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############################################################### ############################################################### ############################################################### ### CCP4 6.3: MOLREP(ccp4) version 11.1.03 : ## ############################################################### User: Administrator Run date: 10/ 5/2013 Run time: 18:08:24 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.
$TEXT:Reference1: $$ comment $$ MOLREP: an automated program for molecular replacement A.Vagin,A.Teplyakov. J. Appl. Cryst. (1997) 30, 1022-1025. $$ $SUMMARY :Reference1: $$ MOLREP: $$ :TEXT:Reference1: $$ +-----------------------------------------+ | | | --- MOLREP --- | | /Vers 11.1.03; 12.03.2013/ | | | +-----------------------------------------+ OPENED INPUT MTZ FILE Logical Name: C:/SOLVE_REFINE/lizozim/mr-refine-build/lizozim-xds-p43212.mtz Filename: C:/SOLVE_REFINE/lizozim/mr-refine-build/lizozim-xds-p43212.mtz ----------------------------------- --- MTZ file :C:/SOLVE_REFINE/lizozim/mr-refine-build/lizozim-xds-p43212.mtz No Label type 1 H H 2 K H 3 L H 4 FreeR_flag I 5 I J 6 SIGI Q 7 F F 8 SIGF Q ----------------------------------- +===== Input keywords ============================+ | _LABIN F=F SIGF=SIGF | | _NOSG -1 | | _SURF Y | | _COMPL 0.95 | | _SIM 0.6 | | _FILE_S C:/SOLVE_REFINE/lizozim/mr-refine-build/193L-csirke-fasta.pir | _RESMAX 3.5 | +=================================================+ Data line--- LABIN F=F SIGF=SIGF OPENED INPUT MTZ FILE Logical Name: C:/SOLVE_REFINE/lizozim/mr-refine-build/lizozim-xds-p43212.mtz Filename: C:/SOLVE_REFINE/lizozim/mr-refine-build/lizozim-xds-p43212.mtz Number of reflections : 24467 Time: 18h 8m 25s Full doc. in: C:/Ccp4Temp\lizozim_6_molrep_molrep.doc Script file : C:/Ccp4Temp\lizozim_6_molrep_molrep.btc Input MODEL_file ::/SOLVE_REFINE/lizozim/mr-refine-build/modell-2ZIL-human.pdb Input SF_file :C:/Ccp4Temp/lizozim_6_molrep_molrep_mtz.cif --- Alignment -- Flag D3,SS,OCC,CORR,DIST:YYNNN read file protein-1 read file protein-2 Number of atoms, N_inside,Nres : 1029 454 130 Percent SS,H,B : 39.2 24.6 14.6 MATRIX (UNIT-1,GOMOLOGY-,HYDROPHOB-H STRUCTURE-S,KODON-K ) :B MATCH MAX,MIN : 1.000 0.063 "0" : 0.312 "12,2" : 1.062 0.437 PENALTY O,E : 0.750 0.125 "0" : 0.312 ------------------------------------------------ NUMBER OF AMINO ACIDS IN 1-ST SEQ= 129 NUMBER OF AMINO ACIDS IN 2-ND SEQ= 130 NUMBER OF ALIGNED AMINO ACIDS = 129 NUMBER OF IDENTICAL AMINO ACIDS = 78 IDENTITY = 60.465 = 0.534 (for 1-st seq) = 0.661 (for 1-st seq),sig = 0.2489 0.0119 = 0.691 N_gap = 1 ------------------------------------------------ ------------------------------------------------------ 11111111112222222222333333333344444444 44 12345678901234567890123456789012345678901234567 89 ss surf 193L:KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNT_DG 2ZIL:KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDR *** ***** ** * * *** ** ** * ** ** ** *** * * ss HHHHHHHHHH HHHHHHHHHH BBBBB surf 24152121131135231331461211111111222131115143325734 11111111112222222222333333333344444444445 12345678901234567890123456789012345678901234567890 ------------------------------------------------------ + +++++ +++ + +++++ + +++ + +++++++++ ++ +++++++++++++++++++++++++++++++++ ++ +++++++++++++++++++++++++++++++++++++++++++++++ ++ ------------------------------------------------------ ------------------------------------------------------ 55555555556666666666777777777788888888889999999999 01234567890123456789012345678901234567890123456789 ss surf 193L:STDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIV 2ZIL:STDYGIFQINSRYWCNDGKTPGAVNACHLSCSALLQDNIADAVACAKRVV ****** ***** ***** *** * * ***** * * *** * ss BBBBB BBB BBB BBB HHHHHHHHHHH surf 11111111111131132541362422151314112344132114111211 1 55555555566666666667777777777888888888899999999990 12345678901234567890123456789012345678901234567890 ------------------------------------------------------ +++++++++++++++++++++ + ++ + + +++++++++++++++++++++++ +++++++++++ ++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------------------------------ ------------------------------------------------------ 111111111111111111111111111111 000000000011111111112222222222 012345678901234567890123456789 ss surf 193L:SDGNGMNAWVAWRNRCKGTDVQAWIRGCRL 2ZIL:RDPQGIRAWVAWRNRCQNRDVRQYVQGCGV * * ********* ** ** ss H surf 326411331411333126441531147163 111111111111111111111111111111 000000000111111111122222222223 123456789012345678901234567890 ------------------------------------------------------ ++++++++++ + + + +++++++++++++++ + ++++++ ++++++++++++++++++++++++++++++ ------------------------------------------------------ ------------------------------------------------ NUMBER OF AMINO ACIDS IN 1-ST SEQ= 129 NUMBER OF AMINO ACIDS IN 2-ND SEQ= 130 NUMBER OF ALIGNED AMINO ACIDS = 129 NUMBER OF IDENTICAL AMINO ACIDS = 78 IDENTITY = 60.465 = 0.534 (for 1-st seq) = 0.661 (for 1-st seq) = 0.2489 = 0.691 IDENT_NEW = 67.389 N_gap = 1 ------------------------------------------------ Alignement: identity = 60.47 --- model was corrected by alignement --- output file: align.pdb Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: C:\CCP4\6.3\lib\data\syminfo.lib --- Space Group Checking --- INFO: Fobs space group No = 96 Sett = 1 P 43 21 2 No in symlib = 96 You have to check also: +---------------------------+ | 89 "P 4 2 2 " | | 90 "P 4 21 2" | | 91 "P 41 2 2" | | 92 "P 41 21 " | | 93 "P 42 2 2" | | 94 "P 42 21 " | | 95 "P 43 2 2" | +---------------------------+ -- Model -- INFO: model was corrected (keyword SURF="Y") model was shifted to the origin of coordinate system shift vector : -12.78 -15.31 -29.15 /fract/ : -0.162 -0.195 -0.791 Number of atoms: 917 Natom_inside : 361 INFO: expected number of models : 1 INFO: V_model: 72.2% (of asymm. part of u.c.) -- Structure Factors -- ------------- Fobs: resolution : 19.09 1.36 Completeness of Fobs : 0.971 B_overall of Fobs : 16.388 Optical resolution : 1.163 Anisotropic distribution of Structure Factors: Ratio of Eigen values : 1.0000 0.9993 0.8970 INFO: Anisotropicy will not be used ------------- Resolution will be used : 19.09 3.50 ------------- -- Filters -- ------------- Completeness of model, COMPL = V_model/(V_cell/Nsym) RESMIN ~ Rad_model Rad_model,COMPL : 18.635 0.950 Similarity of model : SIM --> BADD Sim,Badd : 0.600 -10.316 Filters off,add (A) : 19.51 1.74 INFO: Filter off = Highpass filter (corresponds to keyword: RESMIN) INFO: Filter add = Lowpass filter (connected with keywords: SIM, BADD) ------------- Space group : P 43 21 2 No: 96 Sett: 1 Cell: 78.713 78.713 36.840 90.00 90.00 90.00 --- Rotation function --- Radius of gyration : 13.73 WARNING: Radius of integration > 18.42 Radius of integration : 18.42 Resolution : 19.09 3.50 --- rfcoef for model --- --- rfcoef for Fobs --- NCS (from Self rotation Function): 6 NCS_model (from Model Self rotation Function): 1 Program will use NCS_model =: 1 --- Peaks of Rotation Function --- +------------------------------------------+ | theta phi chi Rf/sigma | +------------------------------------------+ | 1 160.59 175.49 62.50 5.60 | | 2 161.02 170.38 62.39 5.41 | | 3 165.48 -178.04 144.44 4.38 | | 4 155.24 -91.90 177.37 3.88 | | 5 66.89 93.55 65.51 3.51 | | 6 75.36 89.08 75.16 3.49 | | 7 163.91 171.35 76.64 3.43 | | 8 144.93 -164.80 73.94 3.42 | | 9 164.48 168.10 77.03 3.37 | | 10 66.61 89.98 87.96 3.21 | | 11 104.81 -176.60 80.81 3.20 | | 12 117.39 175.52 91.75 3.13 | | 13 143.47 -133.33 157.18 3.08 | | 14 17.93 71.78 117.12 3.02 | | 15 40.30 64.15 150.71 2.99 | | 16 68.71 116.99 91.62 2.97 | | 17 69.24 80.32 59.86 2.95 | | 18 67.89 120.11 67.83 2.95 | | 19 39.73 62.99 150.79 2.94 | | 20 134.38 169.08 76.67 2.88 | | 21 82.75 83.14 90.93 2.84 | | 22 28.42 78.64 165.30 2.84 | | 23 145.33 127.61 55.78 2.83 | | 24 136.26 -155.21 124.96 2.82 | | 25 153.72 173.54 118.83 2.81 | | 26 108.30 147.01 88.83 2.79 | | 27 49.38 81.38 96.07 2.78 | | 28 41.65 16.20 173.92 2.76 | | 29 134.08 155.98 52.21 2.75 | | 30 114.24 154.06 67.96 2.74 | | 31 40.18 48.32 167.02 2.73 | | 32 119.63 -168.37 86.74 2.72 | | 33 136.33 -155.15 123.38 2.72 | | 34 114.96 152.11 67.24 2.72 | | 35 177.16 -104.39 158.14 2.69 | | 36 135.97 -141.63 144.40 2.69 | | 37 30.03 47.17 167.49 2.66 | | 38 30.87 48.37 167.23 2.66 | +------------------------------------------+ INFO: Relations between peaks see in molrep.doc ---RF peak similarity --- +------------------------------------------------------------------------+ 1 | 9 8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 2 | 8 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 3 | . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 4 | . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 5 | . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 6 | . . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 7 | . . . . . . 9 . 8 . . . . . . . . . . . . . . . . . . . . . . . . . . .| 8 | . . . . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 9 | . . . . . . 8 . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . .| 10 | . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . .| 11 | . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . .| 12 | . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . .| 13 | . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . . . . . .| 14 | . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . . . . .| 15 | . . . . . . . . . . . . . . 9 . . . 8 . . . . . . . . . . . . . . . . .| 16 | . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . . .| 17 | . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . .| 18 | . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . .| 19 | . . . . . . . . . . . . . . 8 . . . 9 . . . . . . . . . . . . . . . . .| 20 | . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . .| 21 | . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . .| 22 | . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . .| 23 | . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . .| 24 | . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . 8 . . .| 25 | . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . .| 26 | . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . .| 27 | . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . .| 28 | . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . .| 29 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . .| 30 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . 8 . .| 31 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . .| 32 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . .| 33 | . . . . . . . . . . . . . . . . . . . . . . . 8 . . . . . . . . 9 . . .| 34 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8 . . . 9 . .| 35 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 .| 36 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9| 37 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 38 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| +------------------------------------------------------------------------+ Time: 18h 8m 34s Elapsed: 0h 0m 9s --- Translation function --- Resolution : 19.09 3.50 NCS model : 1 INFO: space group was changed to No = 96 Sett = 1 No in symlib = 96 Time_elapsed: 0h 0m 10s Remained: 0h 5m 3s RF TF TF/sig TFcntrst PFind PF PFmin wRfac Score Cntrst (for) 1 1 10.73 3.961 1.00 1.00 -17.12 0.492 0.459 0.00 ( 0.459) 2 1 9.057 3.553 1.00 1.00 -17.32 0.517 0.401 0.00 ( 0.459) 3 1 3.201 2.551 1.00 1.00 -21.62 0.634 0.136 0.00 ( 0.459) 4 1 2.176 -0.084 1.00 1.00 -13.18 0.652 0.079 7.31 ( 0.459) 5 2 3.351 1.357 1.00 1.00 -20.56 0.642 0.110 8.66 ( 0.459) 6 1 3.511 2.561 1.00 1.00 -17.64 0.634 0.125 8.35 ( 0.459) 7 1 3.214 1.446 1.00 1.00 -16.97 0.636 0.113 8.95 ( 0.459) 8 1 2.970 0.512 1.00 1.00 -15.63 0.653 0.101 9.72 ( 0.459) 9 3 2.736 0.985 1.00 1.00 -17.26 0.637 0.103 9.72 ( 0.459) 10 1 3.844 2.416 1.00 1.00 -18.94 0.641 0.123 9.84 ( 0.459) 11 2 2.862 2.484 1.00 0.94 -17.14 0.625 0.138 9.43 ( 0.459) 12 2 2.110 1.771 1.00 0.93 -16.52 0.647 0.106 9.70 ( 0.459) 13 1 3.039 2.365 1.00 0.88 -13.65 0.648 0.094 9.25 ( 0.459) INFO: Contrast and TF/sig are good enough. Stop this run --- Summary --- +------------------------------------------------------------------------------+ | RF TF theta phi chi tx ty tz TF/sg wRfac Score | +------------------------------------------------------------------------------+ | 1 1 1 160.59 175.49 62.50 0.507 0.244 0.011 10.73 0.492 0.459 | | 2 2 1 161.02 170.38 62.39 0.007 0.745 0.010 9.06 0.517 0.401 | | 3 11 2 104.81 -176.60 80.81 0.694 0.036 0.442 2.86 0.625 0.138 | | 4 3 1 165.48 -178.04 144.44 0.723 0.031 0.400 3.20 0.634 0.136 | | 5 6 1 75.36 89.08 75.16 0.775 0.461 0.430 3.51 0.634 0.125 | | 6 10 1 66.61 89.98 87.96 0.787 0.451 0.231 3.84 0.641 0.123 | | 7 7 1 163.91 171.35 76.64 0.721 0.475 0.080 3.21 0.636 0.113 | | 8 5 2 66.89 93.55 65.51 0.750 0.491 0.433 3.35 0.642 0.110 | | 9 12 2 117.39 175.52 91.75 0.738 0.035 0.481 2.11 0.647 0.106 | | 10 9 3 164.48 168.10 77.03 0.720 0.476 0.083 2.74 0.637 0.103 | | 11 8 1 144.93 -164.80 73.94 0.511 0.221 0.091 2.97 0.653 0.101 | | 12 13 1 143.47 -133.33 157.18 0.732 0.525 0.459 3.04 0.648 0.094 | | 13 4 1 155.24 -91.90 177.37 0.742 0.881 0.218 2.18 0.652 0.079 | +------------------------------------------------------------------------------+ TF/sig = 10.73 Contrast = 9.25 INFO: space group was changed to No = 89 Sett = 1 P 4 2 2 No in symlib = 89 Time_elapsed: 0h 0m 22s Remained: 0h 3m 50s RF TF TF/sig TFcntrst PFind PF PFmin wRfac Score Cntrst (for) 1 1 1.115 -0.396 1.00 0.79 -50.35 0.645 0.079 0.00 ( 0.079) 2 1 1.228 0.478 1.00 0.64 -50.79 0.648 0.059 0.00 ( 0.079) 3 1 0.9534 0.187 1.00 0.70 -75.99 0.654 0.050 0.00 ( 0.079) 4 8 0.7311 0.182 1.00 0.72 -64.32 0.649 0.051 0.00 ( 0.079) 5 1 1.221 1.871 1.00 0.61 -58.52 0.654 0.043 0.00 ( 0.079) 6 1 1.150 0.156 1.00 0.58 -54.60 0.673 0.030 0.00 ( 0.079) 7 1 1.167 1.806 1.00 0.38 -50.49 0.651 0.037 0.00 ( 0.079) 8 1 2.468 2.364 1.00 0.64 -49.23 0.649 0.068 2.27 ( 0.079) 9 1 1.373 3.037 1.00 0.40 -50.62 0.641 0.044 2.12 ( 0.079) 10 1 0.9055 0.713 1.00 0.63 -63.37 0.658 0.043 2.07 ( 0.079) 11 1 1.043 3.297 1.00 0.43 -56.28 0.633 0.059 2.21 ( 0.079) 12 4 0.1356 0.174 1.00 0.40 -58.67 0.649 0.025 2.23 ( 0.079) 13 4 0.6129 0.804 1.00 0.39 -47.70 0.654 0.025 3.21 ( 0.079) 14 0 ---------- 15 5 0.1237 0.000 1.00 0.15 -60.15 0.663 0.009 3.21 ( 0.079) 16 1 0.2442E-01 0.000 1.00 0.06 -83.78 0.686 0.000 3.21 ( 0.079) 17 1 1.331 0.851 1.00 0.61 -48.84 0.661 0.043 3.02 ( 0.079) 18 3 1.468 1.738 1.00 0.98 -73.90 0.651 0.080 1.45 ( 0.080) 19 2 0.2458 0.000 1.00 0.14 -61.11 0.654 0.009 1.45 ( 0.080) 20 1 0.1911 3.872 1.00 0.24 -54.64 0.652 0.017 1.45 ( 0.080) 21 10 0.5130 -0.331 1.00 0.71 -51.64 0.655 0.054 1.63 ( 0.080) 22 3 1.114 -0.107 1.00 0.65 -73.21 0.659 0.037 1.63 ( 0.080) 23 2 1.166 2.402 1.00 0.43 -57.00 0.643 0.048 1.18 ( 0.080) 24 1 1.145 1.797 1.00 0.45 -46.12 0.646 0.044 1.21 ( 0.080) 25 1 0.3094 0.000 1.00 0.21 -54.37 0.647 0.019 1.21 ( 0.080) 26 2 0.5783 1.997 1.00 0.45 -74.35 0.654 0.044 1.27 ( 0.080) 27 1 1.869 2.796 1.00 0.84 -67.20 0.647 0.093 2.51 ( 0.093) 28 3 0.6475 0.837 1.00 0.62 -60.72 0.646 0.052 3.06 ( 0.093) 29 3 1.562 1.767 1.00 0.60 -54.36 0.652 0.062 3.07 ( 0.093) 30 3 0.5984 0.843 1.00 0.71 -65.74 0.651 0.051 2.73 ( 0.093) 31 2 1.485 2.783 1.00 0.61 -49.49 0.651 0.056 2.31 ( 0.093) 32 1 1.297 0.790 1.00 0.67 -53.56 0.649 0.055 2.47 ( 0.093) 33 3 0.6904 0.532 1.00 0.61 -47.38 0.657 0.041 2.47 ( 0.093) 34 2 1.156 -0.113 1.00 0.89 -64.90 0.657 0.057 2.44 ( 0.093) 35 1 0.1497 0.000 1.00 0.24 -64.25 0.656 0.010 2.44 ( 0.093) 36 2 0.2848 1.297 1.00 0.22 -49.38 0.642 0.017 2.44 ( 0.093) 37 1 2.744 3.679 1.00 0.90 -60.83 0.644 0.080 2.23 ( 0.093) 38 1 2.421 1.247 1.00 0.83 -61.82 0.650 0.072 2.23 ( 0.093) --- Summary --- +------------------------------------------------------------------------------+ | RF TF theta phi chi tx ty tz TF/sg wRfac Score | +------------------------------------------------------------------------------+ | 1 27 1 49.38 81.38 96.07 0.339 0.839 0.176 1.87 0.647 0.093 | | 2 18 3 67.89 120.11 67.83 0.354 0.860 0.289 1.47 0.651 0.080 | | 3 37 1 30.03 47.17 167.49 0.132 0.324 0.212 2.74 0.644 0.080 | | 4 1 1 160.59 175.49 62.50 0.828 0.353 0.253 1.11 0.645 0.079 | | 5 38 1 30.87 48.37 167.23 0.632 0.824 0.222 2.42 0.650 0.072 | | 6 8 1 144.93 -164.80 73.94 0.808 0.368 0.180 2.47 0.649 0.068 | | 7 29 3 134.08 155.98 52.21 0.818 0.354 0.273 1.56 0.652 0.062 | | 8 2 1 161.02 170.38 62.39 0.831 0.350 0.251 1.23 0.648 0.059 | | 9 11 1 104.81 -176.60 80.81 0.836 0.389 0.167 1.04 0.633 0.059 | | 10 34 2 114.96 152.11 67.24 0.370 0.824 0.271 1.16 0.657 0.057 | | 11 31 2 40.18 48.32 167.02 0.145 0.333 0.183 1.49 0.651 0.056 | | 12 32 1 119.63 -168.37 86.74 0.814 0.351 0.200 1.30 0.649 0.055 | | 13 21 10 82.75 83.14 90.93 0.332 0.848 0.265 0.51 0.655 0.054 | | 14 28 3 41.65 16.20 173.92 0.622 0.812 0.171 0.65 0.646 0.052 | | 15 4 8 155.24 -91.90 177.37 0.380 0.173 0.235 0.73 0.649 0.051 | | 16 30 3 114.24 154.06 67.96 0.378 0.815 0.267 0.60 0.651 0.051 | | 17 3 1 165.48 -178.04 144.44 0.345 0.182 0.171 0.95 0.654 0.050 | | 18 23 2 145.33 127.61 55.78 0.159 0.637 0.414 1.17 0.643 0.048 | | 19 26 2 108.30 147.01 88.83 0.372 0.167 0.288 0.58 0.654 0.044 | | 20 9 1 164.48 168.10 77.03 0.854 0.341 0.321 1.37 0.641 0.044 | | 21 24 1 136.26 -155.21 124.96 0.843 0.651 0.283 1.14 0.646 0.044 | | 22 17 1 69.24 80.32 59.86 0.343 0.871 0.350 1.33 0.661 0.043 | | 23 10 1 66.61 89.98 87.96 0.361 0.837 0.182 0.91 0.658 0.043 | | 24 5 1 66.89 93.55 65.51 0.350 0.802 0.217 1.22 0.654 0.043 | | 25 33 3 136.33 -155.15 123.38 0.642 0.170 0.263 0.69 0.657 0.041 | | 26 22 3 28.42 78.64 165.30 0.168 0.334 0.248 1.11 0.659 0.037 | | 27 7 1 163.91 171.35 76.64 0.353 0.841 0.330 1.17 0.651 0.037 | | 28 6 1 75.36 89.08 75.16 0.824 0.353 0.265 1.15 0.673 0.030 | | 29 13 4 143.47 -133.33 157.18 0.367 0.169 0.207 0.61 0.654 0.025 | | 30 12 4 117.39 175.52 91.75 0.826 0.378 0.205 0.14 0.649 0.025 | | 31 25 1 153.72 173.54 118.83 0.112 0.351 0.198 0.31 0.647 0.019 | | 32 36 2 135.97 -141.63 144.40 0.350 0.803 0.149 0.28 0.642 0.017 | | 33 20 1 134.38 169.08 76.67 0.344 0.818 0.236 0.19 0.652 0.017 | | 34 35 1 177.16 -104.39 158.14 0.353 0.148 0.319 0.15 0.656 0.010 | | 35 19 2 39.73 62.99 150.79 0.176 0.362 0.266 0.25 0.654 0.009 | | 36 15 5 40.30 64.15 150.71 0.677 0.860 0.259 0.12 0.663 0.009 | | 37 16 1 68.71 116.99 91.62 0.673 0.860 0.367 0.02 0.686 0.000 | | 38 14 0 17.93 71.78 117.12 0.000 0.000 0.000 -2.00 0.000 -2.000 | +------------------------------------------------------------------------------+ TF/sig = 1.87 Contrast = 2.23 INFO: space group was changed to No = 90 Sett = 1 P 4 21 2 No in symlib = 90 Time_elapsed: 0h 0m 53s Remained: 0h 3m 14s RF TF TF/sig TFcntrst PFind PF PFmin wRfac Score Cntrst (for) 1 6 2.518 1.837 1.00 0.93 -21.98 0.604 0.175 0.00 ( 0.175) 2 15 2.104 2.618 1.00 0.88 -22.46 0.614 0.160 0.00 ( 0.175) 3 2 2.157 0.486 1.00 0.77 -33.57 0.656 0.072 0.00 ( 0.175) 4 1 2.266 0.202 1.00 0.88 -28.96 0.653 0.070 0.00 ( 0.175) 5 4 2.438 3.071 1.00 1.00 -25.66 0.641 0.124 2.22 ( 0.175) 6 14 1.974 1.384 1.00 1.00 -23.46 0.646 0.088 2.97 ( 0.175) 7 11 2.128 1.335 1.00 0.94 -21.84 0.640 0.111 2.92 ( 0.175) 8 10 1.982 1.570 1.00 1.00 -22.16 0.647 0.105 2.97 ( 0.175) 9 1 3.613 2.555 1.00 0.91 -21.89 0.645 0.109 2.97 ( 0.175) 10 1 2.717 0.910 1.00 0.89 -28.31 0.651 0.079 2.92 ( 0.175) 11 3 1.767 0.480 1.00 0.92 -24.76 0.654 0.089 3.20 ( 0.175) 12 1 2.046 3.357 1.00 1.00 -25.98 0.639 0.115 3.00 ( 0.175) 13 1 2.832 2.397 1.00 1.00 -19.61 0.652 0.092 2.98 ( 0.175) 14 1 2.171 1.458 1.00 0.79 -39.19 0.649 0.065 2.98 ( 0.175) 15 1 2.254 1.288 1.00 0.91 -25.32 0.656 0.076 3.06 ( 0.175) 16 4 1.547 1.738 1.00 0.70 -35.25 0.656 0.046 3.06 ( 0.175) 17 4 2.391 1.644 1.00 1.00 -21.03 0.637 0.090 2.90 ( 0.175) 18 2 2.784 2.244 1.00 0.94 -31.69 0.625 0.114 2.85 ( 0.175) 19 1 2.135 1.778 1.00 0.71 -25.43 0.651 0.067 2.85 ( 0.175) 20 1 3.059 1.264 1.00 1.00 -24.27 0.652 0.109 2.83 ( 0.175) 21 2 2.040 2.470 1.00 0.92 -23.41 0.645 0.093 2.82 ( 0.175) 22 1 1.513 1.035 1.00 0.84 -32.49 0.659 0.068 2.82 ( 0.175) 23 2 3.637 1.099 1.00 1.00 -24.38 0.653 0.106 2.76 ( 0.175) 24 1 1.901 0.167 1.00 0.83 -19.70 0.659 0.071 2.76 ( 0.175) 25 1 1.830 1.618 1.00 0.45 -22.10 0.666 0.042 2.76 ( 0.175) 26 1 4.285 1.246 1.00 1.00 -32.24 0.642 0.093 2.80 ( 0.175) 27 6 0.8144 0.131 1.00 1.00 -29.13 0.640 0.071 2.80 ( 0.175) 28 8 1.930 2.676 1.00 0.83 -25.86 0.631 0.101 2.90 ( 0.175) 29 3 2.683 0.855 1.00 1.00 -23.27 0.649 0.093 2.96 ( 0.175) 30 2 2.865 1.476 1.00 1.00 -27.89 0.643 0.099 3.00 ( 0.175) 31 6 2.242 2.421 1.00 0.63 -20.88 0.645 0.072 3.00 ( 0.175) 32 3 1.861 1.593 1.00 0.90 -25.17 0.627 0.107 3.02 ( 0.175) 33 4 1.221 1.798 1.00 0.69 -20.35 0.642 0.062 3.02 ( 0.175) 34 5 2.506 1.448 1.00 1.00 -27.42 0.651 0.098 3.02 ( 0.175) 35 1 2.503 0.565 1.00 0.90 -27.39 0.656 0.070 3.02 ( 0.175) 36 1 2.946 1.326 1.00 0.94 -20.37 0.648 0.092 3.02 ( 0.175) 37 1 1.371 1.858 1.00 0.54 -25.89 0.644 0.043 3.02 ( 0.175) 38 1 1.517 1.016 1.00 0.62 -26.30 0.646 0.056 3.02 ( 0.175) --- Summary --- +------------------------------------------------------------------------------+ | RF TF theta phi chi tx ty tz TF/sg wRfac Score | +------------------------------------------------------------------------------+ | 1 1 6 160.59 175.49 62.50 0.007 0.738 0.015 2.52 0.604 0.175 | | 2 2 15 161.02 170.38 62.39 0.507 0.237 0.393 2.10 0.614 0.160 | | 3 5 4 66.89 93.55 65.51 0.735 0.074 0.281 2.44 0.641 0.124 | | 4 12 1 117.39 175.52 91.75 0.007 0.763 0.070 2.05 0.639 0.115 | | 5 18 2 67.89 120.11 67.83 0.020 0.724 0.318 2.78 0.625 0.114 | | 6 7 11 163.91 171.35 76.64 0.025 0.736 0.111 2.13 0.640 0.111 | | 7 9 1 164.48 168.10 77.03 0.000 0.251 0.326 3.61 0.645 0.109 | | 8 20 1 134.38 169.08 76.67 0.750 0.454 0.270 3.06 0.652 0.109 | | 9 32 3 119.63 -168.37 86.74 0.971 0.779 0.232 1.86 0.627 0.107 | | 10 23 2 145.33 127.61 55.78 0.250 0.487 0.358 3.64 0.653 0.106 | | 11 8 10 144.93 -164.80 73.94 0.740 0.454 0.158 1.98 0.647 0.105 | | 12 28 8 41.65 16.20 173.92 0.430 0.223 0.083 1.93 0.631 0.101 | | 13 30 2 114.24 154.06 67.96 0.748 0.000 0.352 2.86 0.643 0.099 | | 14 34 5 114.96 152.11 67.24 0.748 0.000 0.350 2.51 0.651 0.098 | | 15 29 3 134.08 155.98 52.21 0.739 0.508 0.184 2.68 0.649 0.093 | | 16 21 2 82.75 83.14 90.93 0.057 0.776 0.300 2.04 0.645 0.093 | | 17 26 1 108.30 147.01 88.83 0.242 0.472 0.286 4.28 0.642 0.093 | | 18 13 1 143.47 -133.33 157.18 0.722 0.452 0.187 2.83 0.652 0.092 | | 19 36 1 135.97 -141.63 144.40 0.729 0.008 0.248 2.95 0.648 0.092 | | 20 17 4 69.24 80.32 59.86 0.760 0.408 0.197 2.39 0.637 0.090 | | 21 11 3 104.81 -176.60 80.81 0.752 0.068 0.235 1.77 0.654 0.089 | | 22 6 14 75.36 89.08 75.16 0.757 0.478 0.302 1.97 0.646 0.088 | | 23 10 1 66.61 89.98 87.96 0.281 0.481 0.178 2.72 0.651 0.079 | | 24 15 1 40.30 64.15 150.71 0.465 0.247 0.354 2.25 0.656 0.076 | | 25 3 2 165.48 -178.04 144.44 0.985 0.769 0.159 2.16 0.656 0.072 | | 26 31 6 40.18 48.32 167.02 0.748 0.975 0.397 2.24 0.645 0.072 | | 27 24 1 136.26 -155.21 124.96 0.788 0.030 0.253 1.90 0.659 0.071 | | 28 27 6 49.38 81.38 96.07 0.479 0.715 0.204 0.81 0.640 0.071 | | 29 4 1 155.24 -91.90 177.37 0.274 0.441 0.255 2.27 0.653 0.070 | | 30 35 1 177.16 -104.39 158.14 0.239 0.492 0.149 2.50 0.656 0.070 | | 31 22 1 28.42 78.64 165.30 0.746 0.899 0.234 1.51 0.659 0.068 | | 32 19 1 39.73 62.99 150.79 0.962 0.742 0.369 2.14 0.651 0.067 | | 33 14 1 17.93 71.78 117.12 0.051 0.238 0.169 2.17 0.649 0.065 | | 34 33 4 136.33 -155.15 123.38 0.778 0.028 0.305 1.22 0.642 0.062 | | 35 38 1 30.87 48.37 167.23 0.922 0.768 0.284 1.52 0.646 0.056 | | 36 16 4 68.71 116.99 91.62 0.734 0.527 0.278 1.55 0.656 0.046 | | 37 37 1 30.03 47.17 167.49 0.921 0.769 0.278 1.37 0.644 0.043 | | 38 25 1 153.72 173.54 118.83 0.753 0.052 0.150 1.83 0.666 0.042 | +------------------------------------------------------------------------------+ TF/sig = 2.52 Contrast = 3.02 INFO: space group was changed to No = 91 Sett = 1 P 41 2 2 No in symlib = 91 Time_elapsed: 0h 1m 25s Remained: 0h 2m 41s RF TF TF/sig TFcntrst PFind PF PFmin wRfac Score Cntrst (for) 1 1 1.580 2.083 1.00 0.69 -37.08 0.628 0.099 0.00 ( 0.099) 2 1 1.714 0.838 1.00 0.71 -37.68 0.644 0.080 0.00 ( 0.099) 3 2 0.9103 0.907 1.00 0.72 -47.12 0.649 0.061 0.00 ( 0.099) 4 1 1.304 0.000 1.00 0.48 -35.05 0.649 0.042 0.00 ( 0.099) 5 1 1.122 0.661 1.00 0.51 -46.30 0.672 0.027 7.80 ( 0.099) 6 1 0.9771 1.004 1.00 0.55 -39.31 0.652 0.041 9.19 ( 0.099) 7 3 0.9496 0.799 1.00 0.78 -37.11 0.651 0.063 12.78 ( 0.099) 8 2 1.364 1.549 1.00 0.83 -35.20 0.660 0.074 5.00 ( 0.099) 9 1 1.766 2.913 1.00 0.66 -37.62 0.650 0.065 4.21 ( 0.099) 10 1 1.104 0.898 1.00 0.52 -42.46 0.652 0.039 3.92 ( 0.099) 11 1 0.9714 3.883 1.00 0.44 -40.72 0.637 0.060 4.28 ( 0.099) 12 1 0.6289 1.930 1.00 0.40 -41.23 0.641 0.036 4.63 ( 0.099) 13 4 0.7959 -0.172 1.00 0.88 -33.64 0.661 0.045 4.42 ( 0.099) 14 0 ---- all values of Packing Function =< 0 ----- 15 0 ---- all values of Packing Function =< 0 ----- 16 1 1.042 3.709 1.00 0.42 -62.82 0.653 0.028 4.46 ( 0.099) 17 2 1.574 0.937 1.00 0.73 -36.00 0.654 0.065 4.71 ( 0.099) 18 1 0.7837 0.570 1.00 0.62 -64.45 0.654 0.037 4.59 ( 0.099) 19 0 ---- all values of Packing Function =< 0 ----- 20 1 0.9248 1.016 1.00 0.67 -40.54 0.658 0.040 4.63 ( 0.099) 21 1 2.747 0.412 1.00 0.87 -34.87 0.656 0.072 5.46 ( 0.099) 22 4 0.2656 0.609 1.00 0.34 -40.61 0.654 0.018 5.46 ( 0.099) 23 2 1.574 2.050 1.00 0.61 -49.39 0.649 0.055 5.38 ( 0.099) 24 7 0.4857 1.141 1.00 0.37 -30.35 0.649 0.033 5.38 ( 0.099) 25 1 0.5495 0.000 1.00 0.23 -37.41 0.642 0.022 5.38 ( 0.099) 26 2 0.3443E-01 0.000 1.00 0.08 -61.50 0.664 0.004 5.38 ( 0.099) 27 1 1.044 0.673 1.00 0.59 -42.14 0.655 0.040 5.38 ( 0.099) 28 2 1.565 0.775 1.00 0.97 -44.39 0.648 0.082 2.72 ( 0.099) 29 3 1.069 1.606 1.00 0.67 -45.41 0.640 0.054 3.16 ( 0.099) 30 4 0.6289 2.086 1.00 0.60 -57.48 0.646 0.052 3.19 ( 0.099) 31 2 1.106 1.971 1.00 0.58 -37.96 0.649 0.043 3.19 ( 0.099) 32 11 0.2198 -0.449 1.00 0.79 -35.82 0.668 0.047 3.19 ( 0.099) 33 12 0.2413 1.605 1.00 0.46 -31.50 0.644 0.040 3.19 ( 0.099) 34 1 0.6947 1.541 1.00 0.50 -56.66 0.659 0.035 3.19 ( 0.099) 35 1 0.1763E-01 0.000 1.00 0.01 -43.72 0.655 0.001 3.19 ( 0.099) 36 2 1.041 0.359 1.00 0.54 -34.81 0.655 0.042 3.19 ( 0.099) 37 6 0.9537 2.260 1.00 0.77 -37.51 0.644 0.070 2.89 ( 0.099) 38 6 1.015 0.690 1.00 0.76 -37.41 0.655 0.057 2.89 ( 0.099) --- Summary --- +------------------------------------------------------------------------------+ | RF TF theta phi chi tx ty tz TF/sg wRfac Score | +------------------------------------------------------------------------------+ | 1 1 1 160.59 175.49 62.50 0.831 0.340 0.341 1.58 0.628 0.099 | | 2 28 2 41.65 16.20 173.92 0.137 0.326 0.154 1.56 0.648 0.082 | | 3 2 1 161.02 170.38 62.39 0.835 0.342 0.361 1.71 0.644 0.080 | | 4 8 2 144.93 -164.80 73.94 0.806 0.324 0.356 1.36 0.660 0.074 | | 5 21 1 82.75 83.14 90.93 0.342 0.834 0.083 2.75 0.656 0.072 | | 6 37 6 30.03 47.17 167.49 0.131 0.345 0.239 0.95 0.644 0.070 | | 7 9 1 164.48 168.10 77.03 0.843 0.352 0.448 1.77 0.650 0.065 | | 8 17 2 69.24 80.32 59.86 0.355 0.805 0.325 1.57 0.654 0.065 | | 9 7 3 163.91 171.35 76.64 0.847 0.338 0.401 0.95 0.651 0.063 | | 10 3 2 165.48 -178.04 144.44 0.337 0.184 0.099 0.91 0.649 0.061 | | 11 11 1 104.81 -176.60 80.81 0.798 0.395 0.428 0.97 0.637 0.060 | | 12 38 6 30.87 48.37 167.23 0.604 0.828 0.182 1.02 0.655 0.057 | | 13 23 2 145.33 127.61 55.78 0.834 0.339 0.045 1.57 0.649 0.055 | | 14 29 3 134.08 155.98 52.21 0.854 0.333 0.231 1.07 0.640 0.054 | | 15 30 4 114.24 154.06 67.96 0.338 0.833 0.453 0.63 0.646 0.052 | | 16 32 11 119.63 -168.37 86.74 0.854 0.345 0.379 0.22 0.668 0.047 | | 17 13 4 143.47 -133.33 157.18 0.371 0.779 0.325 0.80 0.661 0.045 | | 18 31 2 40.18 48.32 167.02 0.167 0.331 0.169 1.11 0.649 0.043 | | 19 36 2 135.97 -141.63 144.40 0.146 0.349 0.063 1.04 0.655 0.042 | | 20 4 1 155.24 -91.90 177.37 0.679 0.811 0.094 1.30 0.649 0.042 | | 21 6 1 75.36 89.08 75.16 0.813 0.368 0.097 0.98 0.652 0.041 | | 22 20 1 134.38 169.08 76.67 0.833 0.341 0.385 0.92 0.658 0.040 | | 23 27 1 49.38 81.38 96.07 0.203 0.608 0.391 1.04 0.655 0.040 | | 24 33 12 136.33 -155.15 123.38 0.132 0.683 0.500 0.24 0.644 0.040 | | 25 10 1 66.61 89.98 87.96 0.802 0.398 0.031 1.10 0.652 0.039 | | 26 18 1 67.89 120.11 67.83 0.346 0.138 0.301 0.78 0.654 0.037 | | 27 12 1 117.39 175.52 91.75 0.812 0.389 0.439 0.63 0.641 0.036 | | 28 34 1 114.96 152.11 67.24 0.873 0.361 0.263 0.69 0.659 0.035 | | 29 24 7 136.26 -155.21 124.96 0.130 0.683 0.500 0.49 0.649 0.033 | | 30 16 1 68.71 116.99 91.62 0.325 0.133 0.140 1.04 0.653 0.028 | | 31 5 1 66.89 93.55 65.51 0.341 0.833 0.231 1.12 0.672 0.027 | | 32 25 1 153.72 173.54 118.83 0.352 0.181 0.085 0.55 0.642 0.022 | | 33 22 4 28.42 78.64 165.30 0.673 0.822 0.100 0.27 0.654 0.018 | | 34 26 2 108.30 147.01 88.83 0.677 0.823 0.200 0.03 0.664 0.004 | | 35 35 1 177.16 -104.39 158.14 0.343 0.148 0.117 0.02 0.655 0.001 | | 36 14 0 17.93 71.78 117.12 0.000 0.000 0.000 -2.00 0.000 -2.000 | | 37 15 0 40.30 64.15 150.71 0.000 0.000 0.000 -2.00 0.000 -2.000 | | 38 19 0 39.73 62.99 150.79 0.000 0.000 0.000 -2.00 0.000 -2.000 | +------------------------------------------------------------------------------+ TF/sig = 1.58 Contrast = 2.89 INFO: space group was changed to No = 92 Sett = 1 P 41 21 2 No in symlib = 92 Time_elapsed: 0h 1m 57s Remained: 0h 2m 9s RF TF TF/sig TFcntrst PFind PF PFmin wRfac Score Cntrst (for) 1 1 4.359 3.852 1.00 0.84 -17.12 0.587 0.180 0.00 ( 0.180) 2 1 5.120 1.992 1.00 0.91 -17.32 0.600 0.185 0.00 ( 0.185) 3 1 3.023 1.079 1.00 0.98 -21.62 0.652 0.108 0.00 ( 0.185) 4 3 1.699 0.948 1.00 0.68 -13.18 0.656 0.055 3.64 ( 0.185) 5 1 3.966 1.642 1.00 1.00 -20.56 0.647 0.111 3.61 ( 0.185) 6 1 4.216 2.309 1.00 1.00 -17.64 0.649 0.124 2.94 ( 0.185) 7 7 2.385 2.266 1.00 0.91 -16.97 0.639 0.106 3.06 ( 0.185) 8 6 2.379 2.828 1.00 1.00 -15.63 0.639 0.119 2.98 ( 0.185) 9 9 2.220 2.637 1.00 0.91 -17.26 0.645 0.096 2.98 ( 0.185) 10 6 1.942 2.634 1.00 0.88 -18.94 0.634 0.094 3.05 ( 0.185) 11 3 2.463 1.748 1.00 1.00 -17.14 0.649 0.121 3.05 ( 0.185) 12 1 3.309 1.056 1.00 1.00 -16.52 0.644 0.109 3.13 ( 0.185) 13 5 2.444 0.488 1.00 1.00 -13.65 0.650 0.085 3.08 ( 0.185) 14 7 1.241 1.376 1.00 0.93 -21.47 0.634 0.082 3.09 ( 0.185) 15 1 2.098 1.115 1.00 0.95 -15.57 0.646 0.082 3.09 ( 0.185) 16 1 3.622 3.753 1.00 1.00 -27.55 0.640 0.100 3.01 ( 0.185) 17 8 2.611 1.728 1.00 0.93 -15.66 0.637 0.107 3.04 ( 0.185) 18 2 2.822 2.223 1.00 1.00 -28.26 0.630 0.114 3.06 ( 0.185) 19 12 1.596 0.817 1.00 0.99 -15.19 0.652 0.084 3.06 ( 0.185) 20 1 3.056 3.270 1.00 0.93 -18.66 0.645 0.114 3.24 ( 0.185) 21 1 3.292 1.806 1.00 0.97 -15.52 0.635 0.118 3.24 ( 0.185) 22 7 0.4124 0.549 1.00 0.36 -15.38 0.655 0.019 3.24 ( 0.185) 23 3 3.735 1.466 1.00 0.93 -20.77 0.640 0.105 3.24 ( 0.185) 24 14 1.818 1.131 1.00 0.97 -12.64 0.643 0.097 3.24 ( 0.185) 25 2 1.524 0.819 1.00 0.69 -15.04 0.640 0.064 3.24 ( 0.185) 26 1 3.541 1.723 1.00 1.00 -25.87 0.636 0.117 3.21 ( 0.185) 27 3 1.576 1.167 1.00 0.92 -17.29 0.640 0.075 3.21 ( 0.185) 28 5 2.392 1.431 1.00 0.96 -21.13 0.639 0.117 3.25 ( 0.185) 29 4 3.117 3.186 1.00 0.92 -19.82 0.645 0.106 3.25 ( 0.185) 30 1 3.593 3.566 1.00 0.91 -23.60 0.636 0.120 3.22 ( 0.185) 31 12 2.531 1.646 1.00 0.94 -15.81 0.633 0.095 3.22 ( 0.185) 32 3 2.259 1.521 1.00 1.00 -15.50 0.651 0.106 3.22 ( 0.185) 33 4 2.338 1.361 1.00 0.97 -12.99 0.645 0.097 3.22 ( 0.185) 34 6 2.776 2.722 1.00 0.97 -23.31 0.633 0.120 3.24 ( 0.185) 35 2 2.579 2.129 1.00 0.92 -18.18 0.640 0.095 3.24 ( 0.185) 36 1 2.915 2.250 1.00 1.00 -16.18 0.633 0.108 3.24 ( 0.185) 37 13 1.336 0.633 1.00 0.81 -15.42 0.641 0.067 3.24 ( 0.185) 38 1 2.456 1.938 1.00 0.74 -15.65 0.644 0.069 3.24 ( 0.185) --- Summary --- +------------------------------------------------------------------------------+ | RF TF theta phi chi tx ty tz TF/sg wRfac Score | +------------------------------------------------------------------------------+ | 1 2 1 161.02 170.38 62.39 0.008 0.249 0.253 5.12 0.600 0.185 | | 2 1 1 160.59 175.49 62.50 0.007 0.248 0.254 4.36 0.587 0.180 | | 3 6 1 75.36 89.08 75.16 0.580 0.222 0.037 4.22 0.649 0.124 | | 4 11 3 104.81 -176.60 80.81 0.769 0.457 0.170 2.46 0.649 0.121 | | 5 34 6 114.96 152.11 67.24 0.722 0.991 0.437 2.78 0.633 0.120 | | 6 30 1 114.24 154.06 67.96 0.723 0.055 0.114 3.59 0.636 0.120 | | 7 8 6 144.93 -164.80 73.94 0.760 0.482 0.059 2.38 0.639 0.119 | | 8 21 1 82.75 83.14 90.93 0.961 0.219 0.198 3.29 0.635 0.118 | | 9 26 1 108.30 147.01 88.83 0.776 0.540 0.418 3.54 0.636 0.117 | | 10 28 5 41.65 16.20 173.92 0.529 0.772 0.373 2.39 0.639 0.117 | | 11 20 1 134.38 169.08 76.67 0.000 0.270 0.350 3.06 0.645 0.114 | | 12 18 2 67.89 120.11 67.83 0.519 0.261 0.452 2.82 0.630 0.114 | | 13 5 1 66.89 93.55 65.51 0.564 0.242 0.051 3.97 0.647 0.111 | | 14 12 1 117.39 175.52 91.75 0.955 0.258 0.117 3.31 0.644 0.109 | | 15 3 1 165.48 -178.04 144.44 0.755 0.528 0.150 3.02 0.652 0.108 | | 16 36 1 135.97 -141.63 144.40 0.722 0.983 0.117 2.91 0.633 0.108 | | 17 17 8 69.24 80.32 59.86 0.752 0.980 0.021 2.61 0.637 0.107 | | 18 29 4 134.08 155.98 52.21 0.751 0.029 0.490 3.12 0.645 0.106 | | 19 32 3 119.63 -168.37 86.74 0.790 0.408 0.260 2.26 0.651 0.106 | | 20 7 7 163.91 171.35 76.64 0.769 0.418 0.068 2.39 0.639 0.106 | | 21 23 3 145.33 127.61 55.78 0.740 0.037 0.025 3.74 0.640 0.105 | | 22 16 1 68.71 116.99 91.62 0.493 0.243 0.413 3.62 0.640 0.100 | | 23 33 4 136.33 -155.15 123.38 0.686 0.082 0.120 2.34 0.645 0.097 | | 24 24 14 136.26 -155.21 124.96 0.686 0.081 0.119 1.82 0.643 0.097 | | 25 9 9 164.48 168.10 77.03 0.769 0.418 0.069 2.22 0.645 0.096 | | 26 35 2 177.16 -104.39 158.14 0.773 0.556 0.283 2.58 0.640 0.095 | | 27 31 12 40.18 48.32 167.02 0.040 0.232 0.194 2.53 0.633 0.095 | | 28 10 6 66.61 89.98 87.96 0.452 0.231 0.318 1.94 0.634 0.094 | | 29 13 5 143.47 -133.33 157.18 0.740 0.000 0.068 2.44 0.650 0.085 | | 30 19 12 39.73 62.99 150.79 0.231 0.476 0.233 1.60 0.652 0.084 | | 31 14 7 17.93 71.78 117.12 0.029 0.750 0.485 1.24 0.634 0.082 | | 32 15 1 40.30 64.15 150.71 0.742 0.991 0.183 2.10 0.646 0.082 | | 33 27 3 49.38 81.38 96.07 0.750 0.000 0.155 1.58 0.640 0.075 | | 34 38 1 30.87 48.37 167.23 0.388 0.821 0.417 2.46 0.644 0.069 | | 35 37 13 30.03 47.17 167.49 0.064 0.232 0.343 1.34 0.641 0.067 | | 36 25 2 153.72 173.54 118.83 0.762 0.502 0.014 1.52 0.640 0.064 | | 37 4 3 155.24 -91.90 177.37 0.000 0.250 0.019 1.70 0.656 0.055 | | 38 22 7 28.42 78.64 165.30 0.779 0.064 0.024 0.41 0.655 0.019 | +------------------------------------------------------------------------------+ TF/sig = 5.12 Contrast = 3.24 INFO: space group was changed to No = 93 Sett = 1 P 42 2 2 No in symlib = 93 Time_elapsed: 0h 2m 30s Remained: 0h 1m 36s RF TF TF/sig TFcntrst PFind PF PFmin wRfac Score Cntrst (for) 1 3 0.4322 1.021 1.00 0.41 -37.48 0.637 0.046 0.00 ( 0.046) 2 1 0.4233 1.242 1.00 0.43 -38.11 0.643 0.041 0.00 ( 0.046) 3 2 0.9435 1.769 1.00 0.50 -49.63 0.639 0.047 0.00 ( 0.047) 4 1 0.6091 0.000 1.00 0.17 -36.83 0.653 0.017 0.00 ( 0.047) 5 1 1.844 1.791 1.00 0.88 -44.83 0.651 0.064 0.00 ( 0.064) 6 1 1.007 1.140 1.00 0.43 -39.77 0.661 0.029 0.00 ( 0.064) 7 1 0.7545 0.379 1.00 0.46 -37.05 0.662 0.027 0.00 ( 0.064) 8 4 0.3755 -0.972 1.00 0.63 -34.07 0.668 0.029 0.00 ( 0.064) 9 3 0.5951 0.867 1.00 0.51 -38.12 0.659 0.034 0.00 ( 0.064) 10 1 0.8745 1.555 1.00 0.40 -44.27 0.661 0.032 0.00 ( 0.064) 11 1 1.144 4.491 1.00 0.58 -40.92 0.640 0.068 3.20 ( 0.068) 12 1 0.5769 0.700 1.00 0.45 -39.41 0.655 0.033 3.17 ( 0.068) 13 1 1.990 0.826 1.00 0.82 -32.96 0.660 0.053 2.37 ( 0.068) 14 1 0.000 0.000 1.00 0.01 -54.90 0.676 0.000 2.37 ( 0.068) 15 2 0.2940 0.000 1.00 0.24 -38.08 0.654 0.013 2.37 ( 0.068) 16 1 0.6256 3.097 1.00 0.40 -69.33 0.654 0.021 1.84 ( 0.068) 17 2 2.248 1.166 1.00 1.00 -34.80 0.650 0.074 2.22 ( 0.074) 18 1 0.8744 1.027 1.00 0.45 -68.42 0.656 0.030 2.63 ( 0.074) 19 1 0.4367 0.000 1.00 0.27 -38.15 0.651 0.018 2.63 ( 0.074) 20 1 0.4676 1.563 1.00 0.25 -42.27 0.641 0.026 2.63 ( 0.074) 21 3 1.072 1.548 1.00 0.79 -38.53 0.646 0.072 1.64 ( 0.074) 22 2 0.1024 0.341 1.00 0.42 -42.28 0.662 0.015 1.64 ( 0.074) 23 1 1.391 2.375 1.00 0.75 -49.31 0.648 0.070 1.54 ( 0.074) 24 2 0.5900 1.391 1.00 0.51 -34.91 0.657 0.042 1.56 ( 0.074) 25 2 0.3240 0.038 1.00 0.23 -37.73 0.647 0.017 1.56 ( 0.074) 26 1 0.3980 0.000 1.00 0.24 -61.28 0.658 0.013 1.56 ( 0.074) 27 1 0.1381 7.381 1.00 0.10 -44.44 0.641 0.009 1.56 ( 0.074) 28 2 1.612 1.524 1.00 0.54 -46.34 0.649 0.060 1.54 ( 0.074) 29 1 1.728 1.440 1.00 0.62 -46.46 0.649 0.060 1.69 ( 0.074) 30 1 1.888 0.099 1.00 0.90 -56.56 0.671 0.048 1.75 ( 0.074) 31 3 1.306 3.060 1.00 0.49 -36.12 0.643 0.048 1.49 ( 0.074) 32 1 0.9847 1.000 1.00 0.43 -38.19 0.647 0.033 1.49 ( 0.074) 33 6 0.3710 0.635 1.00 0.59 -35.89 0.655 0.043 1.49 ( 0.074) 34 2 1.157 1.738 1.00 0.62 -56.21 0.653 0.050 1.52 ( 0.074) 35 1 0.4673E-01 0.000 1.00 0.07 -43.30 0.654 0.004 1.52 ( 0.074) 36 1 1.823 1.224 1.00 0.56 -38.20 0.652 0.047 1.47 ( 0.074) 37 2 0.6751 1.482 1.00 0.34 -36.85 0.640 0.030 1.47 ( 0.074) 38 2 0.6004 2.797 1.00 0.23 -37.16 0.631 0.025 1.47 ( 0.074) --- Summary --- +------------------------------------------------------------------------------+ | RF TF theta phi chi tx ty tz TF/sg wRfac Score | +------------------------------------------------------------------------------+ | 1 17 2 69.24 80.32 59.86 0.843 0.343 0.369 2.25 0.650 0.074 | | 2 21 3 82.75 83.14 90.93 0.829 0.351 0.267 1.07 0.646 0.072 | | 3 23 1 145.33 127.61 55.78 0.835 0.349 0.188 1.39 0.648 0.070 | | 4 11 1 104.81 -176.60 80.81 0.336 0.890 0.166 1.14 0.640 0.068 | | 5 5 1 66.89 93.55 65.51 0.823 0.350 0.361 1.84 0.651 0.064 | | 6 29 1 134.08 155.98 52.21 0.848 0.334 0.240 1.73 0.649 0.060 | | 7 28 2 41.65 16.20 173.92 0.159 0.332 0.053 1.61 0.649 0.060 | | 8 13 1 143.47 -133.33 157.18 0.362 0.816 0.380 1.99 0.660 0.053 | | 9 34 2 114.96 152.11 67.24 0.863 0.330 0.188 1.16 0.653 0.050 | | 10 31 3 40.18 48.32 167.02 0.156 0.343 0.172 1.31 0.643 0.048 | | 11 30 1 114.24 154.06 67.96 0.826 0.359 0.083 1.89 0.671 0.048 | | 12 36 1 135.97 -141.63 144.40 0.350 0.813 0.401 1.82 0.652 0.047 | | 13 3 2 165.48 -178.04 144.44 0.313 0.178 0.414 0.94 0.639 0.047 | | 14 1 3 160.59 175.49 62.50 0.826 0.335 0.021 0.43 0.637 0.046 | | 15 33 6 136.33 -155.15 123.38 0.858 0.353 0.260 0.37 0.655 0.043 | | 16 24 2 136.26 -155.21 124.96 0.359 0.853 0.265 0.59 0.657 0.042 | | 17 2 1 161.02 170.38 62.39 0.327 0.838 0.444 0.42 0.643 0.041 | | 18 9 3 164.48 168.10 77.03 0.321 0.826 0.032 0.60 0.659 0.034 | | 19 32 1 119.63 -168.37 86.74 0.805 0.396 0.204 0.98 0.647 0.033 | | 20 12 1 117.39 175.52 91.75 0.334 0.880 0.204 0.58 0.655 0.033 | | 21 10 1 66.61 89.98 87.96 0.791 0.399 0.283 0.87 0.661 0.032 | | 22 37 2 30.03 47.17 167.49 0.202 0.340 0.033 0.68 0.640 0.030 | | 23 18 1 67.89 120.11 67.83 0.344 0.866 0.294 0.87 0.656 0.030 | | 24 8 4 144.93 -164.80 73.94 0.320 0.817 0.485 0.38 0.668 0.029 | | 25 6 1 75.36 89.08 75.16 0.824 0.370 0.369 1.01 0.661 0.029 | | 26 7 1 163.91 171.35 76.64 0.824 0.345 0.027 0.75 0.662 0.027 | | 27 20 1 134.38 169.08 76.67 0.825 0.332 0.096 0.47 0.641 0.026 | | 28 38 2 30.87 48.37 167.23 0.126 0.332 0.171 0.60 0.631 0.025 | | 29 16 1 68.71 116.99 91.62 0.347 0.147 0.088 0.63 0.654 0.021 | | 30 19 1 39.73 62.99 150.79 0.354 0.823 0.401 0.44 0.651 0.018 | | 31 25 2 153.72 173.54 118.83 0.353 0.202 0.428 0.32 0.647 0.017 | | 32 4 1 155.24 -91.90 177.37 0.854 0.635 0.215 0.61 0.653 0.017 | | 33 22 2 28.42 78.64 165.30 0.415 0.175 0.250 0.10 0.662 0.015 | | 34 15 2 40.30 64.15 150.71 0.861 0.354 0.357 0.29 0.654 0.013 | | 35 26 1 108.30 147.01 88.83 0.659 0.849 0.016 0.40 0.658 0.013 | | 36 27 1 49.38 81.38 96.07 0.891 0.363 0.213 0.14 0.641 0.009 | | 37 35 1 177.16 -104.39 158.14 0.181 0.363 0.133 0.05 0.654 0.004 | | 38 14 1 17.93 71.78 117.12 0.139 0.639 0.300 0.00 0.676 0.000 | +------------------------------------------------------------------------------+ TF/sig = 2.25 Contrast = 1.47 INFO: space group was changed to No = 94 Sett = 1 P 42 21 2 No in symlib = 94 Time_elapsed: 0h 3m 1s Remained: 0h 1m 4s RF TF TF/sig TFcntrst PFind PF PFmin wRfac Score Cntrst (for) 1 1 4.419 2.231 1.00 1.00 -21.98 0.605 0.204 0.00 ( 0.204) 2 1 3.877 2.382 1.00 1.00 -22.46 0.613 0.176 0.00 ( 0.204) 3 1 3.639 2.857 1.00 0.96 -33.56 0.630 0.129 0.00 ( 0.204) 4 2 2.731 1.228 1.00 1.00 -28.96 0.637 0.109 3.83 ( 0.204) 5 14 1.938 2.269 1.00 0.89 -25.66 0.635 0.111 3.77 ( 0.204) 6 3 2.431 0.654 1.00 0.98 -23.45 0.643 0.085 3.51 ( 0.204) 7 2 3.165 1.459 1.00 0.96 -21.84 0.641 0.106 3.70 ( 0.204) 8 7 2.478 1.967 1.00 1.00 -22.16 0.640 0.119 3.49 ( 0.204) 9 1 3.464 1.567 1.00 0.97 -21.89 0.651 0.105 3.49 ( 0.204) 10 2 3.044 1.679 1.00 1.00 -28.30 0.638 0.109 3.57 ( 0.204) 11 6 2.081 0.830 1.00 0.94 -24.76 0.633 0.102 3.78 ( 0.204) 12 6 2.174 1.754 1.00 1.00 -25.97 0.640 0.112 3.76 ( 0.204) 13 6 2.704 2.012 1.00 0.96 -19.61 0.645 0.100 3.73 ( 0.204) 14 1 2.169 1.186 1.00 0.85 -39.19 0.652 0.072 3.73 ( 0.204) 15 1 2.570 2.237 1.00 0.87 -25.32 0.640 0.094 3.75 ( 0.204) 16 2 2.112 5.807 1.00 0.80 -35.25 0.654 0.066 3.75 ( 0.204) 17 14 2.693 1.112 1.00 0.99 -21.03 0.656 0.088 3.75 ( 0.204) 18 1 2.821 1.402 1.00 1.00 -31.29 0.633 0.103 3.76 ( 0.204) 19 7 1.908 2.258 1.00 0.85 -25.42 0.630 0.097 3.76 ( 0.204) 20 2 2.828 0.735 1.00 1.00 -24.27 0.649 0.101 3.81 ( 0.204) 21 7 2.699 1.760 1.00 1.00 -23.41 0.637 0.115 3.69 ( 0.204) 22 1 2.925 2.246 1.00 0.92 -32.49 0.642 0.099 3.69 ( 0.204) 23 5 4.432 2.720 1.00 1.00 -24.38 0.638 0.118 3.59 ( 0.204) 24 2 2.620 1.749 1.00 0.96 -19.70 0.635 0.116 3.60 ( 0.204) 25 1 2.452 0.845 1.00 0.86 -22.10 0.654 0.086 3.60 ( 0.204) 26 2 2.503 2.111 1.00 0.90 -32.23 0.660 0.084 3.60 ( 0.204) 27 4 2.596 0.989 1.00 0.99 -29.12 0.640 0.096 3.60 ( 0.204) 28 2 2.406 1.591 1.00 0.98 -25.86 0.644 0.104 3.60 ( 0.204) 29 2 3.546 1.476 1.00 1.00 -23.27 0.638 0.118 3.61 ( 0.204) 30 2 2.988 2.199 1.00 1.00 -27.89 0.630 0.119 3.59 ( 0.204) 31 10 2.794 1.229 1.00 0.95 -20.88 0.653 0.084 3.59 ( 0.204) 32 4 2.580 1.883 1.00 0.96 -25.17 0.637 0.097 3.59 ( 0.204) 33 14 2.210 2.096 1.00 0.97 -20.35 0.634 0.110 3.59 ( 0.204) 34 4 3.128 1.226 1.00 1.00 -27.41 0.640 0.119 3.69 ( 0.204) 35 7 2.103 0.251 1.00 1.00 -27.39 0.639 0.101 3.69 ( 0.204) 36 8 2.208 1.727 1.00 0.99 -20.37 0.634 0.102 3.69 ( 0.204) 37 6 2.533 1.098 1.00 1.00 -25.88 0.642 0.098 3.69 ( 0.204) 38 2 2.871 0.185 1.00 1.00 -26.29 0.644 0.088 3.69 ( 0.204) --- Summary --- +------------------------------------------------------------------------------+ | RF TF theta phi chi tx ty tz TF/sg wRfac Score | +------------------------------------------------------------------------------+ | 1 1 1 160.59 175.49 62.50 0.769 0.506 0.013 4.42 0.605 0.204 | | 2 2 1 161.02 170.38 62.39 0.769 0.507 0.012 3.88 0.613 0.176 | | 3 3 1 165.48 -178.04 144.44 0.267 0.093 0.176 3.64 0.630 0.129 | | 4 34 4 114.96 152.11 67.24 0.946 0.277 0.118 3.13 0.640 0.119 | | 5 8 7 144.93 -164.80 73.94 0.758 0.488 0.086 2.48 0.640 0.119 | | 6 30 2 114.24 154.06 67.96 0.733 0.493 0.197 2.99 0.630 0.119 | | 7 23 5 145.33 127.61 55.78 0.710 0.010 0.437 4.43 0.638 0.118 | | 8 29 2 134.08 155.98 52.21 0.954 0.263 0.374 3.55 0.638 0.118 | | 9 24 2 136.26 -155.21 124.96 0.777 0.530 0.268 2.62 0.635 0.116 | | 10 21 7 82.75 83.14 90.93 0.758 0.009 0.075 2.70 0.637 0.115 | | 11 12 6 117.39 175.52 91.75 0.451 0.759 0.332 2.17 0.640 0.112 | | 12 5 14 66.89 93.55 65.51 0.013 0.237 0.116 1.94 0.635 0.111 | | 13 33 14 136.33 -155.15 123.38 0.275 0.028 0.275 2.21 0.634 0.110 | | 14 10 2 66.61 89.98 87.96 0.742 0.947 0.177 3.04 0.638 0.109 | | 15 4 2 155.24 -91.90 177.37 0.430 0.215 0.230 2.73 0.637 0.109 | | 16 7 2 163.91 171.35 76.64 0.786 0.410 0.332 3.16 0.641 0.106 | | 17 9 1 164.48 168.10 77.03 0.285 0.911 0.333 3.46 0.651 0.105 | | 18 28 2 41.65 16.20 173.92 0.449 0.256 0.063 2.41 0.644 0.104 | | 19 18 1 67.89 120.11 67.83 0.717 0.061 0.234 2.82 0.633 0.103 | | 20 36 8 135.97 -141.63 144.40 0.463 0.242 0.451 2.21 0.634 0.102 | | 21 11 6 104.81 -176.60 80.81 0.753 0.502 0.060 2.08 0.633 0.102 | | 22 35 7 177.16 -104.39 158.14 0.032 0.263 0.279 2.10 0.639 0.101 | | 23 20 2 134.38 169.08 76.67 0.500 0.249 0.099 2.83 0.649 0.101 | | 24 13 6 143.47 -133.33 157.18 0.491 0.250 0.320 2.70 0.645 0.100 | | 25 22 1 28.42 78.64 165.30 0.026 0.224 0.200 2.92 0.642 0.099 | | 26 37 6 30.03 47.17 167.49 0.767 0.480 0.149 2.53 0.642 0.098 | | 27 32 4 119.63 -168.37 86.74 0.274 0.928 0.021 2.58 0.637 0.097 | | 28 19 7 39.73 62.99 150.79 0.471 0.245 0.284 1.91 0.630 0.097 | | 29 27 4 49.38 81.38 96.07 0.976 0.222 0.158 2.60 0.640 0.096 | | 30 15 1 40.30 64.15 150.71 0.044 0.253 0.267 2.57 0.640 0.094 | | 31 17 14 69.24 80.32 59.86 0.409 0.787 0.178 2.69 0.656 0.088 | | 32 38 2 30.87 48.37 167.23 0.501 0.720 0.181 2.87 0.644 0.088 | | 33 25 1 153.72 173.54 118.83 0.474 0.245 0.171 2.45 0.654 0.086 | | 34 6 3 75.36 89.08 75.16 0.045 0.765 0.313 2.43 0.643 0.085 | | 35 31 10 40.18 48.32 167.02 0.466 0.244 0.278 2.79 0.653 0.084 | | 36 26 2 108.30 147.01 88.83 0.444 0.227 0.299 2.50 0.660 0.084 | | 37 14 1 17.93 71.78 117.12 0.000 0.252 0.252 2.17 0.652 0.072 | | 38 16 2 68.71 116.99 91.62 0.736 0.539 0.264 2.11 0.654 0.066 | +------------------------------------------------------------------------------+ TF/sig = 4.42 Contrast = 3.69 INFO: space group was changed to No = 95 Sett = 1 P 43 2 2 No in symlib = 95 Time_elapsed: 0h 3m 35s Remained: 0h 0m 31s RF TF TF/sig TFcntrst PFind PF PFmin wRfac Score Cntrst (for) 1 2 0.5773 1.849 1.00 0.35 -38.31 0.630 0.045 0.00 ( 0.045) 2 2 0.4728 0.808 1.00 0.24 -38.82 0.647 0.025 0.00 ( 0.045) 3 3 0.5935 0.530 1.00 0.56 -49.14 0.654 0.045 0.00 ( 0.045) 4 1 1.114 1.082 1.00 0.41 -34.87 0.662 0.031 0.00 ( 0.045) 5 1 2.287 1.976 1.00 0.74 -47.99 0.651 0.063 0.00 ( 0.063) 6 1 1.343 2.464 1.00 0.37 -40.81 0.635 0.045 0.00 ( 0.063) 7 3 0.9071 1.346 1.00 0.72 -37.98 0.649 0.061 0.00 ( 0.063) 8 2 0.2645 1.069 1.00 0.23 -34.60 0.657 0.018 0.00 ( 0.063) 9 6 0.7255 0.420 1.00 0.79 -37.96 0.664 0.048 0.00 ( 0.063) 10 8 0.5525 0.347 1.00 0.61 -44.39 0.662 0.035 0.00 ( 0.063) 11 1 1.255 0.501 1.00 0.72 -39.62 0.648 0.060 0.00 ( 0.063) 12 1 0.8384 1.414 1.00 0.32 -39.47 0.649 0.026 0.00 ( 0.063) 13 1 1.629 2.677 1.00 0.49 -33.22 0.664 0.039 0.00 ( 0.063) 14 0 ---------- 15 2 1.035 -0.562 1.00 0.53 -39.53 0.655 0.027 0.00 ( 0.063) 16 1 0.3363 0.000 1.00 0.20 -65.97 0.675 0.006 0.00 ( 0.063) 17 1 2.412 1.107 1.00 0.87 -37.37 0.645 0.071 0.00 ( 0.071) 18 11 0.1186 1.695 1.00 0.42 -65.88 0.649 0.029 0.00 ( 0.071) 19 3 0.7578 1.602 1.00 0.35 -39.26 0.652 0.029 0.00 ( 0.071) 20 1 0.4502 0.000 1.00 0.27 -41.73 0.648 0.022 0.00 ( 0.071) 21 10 0.7066 1.964 1.00 0.73 -35.66 0.636 0.077 1.99 ( 0.077) 22 1 0.3955 0.467 1.00 0.49 -39.78 0.664 0.031 1.99 ( 0.077) 23 2 1.211 1.618 1.00 0.45 -49.52 0.653 0.035 1.88 ( 0.077) 24 5 0.4322 -0.149 1.00 0.39 -31.16 0.657 0.022 1.88 ( 0.077) 25 1 0.1995 0.000 1.00 0.09 -38.52 0.648 0.006 1.88 ( 0.077) 26 1 0.7094 3.740 1.00 0.28 -62.10 0.644 0.024 1.88 ( 0.077) 27 5 0.5337 0.290 1.00 0.55 -43.14 0.664 0.032 1.88 ( 0.077) 28 2 1.040 1.038 1.00 0.50 -45.12 0.654 0.050 2.69 ( 0.077) 29 1 1.428 1.082 1.00 0.66 -46.77 0.643 0.059 3.96 ( 0.077) 30 1 2.198 0.770 1.00 0.88 -55.55 0.651 0.065 7.68 ( 0.077) 31 1 2.435 2.099 1.00 0.71 -37.15 0.642 0.062 2.89 ( 0.077) 32 1 1.387 1.948 1.00 0.52 -35.77 0.641 0.048 2.59 ( 0.077) 33 3 0.3295 1.077 1.00 0.23 -32.38 0.647 0.016 2.59 ( 0.077) 34 8 0.5457 1.039 1.00 0.75 -54.56 0.653 0.053 2.59 ( 0.077) 35 1 0.3970E-01 0.000 1.00 0.04 -43.47 0.673 0.001 2.59 ( 0.077) 36 2 0.5822 3.368 1.00 0.21 -36.94 0.652 0.017 2.59 ( 0.077) 37 5 0.8243 0.631 1.00 0.51 -35.63 0.639 0.038 2.59 ( 0.077) 38 2 1.230 0.858 1.00 0.59 -36.16 0.640 0.052 2.67 ( 0.077) --- Summary --- +------------------------------------------------------------------------------+ | RF TF theta phi chi tx ty tz TF/sg wRfac Score | +------------------------------------------------------------------------------+ | 1 21 10 82.75 83.14 90.93 0.821 0.350 0.038 0.71 0.636 0.077 | | 2 17 1 69.24 80.32 59.86 0.824 0.346 0.095 2.41 0.645 0.071 | | 3 30 1 114.24 154.06 67.96 0.844 0.335 0.260 2.20 0.651 0.065 | | 4 5 1 66.89 93.55 65.51 0.803 0.336 0.113 2.29 0.651 0.063 | | 5 31 1 40.18 48.32 167.02 0.322 0.148 0.396 2.43 0.642 0.062 | | 6 7 3 163.91 171.35 76.64 0.138 0.657 0.135 0.91 0.649 0.061 | | 7 11 1 104.81 -176.60 80.81 0.347 0.861 0.384 1.25 0.648 0.060 | | 8 29 1 134.08 155.98 52.21 0.850 0.333 0.356 1.43 0.643 0.059 | | 9 34 8 114.96 152.11 67.24 0.831 0.335 0.220 0.55 0.653 0.053 | | 10 38 2 30.87 48.37 167.23 0.355 0.204 0.317 1.23 0.640 0.052 | | 11 28 2 41.65 16.20 173.92 0.630 0.827 0.156 1.04 0.654 0.050 | | 12 9 6 164.48 168.10 77.03 0.138 0.658 0.136 0.73 0.664 0.048 | | 13 32 1 119.63 -168.37 86.74 0.334 0.871 0.415 1.39 0.641 0.048 | | 14 1 2 160.59 175.49 62.50 0.804 0.359 0.075 0.58 0.630 0.045 | | 15 3 3 165.48 -178.04 144.44 0.324 0.193 0.358 0.59 0.654 0.045 | | 16 6 1 75.36 89.08 75.16 0.796 0.396 0.062 1.34 0.635 0.045 | | 17 13 1 143.47 -133.33 157.18 0.327 0.835 0.078 1.63 0.664 0.039 | | 18 37 5 30.03 47.17 167.49 0.353 0.205 0.326 0.82 0.639 0.038 | | 19 23 2 145.33 127.61 55.78 0.832 0.334 0.296 1.21 0.653 0.035 | | 20 10 8 66.61 89.98 87.96 0.293 0.891 0.500 0.55 0.662 0.035 | | 21 27 5 49.38 81.38 96.07 0.345 0.832 0.132 0.53 0.664 0.032 | | 22 4 1 155.24 -91.90 177.37 0.669 0.792 0.347 1.11 0.662 0.031 | | 23 22 1 28.42 78.64 165.30 0.677 0.823 0.329 0.40 0.664 0.031 | | 24 18 11 67.89 120.11 67.83 0.339 0.841 0.239 0.12 0.649 0.029 | | 25 19 3 39.73 62.99 150.79 0.807 0.621 0.405 0.76 0.652 0.029 | | 26 15 2 40.30 64.15 150.71 0.339 0.121 0.405 1.03 0.655 0.027 | | 27 12 1 117.39 175.52 91.75 0.825 0.381 0.449 0.84 0.649 0.026 | | 28 2 2 161.02 170.38 62.39 0.806 0.352 0.078 0.47 0.647 0.025 | | 29 26 1 108.30 147.01 88.83 0.371 0.194 0.329 0.71 0.644 0.024 | | 30 20 1 134.38 169.08 76.67 0.336 0.824 0.230 0.45 0.648 0.022 | | 31 24 5 136.26 -155.21 124.96 0.865 0.333 0.036 0.43 0.657 0.022 | | 32 8 2 144.93 -164.80 73.94 0.832 0.353 0.396 0.26 0.657 0.018 | | 33 36 2 135.97 -141.63 144.40 0.351 0.165 0.491 0.58 0.652 0.017 | | 34 33 3 136.33 -155.15 123.38 0.345 0.852 0.055 0.33 0.647 0.016 | | 35 25 1 153.72 173.54 118.83 0.363 0.212 0.314 0.20 0.648 0.006 | | 36 16 1 68.71 116.99 91.62 0.325 0.146 0.432 0.34 0.675 0.006 | | 37 35 1 177.16 -104.39 158.14 0.677 0.870 0.398 0.04 0.673 0.001 | | 38 14 0 17.93 71.78 117.12 0.000 0.000 0.000 -2.00 0.000 -2.000 | +------------------------------------------------------------------------------+ TF/sig = 0.71 Contrast = 2.67 --- Space Group Checking. --- +-------------------------------------------------------+ | Nsg sg Score Cntr | +-------------------------------------------------------+ | 1 96 P 43 21 2 0.460 9.252 | | 2 89 P 4 2 2 0.093 2.235 | | 3 90 P 4 21 2 0.175 3.019 | | 4 91 P 41 2 2 0.099 2.892 | | 5 92 P 41 21 2 0.185 3.242 | | 6 93 P 42 2 2 0.074 1.470 | | 7 94 P 42 21 2 0.204 3.695 | | 8 95 P 43 2 2 0.077 2.670 | +-------------------------------------------------------+ Time: 18h 12m 30s Elapsed: 0h 4m 5s <
MOLREP(ccp4): Failure Times: User: 0.0s System: 0.0s Elapsed: 4:06
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Generated for you by baubles 0.0.8 on Fri May 10 18:12:31 2013