.15 1 2 -1.243 -0.330 0.366 2067.18 2014.15 1 3 -0.424 -0.330 -0.329 2210.86 2014.15 1 Cross-vectors for sites 11 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.014 0.087 -0.005 2411.42 1826.54 1 2 -0.833 0.087 0.301 1640.39 1826.54 1 3 -0.014 -0.337 -0.199 2126.26 1826.54 1 Cross-vectors for sites 11 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.535 -0.125 0.021 2621.83 1737.24 1 2 -1.354 -0.125 0.326 2123.10 1737.24 1 Cross-vectors for sites 11 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.458 -0.285 0.035 2330.40 1699.52 1 2 -1.278 -0.708 0.535 2280.89 1699.52 1 3 -1.278 -0.285 0.340 1625.96 1699.52 1 4 -0.458 -0.708 -0.160 1764.26 1699.52 1 Cross-vectors for sites 11 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.271 -0.139 -0.065 1080.50 1523.81 1 2 -1.090 -0.562 0.435 2161.71 1523.81 1 3 -0.271 -0.562 -0.259 994.003 1523.81 1 Cross-vectors for sites 11 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.007 -0.295 -0.215 3955.88 3275.59 2 Cross-vectors for sites 11 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.368 -0.031 0.069 1773.23 1379.20 1 2 -0.451 -0.031 0.375 1904.71 1379.20 1 3 0.368 -0.455 -0.125 2211.70 1379.20 1 Cross-vectors for sites 11 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.389 -0.438 0.572 1137.69 1504.30 1 2 -0.569 -0.438 -0.123 961.247 1504.30 1 Cross-vectors for sites 11 and 9 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.799 -0.493 0.468 1078.95 1186.81 1 2 0.021 -0.493 -0.227 1321.44 1186.81 1 Cross-vectors for sites 11 and 10 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.125 -0.115 -0.028 1329.81 977.607 1 Cross-vectors for sites 11 and 11 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.000 -0.424 -0.194 -1639.13 1827.10 2 Cross-vectors for sites 12 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 12 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 12 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.583 -0.559 -0.167 1751.71 2011.80 1 Cross-vectors for sites 12 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 12 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.042 -0.128 0.248 1565.15 1764.63 1 Cross-vectors for sites 12 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 12 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 12 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 12 and 9 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.750 -0.059 0.280 1772.06 1374.37 1 Cross-vectors for sites 12 and 10 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.646 -0.104 0.285 514.471 1132.11 1 2 0.076 -0.549 -0.215 1131.18 1132.11 1 Cross-vectors for sites 12 and 11 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 12 and 12 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.722 0.000 0.319 2689.29 2450.24 2 Cross-vectors for sites 13 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.076 0.125 -0.093 1274.29 1758.97 1 2 -1.743 -0.361 0.407 1256.19 1758.97 1 Cross-vectors for sites 13 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 13 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 13 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.042 -0.253 0.076 1318.54 1484.20 1 2 -1.778 -0.253 0.299 1020.55 1484.20 1 Cross-vectors for sites 13 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.229 -0.108 -0.023 1840.21 1330.75 1 2 -1.590 -0.594 0.477 1631.21 1330.75 1 3 -1.590 -0.108 0.199 1009.35 1330.75 1 Cross-vectors for sites 13 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.507 0.160 0.021 2704.85 2860.59 2 2 0.507 -0.326 -0.257 3481.26 2860.59 2 Cross-vectors for sites 13 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.868 0.000 0.111 2352.91 2408.93 2 2 -0.951 0.000 0.333 2739.52 2408.93 2 Cross-vectors for sites 13 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.069 0.017 0.113 1114.51 1313.71 1 2 -0.069 -0.469 -0.164 1548.05 1313.71 1 Cross-vectors for sites 13 and 9 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.521 -0.038 0.009 1660.51 1036.45 1 2 -1.299 -0.038 0.231 1359.61 1036.45 1 3 0.521 -0.524 -0.269 2189.55 1036.45 1 Cross-vectors for sites 13 and 10 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.625 -0.083 0.014 892.150 853.749 1 Cross-vectors for sites 13 and 11 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.500 -0.455 -0.236 2301.77 1595.61 2 Cross-vectors for sites 13 and 12 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.271 -0.465 0.549 549.616 923.892 1 Cross-vectors for sites 13 and 13 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.000 -0.486 -0.278 1383.03 1393.46 2 Cross-vectors for sites 14 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 14 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.465 -0.021 -0.090 108.051 1160.86 1 Cross-vectors for sites 14 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.833 -0.441 0.435 1267.20 1104.10 1 2 -1.833 -0.233 0.412 1682.35 1104.10 1 Cross-vectors for sites 14 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.021 -0.392 -0.051 831.384 1080.13 1 Cross-vectors for sites 14 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.208 -0.247 -0.150 1125.05 968.457 1 2 0.208 -0.455 -0.174 678.068 968.457 1 Cross-vectors for sites 14 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.486 -0.188 -0.130 1833.41 1040.90 1 Cross-vectors for sites 14 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.931 -0.139 0.461 1826.99 876.551 1 2 0.847 -0.347 -0.039 -428.749 876.551 1 Cross-vectors for sites 14 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.090 -0.330 -0.037 1844.90 956.056 1 Cross-vectors for sites 14 and 9 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.500 -0.385 -0.141 2399.63 1508.55 2 Cross-vectors for sites 14 and 10 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.604 -0.222 -0.113 786.134 621.317 1 2 -1.174 -0.431 0.387 856.146 621.317 1 3 -1.174 -0.222 0.363 1371.82 621.317 1 Cross-vectors for sites 14 and 11 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.299 -0.316 0.414 1643.83 580.605 1 2 0.479 -0.316 -0.109 1386.51 580.605 1 Cross-vectors for sites 14 and 12 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 14 and 13 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 14 and 14 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.778 -0.208 0.500 -655.210 738.006 2 2 -1.778 0.000 0.477 -581.052 738.006 2 Cross-vectors for sites 15 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.597 -0.285 0.296 1900.63 1656.99 1 2 -0.069 -0.285 -0.259 569.216 1656.99 1 Cross-vectors for sites 15 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.188 0.042 0.370 2017.74 1502.65 1 2 0.340 -0.292 -0.130 1191.82 1502.65 1 Cross-vectors for sites 15 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.181 -0.170 -0.049 840.911 1429.18 1 2 -1.708 -0.503 0.451 4159.17 2858.36 2 3 -1.708 -0.170 0.396 1630.48 1429.18 1 Cross-vectors for sites 15 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.632 -0.663 0.465 572.442 1398.15 1 Cross-vectors for sites 15 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 15 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.361 -0.250 -0.146 1426.51 1347.37 1 Cross-vectors for sites 15 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.722 -0.076 0.000 2793.05 2269.26 2 2 0.722 -0.410 -0.056 2868.65 1134.63 1 Cross-vectors for sites 15 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.215 -0.059 0.002 1500.61 2475.09 2 2 -0.215 -0.392 -0.053 908.491 1237.54 1 Cross-vectors for sites 15 and 9 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.375 -0.115 -0.102 -118.429 976.354 1 Cross-vectors for sites 15 and 10 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.049 -0.493 0.403 534.750 804.249 1 2 0.479 -0.493 -0.153 1660.95 804.249 1 Cross-vectors for sites 15 and 11 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.174 -0.378 0.431 -359.155 751.550 1 Cross-vectors for sites 15 and 12 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 15 and 13 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.146 -0.076 -0.111 279.595 656.333 1 2 -0.146 -0.410 -0.167 -1006.17 656.333 1 Cross-vectors for sites 15 and 14 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.653 0.062 0.461 -241.305 477.647 1 Cross-vectors for sites 15 and 15 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.528 0.000 0.444 963.123 1236.56 2 2 0.000 -0.333 -0.056 1983.23 1236.56 2 Total of 209 of 465 patterson peaks used more than once. Overall quality of this Patterson soln = 27059.9 Overall quality of the fit to patterson = 0.896753 Avg normalized peak height = 1254.87 Cross-validation fouriers calculated with all heavy atoms in all derivs except the site being evaluated and any sites equivalent to it. Site x y z occ B -- PEAK HEIGHT -- 1 0.830 0.116 0.231 0.619 26.457 31.27 2 0.423 0.125 0.103 0.725 37.223 26.57 3 0.942 0.338 0.076 0.712 38.619 26.42 4 0.868 0.497 0.063 0.527 24.602 25.46 5 0.680 0.352 0.162 0.661 51.242 21.48 6 0.404 0.084 0.119 0.665 43.483 22.98 7 0.045 0.243 0.028 0.600 60.000 18.57 8 0.977 0.225 0.026 0.686 60.000 19.28 9 0.388 0.281 0.129 0.466 42.962 16.04 10 0.288 0.328 0.125 0.450 58.596 12.68 11 0.409 0.211 0.097 0.455 55.181 12.94 12 0.363 0.223 0.091 0.275 29.266 11.76 13 0.911 0.243 0.140 0.407 60.000 9.35 14 0.892 0.106 0.011 0.515 60.000 7.60 15 0.766 0.166 0.028 0.463 60.000 8.12 Summary of scoring for this solution: -- over many solutions-- -- this solution -- Criteria MEAN SD VALUE Z-SCORE Pattersons: 5.12 0.500 13.7 17.2 Cross-validation Fourier: 22.1 4.43 197. 39.4 NatFourier CCx100: 11.7 5.55 60.6 8.81 Mean figure of meritx100: 0.000E+00 5.00 68.8 13.8 Correction for Z-scores: -14.5 Overall Z-score value: 64.6 ****** Overall analysis of phasing for solution 1************ *** Re-estimation of scattering factors by refinement of occupancies using *** dispersive and anomalous differences. Estimation of scattering factors at each wavelength by refinement of occupancies relative to those found from the initial refinement carried out with data from MADMRG. Refining iso occupancies for iso diffs lambda 2 - lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 0.972 +/- 0.131 Delta f-prime based on input f-prime values: 8.996 New estimate of delta f-prime: 8.741 +/- 1.179 with sign of: -1. and Z of 52.5 Refining iso occupancies for iso diffs lambda 3 - lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 1.009 +/- 0.117 Delta f-prime based on input f-prime values: 10.120 New estimate of delta f-prime: 10.211 +/- 1.182 with sign of: -1. and Z of 60.6 Refining iso occupancies for iso diffs lambda 4 - lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 0.706 +/- 0.582 Delta f-prime based on input f-prime values: 1.421 New estimate of delta f-prime: 1.003 +/- 0.827 with sign of: -1. and Z of 6.1 Refining iso occupancies for iso diffs lambda 3 - lambda 2 Results of refinement: Ratio of occupancies to standard refinement: 2.338 +/- 1.167 Delta f-prime based on input f-prime values: 1.124 New estimate of delta f-prime: 2.628 +/- 1.311 with sign of: -1. and Z of 39.8 Refining iso occupancies for iso diffs lambda 4 - lambda 2 Results of refinement: Ratio of occupancies to standard refinement: 1.121 +/- 0.153 Delta f-prime based on input f-prime values: 7.575 New estimate of delta f-prime: 8.492 +/- 1.158 with sign of: 1. and Z of 52.8 Refining iso occupancies for iso diffs lambda 4 - lambda 3 Results of refinement: Ratio of occupancies to standard refinement: 1.149 +/- 0.109 Delta f-prime based on input f-prime values: 8.699 New estimate of delta f-prime: 9.993 +/- 0.948 with sign of: 1. and Z of 61.4 Refining ano occupancies for ano diffs lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 0.876 +/- 0.199 f" value based on input values: 4.772 New estimate of f": 4.178 +/- 0.951 Refining ano occupancies for ano diffs lambda 2 Results of refinement: Ratio of occupancies to standard refinement: 0.628 +/- 0.217 f" value based on input values: 10.918 New estimate of f": 6.861 +/- 2.367 Refining ano occupancies for ano diffs lambda 3 Results of refinement: Ratio of occupancies to standard refinement: 0.643 +/- 0.204 f" value based on input values: 2.857 New estimate of f": 1.838 +/- 0.583 Refining ano occupancies for ano diffs lambda 4 Results of refinement: Ratio of occupancies to standard refinement: 0.429 +/- 0.285 f" value based on input values: 1.277 New estimate of f": 0.548 +/- 0.364 Fitting f-prime values. Restraints: Lambda Target f-prime final f-prime weight 1 -3.205 -3.205 0.001 2 -12.200 -11.723 0.001 3 -13.324 -13.711 0.001 4 -4.625 -3.554 0.001 Delta-fprime targets: Lambda i j target delta-fprime final delta-fprime wgt 1 2 8.741 8.519 52.48 1 3 10.211 10.506 60.63 1 4 1.003 0.349 6.05 2 3 2.628 1.988 39.81 4 2 8.492 8.170 52.84 4 3 9.993 10.157 61.36 Residual for restraints: 0.39059E-01 Residual for targets: 5.8275 Final refined values of f-prime and f" Wavelength ------- f-prime -------- --------f"-------------- last refinement Refined last refinement Refined 1 -3.205 -3.205 4.772 4.178 2 -12.200 -11.723 10.918 6.861 3 -13.324 -13.711 2.857 1.838 4 -4.625 -3.554 1.277 0.548 *** Done with re-estimation of scattering factors *** HEAVY: Refine heavy atom parameters File title: armadillo repeat of beta catenin 4-wavelength MAD data CRYSTALLOGRAPHIC PARAMETERS A = 64.10 B = 102.00 C = 187.00 alpha = 90.00 beta = 90.00 gamma = 90.00 PHASES CALCULATED EVERY 5 DEGREES RESIDUALS CALCULATED ON EXTRA ZEROTH CYCLE ONLY SIGMAS FROM data FILE WILL BE USED STATISTICS WILL BE PRINTED ON ZEROTH CYCLE, SHIFTS ON LAST PHASING WILL BE DONE TAKING INTO ACCOUNT THE CORRELATIONS AMONG DERIVATIVES THE GROUPS OF DERIVATIVES WITH CORRELATIONS WILL BE UPDATED THE BETA VALUES FOR EACH DERIV WILL BE SET TO 1.0 PHASE-AVERAGED RESIDUALS WILL BE USED FOR PHASING TYPE OF REFINEMENT SELECTED: UNPHASED ORIGIN-REMOVED PATTERSON REFINEMENT ONLY Bayesian correlated MAD phasing will be used with wavelength 2 as the reference wavelength. RESOLUTION LIMITS IN ANGSTROMS: 2.700 20.000 MINIMUM RATIO OF FDER TO RMS LACK-OF-CLOSURE FOR INCLUSION IN REFINEMENT OR PHASING= 0.000 MINIMUM NATIVE F: 0.000 MINIMUM FIGURE OF MERIT FOR PHASED REFINEMENT: 0.000 MINIMUM ALLOWED ISOTROPIC B: 0.000 PARAMETER SHIFTS GREATER THAN 0.0000 TIMES SIGMA WILL BE SCALED BY 0.5000 MINIMUM RATIO OF FNAT/SIGMA OR FDER/SIGMA TO INCLUDE: 1.000 NUMBER OF REFINEMENT CYCLES IS 2 DERIVATIVES REFINED DURING THESE CYCLES ARE : 0 0 TYPE OF OUTPUT SELECTED IS: +10 COLUMNS OF HENDRICKSON-LATTMAN COEFFICIENTS 1 INPUT data FILE WITH 16 COLUMNS IS: mad_fpfm.scl COLUMN 0 : mad_fpfm.scl Fnat,sig,(F+,sig,F-,sig)n COLUMN 1 : F+ from separateano Wavelength # 1 ! a label for this wavelengt COLUMN 2 : sig of F+ Wavelength # 1 ! a label for this wavelengt COLUMN 3 : F- from separateano Wavelength # 1 ! a label for this wavelengt COLUMN 4 : sig of F- Wavelength # 1 ! a label for this wavelengt COLUMN 5 : F+ from separateano set 2 COLUMN 6 : sig of F+ set 2 COLUMN 7 : F- from separateano set 2 COLUMN 8 : sig of F- set 2 COLUMN 9 : F+ from separateano set 3 COLUMN 10 : sig of F+ set 3 COLUMN 11 : F- from separateano set 3 COLUMN 12 : sig of F- set 3 COLUMN 13 : F+ from separateano set 4 COLUMN 14 : sig of F+ set 4 COLUMN 15 : F- from separateano set 4 COLUMN 16 : sig of F- set 4 DERIVATIVE INFORMATION FOR 4 COMPOUNDS COMPOUND 1 TEST REFINEMENT LAMBDA 4 (ANO ONLY) COLUMNS FOR F+, SIGMA, F-, SIGMA 1 2 3 4 THIS DERIVATIVE WILL NOT BE USED IN PHASING ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE ONLY ANO DIFFERENCES WILL BE USED IN REFINEMENT AND PHASING FOR THIS DERIVATIVE. AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE DIVIDED BY : 1.000*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 NO PARAMETERS REFINED FOR ATOM LAM1 WITH ZERO OCCUPANCY COMPOUND 2 set 2 COLUMNS FOR F+, SIGMA, F-, SIGMA 5 6 7 8 THIS DERIVATIVE WILL BE USED IN PHASING ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE DIVIDED BY : 1.000*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 COMPOUND 3 set 3 COLUMNS FOR F+, SIGMA, F-, SIGMA 9 10 11 12 THIS DERIVATIVE WILL NOT BE USED IN PHASING ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE DIVIDED BY : 1.000*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 NO PARAMETERS REFINED FOR ATOM LAM3 WITH ZERO OCCUPANCY COMPOUND 4 set 4 COLUMNS FOR F+, SIGMA, F-, SIGMA 13 14 15 16 THIS DERIVATIVE WILL NOT BE USED IN PHASING ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE DIVIDED BY : 1.000*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 NO PARAMETERS REFINED FOR ATOM LAM4 WITH ZERO OCCUPANCY CARRYING OUT STANDARD REFINEMENT Total of 2 cycles will be done Derivs refined will be 0 0 SUMMARY OF RESULTS ON FINAL CYCLE: NUMBER OF REFLECTIONS READ = 17155 NUMBER OF F .GT. FMIN = 17155 NUMBER OF F IN RES. LIMITS = 17155 NUMBER OF F .GT. MIN = 17024 NUMBER OF F USED TO REFINE = 0 FIGURE OF MERIT < 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 # OF REFLECTIONS 1760 1608 1509 1359 1358 1325 1397 1755 2323 2760 FIGURE OF MERIT WITH RESOLUTION DMIN: TOTAL 9.09 5.96 4.72 4.03 3.57 3.24 2.99 2.79 N: 17154 946 1466 1815 2122 2386 2623 2798 2998 MEAN FIG MERIT: 0.55 0.73 0.75 0.67 0.60 0.57 0.51 0.44 0.39 RMS ANOMALOUS FH/E [f" PART OF FH / RMS ANO ERROR]: LAMBDA: 1 0.6 1.2 1.3 0.9 0.7 0.6 0.5 0.4 0.3 LAMBDA: 2 1.0 1.3 1.3 1.2 1.1 1.0 0.9 0.7 0.6 LAMBDA: 3 0.3 0.5 0.6 0.4 0.3 0.3 0.2 0.2 0.2 LAMBDA: 4 0.1 0.1 0.2 0.1 0.1 0.1 0.1 0.1 0.1 RMS DISPERSIVE FH/E [Delta-f-prime PART OF FH / RMS DISPERSIVE ERROR]: L1 VS L2: 1.0 1.5 1.6 1.3 1.1 0.9 0.8 0.6 0.5 L1 VS L3: 1.2 1.8 1.8 1.5 1.2 1.1 0.9 0.8 0.6 L1 VS L4: 0.1 0.1 0.1 0.1 0.1 0.1 0.0 0.0 0.0 L2 VS L3: 0.4 0.7 0.7 0.5 0.5 0.3 0.3 0.2 0.2 L2 VS L4: 1.1 1.4 1.6 1.3 1.1 1.0 0.8 0.7 0.6 L3 VS L4: 1.3 1.6 1.9 1.5 1.3 1.2 1.0 0.9 0.7 RMS ANOMALOUS FH [f" PART OF FH] AS % of F: LAMBDA: 1 2.3 2.6 3.7 2.3 1.9 2.0 2.1 2.1 2.2 LAMBDA: 2 3.8 4.2 6.0 3.8 3.1 3.2 3.4 3.4 3.6 LAMBDA: 3 1.0 1.1 1.6 1.0 0.8 0.9 0.9 0.9 1.0 LAMBDA: 4 0.3 0.3 0.5 0.3 0.3 0.3 0.3 0.3 0.3 RMS DISPERSIVE FH [Delta-f-prime PART OF FH] AS % of F: L1 VS L2: 4.8 5.5 7.5 4.8 3.9 4.0 4.3 4.2 4.5 L1 VS L3: 5.9 6.7 9.2 5.9 4.8 4.9 5.3 5.2 5.6 L1 VS L4: 0.2 0.2 0.3 0.2 0.2 0.2 0.2 0.2 0.2 L2 VS L3: 1.1 1.3 1.7 1.1 0.9 0.9 1.0 1.0 1.1 L2 VS L4: 4.6 5.1 7.2 4.6 3.7 3.8 4.1 4.1 4.3 L3 VS L4: 5.6 6.4 8.9 5.6 4.6 4.7 5.1 5.1 5.4 RMS ANOMALOUS ERRORS [ CALC - OBS VALUE OF (F+ - F-)/2], IN % OF RMS F: LAMBDA: 1 3.6 2.2 2.8 2.5 2.7 3.3 4.3 5.3 6.8 LAMBDA: 2 3.8 3.3 4.6 3.2 2.9 3.2 4.0 4.9 6.4 LAMBDA: 3 3.3 2.5 2.7 2.6 2.6 3.1 3.8 4.6 5.8 LAMBDA: 4 3.0 2.3 2.4 2.4 2.6 2.9 3.4 3.9 4.9 RMS DISPERSIVE ERRORS [ CALC - OBS VALUE OF (F(i) - F(j))], IN % OF RMS F: L1 VS L2: 4.7 3.5 4.7 3.7 3.6 4.2 5.7 6.6 8.5 L1 VS L3: 4.9 3.8 5.0 4.0 3.9 4.4 5.8 6.9 8.6 L1 VS L4: 3.4 2.6 2.5 2.3 2.3 2.9 4.4 5.1 6.8 L2 VS L3: 3.1 1.7 2.6 2.1 1.9 2.7 3.9 5.0 6.4 L2 VS L4: 4.3 3.6 4.4 3.6 3.4 3.9 4.9 5.9 7.5 L3 VS L4: 4.5 3.9 4.7 3.8 3.7 4.1 5.0 6.0 7.3 CORRELATED ANOMALOUS ERRORS BY WAVELENGTH (%): LAMBDA: 1 2.2 2.0 2.6 2.1 2.0 2.0 2.3 2.7 3.1 LAMBDA: 2 3.7 3.3 4.4 3.4 3.3 3.4 3.9 4.4 5.0 LAMBDA: 3 1.0 0.9 1.2 0.9 0.9 0.9 1.0 1.2 1.4 LAMBDA: 4 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.4 0.4 RMS F BY WAVELENGTH: LAMBDA: 1 747.0 1196.4 716.6 936.9 977.0 807.2 623.1 526.1 438.3 LAMBDA: 2 746.0 1207.4 713.2 936.0 977.1 804.2 620.4 523.6 437.3 LAMBDA: 3 745.0 1198.7 716.6 938.3 978.3 801.6 622.1 521.7 435.9 LAMBDA: 4 739.5 1183.2 716.0 931.6 969.6 802.9 620.5 519.3 432.7 PARAMETER SHIFTS FOR DERIV 2 : set 2 SCALE FACTOR OVERALL B CURRENT VALUES: 1.0000 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 Se 0.6194 0.8300 0.1164 0.2313 26.4572 CURRENT VALUES: 2 Se 0.7246 0.4229 0.1245 0.1025 37.2234 CURRENT VALUES: 3 Se 0.7122 0.9424 0.3376 0.0763 38.6189 CURRENT VALUES: 4 Se 0.5266 0.8678 0.4974 0.0634 24.6016 CURRENT VALUES: 5 Se 0.6607 0.6800 0.3524 0.1621 51.2424 CURRENT VALUES: 6 Se 0.6652 0.4036 0.0844 0.1189 43.4833 CURRENT VALUES: 7 Se 0.6001 0.0449 0.2433 0.0284 60.0000 CURRENT VALUES: 8 Se 0.6859 0.9768 0.2254 0.0264 60.0000 CURRENT VALUES: 9 Se 0.4663 0.3883 0.2809 0.1287 42.9621 CURRENT VALUES: 10 Se 0.4500 0.2878 0.3281 0.1254 58.5963 CURRENT VALUES: 11 Se 0.4548 0.4085 0.2108 0.0973 55.1809 CURRENT VALUES: 12 Se 0.2751 0.3633 0.2230 0.0905 29.2657 CURRENT VALUES: 13 Se 0.4073 0.9114 0.2432 0.1395 60.0000 CURRENT VALUES: 14 Se 0.5146 0.8919 0.1059 0.0113 60.0000 CURRENT VALUES: 15 Se 0.4633 0.7665 0.1660 0.0285 60.0000 ************************************************************* ************************************************************* *** Summary of solutions and their relationships to each other and to check solution *** ---------------------------------------------------------- solution # 1 with overall quality = 64.60204 Derivative 2 with 15 sites. Overall scale = 1.000000 and overall b of 0.0000000E+00 0.8299618 0.1164444 0.2312984 0.6194327 26.45717 0.4228720 0.1245035 0.1025112 0.7245885 37.22337 0.9423922 0.3375553 7.6348968E-02 0.7122003 38.61888 0.8677520 0.4974284 6.3432172E-02 0.5266423 24.60162 0.6799953 0.3523577 0.1620754 0.6606563 51.24240 0.4035540 8.4412403E-02 0.1188622 0.6651538 43.48333 4.4850446E-02 0.2433184 2.8359637E-02 0.6000957 60.00000 0.9767606 0.2253628 2.6405444E-02 0.6859065 60.00000 0.3882656 0.2808683 0.1287173 0.4662510 42.96208 0.2878491 0.3280861 0.1253817 0.4499981 58.59629 0.4085205 0.2108281 9.7288467E-02 0.4547521 55.18093 0.3632535 0.2230348 9.0507492E-02 0.2751453 29.26567 0.9113981 0.2432471 0.1395056 0.4073112 60.00000 0.8918978 0.1058941 1.1270198E-02 0.5145602 60.00000 0.7664632 0.1660018 2.8497651E-02 0.4632579 60.00000 Best match of solution 1 -> solution 2: -------- solution 1 -------- -------------solution 2 ------ site x y z site x y z DIST (A) Derivative 2 1 0.830 0.116 0.231 14 0.830 0.116 0.231 0.05 2 0.423 0.125 0.103 9 0.424 0.125 0.103 0.07 3 0.942 0.338 0.076 6 0.942 0.339 0.076 0.19 4 0.868 0.497 0.063 7 0.867 0.497 0.064 0.06 5 0.680 0.352 0.162 15 0.681 0.351 0.162 0.13 6 0.404 0.084 0.119 8 0.404 0.086 0.120 0.21 7 0.045 0.243 0.028 4 0.041 0.243 0.028 0.27 8 0.977 0.225 0.026 3 0.977 0.225 0.025 0.21 9 0.388 0.281 0.129 10 0.385 0.280 0.128 0.25 10 0.288 0.328 0.125 13 0.285 0.327 0.124 0.43 11 0.409 0.211 0.097 12 0.408 0.206 0.098 0.47 12 0.363 0.223 0.091 11 0.361 0.224 0.090 0.16 13 0.911 0.243 0.140 5 0.908 0.246 0.140 0.34 14 0.892 0.106 0.011 15 0.766 0.166 0.028 1 0.763 0.163 0.029 0.35 Comparison of this solution with check solution: Number of sites in this solution matching check= 14 ... and number not matching = 1 by derivative, this is... Deriv nsame ndifferent 1 0 0 2 14 1 3 0 0 4 0 0 This solution is not the same as check soln