Running test suite all

Date: 2021-06-28 00:21:00.141703, Platform: Linux-4.15.0-133-generic-x86_64-with-debian-stretch-sid

OVERVIEW of tests

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Index Name Execution Status
1 tst_llg_toxd python OK
2 tst_llg_toxd script OK
3 tst_rnp_toxd_cutout_mask python OK
4 tst_rnp_toxd_cutout_mask script OK
5 tst_anisotropy_toxd python OK
6 tst_anisotropy_toxd script OK
7 tst_ep_atoms_iod python OK
8 tst_ep_atoms_iod script OK
9 tst_rnp_barnase python 6 failures, 0 unknowns
10 tst_rnp_barnase script 5 failures, 0 unknowns
11 tst_mr_atom python OK
12 tst_mr_atom script OK
13 tstb_ep_ybmbp python OK
14 tstb_ep_ybmbp script OK
15 tst_auto_beta_prune python OK
16 tst_auto_beta_prune script OK
17 tst_brf_toxd python OK
18 tst_brf_toxd script OK
19 tst_tncs_gideon python 2 failures, 0 unknowns
20 tst_tncs_gideon script 2 failures, 0 unknowns
21 tst_auto_overlap_shift python 1 failures, 0 unknowns
22 tst_auto_overlap_shift script 1 failures, 0 unknowns
23 tst_auto_ed_toxd python OK
24 tst_auto_ed_toxd script OK
25 tst_auto_overlap python OK
26 tst_auto_overlap script OK
27 tst_btf_toxd python OK
28 tst_btf_toxd script OK
29 tstl_auto_glykos python OK
30 tstl_auto_glykos script OK
31 tstl_auto_polyala_helix python 3 failures, 0 unknowns
32 tstl_auto_polyala_helix script Error exit from process, errorcode 134
33 tst_btf_beta_blip python OK
34 tst_btf_beta_blip script OK
35 tst_prune_T0283 python OK
36 tst_prune_T0283 script OK
37 tst_auto_hibcacb python OK
38 tst_auto_hibcacb script OK
39 tst_rnp_toxd python OK
40 tst_rnp_toxd script OK
41 tst_brf_beta_blip python OK
42 tst_brf_beta_blip script OK
43 tstb_ep_rusti_s python OK
44 tstb_ep_rusti_s script OK
45 tst_ptf_1bik_toxd python OK
46 tst_ptf_1bik_toxd script OK
47 tst_anisotropy_iod python OK
48 tst_anisotropy_iod script OK
49 tst_ep_partial_ix_iod python Error exit from process
50 tst_ep_partial_ix_iod script OK
51 tst_sceds python OK
52 tst_sceds script OK
53 tstb_ep_auto_trypse python OK
54 tstb_ep_auto_trypse script OK
55 tstl_auto_beta_blip python OK
56 tstl_auto_beta_blip script OK
57 tst_ep_atoms_partial_iod python Error exit from process
58 tst_ep_atoms_partial_iod script OK
59 tst_pak_toxd python OK
60 tst_pak_toxd script OK
61 tstb_ep_sav_cl python OK
62 tstb_ep_sav_cl script OK
63 tst_gyre_beta_blip python OK
64 tst_gyre_beta_blip script 'ResultGYRE' object has no attribute 'getDotRlist'
65 tst_anisotropy_beta_blip python OK
66 tst_anisotropy_beta_blip script OK
67 tstl_frf_iod python OK
68 tstl_frf_iod script OK
69 tstb_ep_sav_ca_s_cl python Error exit from process
70 tstb_ep_sav_ca_s_cl script OK
71 tst_ftf_toxd python OK
72 tst_ftf_toxd script OK
73 tst_auto_toxd python OK
74 tst_auto_toxd script OK
75 tst_ptf_toxd python OK
76 tst_ptf_toxd script OK
77 tstb_ep_trypse python Error exit from process
78 tstb_ep_trypse script OK
79 tst_mr_atom_pdb python OK
80 tst_mr_atom_pdb script OK
81 tst_mr_atom_fullsearch_pdb python OK
82 tst_mr_atom_fullsearch_pdb script OK
83 tstl_fast_beta_blip python 2 failures, 0 unknowns
84 tstl_fast_beta_blip script 2 failures, 0 unknowns
85 tstb_ep_p9 python OK
86 tstb_ep_p9 script OK
87 tst_rnp_no_bref_toxd python OK
88 tst_rnp_no_bref_toxd script OK
89 tst_frf_toxd python OK
90 tst_frf_toxd script OK
91 tst_ep_partial_iod python Error exit from process
92 tst_ep_partial_iod script OK
93 tstb_ep_apt_br python OK
94 tstb_ep_apt_br script OK
95 tstb_ep_ssadins python OK
96 tstb_ep_ssadins script OK
97 tst_prune_nagt python OK
98 tst_prune_nagt script OK
99 tstb_ep_rusti_cu_s python Error exit from process
100 tstb_ep_rusti_cu_s script OK

All tests status: ERROR

Test suite all finished

Test 1: tst_llg_toxd - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 62.28)
LLGScore(value = 62.28)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_ENSEMBLE
Text(value = toxd)
Text(value = toxd)
 OK
VRMS_RMS
VRMS(value = 1.126)
VRMS(value = 1.110)
VRMS(value = 1.126)
VRMS(value = 1.110)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = 1.901)
Bfactor(value = 1.901)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.45, 202.59 ),
    translation = ( 0.88150, 0.19979, 0.92930 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.45, 202.59 ),
    translation = ( 0.88150, 0.19979, 0.92930 )
    )

)
 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 2: tst_llg_toxd - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 62.28)
LLGScore(value = 62.30)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = 1.901)
Bfactor(value = 1.901)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.45, 202.59 ),
    translation = ( 0.88150, 0.19979, 0.92930 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.45, 202.59 ),
    translation = ( 0.88150, 0.19979, 0.92930 )
    )

)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 1.126)
VRMS(value = 1.110)
VRMS(value = 1.129)
VRMS(value = 1.111)
 OK
VRMS_ENSEMBLE
Text(value = toxd)
Text(value = toxd)
 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 3: tst_rnp_toxd_cutout_mask - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 38.79)
LLGScore(value = 38.79)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = at origo LLG=39 TFZ==4.8)
Text(value = at origo LLG=39 TFZ==4.8)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 0.00, 0.00, 0.00 ),
    translation = ( -0.00000, -0.00000, 0.00000 )
    )

)
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 0.00, 0.00, 0.00 ),
    translation = ( -0.00000, -0.00000, 0.00000 )
    )

)
 OK

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vrms_refinement

REPORT DISABLED

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 1 sections, 0 tests

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OK

Test 4: tst_rnp_toxd_cutout_mask - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 38.79)
LLGScore(value = 38.80)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = at origo LLG=39 TFZ==4.8)
Text(value = at origo LLG=39 TFZ==4.8)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 0.00, 0.00, 0.00 ),
    translation = ( -0.00000, -0.00000, 0.00000 )
    )

)
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 0.00, 0.00, 0.00 ),
    translation = ( -0.00000, -0.00000, 0.00000 )
    )

)
 OK

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vrms_refinement

REPORT DISABLED

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 1 sections, 0 tests

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OK

Test 5: tst_anisotropy_toxd - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

mr_dataset_statistics

Name Previous version This version Status
SIGF_SIZE Integer(value = 3161) Integer(value = 3161) OK
F_SIZE Integer(value = 3161) Integer(value = 3161) OK
MILLER_SIZE Integer(value = 3161) Integer(value = 3161) OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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anisotropy_correction

Name Previous version This version Status
WILSON_K WilsonK(value = 0.04969) WilsonK(value = 0.04969) OK
WILSON_B WilsonB(value = 15.915895) WilsonB(value = 15.915895) OK
PRINCIPAL_COMPONENTS
AnisotropyPrincipalComponent(value = 1.33478)
AnisotropyPrincipalComponent(value = 0.19050)
AnisotropyPrincipalComponent(value = -1.52528)
AnisotropyPrincipalComponent(value = 1.33478)
AnisotropyPrincipalComponent(value = 0.19050)
AnisotropyPrincipalComponent(value = -1.52528)
 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 6: tst_anisotropy_toxd - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

mr_dataset_statistics

Name Previous version This version Status
SIGF_SIZE Integer(value = 3161) Integer(value = 3161) OK
F_SIZE Integer(value = 3161) Integer(value = 3161) OK
MILLER_SIZE Integer(value = 3161) Integer(value = 3161) OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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anisotropy_correction

Name Previous version This version Status
WILSON_K WilsonK(value = 0.04969) WilsonK(value = 0.04969) OK
WILSON_B WilsonB(value = 15.915895) WilsonB(value = 15.915900) OK
PRINCIPAL_COMPONENTS
AnisotropyPrincipalComponent(value = 1.33478)
AnisotropyPrincipalComponent(value = 0.19050)
AnisotropyPrincipalComponent(value = -1.52528)
AnisotropyPrincipalComponent(value = 1.33500)
AnisotropyPrincipalComponent(value = 0.19000)
AnisotropyPrincipalComponent(value = -1.52500)
 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 7: tst_ep_atoms_iod - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_PRIME
ScatteringFactor(value = -0.58)
ScatteringFactor(value = -0.58)
 OK
F_ELEM
Text(value = I)
Text(value = I)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 6.84)
ScatteringFactor(value = 6.84)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 10038) Integer(value = 10038) OK

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ep_phasing_statistics

Name Previous version This version Status
LLG SAD_LLG(value = -853.5) SAD_LLG(value = -853.5) OK
ATOMS_COUNT Integer(value = 14) Integer(value = 14) OK
ATOMS AtomSet(
  Atom I(
    coords = ( 0.15688, 0.15688, 0.50000 ),
    occ = 0.667,
    uiso = 0.3020
    )
,
  Atom I(
    coords = ( 0.00665, 0.30374, 0.65033 ),
    occ = 0.703,
    uiso = 0.3036
    )
,
  Atom I(
    coords = ( 0.09223, 0.13142, 0.39617 ),
    occ = 0.484,
    uiso = 0.2558
    )
,
  Atom I(
    coords = ( 0.10181, 0.60933, 0.78081 ),
    occ = 0.287,
    uiso = 0.2397
    )
,
  Atom I(
    coords = ( 0.03922, 0.92113, 0.41822 ),
    occ = 0.332,
    uiso = 0.3518
    )
,
  Atom I(
    coords = ( 0.12609, 0.64971, 0.18342 ),
    occ = 0.289,
    uiso = 0.2865
    )
,
  Atom I(
    coords = ( 0.04192, 0.26111, 0.82744 ),
    occ = 0.376,
    uiso = 0.3395
    )
,
  Atom I(
    coords = ( 0.04032, 0.63306, 0.11529 ),
    occ = 0.339,
    uiso = 0.3049
    )
,
  Atom I(
    coords = ( 0.12026, 0.75490, 0.91326 ),
    occ = 0.131,
    uiso = 0.1861
    )
,
  Atom I(
    coords = ( 0.14187, 0.80057, 0.15359 ),
    occ = 0.193,
    uiso = 0.3087
    )
,
  Atom I(
    coords = ( 0.13969, 0.85178, 0.13266 ),
    occ = 0.140,
    uiso = 0.2764
    )
,
  Atom I(
    coords = ( 0.04164, 0.69209, 0.48558 ),
    occ = 0.143,
    uiso = 0.2791
    )
,
  Atom I(
    coords = ( 0.12990, 0.16834, 0.15434 ),
    occ = 0.105,
    uiso = 0.2346
    )
,
  Atom I(
    coords = ( 0.03656, 0.38654, 0.72037 ),
    occ = 0.121,
    uiso = 0.2861
    )

)		 AtomSet(
  Atom I(
    coords = ( 0.15688, 0.15688, 0.50000 ),
    occ = 0.667,
    uiso = 0.3020
    )
,
  Atom I(
    coords = ( 0.00665, 0.30374, 0.65033 ),
    occ = 0.703,
    uiso = 0.3036
    )
,
  Atom I(
    coords = ( 0.09223, 0.13142, 0.39617 ),
    occ = 0.484,
    uiso = 0.2558
    )
,
  Atom I(
    coords = ( 0.10181, 0.60933, 0.78081 ),
    occ = 0.287,
    uiso = 0.2397
    )
,
  Atom I(
    coords = ( 0.03922, 0.92113, 0.41822 ),
    occ = 0.332,
    uiso = 0.3518
    )
,
  Atom I(
    coords = ( 0.12609, 0.64971, 0.18342 ),
    occ = 0.289,
    uiso = 0.2865
    )
,
  Atom I(
    coords = ( 0.04192, 0.26111, 0.82744 ),
    occ = 0.376,
    uiso = 0.3395
    )
,
  Atom I(
    coords = ( 0.04032, 0.63306, 0.11529 ),
    occ = 0.339,
    uiso = 0.3049
    )
,
  Atom I(
    coords = ( 0.12026, 0.75490, 0.91326 ),
    occ = 0.131,
    uiso = 0.1861
    )
,
  Atom I(
    coords = ( 0.14187, 0.80057, 0.15359 ),
    occ = 0.193,
    uiso = 0.3087
    )
,
  Atom I(
    coords = ( 0.13969, 0.85178, 0.13266 ),
    occ = 0.140,
    uiso = 0.2764
    )
,
  Atom I(
    coords = ( 0.04164, 0.69209, 0.48558 ),
    occ = 0.143,
    uiso = 0.2791
    )
,
  Atom I(
    coords = ( 0.12990, 0.16834, 0.15434 ),
    occ = 0.105,
    uiso = 0.2346
    )
,
  Atom I(
    coords = ( 0.03656, 0.38654, 0.72037 ),
    occ = 0.121,
    uiso = 0.2861
    )

)		 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 8: tst_ep_atoms_iod - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_PRIME
ScatteringFactor(value = -0.58)
ScatteringFactor(value = -0.58)
 OK
F_ELEM
Text(value = I)
Text(value = I)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 6.84)
ScatteringFactor(value = 6.84)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 10038) Integer(value = 10038) OK

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ep_phasing_statistics

Name Previous version This version Status
LLG SAD_LLG(value = -853.5) SAD_LLG(value = -853.5) OK
ATOMS_COUNT Integer(value = 14) Integer(value = 14) OK
ATOMS AtomSet(
  Atom I(
    coords = ( 0.15688, 0.15688, 0.50000 ),
    occ = 0.667,
    uiso = 0.3020
    )
,
  Atom I(
    coords = ( 0.00665, 0.30374, 0.65033 ),
    occ = 0.703,
    uiso = 0.3036
    )
,
  Atom I(
    coords = ( 0.09223, 0.13142, 0.39617 ),
    occ = 0.484,
    uiso = 0.2558
    )
,
  Atom I(
    coords = ( 0.10181, 0.60933, 0.78081 ),
    occ = 0.287,
    uiso = 0.2397
    )
,
  Atom I(
    coords = ( 0.03922, 0.92113, 0.41822 ),
    occ = 0.332,
    uiso = 0.3518
    )
,
  Atom I(
    coords = ( 0.12609, 0.64971, 0.18342 ),
    occ = 0.289,
    uiso = 0.2865
    )
,
  Atom I(
    coords = ( 0.04192, 0.26111, 0.82744 ),
    occ = 0.376,
    uiso = 0.3395
    )
,
  Atom I(
    coords = ( 0.04032, 0.63306, 0.11529 ),
    occ = 0.339,
    uiso = 0.3049
    )
,
  Atom I(
    coords = ( 0.12026, 0.75490, 0.91326 ),
    occ = 0.131,
    uiso = 0.1861
    )
,
  Atom I(
    coords = ( 0.14187, 0.80057, 0.15359 ),
    occ = 0.193,
    uiso = 0.3087
    )
,
  Atom I(
    coords = ( 0.13969, 0.85178, 0.13266 ),
    occ = 0.140,
    uiso = 0.2764
    )
,
  Atom I(
    coords = ( 0.04164, 0.69209, 0.48558 ),
    occ = 0.143,
    uiso = 0.2791
    )
,
  Atom I(
    coords = ( 0.12990, 0.16834, 0.15434 ),
    occ = 0.105,
    uiso = 0.2346
    )
,
  Atom I(
    coords = ( 0.03656, 0.38654, 0.72037 ),
    occ = 0.121,
    uiso = 0.2861
    )

)		 AtomSet(
  Atom I(
    coords = ( 0.15690, 0.15690, 0.50000 ),
    occ = 0.670,
    uiso = 0.3019
    )
,
  Atom I(
    coords = ( 0.00660, 0.30370, 0.65030 ),
    occ = 0.700,
    uiso = 0.3037
    )
,
  Atom I(
    coords = ( 0.09220, 0.13140, 0.39620 ),
    occ = 0.480,
    uiso = 0.2557
    )
,
  Atom I(
    coords = ( 0.10180, 0.60930, 0.78080 ),
    occ = 0.290,
    uiso = 0.2396
    )
,
  Atom I(
    coords = ( 0.03920, 0.92110, 0.41820 ),
    occ = 0.330,
    uiso = 0.3518
    )
,
  Atom I(
    coords = ( 0.12610, 0.64970, 0.18340 ),
    occ = 0.290,
    uiso = 0.2865
    )
,
  Atom I(
    coords = ( 0.04190, 0.26110, 0.82740 ),
    occ = 0.380,
    uiso = 0.3394
    )
,
  Atom I(
    coords = ( 0.04030, 0.63310, 0.11530 ),
    occ = 0.340,
    uiso = 0.3050
    )
,
  Atom I(
    coords = ( 0.12030, 0.75490, 0.91330 ),
    occ = 0.130,
    uiso = 0.1862
    )
,
  Atom I(
    coords = ( 0.14190, 0.80060, 0.15360 ),
    occ = 0.190,
    uiso = 0.3086
    )
,
  Atom I(
    coords = ( 0.13970, 0.85180, 0.13270 ),
    occ = 0.140,
    uiso = 0.2764
    )
,
  Atom I(
    coords = ( 0.04160, 0.69210, 0.48560 ),
    occ = 0.140,
    uiso = 0.2791
    )
,
  Atom I(
    coords = ( 0.12990, 0.16830, 0.15430 ),
    occ = 0.100,
    uiso = 0.2346
    )
,
  Atom I(
    coords = ( 0.03660, 0.38650, 0.72040 ),
    occ = 0.120,
    uiso = 0.2861
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 9: tst_rnp_barnase - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 940.90)
LLGScore(value = 625.43)
LLGScore(value = 466.82)
LLGScore(value = 940.90)
 unequal number of elements

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vrms_refinement

Name Previous version This version Status
VRMS_ENSEMBLE
Text(value = barnase)
Text(value = barstar)
Text(value = barnase)
Text(value = barstar)
Text(value = barnase)
Text(value = barstar)
Text(value = barnase)
Text(value = barstar)
 unequal number of elements
VRMS_RMS
VRMS(value = 0.598)
VRMS(value = 0.580)
VRMS(value = 0.579)
VRMS(value = 0.590)
VRMS(value = 0.998)
VRMS(value = 0.834)
VRMS(value = 0.598)
VRMS(value = 0.580)
 unequal number of elements

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 206.240)
CellAxis(value = 43.510)
CellAxis(value = 83.690)
CellAngle(value = 90.00)
CellAngle(value = 107.42)
CellAngle(value = 90.00)
CellAxis(value = 206.240)
CellAxis(value = 43.510)
CellAxis(value = 83.690)
CellAngle(value = 90.00)
CellAngle(value = 107.42)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 3) Integer(value = 1) 3 different from 1
BFACTOR
Bfactor(value = -4.861)
Bfactor(value = -3.673)
Bfactor(value = 14.354)
Bfactor(value = 5.476)
Bfactor(value = -5.000)
Bfactor(value = 1.962)
Bfactor(value = -9.328)
Bfactor(value = -5.055)
Bfactor(value = 17.022)
Bfactor(value = 0.356)
Bfactor(value = 1.056)
Bfactor(value = 20.385)
Bfactor(value = 2.548)
Bfactor(value = 10.534)
Bfactor(value = -4.262)
Bfactor(value = 5.075)
Bfactor(value = 2.555)
Bfactor(value = -4.861)
Bfactor(value = -3.673)
Bfactor(value = 14.354)
Bfactor(value = 5.476)
Bfactor(value = -5.000)
Bfactor(value = 1.962)
 unequal number of elements
SOLUTIONS
Solution(
  Molecule(
    ensemble = barstar,
    rotation = ( 76.54, 179.22, 76.96 ),
    translation = ( -0.00081, -0.61612, 0.99607 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 41.21, 179.63, 40.35 ),
    translation = ( 0.00224, -0.59432, -0.00061 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.73, 48.01, 3.73 ),
    translation = ( -0.03417, 1.30175, 0.54315 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 230.87, 36.36, 44.50 ),
    translation = ( -0.22116, 1.52177, 0.59395 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 232.55, 34.96, 45.11 ),
    translation = ( -0.22841, 0.48240, 0.58824 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 180.81, 51.69, 0.16 ),
    translation = ( -0.04034, 1.28861, 0.58031 )
    )

)
Solution(
  Molecule(
    ensemble = barnase,
    rotation = ( 232.99, 34.88, 44.83 ),
    translation = ( -0.22903, 0.48069, 0.08952 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 45.92, 179.20, 44.81 ),
    translation = ( 0.00266, -0.59407, 0.49757 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.47, 48.08, 3.56 ),
    translation = ( -0.03230, 1.29732, 0.04559 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 76.39, 179.35, 76.60 ),
    translation = ( -0.00011, -0.61317, 0.49650 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 231.71, 36.57, 44.18 ),
    translation = ( -0.22307, 1.51268, 0.09618 )
    )

)
Solution(
  Molecule(
    ensemble = barnase,
    rotation = ( 236.24, 36.63, 44.34 ),
    translation = ( -0.23347, 0.17225, 0.09824 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 75.23, 179.15, 73.79 ),
    translation = ( 0.00454, -0.59807, 0.49400 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.80, 48.34, 4.53 ),
    translation = ( -0.03683, 1.30078, 0.03671 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 90.70, 179.84, 90.69 ),
    translation = ( 0.00065, -0.61637, 0.49889 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 232.84, 36.57, 44.20 ),
    translation = ( -0.22661, 1.48750, 0.09385 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 181.25, 52.26, 0.28 ),
    translation = ( -0.04274, 1.28792, 0.08479 )
    )

)
Solution(
  Molecule(
    ensemble = barstar,
    rotation = ( 76.54, 179.22, 76.96 ),
    translation = ( -0.00081, -0.61612, 0.99607 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 41.21, 179.63, 40.35 ),
    translation = ( 0.00224, -0.59432, -0.00061 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.73, 48.01, 3.73 ),
    translation = ( -0.03417, 1.30175, 0.54315 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 230.87, 36.36, 44.50 ),
    translation = ( -0.22116, 1.52177, 0.59395 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 232.55, 34.96, 45.11 ),
    translation = ( -0.22841, 0.48240, 0.58824 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 180.81, 51.69, 0.16 ),
    translation = ( -0.04034, 1.28861, 0.58031 )
    )

)
 unequal number of elements

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 6, unknowns: 0, disabled: 0 sections, 1 tests

Back to test

ERROR: incorrect results

Test 10: tst_rnp_barnase - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 940.90)
LLGScore(value = 625.43)
LLGScore(value = 466.82)
LLGScore(value = 940.90)
LLGScore(value = 625.40)
LLGScore(value = 466.80)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 206.240)
CellAxis(value = 43.510)
CellAxis(value = 83.690)
CellAngle(value = 90.00)
CellAngle(value = 107.42)
CellAngle(value = 90.00)
CellAxis(value = 206.240)
CellAxis(value = 43.510)
CellAxis(value = 83.690)
CellAngle(value = 90.00)
CellAngle(value = 107.42)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 3) Integer(value = 1) 3 different from 1
BFACTOR
Bfactor(value = -4.861)
Bfactor(value = -3.673)
Bfactor(value = 14.354)
Bfactor(value = 5.476)
Bfactor(value = -5.000)
Bfactor(value = 1.962)
Bfactor(value = -9.328)
Bfactor(value = -5.055)
Bfactor(value = 17.022)
Bfactor(value = 0.356)
Bfactor(value = 1.056)
Bfactor(value = 20.385)
Bfactor(value = 2.548)
Bfactor(value = 10.534)
Bfactor(value = -4.262)
Bfactor(value = 5.075)
Bfactor(value = 2.555)
Bfactor(value = -4.861)
Bfactor(value = -3.673)
Bfactor(value = 14.354)
Bfactor(value = 5.476)
Bfactor(value = -5.000)
Bfactor(value = 1.962)
 unequal number of elements
SOLUTIONS
Solution(
  Molecule(
    ensemble = barstar,
    rotation = ( 76.54, 179.22, 76.96 ),
    translation = ( -0.00081, -0.61612, 0.99607 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 41.21, 179.63, 40.35 ),
    translation = ( 0.00224, -0.59432, -0.00061 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.73, 48.01, 3.73 ),
    translation = ( -0.03417, 1.30175, 0.54315 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 230.87, 36.36, 44.50 ),
    translation = ( -0.22116, 1.52177, 0.59395 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 232.55, 34.96, 45.11 ),
    translation = ( -0.22841, 0.48240, 0.58824 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 180.81, 51.69, 0.16 ),
    translation = ( -0.04034, 1.28861, 0.58031 )
    )

)
Solution(
  Molecule(
    ensemble = barnase,
    rotation = ( 232.99, 34.88, 44.83 ),
    translation = ( -0.22903, 0.48069, 0.08952 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 45.92, 179.20, 44.81 ),
    translation = ( 0.00266, -0.59407, 0.49757 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.47, 48.08, 3.56 ),
    translation = ( -0.03230, 1.29732, 0.04559 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 76.39, 179.35, 76.60 ),
    translation = ( -0.00011, -0.61317, 0.49650 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 231.71, 36.57, 44.18 ),
    translation = ( -0.22307, 1.51268, 0.09618 )
    )

)
Solution(
  Molecule(
    ensemble = barnase,
    rotation = ( 236.24, 36.63, 44.34 ),
    translation = ( -0.23347, 0.17225, 0.09824 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 75.23, 179.15, 73.79 ),
    translation = ( 0.00454, -0.59807, 0.49400 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.80, 48.34, 4.53 ),
    translation = ( -0.03683, 1.30078, 0.03671 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 90.70, 179.84, 90.69 ),
    translation = ( 0.00065, -0.61637, 0.49889 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 232.84, 36.57, 44.20 ),
    translation = ( -0.22661, 1.48750, 0.09385 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 181.25, 52.26, 0.28 ),
    translation = ( -0.04274, 1.28792, 0.08479 )
    )

)
Solution(
  Molecule(
    ensemble = barstar,
    rotation = ( 76.54, 179.22, 76.96 ),
    translation = ( -0.00081, -0.61612, 0.99607 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 41.20, 179.63, 40.35 ),
    translation = ( 0.00224, -0.59432, -0.00061 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.73, 48.01, 3.73 ),
    translation = ( -0.03417, 1.30175, 0.54315 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 230.87, 36.36, 44.50 ),
    translation = ( -0.22116, 1.52177, 0.59395 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 232.55, 34.96, 45.11 ),
    translation = ( -0.22841, 0.48240, 0.58824 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 180.81, 51.69, 0.16 ),
    translation = ( -0.04034, 1.28861, 0.58031 )
    )

)
 unequal number of elements

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.598)
VRMS(value = 0.580)
VRMS(value = 0.579)
VRMS(value = 0.590)
VRMS(value = 0.998)
VRMS(value = 0.834)
VRMS(value = 0.599)
VRMS(value = 0.580)
 unequal number of elements
VRMS_ENSEMBLE
Text(value = barnase)
Text(value = barstar)
Text(value = barnase)
Text(value = barstar)
Text(value = barnase)
Text(value = barstar)
Text(value = barnase)
Text(value = barstar)
 unequal number of elements

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 5, unknowns: 0, disabled: 0 sections, 1 tests

Back to test

ERROR: incorrect results

Test 11: tst_mr_atom - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 32226) Integer(value = 32226) OK

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ep_phasing_statistics

Name Previous version This version Status
LLG SAD_LLG(value = -1208.3) SAD_LLG(value = -1208.3) OK
ATOMS_COUNT Integer(value = 2) Integer(value = 2) OK
ATOMS AtomSet(
  Atom S(
    coords = ( 0.90751, 0.39970, 0.35138 ),
    occ = 3.592,
    uiso = 0.0658
    )
,
  Atom S(
    coords = ( 0.55209, 0.46316, 0.04472 ),
    occ = 0.973,
    uiso = 0.0715
    )

)		 AtomSet(
  Atom S(
    coords = ( 0.90751, 0.39970, 0.35138 ),
    occ = 3.592,
    uiso = 0.0658
    )
,
  Atom S(
    coords = ( 0.55209, 0.46316, 0.04472 ),
    occ = 0.973,
    uiso = 0.0715
    )

)		 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 12: tst_mr_atom - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 32226) Integer(value = 32226) OK

Back to comparisons

ep_phasing_statistics

Name Previous version This version Status
LLG SAD_LLG(value = -1208.3) SAD_LLG(value = -1208.3) OK
ATOMS_COUNT Integer(value = 2) Integer(value = 2) OK
ATOMS AtomSet(
  Atom S(
    coords = ( 0.90751, 0.39970, 0.35138 ),
    occ = 3.592,
    uiso = 0.0658
    )
,
  Atom S(
    coords = ( 0.55209, 0.46316, 0.04472 ),
    occ = 0.973,
    uiso = 0.0715
    )

)		 AtomSet(
  Atom S(
    coords = ( 0.90750, 0.39970, 0.35140 ),
    occ = 3.590,
    uiso = 0.0659
    )
,
  Atom S(
    coords = ( 0.55210, 0.46320, 0.04470 ),
    occ = 0.970,
    uiso = 0.0716
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 13: tstb_ep_ybmbp - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_PRIME
ScatteringFactor(value = -19.70)
ScatteringFactor(value = -19.70)
 OK
F_ELEM
Text(value = YB)
Text(value = YB)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 23.69)
ScatteringFactor(value = 23.69)
 OK

Back to comparisons

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 9955) Integer(value = 9955) OK

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ep_phasing_statistics

Name Previous version This version Status
LLG SAD_LLG(value = -3705.8) SAD_LLG(value = -3705.8) OK
ATOMS_COUNT Integer(value = 4) Integer(value = 4) OK
ATOMS AtomSet(
  Atom YB(
    coords = ( -0.26695, -0.49333, -0.38795 ),
    occ = 1.164,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( 0.13020, 0.47982, -0.26698 ),
    occ = 0.966,
    uiso = 0.1510
    )
,
  Atom YB(
    coords = ( 0.02337, 0.42927, -0.33406 ),
    occ = 1.126,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( 0.15181, 0.00340, -0.46847 ),
    occ = 0.824,
    uiso = 0.0859
    )

)		 AtomSet(
  Atom YB(
    coords = ( -0.26695, -0.49333, -0.38795 ),
    occ = 1.164,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( 0.13020, 0.47982, -0.26698 ),
    occ = 0.966,
    uiso = 0.1510
    )
,
  Atom YB(
    coords = ( 0.02337, 0.42927, -0.33406 ),
    occ = 1.126,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( 0.15181, 0.00340, -0.46847 ),
    occ = 0.824,
    uiso = 0.0859
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 14: tstb_ep_ybmbp - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_PRIME
ScatteringFactor(value = -19.70)
ScatteringFactor(value = -19.70)
 OK
F_ELEM
Text(value = YB)
Text(value = YB)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 23.69)
ScatteringFactor(value = 23.69)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 9955) Integer(value = 9955) OK

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ep_phasing_statistics

Name Previous version This version Status
LLG SAD_LLG(value = -3705.8) SAD_LLG(value = -3705.8) OK
ATOMS_COUNT Integer(value = 4) Integer(value = 4) OK
ATOMS AtomSet(
  Atom YB(
    coords = ( -0.26695, -0.49333, -0.38795 ),
    occ = 1.164,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( 0.13020, 0.47982, -0.26698 ),
    occ = 0.966,
    uiso = 0.1510
    )
,
  Atom YB(
    coords = ( 0.02337, 0.42927, -0.33406 ),
    occ = 1.126,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( 0.15181, 0.00340, -0.46847 ),
    occ = 0.824,
    uiso = 0.0859
    )

)		 AtomSet(
  Atom YB(
    coords = ( 0.26690, 0.49330, 0.38790 ),
    occ = 1.160,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( -0.13020, -0.47980, 0.26700 ),
    occ = 0.970,
    uiso = 0.1510
    )
,
  Atom YB(
    coords = ( -0.02340, -0.42930, 0.33410 ),
    occ = 1.130,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( -0.15180, -0.00340, 0.46850 ),
    occ = 0.820,
    uiso = 0.0859
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 15: tst_auto_beta_prune - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 479.68)
LLGScore(value = 479.57)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_ENSEMBLE
Text(value = beta1[2])
Text(value = beta2[1])
Text(value = beta1[2])
Text(value = beta2[1])
 OK
VRMS_RMS
VRMS(value = 0.945)
VRMS(value = 0.708)
VRMS(value = 0.945)
VRMS(value = 0.708)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=6.7 TFZ=14.2 PAK=0 LLG=178 TFZ==15.8 RFZ=5.4 TFZ=18.5 PAK=15 LLG=480 TFZ==21.5 OCC=514 PAK=8 PAK=8 LLG=480 TFZ==21.5)
Text(value = RFZ=6.7 TFZ=14.2 PAK=0 LLG=178 TFZ==15.8 RFZ=5.4 TFZ=18.5 PAK=15 LLG=480 TFZ==21.5 OCC=514 PAK=8 PAK=8 LLG=480 TFZ==21.5)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = -0.648)
Bfactor(value = 0.381)
Bfactor(value = -0.622)
Bfactor(value = 0.379)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = beta2,
    rotation = ( 200.30, 41.75, 183.31 ),
    translation = ( -0.49425, -0.15062, -0.28296 )
    )
,
  Molecule(
    ensemble = beta1,
    rotation = ( 202.93, 39.60, 183.51 ),
    translation = ( -0.51011, -0.16558, -0.27964 )
    )

)
Solution(
  Molecule(
    ensemble = beta2,
    rotation = ( 200.30, 41.75, 183.32 ),
    translation = ( -0.49414, -0.15063, -0.28295 )
    )
,
  Molecule(
    ensemble = beta1,
    rotation = ( 202.93, 39.59, 183.51 ),
    translation = ( -0.51019, -0.16561, -0.27962 )
    )

)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 16: tst_auto_beta_prune - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 479.68)
LLGScore(value = 479.60)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=6.7 TFZ=14.2 PAK=0 LLG=178 TFZ==15.8 RFZ=5.4 TFZ=18.5 PAK=15 LLG=480 TFZ==21.5 OCC=514 PAK=8 PAK=8 LLG=480 TFZ==21.5)
Text(value = RFZ=6.7 TFZ=14.2 PAK=0 LLG=178 TFZ==15.8 RFZ=5.4 TFZ=18.5 PAK=15 LLG=480 TFZ==21.5 OCC=514 PAK=8 PAK=8 LLG=480 TFZ==21.5)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = -0.648)
Bfactor(value = 0.381)
Bfactor(value = -0.622)
Bfactor(value = 0.379)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = beta2,
    rotation = ( 200.30, 41.75, 183.31 ),
    translation = ( -0.49425, -0.15062, -0.28296 )
    )
,
  Molecule(
    ensemble = beta1,
    rotation = ( 202.93, 39.60, 183.51 ),
    translation = ( -0.51011, -0.16558, -0.27964 )
    )

)
Solution(
  Molecule(
    ensemble = beta2,
    rotation = ( 200.30, 41.75, 183.31 ),
    translation = ( -0.49414, -0.15063, -0.28295 )
    )
,
  Molecule(
    ensemble = beta1,
    rotation = ( 202.93, 39.59, 183.51 ),
    translation = ( -0.51019, -0.16561, -0.27962 )
    )

)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.945)
VRMS(value = 0.708)
VRMS(value = 0.944)
VRMS(value = 0.708)
 OK
VRMS_ENSEMBLE
Text(value = beta1[2])
Text(value = beta2[1])
Text(value = beta1[2])
Text(value = beta2[1])
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 17: tst_brf_toxd - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

rotation_function

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 7) Integer(value = 7) OK
SOLUTION_ANNOTATION Text(value = ) Text(value = ) OK
SOLUTIONS 
RotationPeak(
  ensemble = toxd,
  rotation = ( 128.61, 34.92, 230.70 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 144.04, 21.96, 201.93 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 119.57, 15.48, 229.10 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 77.86, 41.40, 129.13 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 109.99, 47.88, 220.61 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 138.14, 41.40, 223.09 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 137.04, 21.96, 194.93 )
  )
 
RotationPeak(
  ensemble = toxd,
  rotation = ( 128.61, 34.92, 230.70 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 144.04, 21.96, 201.93 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 119.57, 15.48, 229.10 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 77.86, 41.40, 129.13 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 109.99, 47.88, 220.61 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 138.14, 41.40, 223.09 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 137.04, 21.96, 194.93 )
  )
 OK
SOLUTION_SCORES
RFScore(value = 11.466)
RFScore(value = 9.680)
RFScore(value = 6.676)
RFScore(value = 5.512)
RFScore(value = 2.138)
RFScore(value = 1.740)
RFScore(value = 1.113)
RFScore(value = 11.466)
RFScore(value = 9.680)
RFScore(value = 6.676)
RFScore(value = 5.512)
RFScore(value = 2.138)
RFScore(value = 1.740)
RFScore(value = 1.113)
 OK
SOLUTION_Z_SCORES
ZScore(value = 4.3298)
ZScore(value = 4.1446)
ZScore(value = 3.8330)
ZScore(value = 3.7122)
ZScore(value = 3.3621)
ZScore(value = 3.3209)
ZScore(value = 3.2558)
ZScore(value = 4.3298)
ZScore(value = 4.1446)
ZScore(value = 3.8330)
ZScore(value = 3.7122)
ZScore(value = 3.3621)
ZScore(value = 3.3209)
ZScore(value = 3.2558)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 18: tst_brf_toxd - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

rotation_function

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 7) Integer(value = 7) OK
SOLUTION_ANNOTATION Text(value = ) Text(value = ) OK
SOLUTIONS 
RotationPeak(
  ensemble = toxd,
  rotation = ( 128.61, 34.92, 230.70 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 144.04, 21.96, 201.93 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 119.57, 15.48, 229.10 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 77.86, 41.40, 129.13 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 109.99, 47.88, 220.61 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 138.14, 41.40, 223.09 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 137.04, 21.96, 194.93 )
  )
 
RotationPeak(
  ensemble = toxd,
  rotation = ( 128.61, 34.92, 230.70 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 144.04, 21.96, 201.93 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 119.57, 15.48, 229.10 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 77.86, 41.40, 129.13 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 109.99, 47.88, 220.61 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 138.14, 41.40, 223.09 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 137.04, 21.96, 194.93 )
  )
 OK
SOLUTION_SCORES
RFScore(value = 11.466)
RFScore(value = 9.680)
RFScore(value = 6.676)
RFScore(value = 5.512)
RFScore(value = 2.138)
RFScore(value = 1.740)
RFScore(value = 1.113)
RFScore(value = 11.470)
RFScore(value = 9.680)
RFScore(value = 6.680)
RFScore(value = 5.510)
RFScore(value = 2.140)
RFScore(value = 1.740)
RFScore(value = 1.110)
 OK
SOLUTION_Z_SCORES
ZScore(value = 4.3298)
ZScore(value = 4.1446)
ZScore(value = 3.8330)
ZScore(value = 3.7122)
ZScore(value = 3.3621)
ZScore(value = 3.3209)
ZScore(value = 3.2558)
ZScore(value = 4.3300)
ZScore(value = 4.1400)
ZScore(value = 3.8300)
ZScore(value = 3.7100)
ZScore(value = 3.3600)
ZScore(value = 3.3200)
ZScore(value = 3.2600)
 OK

Back to comparisons

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 19: tst_tncs_gideon - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 87.08)
LLGScore(value = 86.92)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_ENSEMBLE
Text(value = 2c1g_trim)
Text(value = 2c1g_trim)
 OK
VRMS_RMS
VRMS(value = 1.549)
VRMS(value = 1.547)
 OK

Back to comparisons

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 47.905)
CellAxis(value = 95.538)
CellAxis(value = 89.842)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 47.905)
CellAxis(value = 95.538)
CellAxis(value = 89.842)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.9 TFZ=8.5 +TNCS PAK=2 LLG=84 LLG=87 PAK=2 LLG=87)
Text(value = RFZ=3.9 TFZ=8.2 +TNCS PAK=2 LLG=83 LLG=87 PAK=2 LLG=87)
 element 0: RFZ=3.9 TFZ=8.5 +TNCS PAK=2 LLG=84 LLG=87 PAK=2 LLG=87 different from RFZ=3.9 TFZ=8.2 +TNCS PAK=2 LLG=83 LLG=87 PAK=2 LLG=87
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = 6.748)
Bfactor(value = 6.748)
Bfactor(value = 6.748)
Bfactor(value = 6.748)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 274.08, 60.20, 61.19 ),
    translation = ( -0.60129, -0.49911, -0.39721 )
    )
,
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 86.08, 121.90, 240.68 ),
    translation = ( -1.10751, 0.38013, -0.11481 )
    )

)
Solution(
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 93.93, 58.13, 60.75 ),
    translation = ( 0.60671, 0.38039, -0.38582 )
    )
,
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 265.93, 119.73, 241.25 ),
    translation = ( 0.10071, -0.49896, -0.10191 )
    )

)
 element 0: Non-matching peaks

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

ERROR: incorrect results

Test 20: tst_tncs_gideon - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 87.08)
LLGScore(value = 86.90)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 47.905)
CellAxis(value = 95.538)
CellAxis(value = 89.842)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 47.900)
CellAxis(value = 95.540)
CellAxis(value = 89.840)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.9 TFZ=8.5 +TNCS PAK=2 LLG=84 LLG=87 PAK=2 LLG=87)
Text(value = RFZ=3.9 TFZ=8.2 +TNCS PAK=2 LLG=83 LLG=87 PAK=2 LLG=87)
 element 0: RFZ=3.9 TFZ=8.5 +TNCS PAK=2 LLG=84 LLG=87 PAK=2 LLG=87 different from RFZ=3.9 TFZ=8.2 +TNCS PAK=2 LLG=83 LLG=87 PAK=2 LLG=87
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = 6.748)
Bfactor(value = 6.748)
Bfactor(value = 6.748)
Bfactor(value = 6.748)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 274.08, 60.20, 61.19 ),
    translation = ( -0.60129, -0.49911, -0.39721 )
    )
,
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 86.08, 121.90, 240.68 ),
    translation = ( -1.10751, 0.38013, -0.11481 )
    )

)
Solution(
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 93.93, 58.13, 60.75 ),
    translation = ( 0.60671, 0.38039, -0.38582 )
    )
,
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 265.94, 119.73, 241.25 ),
    translation = ( 0.10071, -0.49896, -0.10191 )
    )

)
 element 0: Non-matching peaks

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 1.549)
VRMS(value = 1.547)
 OK
VRMS_ENSEMBLE
Text(value = 2c1g_trim)
Text(value = 2c1g_trim)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests

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ERROR: incorrect results

Test 21: tst_auto_overlap_shift - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 689.87)
LLGScore(value = 689.15)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_ENSEMBLE
Text(value = overlapshift)
Text(value = overlapshift)
 OK
VRMS_RMS
VRMS(value = 0.530)
VRMS(value = 0.530)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=690 TFZ==26.4)
Text(value = RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=689 TFZ==26.2)
 element 0: RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=690 TFZ==26.4 different from RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=689 TFZ==26.2
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = overlapshift,
    rotation = ( 215.53, 91.95, 270.06 ),
    translation = ( -0.26279, 0.15305, 0.15141 )
    )
,
  Molecule(
    ensemble = overlapshift,
    rotation = ( 107.33, 90.43, 271.03 ),
    translation = ( -0.59480, 0.41261, -0.09687 )
    )

)
Solution(
  Molecule(
    ensemble = overlapshift,
    rotation = ( 215.53, 91.95, 270.06 ),
    translation = ( -0.26276, 0.15304, 0.15136 )
    )
,
  Molecule(
    ensemble = overlapshift,
    rotation = ( 107.39, 90.67, 270.80 ),
    translation = ( -0.59519, 0.41272, -0.09703 )
    )

)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 1, unknowns: 0, disabled: 0 sections, 0 tests

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ERROR: incorrect results

Test 22: tst_auto_overlap_shift - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 689.87)
LLGScore(value = 689.20)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=690 TFZ==26.4)
Text(value = RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=689 TFZ==26.2)
 element 0: RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=690 TFZ==26.4 different from RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=689 TFZ==26.2
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = overlapshift,
    rotation = ( 215.53, 91.95, 270.06 ),
    translation = ( -0.26279, 0.15305, 0.15141 )
    )
,
  Molecule(
    ensemble = overlapshift,
    rotation = ( 107.33, 90.43, 271.03 ),
    translation = ( -0.59480, 0.41261, -0.09687 )
    )

)
Solution(
  Molecule(
    ensemble = overlapshift,
    rotation = ( 215.53, 91.95, 270.06 ),
    translation = ( -0.26276, 0.15304, 0.15136 )
    )
,
  Molecule(
    ensemble = overlapshift,
    rotation = ( 107.39, 90.67, 270.80 ),
    translation = ( -0.59519, 0.41272, -0.09703 )
    )

)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.530)
VRMS(value = 0.527)
 OK
VRMS_ENSEMBLE
Text(value = overlapshift)
Text(value = overlapshift)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 1, unknowns: 0, disabled: 0 sections, 0 tests

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ERROR: incorrect results

Test 23: tst_auto_ed_toxd - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 68.38)
LLGScore(value = 68.38)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_ENSEMBLE
Text(value = toxd_ed)
Text(value = toxd_ed)
 OK
VRMS_RMS
VRMS(value = 0.804)
VRMS(value = 0.804)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=5.3 TFZ=6.7 PAK=0 LLG=68 TFZ==6.4 LLG=68 TFZ==6.4 PAK=0 LLG=68 TFZ==6.4)
Text(value = RFZ=5.3 TFZ=6.7 PAK=0 LLG=68 TFZ==6.4 LLG=68 TFZ==6.4 PAK=0 LLG=68 TFZ==6.4)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = 0.100)
Bfactor(value = 0.100)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 22.28, 0.98, 337.17 ),
    translation = ( -0.00277, -0.00275, 0.01351 )
    )

)
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 22.30, 0.98, 337.16 ),
    translation = ( -0.00277, -0.00276, 0.01349 )
    )

)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 24: tst_auto_ed_toxd - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 68.38)
LLGScore(value = 68.40)
 OK

Back to comparisons

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=5.3 TFZ=6.7 PAK=0 LLG=68 TFZ==6.4 LLG=68 TFZ==6.4 PAK=0 LLG=68 TFZ==6.4)
Text(value = RFZ=5.3 TFZ=6.7 PAK=0 LLG=68 TFZ==6.4 LLG=68 TFZ==6.4 PAK=0 LLG=68 TFZ==6.4)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = 0.100)
Bfactor(value = 0.100)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 22.28, 0.98, 337.17 ),
    translation = ( -0.00277, -0.00275, 0.01351 )
    )

)
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 22.30, 0.98, 337.16 ),
    translation = ( -0.00277, -0.00276, 0.01349 )
    )

)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.804)
VRMS(value = 0.804)
 OK
VRMS_ENSEMBLE
Text(value = toxd_ed)
Text(value = toxd_ed)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 25: tst_auto_overlap - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 607.38)
LLGScore(value = 607.42)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_ENSEMBLE
Text(value = overlap)
Text(value = overlap)
 OK
VRMS_RMS
VRMS(value = 0.592)
VRMS(value = 0.592)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=8.1 TFZ=12.0 PAK=0 LLG=230 TFZ==16.0 RFZ=3.7 TFZ=20.6 PAK=1 LLG=477 TFZ==19.5 LLG=607 TFZ==23.1 PAK=1 LLG=607 TFZ==23.9)
Text(value = RFZ=8.1 TFZ=12.0 PAK=0 LLG=230 TFZ==16.0 RFZ=3.7 TFZ=20.6 PAK=1 LLG=477 TFZ==19.5 LLG=607 TFZ==23.1 PAK=1 LLG=607 TFZ==23.9)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = overlap,
    rotation = ( 35.50, 88.08, 270.02 ),
    translation = ( 0.06768, 0.18001, 0.36751 )
    )
,
  Molecule(
    ensemble = overlap,
    rotation = ( 287.32, 90.78, 269.52 ),
    translation = ( 0.00086, 0.49985, 0.12103 )
    )

)
Solution(
  Molecule(
    ensemble = overlap,
    rotation = ( 35.50, 88.07, 270.00 ),
    translation = ( 0.06768, 0.18001, 0.36750 )
    )
,
  Molecule(
    ensemble = overlap,
    rotation = ( 287.34, 90.77, 269.54 ),
    translation = ( 0.00084, 0.49987, 0.12096 )
    )

)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 26: tst_auto_overlap - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 607.38)
LLGScore(value = 607.40)
 OK

Back to comparisons

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=8.1 TFZ=12.0 PAK=0 LLG=230 TFZ==16.0 RFZ=3.7 TFZ=20.6 PAK=1 LLG=477 TFZ==19.5 LLG=607 TFZ==23.1 PAK=1 LLG=607 TFZ==23.9)
Text(value = RFZ=8.1 TFZ=12.0 PAK=0 LLG=230 TFZ==16.0 RFZ=3.7 TFZ=20.6 PAK=1 LLG=477 TFZ==19.5 LLG=607 TFZ==23.1 PAK=1 LLG=607 TFZ==23.9)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = overlap,
    rotation = ( 35.50, 88.08, 270.02 ),
    translation = ( 0.06768, 0.18001, 0.36751 )
    )
,
  Molecule(
    ensemble = overlap,
    rotation = ( 287.32, 90.78, 269.52 ),
    translation = ( 0.00086, 0.49985, 0.12103 )
    )

)
Solution(
  Molecule(
    ensemble = overlap,
    rotation = ( 35.50, 88.07, 270.00 ),
    translation = ( 0.06768, 0.18001, 0.36750 )
    )
,
  Molecule(
    ensemble = overlap,
    rotation = ( 287.34, 90.77, 269.54 ),
    translation = ( 0.00084, 0.49987, 0.12096 )
    )

)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.592)
VRMS(value = 0.589)
 OK
VRMS_ENSEMBLE
Text(value = overlap)
Text(value = overlap)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 27: tst_btf_toxd - python

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

translation_function

Name Previous version This version Status
SOLUTION_Z_SCORES
ZScore(value = 6.6454)
ZScore(value = 6.5858)
ZScore(value = 6.6454)
ZScore(value = 6.5858)
 OK
SOLUTION_SCORES
TFScore(value = 18.776)
TFScore(value = 17.745)
TFScore(value = 18.776)
TFScore(value = 17.745)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=6.6)
Text(value = RFZ=3.7 TFZ=6.6)
Text(value = RFZ=3.7 TFZ=6.6)
Text(value = RFZ=3.7 TFZ=6.6)
 OK
SOLUTION_COUNT Integer(value = 2) Integer(value = 2) OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.17589, 0.47886 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.16397, 0.00000 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.17589, 0.47886 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.16397, 0.00000 )
    )

)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 28: tst_btf_toxd - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

translation_function

Name Previous version This version Status
SOLUTION_Z_SCORES
ZScore(value = 6.6454)
ZScore(value = 6.5858)
ZScore(value = 6.6500)
ZScore(value = 6.5900)
 OK
SOLUTION_SCORES
TFScore(value = 18.776)
TFScore(value = 17.745)
TFScore(value = 18.780)
TFScore(value = 17.740)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=6.6)
Text(value = RFZ=3.7 TFZ=6.6)
Text(value = RFZ=3.7 TFZ=6.6)
Text(value = RFZ=3.7 TFZ=6.6)
 OK
SOLUTION_COUNT Integer(value = 2) Integer(value = 2) OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.17589, 0.47886 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.16397, 0.00000 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.17589, 0.47886 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.16397, 0.00000 )
    )

)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 29: tstl_auto_glykos - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 283.62)
LLGScore(value = 283.57)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_ENSEMBLE
Text(value = helix_pdb)
Text(value = helix_pdb)
 OK
VRMS_RMS
VRMS(value = 0.447)
VRMS(value = 0.447)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 92.344)
CellAxis(value = 23.827)
CellAxis(value = 63.525)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
CellAxis(value = 92.344)
CellAxis(value = 23.827)
CellAxis(value = 63.525)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=4.7 TFZ=3.8 PAK=0 LLG=59 RFZ=3.3 TFZ=7.0 PAK=0 LLG=109 TFZ==6.9 RFZ=3.7 TFZ=8.2 PAK=0 LLG=182 TFZ==8.9 (& TFZ==9.3) LLG+=(183 & 272) LLG=284 TFZ==12.0 PAK=1 LLG=284 TFZ==10.8 PAK=1 LLG=284 TFZ==10.8)
Text(value = RFZ=4.7 TFZ=3.8 PAK=0 LLG=59 RFZ=3.3 TFZ=7.0 PAK=0 LLG=109 TFZ==6.9 RFZ=3.7 TFZ=8.2 PAK=0 LLG=182 TFZ==8.9 (& TFZ==9.3) LLG+=(183 & 272) LLG=284 TFZ==12.0 PAK=1 LLG=284 TFZ==10.8 PAK=1 LLG=284 TFZ==10.8)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = -3.166)
Bfactor(value = -2.514)
Bfactor(value = 4.580)
Bfactor(value = 0.918)
Bfactor(value = -3.162)
Bfactor(value = -2.511)
Bfactor(value = 4.586)
Bfactor(value = 0.923)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 44.68, 31.54, 180.68 ),
    translation = ( -0.20553, 0.02666, -0.07710 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 334.04, 59.34, 151.16 ),
    translation = ( -0.23957, 0.17591, 0.01958 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 271.40, 24.09, 170.45 ),
    translation = ( -0.23061, -0.52437, -0.42385 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 49.18, 125.62, 315.98 ),
    translation = ( 0.17777, 0.31921, 0.56650 )
    )

)
Solution(
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 44.67, 31.56, 180.67 ),
    translation = ( -0.20553, 0.02638, -0.07714 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 334.03, 59.35, 151.16 ),
    translation = ( -0.23958, 0.17596, 0.01959 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 271.39, 24.09, 170.46 ),
    translation = ( -0.23059, -0.52430, -0.42385 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 49.17, 125.61, 315.99 ),
    translation = ( 0.17778, 0.31914, 0.56651 )
    )

)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 30: tstl_auto_glykos - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 283.62)
LLGScore(value = 283.60)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 92.344)
CellAxis(value = 23.827)
CellAxis(value = 63.525)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
CellAxis(value = 92.340)
CellAxis(value = 23.830)
CellAxis(value = 63.530)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=4.7 TFZ=3.8 PAK=0 LLG=59 RFZ=3.3 TFZ=7.0 PAK=0 LLG=109 TFZ==6.9 RFZ=3.7 TFZ=8.2 PAK=0 LLG=182 TFZ==8.9 (& TFZ==9.3) LLG+=(183 & 272) LLG=284 TFZ==12.0 PAK=1 LLG=284 TFZ==10.8 PAK=1 LLG=284 TFZ==10.8)
Text(value = RFZ=4.7 TFZ=3.8 PAK=0 LLG=59 RFZ=3.3 TFZ=7.0 PAK=0 LLG=109 TFZ==6.9 RFZ=3.7 TFZ=8.2 PAK=0 LLG=182 TFZ==8.9 (& TFZ==9.3) LLG+=(183 & 272) LLG=284 TFZ==12.0 PAK=1 LLG=284 TFZ==10.8 PAK=1 LLG=284 TFZ==10.8)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
BFACTOR
Bfactor(value = -3.166)
Bfactor(value = -2.514)
Bfactor(value = 4.580)
Bfactor(value = 0.918)
Bfactor(value = -3.162)
Bfactor(value = -2.511)
Bfactor(value = 4.586)
Bfactor(value = 0.923)
 OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 44.68, 31.54, 180.68 ),
    translation = ( -0.20553, 0.02666, -0.07710 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 334.04, 59.34, 151.16 ),
    translation = ( -0.23957, 0.17591, 0.01958 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 271.40, 24.09, 170.45 ),
    translation = ( -0.23061, -0.52437, -0.42385 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 49.18, 125.62, 315.98 ),
    translation = ( 0.17777, 0.31921, 0.56650 )
    )

)
Solution(
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 44.67, 31.56, 180.67 ),
    translation = ( -0.20553, 0.02638, -0.07714 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 334.03, 59.35, 151.16 ),
    translation = ( -0.23958, 0.17596, 0.01959 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 271.39, 24.09, 170.46 ),
    translation = ( -0.23059, -0.52430, -0.42385 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 49.17, 125.61, 315.99 ),
    translation = ( 0.17778, 0.31914, 0.56651 )
    )

)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.447)
VRMS(value = 0.447)
 OK
VRMS_ENSEMBLE
Text(value = helix_pdb)
Text(value = helix_pdb)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 31: tstl_auto_polyala_helix - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)

Sections:

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 39.80)
LLGScore(value = 38.99)
LLGScore(value = 38.95)
LLGScore(value = 38.59)
LLGScore(value = 38.51)
LLGScore(value = 36.98)
LLGScore(value = 36.81)
LLGScore(value = 36.68)
LLGScore(value = 36.30)
LLGScore(value = 40.48)
LLGScore(value = 40.46)
LLGScore(value = 39.56)
LLGScore(value = 39.36)
LLGScore(value = 39.18)
LLGScore(value = 38.87)
LLGScore(value = 37.93)
LLGScore(value = 36.98)
LLGScore(value = 36.81)
 element 1: 38.9900904102 outside tolerance (1.0) of 40.4615280909

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vrms_refinement

Name Previous version This version Status
VRMS_ENSEMBLE
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
 OK
VRMS_RMS
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
 OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 92.344)
CellAxis(value = 23.827)
CellAxis(value = 63.525)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
CellAxis(value = 92.344)
CellAxis(value = 23.827)
CellAxis(value = 63.525)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=4.1 TFZ=3.7 PAK=0 LLG=31 TFZ==4.5 LLG=40 TFZ==4.4 PAK=0 LLG=40 TFZ==4.4)
Text(value = RFZ=4.3 TFZ=4.0 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.2 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.1 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=3.8 TFZ=3.9 PAK=0 LLG=28 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.1 TFZ=3.5 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37)
Text(value = RFZ=3.8 TFZ=4.6 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37)
Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=28 LLG=37 PAK=0 LLG=37)
Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=30 LLG=36 PAK=0 LLG=36)
Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=30 LLG=36 PAK=0 LLG=40 TFZ==4.9)
Text(value = RFZ=4.1 TFZ=3.7 PAK=0 LLG=31 TFZ==4.5 LLG=40 TFZ==4.4 PAK=0 LLG=40)
Text(value = RFZ=3.8 TFZ=3.9 PAK=0 LLG=28 LLG=39 PAK=0 LLG=40)
Text(value = RFZ=4.2 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.3 TFZ=4.0 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.1 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=28 LLG=37 PAK=0 LLG=38)
Text(value = RFZ=4.1 TFZ=3.5 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37)
Text(value = RFZ=3.8 TFZ=4.6 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37)
 element 0: RFZ=4.1 TFZ=3.7 PAK=0 LLG=31 TFZ==4.5 LLG=40 TFZ==4.4 PAK=0 LLG=40 TFZ==4.4 different from RFZ=4.3 TFZ=3.0 PAK=0 LLG=30 LLG=36 PAK=0 LLG=40 TFZ==4.9
SOLUTION_COUNT Integer(value = 9) Integer(value = 9) OK
BFACTOR
Bfactor(value = -11.613)
Bfactor(value = -13.044)
Bfactor(value = -12.932)
Bfactor(value = -12.621)
Bfactor(value = -12.506)
Bfactor(value = -11.666)
Bfactor(value = -11.575)
Bfactor(value = -11.250)
Bfactor(value = -7.311)
Bfactor(value = -14.112)
Bfactor(value = -13.181)
Bfactor(value = -14.052)
Bfactor(value = -13.345)
Bfactor(value = -13.234)
Bfactor(value = -13.055)
Bfactor(value = -12.340)
Bfactor(value = -12.000)
Bfactor(value = -11.575)
 element 8: element 0: -7.31059231416 outside tolerance (3.0) of -11.575442834
SOLUTIONS
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 30.13, 11.26, 121.46 ),
    translation = ( 0.14159, -0.00121, -0.21319 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 331.26, 13.27, 89.87 ),
    translation = ( 0.14138, 0.00426, -0.17723 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 334.25, 11.43, 89.88 ),
    translation = ( -0.06090, 0.00740, 0.27093 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 333.81, 11.51, 80.28 ),
    translation = ( -0.09271, -0.00645, 0.21055 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 324.90, 11.78, 22.69 ),
    translation = ( -0.04347, 0.01267, -0.20011 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 29.78, 11.61, 118.73 ),
    translation = ( 0.04179, -0.00220, -0.15758 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 332.93, 10.70, 279.70 ),
    translation = ( -0.06075, -0.00274, 0.26906 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 329.98, 11.67, 82.40 ),
    translation = ( 0.20683, 0.00036, 0.20086 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 335.45, 12.13, 111.30 ),
    translation = ( -0.02974, -0.00711, -0.16941 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 331.37, 11.51, 114.88 ),
    translation = ( -0.02808, -0.00324, -0.16974 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 30.85, 11.10, 119.16 ),
    translation = ( 0.14196, -0.00159, -0.21447 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 323.98, 12.24, 23.39 ),
    translation = ( -0.04407, 0.01604, -0.20002 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 334.92, 11.48, 89.07 ),
    translation = ( -0.06099, 0.00661, 0.27122 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 331.64, 13.23, 90.47 ),
    translation = ( 0.14159, 0.00347, -0.17703 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 332.98, 11.54, 81.20 ),
    translation = ( -0.09264, -0.00516, 0.21005 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 329.42, 11.62, 81.47 ),
    translation = ( 0.20647, 0.00099, 0.20035 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 29.62, 11.66, 119.11 ),
    translation = ( 0.04157, -0.00216, -0.15777 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 332.94, 10.70, 279.69 ),
    translation = ( -0.06077, -0.00273, 0.26904 )
    )

)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 3, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

ERROR: incorrect results

Test 32: tstl_auto_polyala_helix - script

ERROR

Jump to output, traceback or message

Output:

Temporary folder: /tmp/tmpLNCMsL
# Running test using phaser executable #
Selecting phaser executable...
Selected: "/home/phaserbuilder/PhaserNightlyBuild/Current/build/bin/phenix.phaser"
Input:
MODE MR_AUTO
JOBS 7
HKLIN "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/A31P_3A.mtz"
LABIN F=FP SIGF=SIGFP
COMPOSITION PROTEIN MW 12212 NUM 1
ENSEMBLE helix_pdb PDBFILE "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/helix.pdb" RMS 0.5

ENSEMBLE helix_ala HELIX 14 RMS 1.0

SEARCH ENSEMBLE helix_ala NUM 1
ROOT /tmp/tmpLNCMsL/PHASER
Executing input...





##########################################################################################
##########################################################################################
##########################################################################################
### CCP4 PROGRAM SUITE: Phaser                                                   2.8.3 ###
##########################################################################################
User:         (unknown)
Run time:     Mon Jun 28 00:36:10 2021
Version:      2.8.3
Release Date: Mon Jun 28 00:09:48 2021 (git 7536, 51b7bd7... )

If you use this software please cite:
$TEXT:Reference1: $$ $$
"Phaser Crystallographic Software"
A.J. McCoy, R.W. Grosse-Kunstleve, P.D. Adams, M.D. Winn, L.C. Storoni & R.J. Read
J. Appl. Cryst. (2007). 40, 658-674
PDF

$$




******************************************************************************************
*** Phaser Module: PREPROCESSOR                                                  2.8.3 ***
******************************************************************************************

$TEXT:Script: $$ Baubles Markup $$
MODE MR_AUTO
JOBS 7
HKLIN "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/A31P_3A.mtz"
LABIN F=FP SIGF=SIGFP
COMPOSITION PROTEIN MW 12212 NUM 1
ENSEMBLE helix_pdb PDBFILE &
"/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/helix.pdb" RMS 0.5
ENSEMBLE helix_ala HELIX 14 RMS 1.0
SEARCH ENSEMBLE helix_ala NUM 1
ROOT /tmp/tmpLNCMsL/PHASER

$$
CPU Time: 0 days 0 hrs 0 mins 0.00 secs (      0.00 secs)
Finished: Mon Jun 28 00:36:10 2021

******************************************************************************************
*** Phaser Module: READ DATA FROM MTZ FILE                                       2.8.3 ***
******************************************************************************************

   Read from Mtz File
   ------------------
   Data read from mtz file:
   /home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/A31P_3A.mtz
   Space-Group Name (Hall Symbol): C 1 2 1 ( C 2y)
   Space-Group Number: 5
   Unit Cell:   92.34   23.83   63.53   90.00  130.24   90.00
   Column Labels Selected: FP SIGFP
   Resolution on Mtz file:  2.92 48.49
   Resolution Selected:     2.92 48.49
   Number of Reflections in Selected Resolution Range: 2447

CPU Time: 0 days 0 hrs 0 mins 0.00 secs (      0.00 secs)
Finished: Mon Jun 28 00:36:10 2021

******************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT                               2.8.3 ***
******************************************************************************************

** Steps:
**    Cell Content Analysis
**    Anisotropy correction
**    Translational NCS correction
**    Rotation Function
**    Translation Function
**    Packing
**    Refinement
**    Final Refinement (if data higher resolution than search resolution)
** Number of search ensembles = 1
** Search Method: FAST
** Input Search Order:
**    #1   helix_ala  
** Automatic (best predicted) search order WILL be used

CPU Time: 0 days 0 hrs 0 mins 0.02 secs (      0.02 secs)
Finished: Mon Jun 28 00:36:10 2021

******************************************************************************************
*** Phaser Module: CELL CONTENT ANALYSIS                                         2.8.3 ***
******************************************************************************************

   Space-Group Name (Hall Symbol): C 1 2 1 ( C 2y)
   Space-Group Number: 5
   Unit Cell:   92.34   23.83   63.52   90.00  130.24   90.00


--------------------
SPACE GROUP ANALYSIS
--------------------

   Input Space Group: C 1 2 1

   (a) Space groups derived by translation (screw) symmetry
   --------------------------------------------------------
   Z   Space Group    Hall Symbol
   ----
   4   C 1 2 1        C 2y
   ----

   (b) Subgroups of space group for perfect twinning expansions
   ------------------------------------------------------------
   R: Reindexing operation required (*)
   Only subgroups related by rotational symmetry are reported
   Z   Space Group   R Hall Symbol
   ----
   2   C 1           * P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)
   ---
   4   C 1 2 1         C 2y
   ----


   Composition is of type: PROTEIN
   MW to which Matthews applies: 12212
   Resolution for Matthews calculation:  2.92

   Z       MW         VM    % solvent  rel. freq.
   1       12212      2.18  43.69      1.000       <== most probable

   Z is the number of multiples of the total composition
   In most cases the most probable Z value should be 1
   If it is not 1, you may need to consider other compositions


   Histogram of relative frequencies of VM values
   ----------------------------------------------
   Frequency of most common VM value normalized to 1
   VM values plotted in increments of 1/VM (0.02)

        <--- relative frequency --->
        0.0  0.1  0.2  0.3  0.4  0.5  0.6  0.7  0.8  0.9  1.0  
        |    |    |    |    |    |    |    |    |    |    |    
   10.00 -
    8.33 -
    7.14 -
    6.25 -
    5.56 -
    5.00 -
    4.55 -
    4.17 --
    3.85 ----
    3.57 ------
    3.33 ---------
    3.12 --------------
    2.94 --------------------
    2.78 ---------------------------
    2.63 -----------------------------------
    2.50 ------------------------------------------
    2.38 ------------------------------------------------
    2.27 --------------------------------------------------
    2.17 ************************************************ (COMPOSITION*1)
    2.08 -----------------------------------------
    2.00 ------------------------------
    1.92 -------------------
    1.85 ----------
    1.79 -----
    1.72 --
    1.67 -
    1.61 -
    1.56 -
    1.52 -
    1.47 -
    1.43 -
    1.39 -
    1.35 -
    1.32 -
    1.28 -
    1.25 -

$TABLE : Cell Content Analysis:
$SCATTER 
:N*Composition vs Probability:0|2x0|1:1,2: 
$$
N*Composition Probability
$$ loggraph $$
1 0.950481
$$


   Most probable VM for resolution = 2.27165
   Most probable MW of protein in asu for resolution = 11741.8

CPU Time: 0 days 0 hrs 0 mins 0.05 secs (      0.05 secs)
Finished: Mon Jun 28 00:36:10 2021

******************************************************************************************
*** Phaser Module: ANISOTROPY CORRECTION                                         2.8.3 ***
******************************************************************************************


------------------------------
DATA FOR ANISOTROPY CORRECTION
------------------------------

   Resolution of All Data (Number):        2.92  48.49 (2447)
   Resolution of Selected Data (Number):   2.92  48.49 (2447)

   Outlier Rejection
   -----------------
   No reflections are outliers

---------------------
ANISOTROPY CORRECTION
---------------------

   Protocol cycle #1 of 3
   Refinement protocol for this macrocycle:
   BIN SCALES: REFINE
   ANISOTROPY: REFINE
   SOLVENT K:  FIX
   SOLVENT B:  FIX

   Protocol cycle #2 of 3
   Refinement protocol for this macrocycle:
   BIN SCALES: REFINE
   ANISOTROPY: REFINE
   SOLVENT K:  FIX
   SOLVENT B:  FIX

   Protocol cycle #3 of 3
   Refinement protocol for this macrocycle:
   BIN SCALES: REFINE
   ANISOTROPY: REFINE
   SOLVENT K:  FIX
   SOLVENT B:  FIX

   Outlier Rejection
   -----------------
   No reflections are outliers

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 4 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
      -27082.176            -27056.084                26.092

   Principal components of anisotropic part of B affecting observed amplitudes:
     eigenB (A^2)     direction cosines (orthogonal coordinates)
         7.693              0.0000   1.0000   0.0000
        -0.538              0.0621   0.0000   0.9981
        -7.155              0.9981   0.0000  -0.0621
   Anisotropic deltaB (i.e. range of principal components):  14.848

   Outlier Rejection
   -----------------
   No reflections are outliers

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 1 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
      -27056.084            -27056.084                 0.000

   Principal components of anisotropic part of B affecting observed amplitudes:
     eigenB (A^2)     direction cosines (orthogonal coordinates)
         7.693              0.0000   1.0000   0.0000
        -0.538              0.0621   0.0000   0.9981
        -7.155              0.9981   0.0000  -0.0621
   Anisotropic deltaB (i.e. range of principal components):  14.848

   Outlier Rejection
   -----------------
   No reflections are outliers

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 1 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
      -27056.084            -27056.084                 0.000

   Principal components of anisotropic part of B affecting observed amplitudes:
     eigenB (A^2)     direction cosines (orthogonal coordinates)
         7.693              0.0000   1.0000   0.0000
        -0.538              0.0621   0.0000   0.9981
        -7.155              0.9981   0.0000  -0.0621
   Anisotropic deltaB (i.e. range of principal components):  14.848

   Outlier Rejection
   -----------------
   No reflections are outliers


   Refined Anisotropy Parameters
   -----------------------------
   Principal components of anisotropic part of B affecting observed amplitudes:
     eigenB (A^2)     direction cosines (orthogonal coordinates)
         7.693              0.0000   1.0000   0.0000
        -0.538              0.0621   0.0000   0.9981
        -7.155              0.9981   0.0000  -0.0621
   Anisotropic deltaB (i.e. range of principal components):  14.848


--------------
ABSOLUTE SCALE
--------------

   Scale factor to put input Fs on absolute scale
   Wilson Scale:    1.86854
   Wilson B-factor: 34.8175

--------------------------------
DATA AFTER ANISOTROPY CORRECTION
--------------------------------


   Resolution of All Data (Number):        2.92  48.49 (2447)
   Resolution of Selected Data (Number):   2.92  48.49 (2447)


   Outlier Rejection
   -----------------
   No reflections are outliers


------------
OUTPUT FILES
------------

   No files output

CPU Time: 0 days 0 hrs 0 mins 0.08 secs (      0.08 secs)
Finished: Mon Jun 28 00:36:10 2021

******************************************************************************************
*** Phaser Module: TRANSLATIONAL NON-CRYSTALLOGRAPHIC SYMMETRY                   2.8.3 ***
******************************************************************************************


   Unit Cell:   92.34   23.83   63.53   90.00  130.24   90.00

---------------------
MAXIMUM NMOL ANALYSIS
---------------------

   Stoichiometry of search components:
      "helix_ala"

   Molecular weight of components:  995.106
   Volume of asymmetric unit:       26673.3
   Packing to solvent content:      20%
   Maximum automatic NMOL number:   17

-------------------------------------
DATA FOR TRANSLATIONAL NCS CORRECTION
-------------------------------------


   Resolution of All Data (Number):        2.92  48.49 (2447)
   Resolution of Selected Data (Number):   2.92  48.49 (2447)


   Outlier Rejection
   -----------------
   No reflections are outliers

   Weighted Intensity Moments for Data
   -----------------------------------
   Inverse variance-weighted 2nd Moment = /^2 == /^2
                        Untwinned   Perfect Twin
   2nd Moment  Centric:    3.0          2.0
   2nd Moment Acentric:    2.0          1.5
                               Measured
   2nd Moment  Centric:             4.01
   2nd Moment Acentric:             2.55

   Resolution for Twin Analysis (85% I/SIGI > 3):  3.57A (HiRes= 2.92A)

$TABLE : Intensity distribution for Data:
$GRAPHS 
:Cumulative intensity distribution (acentric and centric):N:1,2,3,4,5,6: 
$$
Z ACent_theor ACent_twin ACent_obser Cent_theor Cent_obser
$$ loggraph $$
0 0 0 0 0 0 
0.04 0.0392106 0.0030343 0.0549954 0.158519 0.176471 
0.08 0.0768837 0.0115132 0.0934922 0.222703 0.261029 
0.12 0.11308 0.0245815 0.137489 0.270966 0.3125 
0.16 0.147856 0.0414833 0.170486 0.310843 0.356618 
0.2 0.181269 0.0615519 0.212649 0.345279 0.386029 
0.24 0.213372 0.0842006 0.246563 0.375794 0.415441 
0.28 0.244216 0.108914 0.285976 0.403299 0.444853 
0.32 0.273851 0.13524 0.313474 0.428392 0.459559 
0.36 0.302324 0.162786 0.332722 0.451494 0.474265 
0.4 0.32968 0.191208 0.362053 0.472911 0.496324 
0.44 0.355964 0.220208 0.391384 0.492878 0.514706 
0.48 0.381217 0.24953 0.417049 0.511578 0.555147 
0.52 0.405479 0.278952 0.459212 0.529158 0.558824 
0.56 0.428791 0.308287 0.477544 0.54574 0.573529 
0.6 0.451188 0.337373 0.498625 0.561422 0.588235 
0.64 0.472708 0.366075 0.519707 0.576289 0.602941 
0.68 0.493383 0.394281 0.542621 0.590413 0.628676 
0.72 0.513248 0.421896 0.55912 0.603856 0.636029 
0.76 0.532334 0.448846 0.577452 0.616672 0.643382 
0.8 0.550671 0.475069 0.595784 0.628907 0.654412 
0.84 0.56829 0.500518 0.615949 0.640603 0.665441 
0.88 0.585217 0.525156 0.627864 0.651798 0.665441 
0.92 0.601481 0.548959 0.641613 0.662525 0.672794 
0.96 0.617107 0.571908 0.652612 0.672813 0.683824 
1 0.632121 0.593994 0.667278 0.682689 0.709559 
1.04 0.646545 0.615215 0.681027 0.692179 0.716912 
1.08 0.660404 0.635573 0.692026 0.701302 0.720588 
1.12 0.67372 0.655074 0.710357 0.710082 0.727941 
1.16 0.686514 0.673732 0.72319 0.718534 0.735294 
1.2 0.698806 0.691559 0.731439 0.726678 0.742647 
1.24 0.710616 0.708574 0.740605 0.734529 0.75 
1.28 0.721963 0.724795 0.749771 0.742101 0.757353 
1.32 0.732865 0.740245 0.758937 0.749408 0.779412 
1.36 0.743339 0.754946 0.765353 0.756463 0.783088 
1.4 0.753403 0.768922 0.769936 0.763276 0.794118 
1.44 0.763072 0.782197 0.780935 0.769861 0.797794 
1.48 0.772362 0.794797 0.786434 0.776226 0.801471 
1.52 0.781288 0.806747 0.791934 0.782381 0.801471 
1.56 0.789864 0.818072 0.800183 0.788335 0.805147 
1.6 0.798103 0.828799 0.80385 0.794097 0.808824 
1.64 0.80602 0.838951 0.811182 0.799674 0.816176 
1.68 0.813626 0.848554 0.820348 0.805076 0.819853 
1.72 0.820934 0.857633 0.828598 0.810307 0.823529 
1.76 0.827955 0.866211 0.833181 0.815376 0.827206 
1.8 0.834701 0.874311 0.836847 0.820287 0.830882 
1.84 0.841183 0.881957 0.842346 0.825049 0.830882 
1.88 0.84741 0.889169 0.845096 0.829666 0.834559 
1.92 0.853393 0.895971 0.852429 0.834143 0.838235 
1.96 0.859142 0.902382 0.863428 0.838487 0.841912 
2 0.864665 0.908422 0.864345 0.842701 0.849265 
$$
$TABLE : Weighted second moments for Data:
$GRAPHS 
:Weighted second moments vs resolution (acentric only):AUTO:1,2,3,4: 
$$
1/d^2 ACent_theor ACent_twin ACent_obser
$$ loggraph $$
0.0102 2.00298 1.50298 3.78341 
0.0297 2.00054 1.50054 2.16391 
0.0492 2.00101 1.50101 2.49935 
0.0687 2.00348 1.50348 2.43479 
0.0883 2.00675 1.50675 2.10771 
0.1078 2.03104 1.53104 2.05434 
$$
---------------------
ANISOTROPY CORRECTION
---------------------

   Weighted Intensity Moments after Anisotropy Correction
   ------------------------------------------------------
   Inverse variance-weighted 2nd Moment = /^2 == /^2
                        Untwinned   Perfect Twin
   2nd Moment  Centric:    3.0          2.0
   2nd Moment Acentric:    2.0          1.5
                               Measured
   2nd Moment  Centric:             3.52
   2nd Moment Acentric:             2.54

   Resolution for Twin Analysis (85% I/SIGI > 3):  3.57A (HiRes= 2.92A)

$TABLE : Intensity distribution after Anisotropy Correction:
$GRAPHS 
:Cumulative intensity distribution (acentric and centric):N:1,2,3,4,5,6: 
$$
Z ACent_theor ACent_twin ACent_obser Cent_theor Cent_obser
$$ loggraph $$
0 0 0 0 0 0 
0.04 0.0392106 0.0030343 0.0531622 0.158519 0.180147 
0.08 0.0768837 0.0115132 0.0953254 0.222703 0.275735 
0.12 0.11308 0.0245815 0.133822 0.270966 0.323529 
0.16 0.147856 0.0414833 0.173236 0.310843 0.363971 
0.2 0.181269 0.0615519 0.208983 0.345279 0.389706 
0.24 0.213372 0.0842006 0.242896 0.375794 0.433824 
0.28 0.244216 0.108914 0.278643 0.403299 0.452206 
0.32 0.273851 0.13524 0.312557 0.428392 0.477941 
0.36 0.302324 0.162786 0.335472 0.451494 0.496324 
0.4 0.32968 0.191208 0.358387 0.472911 0.514706 
0.44 0.355964 0.220208 0.39505 0.492878 0.558824 
0.48 0.381217 0.24953 0.425298 0.511578 0.569853 
0.52 0.405479 0.278952 0.456462 0.529158 0.580882 
0.56 0.428791 0.308287 0.479377 0.54574 0.602941 
0.6 0.451188 0.337373 0.501375 0.561422 0.606618 
0.64 0.472708 0.366075 0.522456 0.576289 0.621324 
0.68 0.493383 0.394281 0.541705 0.590413 0.636029 
0.72 0.513248 0.421896 0.560953 0.603856 0.647059 
0.76 0.532334 0.448846 0.579285 0.616672 0.654412 
0.8 0.550671 0.475069 0.598533 0.628907 0.665441 
0.84 0.56829 0.500518 0.612282 0.640603 0.672794 
0.88 0.585217 0.525156 0.622365 0.651798 0.680147 
0.92 0.601481 0.548959 0.63703 0.662525 0.691176 
0.96 0.617107 0.571908 0.652612 0.672813 0.709559 
1 0.632121 0.593994 0.662695 0.682689 0.716912 
1.04 0.646545 0.615215 0.679193 0.692179 0.738971 
1.08 0.660404 0.635573 0.690192 0.701302 0.75 
1.12 0.67372 0.655074 0.705775 0.710082 0.753676 
1.16 0.686514 0.673732 0.71494 0.718534 0.768382 
1.2 0.698806 0.691559 0.722273 0.726678 0.772059 
1.24 0.710616 0.708574 0.735105 0.734529 0.790441 
1.28 0.721963 0.724795 0.749771 0.742101 0.790441 
1.32 0.732865 0.740245 0.754354 0.749408 0.790441 
1.36 0.743339 0.754946 0.762603 0.756463 0.794118 
1.4 0.753403 0.768922 0.771769 0.763276 0.805147 
1.44 0.763072 0.782197 0.779102 0.769861 0.8125 
1.48 0.772362 0.794797 0.791934 0.776226 0.8125 
1.52 0.781288 0.806747 0.79835 0.782381 0.823529 
1.56 0.789864 0.818072 0.802933 0.788335 0.827206 
1.6 0.798103 0.828799 0.807516 0.794097 0.827206 
1.64 0.80602 0.838951 0.813016 0.799674 0.834559 
1.68 0.813626 0.848554 0.816682 0.805076 0.834559 
1.72 0.820934 0.857633 0.824931 0.810307 0.834559 
1.76 0.827955 0.866211 0.830431 0.815376 0.838235 
1.8 0.834701 0.874311 0.835014 0.820287 0.845588 
1.84 0.841183 0.881957 0.84143 0.825049 0.852941 
1.88 0.84741 0.889169 0.849679 0.829666 0.852941 
1.92 0.853393 0.895971 0.857929 0.834143 0.856618 
1.96 0.859142 0.902382 0.861595 0.838487 0.856618 
2 0.864665 0.908422 0.866178 0.842701 0.856618 
$$
$TABLE : Weighted second moments after Anisotropy Correction:
$GRAPHS 
:Weighted second moments vs resolution (acentric only):AUTO:1,2,3,4: 
$$
1/d^2 ACent_theor ACent_twin ACent_obser
$$ loggraph $$
0.0102 2.00309 1.50309 3.78978 
0.0297 2.00052 1.50052 2.09075 
0.0492 2.00106 1.50106 2.65001 
0.0687 2.00333 1.50333 2.32108 
0.0883 2.00663 1.50663 2.06242 
0.1078 2.0287 1.5287 1.96554 
$$
-----------------
TRANSLATIONAL NCS
-----------------

   tNCS vector not set
   Space Group (without translational symmetry):C 1 2 1
   Patterson Symmetry: C 1 2/m 1
   Resolution of All Data (Number):        2.92  48.49 (2447)
   Resolution of Patterson (Number):       5.00   9.98 (443)

   Raw Patterson Peaks Table
   -------------------------
   Sorted by Height
   Height Vector
   100.0%:   FRAC -0.0000 -0.0000 -0.0000   (ORTH   -0.0    0.0   -0.0)

   Patterson Top (All) = 19.77%
      There were 49 peaks

   Patterson Top (Non-origin) = 11.21%
      Patterson Origin Vector Distance = 15
      There were 39 non-origin peaks

   Patterson Top (Cutoff) = 0.00%
      Patterson cutoff = 20%
      There were 0 non-origin peaks over cutoff

   Patterson Top (Large Cell) = 0.00%
      Unit Cell dimension was not smaller than origin Patterson vector distance
      There were 0 non-origin and large cell peaks over cutoff

   Patterson Top (Analysis) = 0.00%
      Peaks within minimum Patterson vector distance of one another were deleted
      There were 0 widely separated non-origin peaks over cutoff

   There were no interesting non-origin Patterson peaks

   No tNCS found in Patterson


--------
TWINNING
--------

   tNCS/Twin Detection Table
   -------------------------
                                 -Second Moments-             --P-values--
                                 Centric Acentric       untwinned  twin frac < 5%
   Theoretical for untwinned      3.00    2.00    
     including measurement error  3.00    2.00    
   Theoretical for perfect twin   2.00    1.50    
   Initial (data as input)        4.01    2.55+/-0.135  1          1         
   After Anisotropy Correction    3.52    2.54+/-0.135  1          1         
   After Anisotropy and tNCS         ---n/a---

   P-value < 0.01 for < 5% twinned is considered worth investigating
   Resolution for Twin Analysis (85% I/SIGI > 3):  3.57A (HiRes= 2.92A)


---------------------------------------
DATA AFTER TRANSLATIONAL NCS CORRECTION
---------------------------------------


   Resolution of All Data (Number):        2.92  48.49 (2447)
   Resolution of Selected Data (Number):   2.92  48.49 (2447)


   Outlier Rejection
   -----------------
   No reflections are outliers

------------
OUTPUT FILES
------------

   No files output


CPU Time: 0 days 0 hrs 0 mins 0.12 secs (      0.12 secs)
Finished: Mon Jun 28 00:36:10 2021

******************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT                               2.8.3 ***
******************************************************************************************

** Z-score test for definite solution is ON
** Z-score test for stopping search is OFF
** Deep search is ON

CPU Time: 0 days 0 hrs 0 mins 0.12 secs (      0.12 secs)
Finished: Mon Jun 28 00:36:10 2021

******************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT                               2.8.3 ***
******************************************************************************************

   Composition Table
   -----------------
   Total Scattering = 39821
   Search occupancy factor = 1 (default)
   Ensemble                       Frac.Scat. (Search Frac.Scat.) 
   helix_ala                           7.77%               7.77%
   helix_pdb                          14.13%              14.13%

** Composition not increased



CPU Time: 0 days 0 hrs 0 mins 0.12 secs (      0.12 secs)
Finished: Mon Jun 28 00:36:10 2021

******************************************************************************************
*** Phaser Module: EXPERIMENTAL ERROR CORRECTION PREPARATION                     2.8.3 ***
******************************************************************************************


-----------------
TRANSLATIONAL NCS
-----------------

   tNCS not present

-----------------------------
EXPERIMENTAL ERROR CORRECTION
-----------------------------

   Calculate Luzzati D factors accounting for observational error...


   Data have been provided as French-Wilson amplitudes


------------
OUTPUT FILES
------------

   No files output


CPU Time: 0 days 0 hrs 0 mins 0.14 secs (      0.14 secs)
Finished: Mon Jun 28 00:36:10 2021

******************************************************************************************
*** Phaser Module: EXPECTED LLG OF ENSEMBLES                                     2.8.3 ***
******************************************************************************************


-----------------
TRANSLATIONAL NCS
-----------------

   tNCS not present


   Resolution of Data (Selected):    2.917 (2.91671)
   Number of Reflections (Selected): 2447 (2447)
   eLLG Target: 225


----------
ENSEMBLING
----------

   Ensemble: helix_ala
   -------------------
   Coordinates from string # 1 helix
      This file contains 1 model
      The input RmsD of model #1 with respect to the real structure is 1.000

   Ensemble: helix_pdb
   -------------------
   PDB file # 1: helix.pdb
      This file contains 1 model
      The input RmsD of model #1 with respect to the real structure is 0.500

   Guide to eLLG values
   ---------------------
   eLLG      Top solution correct?
   <25       -no 
   25-36     -unlikely
   36-49     -possibly
   49-64     -probably
   >64       -yes


-----------------
POLY-ALANINE ELLG
-----------------

   Resolution = 2.91671
   Default RMSD = 0.1 0.2 0.4 0.8 1.6 3.2
   Minimum solvent = 20%
      Maximum number of polyalanine residues = 140 (-full-)
   Alanine residues for eLLG target = 79

   Table of Alanine Residues for eLLG Target
   -----------------------------------------
                  ---RMSD--- 
   eLLG-target |  0.10  0.20  0.40  0.80  1.60  3.20 
           225 |    79    81    91   137 -full--full-
           196 |    74    76    85   128 -full--full-
           169 |    69    71    79   119 -full--full-
           144 |    63    65    73   110 -full--full-
           121 |    58    60    67   100 -full--full-
           100 |    53    54    61    91 -full--full-
            81 |    47    49    54    82 -full--full-
            64 |    42    43    48    73 -full--full-
            49 |    37    38    42    64 -full--full-
            36 |    31    32    36    55 -full--full-
            25 |    26    27    30    45   136 -full-
            16 |    21    21    24    36   108 -full-
             9 |    15    16    18    27    81 -full-
             4 |    10    10    12    18    54 -full-
             1 |     5     5     6     9    27 -full-

--------------
MONOMERIC ELLG
--------------

   Expected LLG (eLLG)
   -------------------
   eLLG: eLLG of ensemble alone
       eLLG   RMSD frac-scat  Ensemble
    1.31579  1.000   0.07770  helix_ala

   Resolution for eLLG target
   --------------------------
   eLLG-reso: Resolution to achieve target eLLG (225)
     eLLG-reso  Ensemble
   > 2.92(all)  helix_ala

   Resolution for eLLG target: data collection
   -------------------------------------------
   eLLG-reso: Resolution to achieve target eLLG (225) with perfect data
     eLLG-reso  Ensemble
        >1.2A   helix_ala


------------------------------------------------------------------------------------------
Advisory: 
eLLG indicates that placement of a single copy of ensemble "helix_ala" will be very
difficult
------------------------------------------------------------------------------------------


   Expected LLG (eLLG): Chains
   ---------------------------
   eLLG: eLLG of chain alone
       eLLG   RMSD frac-scat chain  Ensemble
    1.31579  1.000   0.07770  " A"  helix_ala

   Resolution for eLLG target: Chains
   ----------------------------------
   eLLG-reso: Resolution to achieve target eLLG (225)
     eLLG-reso chain  Ensemble
   > 2.92(all)  " A"  helix_ala

--------------------
HOMO-OLIGOMERIC ELLG
--------------------

   Number of copies for eLLG target
   --------------------------------
   eLLG-target   RMSD frac-scat-known frac-scat   num-copies  Ensemble
           225  1.000         0.85468   0.93238           12  helix_ala

CPU Time: 0 days 0 hrs 0 mins 0.17 secs (      0.17 secs)
Finished: Mon Jun 28 00:36:10 2021

******************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT                               2.8.3 ***
******************************************************************************************

** Search Order (next search *) (placed +):
**    #1   helix_ala *

CPU Time: 0 days 0 hrs 0 mins 0.17 secs (      0.17 secs)
Finished: Mon Jun 28 00:36:10 2021

******************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT ROTATION FUNCTION                       2.8.3 ***
******************************************************************************************


-----------------
TRANSLATIONAL NCS
-----------------

   tNCS not present

--------------------------
DATA FOR ROTATION FUNCTION
--------------------------


   High resolution limit unaltered by RMS of ensemble
   High resolution limit unaltered by expected LLG


   Outlier Rejection
   -----------------
   No reflections are outliers

   Resolution of All Data (Number):        2.92  48.49 (2447)
   Resolution of Selected Data (Number):   2.92  48.49 (2447)

-------------------
WILSON DISTRIBUTION
-------------------

   Parameters set for Wilson log-likelihood calculation
   E = 0 and variance 1 for each reflection
   Without correction for SigF to the variances,
      Wilson log(likelihood) = - number of acentrics (2035)
                               - half number of centrics (412/2)
                             = -2241
   With correction for SigF,
      Wilson log(likelihood) = -2234.31

----------
ENSEMBLING
----------

   Ensemble Generation: helix_ala
   ------------------------------
   Ensemble configured for structure factor interpolation
   Ensemble configured to resolution  2.92

   Electron Density Calculation
   0%      100%
   |=======| DONE


------------------------------------------------------------------------------------------
Warning: All Bfactors of all models are zero
------------------------------------------------------------------------------------------


   Ensemble Generation
   -------------------
   Resolution of Ensembles: 2.91671
   Scat% Radius Model# Rel-B    RMS   DRMS   VRMS Ensemble                           
     7.8    6.1      1  35.4  1.000  0.000  1.000 helix_ala                          

-----------------
ROTATION FUNCTION
-----------------

   Ensemble configured to resolution  2.92
   Elmn for Search Ensemble
   Spreading calculation onto 7 threads.
   Elmn Calculation for Search Ensemble
   0%                                    100%
   |======================================| DONE

   Target Function: FAST LERF1

-------------------------
ROTATION FUNCTION #1 OF 1
-------------------------

   Search Ensemble: helix_ala

   Sampling: 13.69 degrees


   Spherical Harmonics
   -------------------
   Elmn for Data
   Spreading calculation onto 7 threads.
   Elmn Calculation for Data
   0%                                                                             100%
   |==============================================================================| DONE

   Scanning the Range of Beta Angles
   ---------------------------------
   Spreading calculation onto 7 threads.
   Clmn Calculation
   0%  100%
   |===| DONE

   Helix for model: cluster angle reduced
   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
      Also store peaks over 52.5% of top
   There were 263 sites over 52.5% of top
   263 peaks selected
   The sites over 52.5% are:
   #     Euler1 Euler2 Euler3    FSS   Z-score
   1      341.1    3.0  109.7    100.000  3.98
   2        8.4    3.0  109.7     96.141  3.83
   3      354.7    3.0  109.7     95.637  3.81
   #Sites = 263: output truncated to 3 sites

   Top 263 rotations before clustering will be rescored
   Spreading calculation onto 7 threads
   Calculating Likelihood for RF #1 of 1
   0%                                     100%
   |=======================================| DONE

   Mean and Standard Deviation
   ---------------------------
   Scoring 500 randomly sampled rotations
   Spreading calculation onto 7 threads
   Generating Statistics for RF #1 of 1
   0%                                                                       100%
   |=========================================================================| DONE

   Highest Score (Z-score):  13.795   ( 4.30)

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
      Also store peaks over 60% of top
   There were 164 sites over 60% of top
   The sites over 60% are:
   #     Euler1 Euler2 Euler3    LLG   Z-score Split #Group  FSS-this-ang/FSS-top
   1      333.5   13.1   89.6     13.795  4.30   0.0      1     92.314/    92.314
          206.5  166.9  269.6
   2       12.4   10.8  174.4     13.429  4.19 123.1      1     92.418/    92.418
          167.6  169.2  354.4
   3      341.9   13.2   95.0     13.279  4.15  13.7      1     94.280/    94.280
          198.1  166.8  275.0
   #SITES = 164: OUTPUT TRUNCATED TO 3 SITES

   Rotation Function Results
   Top1: ENSEMBLE helix_ala EULER 333.515 13.127 89.564 RF=13.8 RFZ=4.30


   Rotation Function Table: helix_ala
   ----------------------------------
   (Z-scores from Fast Rotation Function)
   #SET        Top    (Z)      Second    (Z)       Third    (Z)
   1         13.79   4.30       13.43   4.19       13.28   4.15


---------------
FINAL SELECTION
---------------


   Select by Percentage of Top value: 75%
   Top RF = 13.795
   Purge RF mean = -1.680
   Number of sets stored before final selection = 1
   Number of solutions stored before final selection = 164
   Number of sets stored (deleted) after final selection = 1 (0)
   Number of solutions stored (deleted) after final selection = 164 (0)
   Percent used for purge = 60.000%
      Includes deep search down percent = 15%
      Number of solutions stored above (below) deep threshold = 100 (64)

   Rotation Function Final Selection Table
   ---------------------------------------
   Rotation list length by SET
   SET#  Start Final Deleted Set (*)   Deep: Start Final Deleted Set (*)
      1  100   100         -                 164   164         -
   ALL   100   100                           164   164  


$TABLE : Rotation Function Component #1 (helix_ala) :
$GRAPHS 
:RF Number vs LL-gain:AUTO:1,2: :RF Number vs Z-Score:AUTO:1,3: 
$$
Number LLG Z-Score
$$ loggraph $$
1      13.79  4.30
2      13.43  4.19
3      13.28  4.15
4      13.12  4.11
5      13.06  4.09
6      12.76  4.01
7      12.67  3.98
8      12.58  3.96
9      12.52  3.94
10      12.52  3.94
11      12.38  3.90
12      12.35  3.90
13      12.31  3.88
14      12.24  3.87
15      12.24  3.87
16      12.23  3.86
17      12.21  3.85
18      12.19  3.85
19      12.15  3.84
20      12.13  3.83
21      12.01  3.80
22      12.00  3.80
23      11.94  3.78
24      11.93  3.78
25      11.91  3.77
26      11.85  3.76
27      11.82  3.75
28      11.81  3.75
29      11.77  3.73
30      11.75  3.73
31      11.71  3.72
32      11.70  3.71
33      11.65  3.70
34      11.61  3.69
35      11.52  3.66
36      11.51  3.66
37      11.50  3.66
38      11.43  3.64
39      11.43  3.64
40      11.36  3.62
41      11.35  3.62
42      11.35  3.62
43      11.26  3.59
44      11.22  3.58
45      11.17  3.57
46      11.14  3.56
47      11.11  3.55
48      11.11  3.55
49      11.10  3.55
50      11.01  3.52
51      11.00  3.52
52      10.97  3.51
53      10.95  3.50
54      10.93  3.50
55      10.93  3.50
56      10.92  3.50
57      10.91  3.50
58      10.89  3.49
59      10.89  3.49
60      10.89  3.49
61      10.88  3.49
62      10.82  3.47
63      10.81  3.47
64      10.80  3.46
65      10.78  3.46
66      10.76  3.45
67      10.74  3.45
68      10.74  3.45
69      10.73  3.44
70      10.71  3.44
71      10.68  3.43
72      10.63  3.42
73      10.61  3.41
74      10.60  3.41
75      10.57  3.40
76      10.55  3.39
77      10.53  3.39
78      10.52  3.39
79      10.52  3.39
80      10.51  3.38
81      10.47  3.37
82      10.45  3.37
83      10.44  3.36
84      10.43  3.36
85      10.38  3.35
86      10.37  3.34
87      10.31  3.33
88      10.25  3.31
89      10.23  3.31
90      10.22  3.30
91      10.21  3.30
92      10.19  3.30
93      10.18  3.29
94      10.14  3.28
95      10.14  3.28
96      10.06  3.26
97      10.04  3.25
98      10.03  3.25
99      10.01  3.25
100       9.93  3.22
101       9.92  3.22
102       9.88  3.21
103       9.87  3.21
104       9.87  3.21
105       9.81  3.19
106       9.80  3.19
107       9.78  3.18
108       9.73  3.17
109       9.72  3.16
110       9.68  3.15
111       9.56  3.12
112       9.50  3.10
113       9.48  3.10
114       9.45  3.09
115       9.41  3.08
116       9.30  3.05
117       9.24  3.03
118       9.23  3.03
119       9.23  3.03
120       9.21  3.02
121       9.21  3.02
122       9.14  3.00
123       9.12  3.00
124       9.08  2.99
125       9.06  2.98
126       9.00  2.97
127       8.93  2.94
128       8.90  2.94
129       8.89  2.93
130       8.83  2.92
131       8.81  2.91
132       8.80  2.91
133       8.79  2.91
134       8.76  2.90
135       8.74  2.89
136       8.60  2.85
137       8.58  2.85
138       8.53  2.83
139       8.42  2.80
140       8.42  2.80
141       8.41  2.80
142       8.39  2.80
143       8.39  2.79
144       8.36  2.79
145       8.30  2.77
146       8.29  2.77
147       8.20  2.74
148       8.16  2.73
149       8.13  2.72
150       8.13  2.72
151       8.09  2.71
152       8.09  2.71
153       7.96  2.68
154       7.96  2.67
155       7.93  2.67
156       7.92  2.67
157       7.91  2.66
158       7.85  2.65
159       7.85  2.65
160       7.80  2.63
161       7.80  2.63
162       7.72  2.61
163       7.70  2.60
164       7.63  2.59
$$

------------
OUTPUT FILES
------------

   No files output

CPU Time: 0 days 0 hrs 0 mins 3.79 secs (      3.79 secs)
Finished: Mon Jun 28 00:36:11 2021

******************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT TRANSLATION FUNCTION                    2.8.3 ***
******************************************************************************************


-----------------
TRANSLATIONAL NCS
-----------------

   tNCS not present

-----------------------------
DATA FOR TRANSLATION FUNCTION
-----------------------------

   Outlier Rejection
   -----------------
   No reflections are outliers


   Resolution of All Data (Number):        2.92  48.49 (2447)
   Resolution of Selected Data (Number):   2.92  48.49 (2447)


-------------------
WILSON DISTRIBUTION
-------------------

   Parameters set for Wilson log-likelihood calculation
   E = 0 and variance 1 for each reflection
   Without correction for SigF to the variances,
      Wilson log(likelihood) = - number of acentrics (2035)
                               - half number of centrics (412/2)
                             = -2241
   With correction for SigF,
      Wilson log(likelihood) = -2234.31


------------------------
ALTERNATIVE SPACE GROUPS
------------------------

   Space Group(s) to be tested:
     C 1 2 1


----------
ENSEMBLING
----------

   Ensemble Generation
   -------------------
   Resolution of Ensembles: 2.91671
   Scat% Radius Model# Rel-B    RMS   DRMS   VRMS Ensemble                           
     7.8    6.1      1  35.4  1.000  0.000  1.000 helix_ala                          

   Trace Generation: helix_ala
   ---------------------------
      This trace is from coordinates

   Trace Generation
   ----------------
   Ensemble        Trace-type  Length      Sampling Close-contact
   helix_ala       all-atom        70          1.50          1.00

---------------------
TRANSLATION FUNCTIONS
---------------------

   Target Function: FAST LETF1
   Translation Packing Function applied: top peak will pack
   Translation Packing Cutoff: 50%
   Sampling:  0.73 Angstroms


----------------------------
TRANSLATION FUNCTION #1 OF 1
----------------------------


   SOLU SET 
   SOLU SPAC C 1 2 1
   SOLU TRIAL ENSEMBLE helix_ala EULER  333.515   13.127   89.564 RF   13.8 RFZ  4.30

   SOLU TRIAL ENSEMBLE helix_ala EULER   12.398   10.754  174.381 RF   13.4 RFZ  4.19

   SOLU TRIAL ENSEMBLE helix_ala EULER  341.909   13.205   94.952 RF   13.3 RFZ  4.15

   SOLU TRIAL ENSEMBLE helix_ala EULER   34.180    9.838  125.198 RF   13.1 RFZ  4.11

   SOLU TRIAL ENSEMBLE helix_ala EULER  322.708    9.654   86.767 RF   13.1 RFZ  4.09

   SOLU TRIAL ENSEMBLE helix_ala EULER  297.325    6.002   84.867 RF   12.8 RFZ  4.01

   SOLU TRIAL ENSEMBLE helix_ala EULER   15.701   13.308  116.273 RF   12.7 RFZ  3.98

   SOLU TRIAL ENSEMBLE helix_ala EULER  339.748    9.850   28.573 RF   12.6 RFZ  3.96

   SOLU TRIAL ENSEMBLE helix_ala EULER  348.137   11.615  157.104 RF   12.5 RFZ  3.94

   SOLU TRIAL ENSEMBLE helix_ala EULER  168.187    2.392   32.075 RF   12.5 RFZ  3.94

   SOLU TRIAL ENSEMBLE helix_ala EULER  215.674    4.086   53.340 RF   12.4 RFZ  3.90

   SOLU TRIAL ENSEMBLE helix_ala EULER  307.288    6.127   88.612 RF   12.4 RFZ  3.90

   SOLU TRIAL ENSEMBLE helix_ala EULER  316.857   12.870   78.639 RF   12.3 RFZ  3.88

   SOLU TRIAL ENSEMBLE helix_ala EULER    7.155   10.672  293.111 RF   12.2 RFZ  3.87

   SOLU TRIAL ENSEMBLE helix_ala EULER   40.930   13.123  132.415 RF   12.2 RFZ  3.87

   SOLU TRIAL ENSEMBLE helix_ala EULER  160.544    2.049   26.026 RF   12.2 RFZ  3.86

   SOLU TRIAL ENSEMBLE helix_ala EULER   47.817    6.302  125.152 RF   12.2 RFZ  3.85

   SOLU TRIAL ENSEMBLE helix_ala EULER  355.797   10.770  272.886 RF   12.2 RFZ  3.85

   SOLU TRIAL ENSEMBLE helix_ala EULER  332.681   11.337  282.365 RF   12.1 RFZ  3.84

   SOLU TRIAL ENSEMBLE helix_ala EULER  139.891    4.534  159.981 RF   12.1 RFZ  3.83

   SOLU TRIAL ENSEMBLE helix_ala EULER  325.132    9.004   15.598 RF   12.0 RFZ  3.80

   SOLU TRIAL ENSEMBLE helix_ala EULER   69.610    9.186  144.784 RF   12.0 RFZ  3.80

   SOLU TRIAL ENSEMBLE helix_ala EULER  287.186    5.809   81.299 RF   11.9 RFZ  3.78

   SOLU TRIAL ENSEMBLE helix_ala EULER  151.233    6.009  203.557 RF   11.9 RFZ  3.78

   SOLU TRIAL ENSEMBLE helix_ala EULER  287.621    8.835   66.849 RF   11.9 RFZ  3.77

   SOLU TRIAL ENSEMBLE helix_ala EULER  206.006    2.232  190.012 RF   11.9 RFZ  3.76

   SOLU TRIAL ENSEMBLE helix_ala EULER  169.928    3.579  171.298 RF   11.8 RFZ  3.75

   SOLU TRIAL ENSEMBLE helix_ala EULER   48.613    8.977  207.414 RF   11.8 RFZ  3.75

   SOLU TRIAL ENSEMBLE helix_ala EULER  115.051    9.071   71.133 RF   11.8 RFZ  3.73

   SOLU TRIAL ENSEMBLE helix_ala EULER   49.257   13.016  137.901 RF   11.8 RFZ  3.73

   SOLU TRIAL ENSEMBLE helix_ala EULER  354.482   11.636  319.239 RF   11.7 RFZ  3.72

   SOLU TRIAL ENSEMBLE helix_ala EULER  149.602    4.255  164.144 RF   11.7 RFZ  3.71

   SOLU TRIAL ENSEMBLE helix_ala EULER  337.378    6.389   99.642 RF   11.6 RFZ  3.70

   SOLU TRIAL ENSEMBLE helix_ala EULER  347.653    5.084  226.274 RF   11.6 RFZ  3.69

   SOLU TRIAL ENSEMBLE helix_ala EULER  217.853    3.048  109.695 RF   11.5 RFZ  3.66

   SOLU TRIAL ENSEMBLE helix_ala EULER  209.696    5.459    4.417 RF   11.5 RFZ  3.66

   SOLU TRIAL ENSEMBLE helix_ala EULER  131.641    3.048  109.695 RF   11.5 RFZ  3.66

   SOLU TRIAL ENSEMBLE helix_ala EULER  117.834    5.119  151.360 RF   11.4 RFZ  3.64

   SOLU TRIAL ENSEMBLE helix_ala EULER  152.519    1.677   20.361 RF   11.4 RFZ  3.64

   SOLU TRIAL ENSEMBLE helix_ala EULER  237.537    4.727   62.150 RF   11.4 RFZ  3.62

   SOLU TRIAL ENSEMBLE helix_ala EULER  354.747    3.048  109.695 RF   11.3 RFZ  3.62

   SOLU TRIAL ENSEMBLE helix_ala EULER   88.106    5.704  139.711 RF   11.3 RFZ  3.62

   SOLU TRIAL ENSEMBLE helix_ala EULER  342.180    5.447  218.030 RF   11.3 RFZ  3.59

   SOLU TRIAL ENSEMBLE helix_ala EULER   17.674    6.459  114.172 RF   11.2 RFZ  3.58

   SOLU TRIAL ENSEMBLE helix_ala EULER  107.688    5.371  147.630 RF   11.2 RFZ  3.57

   SOLU TRIAL ENSEMBLE helix_ala EULER  191.842    4.283  327.397 RF   11.1 RFZ  3.56

   SOLU TRIAL ENSEMBLE helix_ala EULER  159.185    9.883   95.721 RF   11.1 RFZ  3.55

   SOLU TRIAL ENSEMBLE helix_ala EULER  173.168    4.681  236.506 RF   11.1 RFZ  3.55

   SOLU TRIAL ENSEMBLE helix_ala EULER  341.057    3.048  109.695 RF   11.1 RFZ  3.55

   SOLU TRIAL ENSEMBLE helix_ala EULER  132.615    9.521   81.069 RF   11.0 RFZ  3.52

   SOLU TRIAL ENSEMBLE helix_ala EULER  227.401    1.130  209.679 RF   11.0 RFZ  3.52

   SOLU TRIAL ENSEMBLE helix_ala EULER  286.074    8.001  166.677 RF   11.0 RFZ  3.51

   SOLU TRIAL ENSEMBLE helix_ala EULER    5.582   11.900  335.780 RF   10.9 RFZ  3.50

   SOLU TRIAL ENSEMBLE helix_ala EULER  233.185    9.638  135.739 RF   10.9 RFZ  3.50

   SOLU TRIAL ENSEMBLE helix_ala EULER   57.633   12.724  143.340 RF   10.9 RFZ  3.50

   SOLU TRIAL ENSEMBLE helix_ala EULER  215.552    9.758  125.869 RF   10.9 RFZ  3.50

   SOLU TRIAL ENSEMBLE helix_ala EULER   27.756   13.089  242.653 RF   10.9 RFZ  3.50

   SOLU TRIAL ENSEMBLE helix_ala EULER  358.595   14.158  356.294 RF   10.9 RFZ  3.49

   SOLU TRIAL ENSEMBLE helix_ala EULER  223.326    9.270  200.791 RF   10.9 RFZ  3.49

   SOLU TRIAL ENSEMBLE helix_ala EULER    8.436    3.048  109.695 RF   10.9 RFZ  3.49

   SOLU TRIAL ENSEMBLE helix_ala EULER   27.736    6.430  117.817 RF   10.9 RFZ  3.49

   SOLU TRIAL ENSEMBLE helix_ala EULER   16.003    4.619  338.982 RF   10.8 RFZ  3.47

   SOLU TRIAL ENSEMBLE helix_ala EULER  221.781    1.497  201.613 RF   10.8 RFZ  3.47

   SOLU TRIAL ENSEMBLE helix_ala EULER   58.402    6.917   33.991 RF   10.8 RFZ  3.46

   SOLU TRIAL ENSEMBLE helix_ala EULER  300.157    7.445  176.336 RF   10.8 RFZ  3.46

   SOLU TRIAL ENSEMBLE helix_ala EULER  334.133   12.724  324.404 RF   10.8 RFZ  3.45

   SOLU TRIAL ENSEMBLE helix_ala EULER  322.975   12.391  307.078 RF   10.7 RFZ  3.45

   SOLU TRIAL ENSEMBLE helix_ala EULER  336.983   13.493  209.023 RF   10.7 RFZ  3.45

   SOLU TRIAL ENSEMBLE helix_ala EULER    2.091   14.689  211.940 RF   10.7 RFZ  3.44

   SOLU TRIAL ENSEMBLE helix_ala EULER  147.943    8.849  220.376 RF   10.7 RFZ  3.44

   SOLU TRIAL ENSEMBLE helix_ala EULER    7.196   16.794  111.045 RF   10.7 RFZ  3.43

   SOLU TRIAL ENSEMBLE helix_ala EULER  224.362    9.756  130.809 RF   10.6 RFZ  3.42

   SOLU TRIAL ENSEMBLE helix_ala EULER  320.501   15.892   32.973 RF   10.6 RFZ  3.41

   SOLU TRIAL ENSEMBLE helix_ala EULER  173.905    7.470  263.134 RF   10.6 RFZ  3.41

   SOLU TRIAL ENSEMBLE helix_ala EULER  326.584   16.531   82.459 RF   10.6 RFZ  3.40

   SOLU TRIAL ENSEMBLE helix_ala EULER  299.989    3.048  109.695 RF   10.5 RFZ  3.39

   SOLU TRIAL ENSEMBLE helix_ala EULER   25.077    5.196  357.343 RF   10.5 RFZ  3.39

   SOLU TRIAL ENSEMBLE helix_ala EULER   31.621   16.748  128.159 RF   10.5 RFZ  3.39

   SOLU TRIAL ENSEMBLE helix_ala EULER  350.879   16.739   99.696 RF   10.5 RFZ  3.39

   SOLU TRIAL ENSEMBLE helix_ala EULER  146.507    0.610  345.312 RF   10.5 RFZ  3.38

   SOLU TRIAL ENSEMBLE helix_ala EULER   39.383   12.616  259.518 RF   10.5 RFZ  3.37

   SOLU TRIAL ENSEMBLE helix_ala EULER  352.824    4.664  234.812 RF   10.5 RFZ  3.37

   SOLU TRIAL ENSEMBLE helix_ala EULER   31.965   15.850  225.069 RF   10.4 RFZ  3.36

   SOLU TRIAL ENSEMBLE helix_ala EULER  225.366    8.924    2.905 RF   10.4 RFZ  3.36

   SOLU TRIAL ENSEMBLE helix_ala EULER  322.679   11.361  264.741 RF   10.4 RFZ  3.35

   SOLU TRIAL ENSEMBLE helix_ala EULER  359.040   16.883  105.368 RF   10.4 RFZ  3.34

   SOLU TRIAL ENSEMBLE helix_ala EULER   43.823    6.301   19.955 RF   10.3 RFZ  3.33

   SOLU TRIAL ENSEMBLE helix_ala EULER  335.091   16.682   46.318 RF   10.3 RFZ  3.31

   SOLU TRIAL ENSEMBLE helix_ala EULER  190.196    7.286  301.697 RF   10.2 RFZ  3.31

   SOLU TRIAL ENSEMBLE helix_ala EULER  343.131   13.268  216.750 RF   10.2 RFZ  3.30

   SOLU TRIAL ENSEMBLE helix_ala EULER   71.938    7.512   44.191 RF   10.2 RFZ  3.30

   SOLU TRIAL ENSEMBLE helix_ala EULER    7.503    3.989  306.381 RF   10.2 RFZ  3.30

   SOLU TRIAL ENSEMBLE helix_ala EULER  201.129   10.360  181.497 RF   10.2 RFZ  3.29

   SOLU TRIAL ENSEMBLE helix_ala EULER  164.923   10.214   35.117 RF   10.1 RFZ  3.28

   SOLU TRIAL ENSEMBLE helix_ala EULER   31.164   16.731  170.220 RF   10.1 RFZ  3.28

   SOLU TRIAL ENSEMBLE helix_ala EULER  203.467    7.855  329.608 RF   10.1 RFZ  3.26

   SOLU TRIAL ENSEMBLE helix_ala EULER   49.504    3.048  109.695 RF   10.0 RFZ  3.25

   SOLU TRIAL ENSEMBLE helix_ala EULER   38.872   16.422  176.527 RF   10.0 RFZ  3.25

   SOLU TRIAL ENSEMBLE helix_ala EULER  194.360    7.423  311.252 RF   10.0 RFZ  3.25

   SOLU TRIAL ENSEMBLE helix_ala EULER   18.666   16.380  209.819 RF    9.9 RFZ  3.22

   SOLU TRIAL ENSEMBLE helix_ala EULER  355.710   16.825   12.723 RF    9.9 RFZ  3.22 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   19.503   15.560   17.281 RF    9.9 RFZ  3.21 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER    1.987   17.158   20.417 RF    9.9 RFZ  3.21 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  159.272    8.260  236.577 RF    9.9 RFZ  3.21 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  153.648    8.617  228.443 RF    9.8 RFZ  3.19 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   44.047   13.965   21.222 RF    9.8 RFZ  3.19 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  290.196    7.223  325.481 RF    9.8 RFZ  3.18 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  340.398   16.117  191.712 RF    9.7 RFZ  3.17 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   50.320   11.717  318.869 RF    9.7 RFZ  3.16 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   45.577   12.689  351.466 RF    9.7 RFZ  3.15 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  270.100    6.848  276.462 RF    9.6 RFZ  3.12 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  358.463   17.458   64.847 RF    9.5 RFZ  3.10 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   89.430    8.309   55.327 RF    9.5 RFZ  3.10 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  245.729    9.653   26.131 RF    9.4 RFZ  3.09 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  315.377   13.204  216.503 RF    9.4 RFZ  3.08 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  343.987   18.129  132.599 RF    9.3 RFZ  3.05 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  238.976    9.766   17.625 RF    9.2 RFZ  3.03 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   23.146   20.144  122.975 RF    9.2 RFZ  3.03 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  257.869    7.343  247.276 RF    9.2 RFZ  3.03 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  231.018   12.452   81.921 RF    9.2 RFZ  3.02 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   14.410   17.873   77.824 RF    9.2 RFZ  3.02 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   89.895    6.838  278.721 RF    9.1 RFZ  3.00 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  161.365   11.901  151.941 RF    9.1 RFZ  3.00 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   56.011   11.759  327.031 RF    9.1 RFZ  2.99 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  113.633   10.200  183.395 RF    9.1 RFZ  2.98 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   82.424    6.967  258.642 RF    9.0 RFZ  2.97 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  284.024   11.740   56.108 RF    8.9 RFZ  2.94 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  330.100   18.324  122.494 RF    8.9 RFZ  2.94 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  298.996   12.717  124.962 RF    8.9 RFZ  2.93 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  109.648   12.708  118.316 RF    8.8 RFZ  2.92 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   46.558   15.850  182.901 RF    8.8 RFZ  2.91 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  343.244   20.046   93.353 RF    8.8 RFZ  2.91 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   15.168   20.160  117.037 RF    8.8 RFZ  2.91 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  273.671   12.887  108.687 RF    8.8 RFZ  2.90 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  180.312   10.742   47.348 RF    8.7 RFZ  2.89 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   40.305   16.025   39.867 RF    8.6 RFZ  2.85 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   71.640   11.774   25.620 RF    8.6 RFZ  2.85 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  176.533   10.786  274.197 RF    8.5 RFZ  2.83 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  287.854   12.322  183.773 RF    8.4 RFZ  2.80 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  335.166   18.625  168.651 RF    8.4 RFZ  2.80 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   99.975   10.807  172.397 RF    8.4 RFZ  2.80 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  318.853   16.531  169.839 RF    8.4 RFZ  2.80 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  280.433   12.667  177.452 RF    8.4 RFZ  2.79 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   78.791   12.134   32.204 RF    8.4 RFZ  2.79 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  301.670   12.684  272.079 RF    8.3 RFZ  2.77 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   28.198   18.158   88.021 RF    8.3 RFZ  2.77 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  181.487   10.815  282.989 RF    8.2 RFZ  2.74 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  258.853   10.292   37.654 RF    8.2 RFZ  2.73 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   65.052   13.016   15.219 RF    8.1 RFZ  2.72 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   60.833   12.576  294.376 RF    8.1 RFZ  2.72 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER    9.941   23.263  177.401 RF    8.1 RFZ  2.71 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER    5.950   24.379  140.015 RF    8.1 RFZ  2.71 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  186.425   10.701  291.795 RF    8.0 RFZ  2.68 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   92.809   12.891  107.480 RF    8.0 RFZ  2.67 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  348.437   18.053  266.274 RF    7.9 RFZ  2.67 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   15.021   27.009  117.522 RF    7.9 RFZ  2.67 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   45.389   18.436   99.771 RF    7.9 RFZ  2.66 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   12.297   23.603   52.363 RF    7.9 RFZ  2.65 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  355.948   21.004  176.679 RF    7.9 RFZ  2.65 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  160.758   11.447  248.688 RF    7.8 RFZ  2.63 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  294.916   13.573  193.710 RF    7.8 RFZ  2.63 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   39.054   19.985  134.959 RF    7.7 RFZ  2.61 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   16.733   22.829  184.792 RF    7.7 RFZ  2.60 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  157.393   16.382   69.617 RF    7.6 RFZ  2.59 # DEEP


   This TF set has 164 trial orientations


   #    Euler                  Rot-LLG      RF     RFZ  Ensemble
   1     333.5   13.1   89.6      13.8    13.8     4.3 helix_ala
   2      12.4   10.8  174.4      13.4    13.4     4.2 helix_ala
   3     341.9   13.2   95.0      13.3    13.3     4.2 helix_ala
   4      34.2    9.8  125.2      13.1    13.1     4.1 helix_ala
   5     322.7    9.7   86.8      13.1    13.1     4.1 helix_ala
   6     297.3    6.0   84.9      12.8    12.8     4.0 helix_ala
   7      15.7   13.3  116.3      12.7    12.7     4.0 helix_ala
   8     339.7    9.9   28.6      12.6    12.6     4.0 helix_ala
   9     348.1   11.6  157.1      12.5    12.5     3.9 helix_ala
   10    168.2    2.4   32.1      12.5    12.5     3.9 helix_ala
   11    215.7    4.1   53.3      12.4    12.4     3.9 helix_ala
   12    307.3    6.1   88.6      12.4    12.4     3.9 helix_ala
   13    316.9   12.9   78.6      12.3    12.3     3.9 helix_ala
   14      7.2   10.7  293.1      12.2    12.2     3.9 helix_ala
   15     40.9   13.1  132.4      12.2    12.2     3.9 helix_ala
   16    160.5    2.0   26.0      12.2    12.2     3.9 helix_ala
   17     47.8    6.3  125.2      12.2    12.2     3.9 helix_ala
   18    355.8   10.8  272.9      12.2    12.2     3.9 helix_ala
   19    332.7   11.3  282.4      12.1    12.1     3.8 helix_ala
   20    139.9    4.5  160.0      12.1    12.1     3.8 helix_ala
   21    325.1    9.0   15.6      12.0    12.0     3.8 helix_ala
   22     69.6    9.2  144.8      12.0    12.0     3.8 helix_ala
   23    287.2    5.8   81.3      11.9    11.9     3.8 helix_ala
   24    151.2    6.0  203.6      11.9    11.9     3.8 helix_ala
   25    287.6    8.8   66.8      11.9    11.9     3.8 helix_ala
   26    206.0    2.2  190.0      11.9    11.9     3.8 helix_ala
   27    169.9    3.6  171.3      11.8    11.8     3.7 helix_ala
   28     48.6    9.0  207.4      11.8    11.8     3.7 helix_ala
   29    115.1    9.1   71.1      11.8    11.8     3.7 helix_ala
   30     49.3   13.0  137.9      11.8    11.8     3.7 helix_ala
   31    354.5   11.6  319.2      11.7    11.7     3.7 helix_ala
   32    149.6    4.3  164.1      11.7    11.7     3.7 helix_ala
   33    337.4    6.4   99.6      11.6    11.6     3.7 helix_ala
   34    347.7    5.1  226.3      11.6    11.6     3.7 helix_ala
   35    217.9    3.0  109.7      11.5    11.5     3.7 helix_ala
   36    209.7    5.5    4.4      11.5    11.5     3.7 helix_ala
   37    131.6    3.0  109.7      11.5    11.5     3.7 helix_ala
   38    117.8    5.1  151.4      11.4    11.4     3.6 helix_ala
   39    152.5    1.7   20.4      11.4    11.4     3.6 helix_ala
   40    237.5    4.7   62.1      11.4    11.4     3.6 helix_ala
   41    354.7    3.0  109.7      11.3    11.3     3.6 helix_ala
   42     88.1    5.7  139.7      11.3    11.3     3.6 helix_ala
   43    342.2    5.4  218.0      11.3    11.3     3.6 helix_ala
   44     17.7    6.5  114.2      11.2    11.2     3.6 helix_ala
   45    107.7    5.4  147.6      11.2    11.2     3.6 helix_ala
   46    191.8    4.3  327.4      11.1    11.1     3.6 helix_ala
   47    159.2    9.9   95.7      11.1    11.1     3.6 helix_ala
   48    173.2    4.7  236.5      11.1    11.1     3.5 helix_ala
   49    341.1    3.0  109.7      11.1    11.1     3.5 helix_ala
   50    132.6    9.5   81.1      11.0    11.0     3.5 helix_ala
   51    227.4    1.1  209.7      11.0    11.0     3.5 helix_ala
   52    286.1    8.0  166.7      11.0    11.0     3.5 helix_ala
   53      5.6   11.9  335.8      10.9    10.9     3.5 helix_ala
   54    233.2    9.6  135.7      10.9    10.9     3.5 helix_ala
   55     57.6   12.7  143.3      10.9    10.9     3.5 helix_ala
   56    215.6    9.8  125.9      10.9    10.9     3.5 helix_ala
   57     27.8   13.1  242.7      10.9    10.9     3.5 helix_ala
   58    358.6   14.2  356.3      10.9    10.9     3.5 helix_ala
   59    223.3    9.3  200.8      10.9    10.9     3.5 helix_ala
   60      8.4    3.0  109.7      10.9    10.9     3.5 helix_ala
   61     27.7    6.4  117.8      10.9    10.9     3.5 helix_ala
   62     16.0    4.6  339.0      10.8    10.8     3.5 helix_ala
   63    221.8    1.5  201.6      10.8    10.8     3.5 helix_ala
   64     58.4    6.9   34.0      10.8    10.8     3.5 helix_ala
   65    300.2    7.4  176.3      10.8    10.8     3.5 helix_ala
   66    334.1   12.7  324.4      10.8    10.8     3.5 helix_ala
   67    323.0   12.4  307.1      10.7    10.7     3.4 helix_ala
   68    337.0   13.5  209.0      10.7    10.7     3.4 helix_ala
   69      2.1   14.7  211.9      10.7    10.7     3.4 helix_ala
   70    147.9    8.8  220.4      10.7    10.7     3.4 helix_ala
   71      7.2   16.8  111.0      10.7    10.7     3.4 helix_ala
   72    224.4    9.8  130.8      10.6    10.6     3.4 helix_ala
   73    320.5   15.9   33.0      10.6    10.6     3.4 helix_ala
   74    173.9    7.5  263.1      10.6    10.6     3.4 helix_ala
   75    326.6   16.5   82.5      10.6    10.6     3.4 helix_ala
   76    300.0    3.0  109.7      10.5    10.5     3.4 helix_ala
   77     25.1    5.2  357.3      10.5    10.5     3.4 helix_ala
   78     31.6   16.7  128.2      10.5    10.5     3.4 helix_ala
   79    350.9   16.7   99.7      10.5    10.5     3.4 helix_ala
   80    146.5    0.6  345.3      10.5    10.5     3.4 helix_ala
   81     39.4   12.6  259.5      10.5    10.5     3.4 helix_ala
   82    352.8    4.7  234.8      10.5    10.5     3.4 helix_ala
   83     32.0   15.9  225.1      10.4    10.4     3.4 helix_ala
   84    225.4    8.9    2.9      10.4    10.4     3.4 helix_ala
   85    322.7   11.4  264.7      10.4    10.4     3.3 helix_ala
   86    359.0   16.9  105.4      10.4    10.4     3.3 helix_ala
   87     43.8    6.3   20.0      10.3    10.3     3.3 helix_ala
   88    335.1   16.7   46.3      10.3    10.3     3.3 helix_ala
   89    190.2    7.3  301.7      10.2    10.2     3.3 helix_ala
   90    343.1   13.3  216.8      10.2    10.2     3.3 helix_ala
   91     71.9    7.5   44.2      10.2    10.2     3.3 helix_ala
   92      7.5    4.0  306.4      10.2    10.2     3.3 helix_ala
   93    201.1   10.4  181.5      10.2    10.2     3.3 helix_ala
   94    164.9   10.2   35.1      10.1    10.1     3.3 helix_ala
   95     31.2   16.7  170.2      10.1    10.1     3.3 helix_ala
   96    203.5    7.9  329.6      10.1    10.1     3.3 helix_ala
   97     49.5    3.0  109.7      10.0    10.0     3.3 helix_ala
   98     38.9   16.4  176.5      10.0    10.0     3.3 helix_ala
   99    194.4    7.4  311.3      10.0    10.0     3.2 helix_ala
   100    18.7   16.4  209.8       9.9     9.9     3.2 helix_ala
   ----- angles below here for deep search only -----
   101   355.7   16.8   12.7       9.9     9.9     3.2 helix_ala
   102    19.5   15.6   17.3       9.9     9.9     3.2 helix_ala
   103     2.0   17.2   20.4       9.9     9.9     3.2 helix_ala
   104   159.3    8.3  236.6       9.9     9.9     3.2 helix_ala
   105   153.6    8.6  228.4       9.8     9.8     3.2 helix_ala
   106    44.0   14.0   21.2       9.8     9.8     3.2 helix_ala
   107   290.2    7.2  325.5       9.8     9.8     3.2 helix_ala
   108   340.4   16.1  191.7       9.7     9.7     3.2 helix_ala
   109    50.3   11.7  318.9       9.7     9.7     3.2 helix_ala
   110    45.6   12.7  351.5       9.7     9.7     3.2 helix_ala
   111   270.1    6.8  276.5       9.6     9.6     3.1 helix_ala
   112   358.5   17.5   64.8       9.5     9.5     3.1 helix_ala
   113    89.4    8.3   55.3       9.5     9.5     3.1 helix_ala
   114   245.7    9.7   26.1       9.4     9.4     3.1 helix_ala
   115   315.4   13.2  216.5       9.4     9.4     3.1 helix_ala
   116   344.0   18.1  132.6       9.3     9.3     3.0 helix_ala
   117   239.0    9.8   17.6       9.2     9.2     3.0 helix_ala
   118    23.1   20.1  123.0       9.2     9.2     3.0 helix_ala
   119   257.9    7.3  247.3       9.2     9.2     3.0 helix_ala
   120   231.0   12.5   81.9       9.2     9.2     3.0 helix_ala
   121    14.4   17.9   77.8       9.2     9.2     3.0 helix_ala
   122    89.9    6.8  278.7       9.1     9.1     3.0 helix_ala
   123   161.4   11.9  151.9       9.1     9.1     3.0 helix_ala
   124    56.0   11.8  327.0       9.1     9.1     3.0 helix_ala
   125   113.6   10.2  183.4       9.1     9.1     3.0 helix_ala
   126    82.4    7.0  258.6       9.0     9.0     3.0 helix_ala
   127   284.0   11.7   56.1       8.9     8.9     2.9 helix_ala
   128   330.1   18.3  122.5       8.9     8.9     2.9 helix_ala
   129   299.0   12.7  125.0       8.9     8.9     2.9 helix_ala
   130   109.6   12.7  118.3       8.8     8.8     2.9 helix_ala
   131    46.6   15.8  182.9       8.8     8.8     2.9 helix_ala
   132   343.2   20.0   93.4       8.8     8.8     2.9 helix_ala
   133    15.2   20.2  117.0       8.8     8.8     2.9 helix_ala
   134   273.7   12.9  108.7       8.8     8.8     2.9 helix_ala
   135   180.3   10.7   47.3       8.7     8.7     2.9 helix_ala
   136    40.3   16.0   39.9       8.6     8.6     2.9 helix_ala
   137    71.6   11.8   25.6       8.6     8.6     2.8 helix_ala
   138   176.5   10.8  274.2       8.5     8.5     2.8 helix_ala
   139   287.9   12.3  183.8       8.4     8.4     2.8 helix_ala
   140   335.2   18.6  168.7       8.4     8.4     2.8 helix_ala
   141   100.0   10.8  172.4       8.4     8.4     2.8 helix_ala
   142   318.9   16.5  169.8       8.4     8.4     2.8 helix_ala
   143   280.4   12.7  177.5       8.4     8.4     2.8 helix_ala
   144    78.8   12.1   32.2       8.4     8.4     2.8 helix_ala
   145   301.7   12.7  272.1       8.3     8.3     2.8 helix_ala
   146    28.2   18.2   88.0       8.3     8.3     2.8 helix_ala
   147   181.5   10.8  283.0       8.2     8.2     2.7 helix_ala
   148   258.9   10.3   37.7       8.2     8.2     2.7 helix_ala
   149    65.1   13.0   15.2       8.1     8.1     2.7 helix_ala
   150    60.8   12.6  294.4       8.1     8.1     2.7 helix_ala
   151     9.9   23.3  177.4       8.1     8.1     2.7 helix_ala
   152     6.0   24.4  140.0       8.1     8.1     2.7 helix_ala
   153   186.4   10.7  291.8       8.0     8.0     2.7 helix_ala
   154    92.8   12.9  107.5       8.0     8.0     2.7 helix_ala
   155   348.4   18.1  266.3       7.9     7.9     2.7 helix_ala
   156    15.0   27.0  117.5       7.9     7.9     2.7 helix_ala
   157    45.4   18.4   99.8       7.9     7.9     2.7 helix_ala
   158    12.3   23.6   52.4       7.9     7.9     2.6 helix_ala
   159   355.9   21.0  176.7       7.9     7.9     2.6 helix_ala
   160   160.8   11.4  248.7       7.8     7.8     2.6 helix_ala
   161   294.9   13.6  193.7       7.8     7.8     2.6 helix_ala
   162    39.1   20.0  135.0       7.7     7.7     2.6 helix_ala
   163    16.7   22.8  184.8       7.7     7.7     2.6 helix_ala
   164   157.4   16.4   69.6       7.6     7.6     2.6 helix_ala

      100 trial orientations in initial search
      64 trial orientations in deep search


   Scoring 656 randomly sampled orientations and translations
   Spreading calculation onto 7 threads.
   Generating Statistics for TF SET #1 of 1
   0%                       100%
   |=========================| DONE

   Mean Score (Sigma):       9.05   ( 2.14)

   SET #1 of 1 TRIAL #1 of 100
   ---------------------------
   Ensemble helix_ala Euler 333.51  13.13  89.56 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      362 peaks
      All peaks checked for packing
      Translation peak 5 first to be kept
      Done


   New Top Packing Fast Translation Function FSS = 21.28 (TFZ=4.0) at Trial #1


   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 11 sites over 67.5% of top
   11 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.142  0.000  0.823     21.275  3.97
   2      0.119  0.000  0.267     20.705  3.63
   3      0.306  0.000  0.156     20.522  3.52
   #Sites = 11: output truncated to 3 sites

   Top 11 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #1 of 100
   0% 100%
   |===| DONE

   Packing LLG Translations: pass 1 of 11...
      11 peaks
      1 peaks over 19.1283 checked for packing
      Translation peak 1 first to be kept
      Done
      Exit: found a peak that packs


   New Top (ML) Translation Function LLG = 19.13 (TFZ=4.0) at Trial #1

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 11 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.142  0.000  0.823     19.128  3.97   0.0      1     21.275/    21.275
   2      0.306  0.000  0.156     18.458  3.52  16.2      1     20.522/    20.522
   3      0.908 -0.000  0.212     18.275  3.48   3.6      1     20.447/    20.447
   #SITES = 11: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #2 of 100
   ---------------------------
   Ensemble helix_ala Euler  12.40  10.75 174.38 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      303 peaks
      5 peaks over 21.2752 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.28 (TFZ=4.0)
   Current Top (ML) Packing Translation Function LLG = 19.13 (TFZ=4.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 12 sites over 67.5% of top
   12 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.950 -0.000  0.920     20.094  3.37
   2      0.926 -0.000  0.243     20.075  3.36
   3      0.895  0.000  0.187     20.038  3.34
   #Sites = 12: output truncated to 3 sites

   Top 12 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #2 of 100
   0% 100%
   |===| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 11 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.950 -0.000  0.920     17.976  3.37   0.0      1     20.094/    20.094
   2      0.895  0.000  0.187     17.808  3.34  20.6      2     20.038/    20.038
   3      0.926 -0.000  0.243     17.773  3.36  21.9      1     20.075/    20.075
   #SITES = 11: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #3 of 100
   ---------------------------
   Ensemble helix_ala Euler 341.91  13.21  94.95 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      338 peaks
      4 peaks over 21.2752 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.28 (TFZ=4.0)
   Current Top (ML) Packing Translation Function LLG = 19.13 (TFZ=4.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 11 sites over 67.5% of top
   11 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.961  0.000  0.823     20.082  3.63
   2      0.891  0.000  0.778     19.736  3.43
   3      0.938  0.000  0.267     19.688  3.40
   #Sites = 11: output truncated to 3 sites

   Top 11 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #3 of 100
   0% 100%
   |===| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 10 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.961  0.000  0.823     17.874  3.63   0.0      2     20.082/    20.082
   2      0.891  0.000  0.778     17.645  3.43   5.1      1     19.736/    19.736
   3      0.938  0.000  0.267     17.549  3.40  29.7      1     19.688/    19.688
   #SITES = 10: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #4 of 100
   ---------------------------
   Ensemble helix_ala Euler  34.18   9.84 125.20 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      346 peaks
      4 peaks over 21.2752 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.28 (TFZ=4.0)
   Current Top (ML) Packing Translation Function LLG = 19.13 (TFZ=4.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 14 sites over 67.5% of top
   14 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.150  0.000  0.798     20.456  3.75
   2      0.954  0.000  0.787     20.275  3.65
   3      0.954 -0.000  0.909     20.174  3.59
   #Sites = 14: output truncated to 3 sites

   Top 14 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #4 of 100
   0%  100%
   |===| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 11 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.345  0.000  0.176     18.077  3.55   0.0      3     20.099/    20.099
   2      0.150  0.000  0.798     18.043  3.75  18.5      1     20.456/    20.456
   3      0.954  0.000  0.787     18.038  3.65  27.6      1     20.275/    20.275
   #SITES = 11: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #5 of 100
   ---------------------------
   Ensemble helix_ala Euler 322.71   9.65  86.77 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      348 peaks
      3 peaks over 21.2752 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.28 (TFZ=4.0)
   Current Top (ML) Packing Translation Function LLG = 19.13 (TFZ=4.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 12 sites over 67.5% of top
   12 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.376  0.000  0.264     20.852  4.04
   2      0.212 -0.000  0.198     19.860  3.48
   3      0.962 -0.000  0.931     19.842  3.47
   #Sites = 12: output truncated to 3 sites

   Top 12 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #5 of 100
   0% 100%
   |===| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 9 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.376  0.000  0.264     18.455  4.04   0.0      1     20.852/    20.852
   2      0.212 -0.000  0.198     17.880  3.48  12.8      1     19.860/    19.860
   3      0.329 -0.000  0.142     17.810  3.45   6.0      2     19.822/    19.822
   #SITES = 9: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #6 of 100
   ---------------------------
   Ensemble helix_ala Euler 297.32   6.00  84.87 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      293 peaks
      3 peaks over 21.2752 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.28 (TFZ=4.0)
   Current Top (ML) Packing Translation Function LLG = 19.13 (TFZ=4.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 6 sites over 67.5% of top
   6 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.354  0.000  0.196     20.667  4.15
   2      0.893 -0.000  0.796     19.805  3.65
   3      0.182  0.000  0.862     19.412  3.43
   #Sites = 6: output truncated to 3 sites

   Top 6 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #6 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 6 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.354  0.000  0.196     18.403  4.15   0.0      1     20.667/    20.667
   2      0.893 -0.000  0.796     17.756  3.65  23.1      1     19.805/    19.805
   3      0.096  0.000  0.918     16.906  3.21  18.3      1     19.035/    19.035
   #SITES = 6: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #7 of 100
   ---------------------------
   Ensemble helix_ala Euler  15.70  13.31 116.27 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      353 peaks
      4 peaks over 21.2752 checked for packing
      Translation peak 3 first to be kept
      Done


   New Top Packing Fast Translation Function FSS = 21.80 (TFZ=5.0) at Trial #7


   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.938 -0.000  0.901     21.799  4.99
   2      0.352  0.000  0.234     21.445  4.78
   3      0.344 -0.000  0.223     19.505  3.64
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #7 of 100
   0% 100%
   |==| DONE

   Packing LLG Translations: pass 1 of 1...
      5 peaks
      2 peaks over 19.1283 checked for packing
      Translation peak 1 first to be kept
      Done
      Exit: found a peak that packs


   New Top (ML) Translation Function LLG = 19.71 (TFZ=5.0) at Trial #7

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.938 -0.000  0.901     19.708  4.99   0.0      1     21.799/    21.799
   2      0.352  0.000  0.234     19.194  4.78  22.2      2     21.445/    21.445
   3      0.899 -0.000  0.789     17.183  3.47   5.5      1     19.211/    19.211

   SET #1 of 1 TRIAL #8 of 100
   ---------------------------
   Ensemble helix_ala Euler 339.75   9.85  28.57 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      313 peaks
      4 peaks over 21.7992 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.80 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 6 sites over 67.5% of top
   6 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.927 -0.000  0.865     21.523  4.71
   2      0.896 -0.000  0.798     21.484  4.69
   3      0.959 -0.000  0.920     20.439  4.09
   #Sites = 6: output truncated to 3 sites

   Top 6 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #8 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.927 -0.000  0.865     19.212  4.71   0.0      1     21.523/    21.523
   2      0.896 -0.000  0.798     18.994  4.69   3.2      1     21.484/    21.484
   3      0.959 -0.000  0.920     18.265  4.09   2.8      1     20.439/    20.439
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #9 of 100
   ---------------------------
   Ensemble helix_ala Euler 348.14  11.62 157.10 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      385 peaks
      2 peaks over 21.7992 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.80 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 8 sites over 67.5% of top
   8 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.917  0.000  0.855     21.775  5.05
   2      0.885  0.000  0.788     20.820  4.49
   3      0.323 -0.000  0.177     19.855  3.94
   #Sites = 8: output truncated to 3 sites

   Top 8 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #9 of 100
   0% 100%
   |===| DONE

   Packing LLG Translations: pass 1 of 1...
      8 peaks
      1 peaks over 19.7075 checked for packing
      No translation peaks pack
      Done

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 7 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.885  0.000  0.788     18.441  4.49   0.0      1     20.820/    20.820
   2      0.940 -0.000  0.899     17.871  3.92   5.4      1     19.824/    19.824
   3      0.323 -0.000  0.177     17.823  3.94  20.8      1     19.855/    19.855
   #SITES = 7: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #10 of 100
   ----------------------------
   Ensemble helix_ala Euler 168.19   2.39  32.08 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      316 peaks
      2 peaks over 21.7992 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.80 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 7 sites over 67.5% of top
   7 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.389 -0.000  0.250     21.723  4.71
   2      0.365  0.000  0.184     21.036  4.34
   3      0.373 -0.000  0.195     20.581  4.09
   #Sites = 7: output truncated to 3 sites

   Top 7 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #10 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.389 -0.000  0.250     19.404  4.71   0.0      1     21.723/    21.723
   2      0.365  0.000  0.184     18.524  4.34   3.3      2     21.036/    21.036
   3      0.967  0.000  0.917     17.289  3.51  27.2      1     19.514/    19.514
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #11 of 100
   ----------------------------
   Ensemble helix_ala Euler 215.67   4.09  53.34 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      331 peaks
      2 peaks over 21.7992 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.80 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.375  0.000  0.206     21.498  4.73
   2      0.906 -0.000  0.773     21.224  4.57
   3      0.922 -0.000  0.817     20.922  4.41
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #11 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.375  0.000  0.206     19.047  4.73   0.0      1     21.498/    21.498
   2      0.922 -0.000  0.817     18.755  4.41  26.5      1     20.922/    20.922
   3      0.906 -0.000  0.773     18.707  4.57  26.8      1     21.224/    21.224
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #12 of 100
   ----------------------------
   Ensemble helix_ala Euler 307.29   6.13  88.61 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      300 peaks
      1 peaks over 21.7992 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.80 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 7 sites over 67.5% of top
   7 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.383  0.000  0.251     21.588  4.79
   2      0.938 -0.000  0.863     20.624  4.25
   3      0.352 -0.000  0.196     20.481  4.17
   #Sites = 7: output truncated to 3 sites

   Top 7 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #12 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 7 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.383  0.000  0.251     18.935  4.79   0.0      1     21.588/    21.588
   2      0.938 -0.000  0.863     18.410  4.25  25.6      1     20.624/    20.624
   3      0.352 -0.000  0.196     18.050  4.17   2.8      1     20.481/    20.481
   #SITES = 7: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #13 of 100
   ----------------------------
   Ensemble helix_ala Euler 316.86  12.87  78.64 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      339 peaks
      1 peaks over 21.7992 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.80 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 3 sites over 67.5% of top
   3 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.366 -0.000  0.256     21.740  5.47
   2      0.928  0.000  0.878     20.540  4.71
   3      0.342  0.000  0.200     19.293  3.92

   Top 3 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #13 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.366 -0.000  0.256     19.488  5.47   0.0      1     21.740/    21.740
   2      0.928  0.000  0.878     18.615  4.71  22.6      1     20.540/    20.540
   3      0.342  0.000  0.200     17.242  3.92   2.7      1     19.293/    19.293

   SET #1 of 1 TRIAL #14 of 100
   ----------------------------
   Ensemble helix_ala Euler   7.16  10.67 293.11 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      378 peaks
      2 peaks over 21.7992 checked for packing
      Translation peak 2 first to be kept
      Done


   New Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0) at Trial #14


   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 7 sites over 67.5% of top
   7 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.941  0.000  0.898     21.935  5.02
   2      0.347  0.000  0.221     20.880  4.43
   3      0.878  0.000  0.776     20.578  4.26
   #Sites = 7: output truncated to 3 sites

   Top 7 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #14 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.941  0.000  0.898     19.660  5.02   0.0      1     21.935/    21.935
   2      0.347  0.000  0.221     18.248  4.43  22.5      1     20.880/    20.880
   3      0.371 -0.000  0.232     18.084  4.10  24.3      1     20.293/    20.293
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #15 of 100
   ----------------------------
   Ensemble helix_ala Euler  40.93  13.12 132.41 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      336 peaks
      1 peaks over 21.9348 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 3 sites over 67.5% of top
   3 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.366 -0.000  0.245     21.506  5.31
   2      0.921 -0.000  0.856     20.867  4.91
   3      0.358 -0.000  0.234     20.037  4.39

   Top 3 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #15 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.366 -0.000  0.245     19.297  5.31   0.0      2     21.506/    21.506
   2      0.921 -0.000  0.856     18.722  4.91  22.8      1     20.867/    20.867

   SET #1 of 1 TRIAL #16 of 100
   ----------------------------
   Ensemble helix_ala Euler 160.54   2.05  26.03 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 7 sites over 67.5% of top
   7 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.911  0.000  0.795     21.817  4.96
   2      0.388 -0.000  0.239     21.733  4.91
   3      0.365 -0.000  0.184     21.653  4.87
   #Sites = 7: output truncated to 3 sites

   Top 7 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #16 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 6 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.365 -0.000  0.184     19.229  4.87   0.0      1     21.653/    21.653
   2      0.911  0.000  0.795     19.033  4.96  26.4      1     21.817/    21.817
   3      0.388 -0.000  0.239     18.882  4.91   2.7      1     21.733/    21.733
   #SITES = 6: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #17 of 100
   ----------------------------
   Ensemble helix_ala Euler  47.82   6.30 125.15 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      286 peaks
      1 peaks over 21.9348 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 8 sites over 67.5% of top
   8 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.899 -0.000  0.796     21.731  4.92
   2      0.930 -0.000  0.851     21.449  4.77
   3      0.360 -0.000  0.185     20.870  4.44
   #Sites = 8: output truncated to 3 sites

   Top 8 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #17 of 100
   0% 100%
   |===| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 7 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.899 -0.000  0.796     19.038  4.92   0.0      1     21.731/    21.731
   2      0.930 -0.000  0.851     18.964  4.77   2.8      1     21.449/    21.449
   3      0.360 -0.000  0.185     18.841  4.44  24.7      2     20.870/    20.870
   #SITES = 7: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #18 of 100
   ----------------------------
   Ensemble helix_ala Euler 355.80  10.77 272.89 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      353 peaks
      1 peaks over 21.9348 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 7 sites over 67.5% of top
   7 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.933  0.000  0.887     21.552  4.88
   2      0.879 -0.000  0.776     21.299  4.74
   3      0.347 -0.000  0.221     21.256  4.71
   #Sites = 7: output truncated to 3 sites

   Top 7 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #18 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.933  0.000  0.887     19.274  4.88   0.0      1     21.552/    21.552
   2      0.347 -0.000  0.221     18.923  4.71  22.1      3     21.256/    21.256
   3      0.879 -0.000  0.776     18.765  4.74   5.4      1     21.299/    21.299
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #19 of 100
   ----------------------------
   Ensemble helix_ala Euler 332.68  11.34 282.37 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 7 sites over 67.5% of top
   7 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.341  0.000  0.210     21.461  5.42
   2      0.372 -0.000  0.266     21.138  5.22
   3      0.935 -0.000  0.877     20.662  4.92
   #Sites = 7: output truncated to 3 sites

   Top 7 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #19 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 7 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.341  0.000  0.210     19.324  5.42   0.0      1     21.461/    21.461
   2      0.372 -0.000  0.266     18.762  5.22   2.8      1     21.138/    21.138
   3      0.935 -0.000  0.877     18.692  4.92  22.3      1     20.662/    20.662
   #SITES = 7: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #20 of 100
   ----------------------------
   Ensemble helix_ala Euler 139.89   4.53 159.98 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      318 peaks
      1 peaks over 21.9348 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 7 sites over 67.5% of top
   7 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.383  0.000  0.217     21.835  5.08
   2      0.906  0.000  0.784     20.795  4.50
   3      0.391  0.000  0.228     20.623  4.40
   #Sites = 7: output truncated to 3 sites

   Top 7 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #20 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 6 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.383  0.000  0.217     19.187  5.08   0.0      2     21.835/    21.835
   2      0.906  0.000  0.784     18.547  4.50  26.6      1     20.795/    20.795
   3      0.961 -0.000  0.895     18.175  4.33  27.7      1     20.502/    20.502
   #SITES = 6: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #21 of 100
   ----------------------------
   Ensemble helix_ala Euler 325.13   9.00  15.60 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 7 sites over 67.5% of top
   7 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.892  0.000  0.798     21.496  5.05
   2      0.923 -0.000  0.853     21.489  5.04
   3      0.361  0.000  0.231     20.864  4.68
   #Sites = 7: output truncated to 3 sites

   Top 7 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #21 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 7 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.923 -0.000  0.853     19.116  5.04   0.0      1     21.489/    21.489
   2      0.892  0.000  0.798     19.070  5.05   2.8      1     21.496/    21.496
   3      0.361  0.000  0.231     18.379  4.68  23.2      1     20.864/    20.864
   #SITES = 7: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #22 of 100
   ----------------------------
   Ensemble helix_ala Euler  69.61   9.19 144.78 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      299 peaks
      1 peaks over 21.9348 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.917 -0.000  0.808     21.570  5.53
   2      0.925 -0.000  0.820     19.823  4.44
   3      0.136  0.000  0.253     18.978  3.91
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #22 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There was 1 site over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.917 -0.000  0.808     19.605  5.53   0.0      2     21.570/    21.570

   SET #1 of 1 TRIAL #23 of 100
   ----------------------------
   Ensemble helix_ala Euler 287.19   5.81  81.30 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 7 sites over 67.5% of top
   7 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.903  0.000  0.807     21.237  4.96
   2      0.372 -0.000  0.240     21.163  4.92
   3      0.934 -0.000  0.862     20.550  4.57
   #Sites = 7: output truncated to 3 sites

   Top 7 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #23 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.372 -0.000  0.240     19.086  4.92   0.0      1     21.163/    21.163
   2      0.903  0.000  0.807     19.062  4.96  23.5      1     21.237/    21.237
   3      0.934 -0.000  0.862     18.167  4.57  24.5      2     20.550/    20.550
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #24 of 100
   ----------------------------
   Ensemble helix_ala Euler 151.23   6.01 203.56 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.402 -0.000  0.240     21.350  5.29
   2      0.917 -0.000  0.796     20.697  4.91
   3      0.949 -0.000  0.851     20.685  4.90
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #24 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.402 -0.000  0.240     19.195  5.29   0.0      1     21.350/    21.350
   2      0.949 -0.000  0.851     18.754  4.90  29.0      1     20.685/    20.685
   3      0.917 -0.000  0.796     18.302  4.91  28.1      1     20.697/    20.697
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #25 of 100
   ----------------------------
   Ensemble helix_ala Euler 287.62   8.84  66.85 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.370 -0.000  0.242     21.866  5.77
   2      0.902 -0.000  0.797     21.326  5.44
   3      0.925  0.000  0.853     19.861  4.52
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #25 of 100
   0% 100%
   |==| DONE

   Packing LLG Translations: pass 1 of 1...
      5 peaks
      1 peaks over 19.7075 checked for packing
      No translation peaks pack
      Done

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.902 -0.000  0.797     19.047  5.44   0.0      1     21.326/    21.326
   2      0.925  0.000  0.853     17.830  4.52   2.7      1     19.861/    19.861
   3      0.347 -0.000  0.186     17.071  4.04  23.7      1     19.094/    19.094
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #26 of 100
   ----------------------------
   Ensemble helix_ala Euler 206.01   2.23 190.01 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      305 peaks
      1 peaks over 21.9348 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.395 -0.000  0.250     21.837  5.19
   2      0.941 -0.000  0.861     20.933  4.69
   3      0.371  0.000  0.195     20.537  4.47
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #26 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.395 -0.000  0.250     19.045  5.19   0.0      1     21.837/    21.837
   2      0.941 -0.000  0.861     18.573  4.69  27.0      2     20.933/    20.933
   3      0.371  0.000  0.195     18.166  4.47   2.7      1     20.537/    20.537

   SET #1 of 1 TRIAL #27 of 100
   ----------------------------
   Ensemble helix_ala Euler 169.93   3.58 171.30 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      336 peaks
      1 peaks over 21.9348 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.390 -0.000  0.239     21.054  4.81
   2      0.914  0.000  0.795     20.145  4.32
   3      0.367  0.000  0.173     19.555  3.99
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #27 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.390 -0.000  0.239     18.684  4.81   0.0      1     21.054/    21.054
   2      0.914  0.000  0.795     17.535  4.32  26.7      1     20.145/    20.145
   3      0.367  0.000  0.173     17.263  3.99   3.3      1     19.555/    19.555
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #28 of 100
   ----------------------------
   Ensemble helix_ala Euler  48.61   8.98 207.41 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.911  0.000  0.819     20.330  4.75
   2      0.365 -0.000  0.208     20.195  4.67
   3      0.943 -0.000  0.875     19.722  4.38
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #28 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.365 -0.000  0.208     18.190  4.67   0.0      2     20.195/    20.195
   2      0.911  0.000  0.819     18.019  4.75  24.4      1     20.330/    20.330
   3      0.943 -0.000  0.875     17.711  4.38  25.3      1     19.722/    19.722
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #29 of 100
   ----------------------------
   Ensemble helix_ala Euler 115.05   9.07  71.13 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.401  0.000  0.242     21.159  5.59
   2      0.917  0.000  0.797     21.038  5.51
   3      0.948 -0.000  0.864     19.505  4.52
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #29 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.401  0.000  0.242     19.159  5.59   0.0      1     21.159/    21.159
   2      0.917  0.000  0.797     18.702  5.51  27.8      1     21.038/    21.038
   3      0.948 -0.000  0.864     17.303  4.52  28.3      1     19.505/    19.505
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #30 of 100
   ----------------------------
   Ensemble helix_ala Euler  49.26  13.02 137.90 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 2 sites over 67.5% of top
   2 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.900  0.000  0.800     20.657  5.43
   2      0.369  0.000  0.245     20.018  5.00

   Top 2 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #30 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.900  0.000  0.800     18.669  5.43   0.0      1     20.657/    20.657
   2      0.369  0.000  0.245     17.912  5.00  23.1      1     20.018/    20.018

   SET #1 of 1 TRIAL #31 of 100
   ----------------------------
   Ensemble helix_ala Euler 354.48  11.64 319.24 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 6 sites over 67.5% of top
   6 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.908  0.000  0.844     21.811  5.36
   2      0.939 -0.000  0.899     21.463  5.16
   3      0.884 -0.000  0.788     21.379  5.12
   #Sites = 6: output truncated to 3 sites

   Top 6 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #31 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.908  0.000  0.844     19.475  5.36   0.0      1     21.811/    21.811
   2      0.939 -0.000  0.899     19.253  5.16   2.8      1     21.463/    21.463
   3      0.884 -0.000  0.788     18.676  5.12   2.7      1     21.379/    21.379
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #32 of 100
   ----------------------------
   Ensemble helix_ala Euler 149.60   4.26 164.14 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.938  0.000  0.839     21.704  5.34
   2      0.914 -0.000  0.784     20.921  4.89
   3      0.391 -0.000  0.228     20.621  4.72
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #32 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.938  0.000  0.839     19.200  5.34   0.0      1     21.704/    21.704
   2      0.914 -0.000  0.784     18.258  4.89   2.7      1     20.921/    20.921
   3      0.391 -0.000  0.228     18.239  4.72  27.7      1     20.621/    20.621
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #33 of 100
   ----------------------------
   Ensemble helix_ala Euler 337.38   6.39  99.64 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.379 -0.000  0.263     21.212  4.98
   2      0.910  0.000  0.829     20.951  4.83
   3      0.348 -0.000  0.207     20.900  4.80
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #33 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.348 -0.000  0.207     18.735  4.80   0.0      2     20.900/    20.900
   2      0.910  0.000  0.829     18.562  4.83  22.4      1     20.951/    20.951
   3      0.379 -0.000  0.263     18.506  4.98   2.8      1     21.212/    21.212
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #34 of 100
   ----------------------------
   Ensemble helix_ala Euler 347.65   5.08 226.27 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 6 sites over 67.5% of top
   6 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.374 -0.000  0.251     21.588  5.18
   2      0.905  0.000  0.806     20.621  4.65
   3      0.936  0.000  0.862     20.173  4.41
   #Sites = 6: output truncated to 3 sites

   Top 6 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #34 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.374 -0.000  0.251     19.196  5.18   0.0      1     21.588/    21.588
   2      0.343  0.000  0.195     18.139  4.40   2.8      2     20.158/    20.158
   3      0.936  0.000  0.862     18.065  4.41  24.6      1     20.173/    20.173
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #35 of 100
   ----------------------------
   Ensemble helix_ala Euler 217.85   3.05 109.69 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 6 sites over 67.5% of top
   6 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.380  0.000  0.228     21.539  5.17
   2      0.927 -0.000  0.839     20.594  4.66
   3      0.935 -0.000  0.850     20.520  4.62
   #Sites = 6: output truncated to 3 sites

   Top 6 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #35 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.380  0.000  0.228     19.042  5.17   0.0      1     21.539/    21.539
   2      0.927 -0.000  0.839     18.452  4.66  25.8      2     20.594/    20.594
   3      0.904  0.000  0.784     17.271  4.16  25.7      1     19.674/    19.674
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #36 of 100
   ----------------------------
   Ensemble helix_ala Euler 209.70   5.46   4.42 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.949  0.000  0.862     20.174  4.86
   2      0.918 -0.000  0.807     20.015  4.76
   3      0.402  0.000  0.251     19.687  4.57
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #36 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.949  0.000  0.862     18.190  4.86   0.0      1     20.174/    20.174
   2      0.918 -0.000  0.807     17.832  4.76   2.8      1     20.015/    20.015
   3      0.402  0.000  0.251     17.364  4.57  28.3      1     19.687/    19.687
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #37 of 100
   ----------------------------
   Ensemble helix_ala Euler 131.64   3.05 109.69 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      309 peaks
      1 peaks over 21.9348 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.380  0.000  0.206     20.785  4.81
   2      0.951 -0.000  0.873     20.415  4.60
   3      0.904 -0.000  0.261     20.257  4.52
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #37 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.380  0.000  0.206     18.592  4.81   0.0      2     20.785/    20.785
   2      0.951 -0.000  0.873     18.124  4.60  27.6      1     20.415/    20.415
   3      0.904 -0.000  0.261     17.793  4.52  23.7      1     20.257/    20.257

   SET #1 of 1 TRIAL #38 of 100
   ----------------------------
   Ensemble helix_ala Euler 117.83   5.12 151.36 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 8 sites over 67.5% of top
   8 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.928 -0.000  0.829     21.933  5.83
   2      0.381 -0.000  0.206     20.225  4.82
   3      0.904 -0.000  0.773     19.893  4.63
   #Sites = 8: output truncated to 3 sites

   Top 8 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #38 of 100
   0% 100%
   |===| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.928 -0.000  0.829     19.469  5.83   0.0      1     21.933/    21.933
   2      0.381 -0.000  0.206     18.103  4.82  27.1      2     20.225/    20.225
   3      0.904 -0.000  0.773     17.439  4.63   2.7      1     19.893/    19.893
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #39 of 100
   ----------------------------
   Ensemble helix_ala Euler 152.52   1.68  20.36 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 7 sites over 67.5% of top
   7 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.387 -0.000  0.239     21.325  5.12
   2      0.934 -0.000  0.850     21.285  5.10
   3      0.910  0.000  0.795     21.231  5.07
   #Sites = 7: output truncated to 3 sites

   Top 7 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #39 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.934 -0.000  0.850     18.755  5.10   0.0      1     21.285/    21.285
   2      0.387 -0.000  0.239     18.708  5.12  26.3      1     21.325/    21.325
   3      0.910  0.000  0.795     18.397  5.07   2.7      1     21.231/    21.231
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #40 of 100
   ----------------------------
   Ensemble helix_ala Euler 237.54   4.73  62.15 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.936 -0.000  0.840     21.361  5.50
   2      0.381  0.000  0.218     20.718  5.12
   3      0.959 -0.000  0.895     19.892  4.64
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #40 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.936 -0.000  0.840     19.060  5.50   0.0      1     21.361/    21.361
   2      0.381  0.000  0.218     18.258  5.12  27.0      2     20.718/    20.718
   3      0.959 -0.000  0.895     17.753  4.64   2.7      1     19.892/    19.892
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #41 of 100
   ----------------------------
   Ensemble helix_ala Euler 354.75   3.05 109.69 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      316 peaks
      2 peaks over 21.9348 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 6 sites over 67.5% of top
   6 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.385  0.000  0.773     20.841  4.58
   2      0.900  0.000  0.773     20.440  4.37
   3      0.939  0.000  0.884     19.992  4.14
   #Sites = 6: output truncated to 3 sites

   Top 6 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #41 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.385  0.000  0.773     18.481  4.58   0.0      1     20.841/    20.841
   2      0.900  0.000  0.773     18.039  4.37  26.7      1     20.440/    20.440
   3      0.939  0.000  0.884     17.595  4.14  32.0      2     19.992/    19.992
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #42 of 100
   ----------------------------
   Ensemble helix_ala Euler  88.11   5.70 139.71 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 6 sites over 67.5% of top
   6 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.923  0.000  0.818     21.187  5.25
   2      0.939  0.000  0.873     19.858  4.49
   3      0.392  0.000  0.251     19.215  4.12
   #Sites = 6: output truncated to 3 sites

   Top 6 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #42 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.923  0.000  0.818     18.768  5.25   0.0      1     21.187/    21.187
   2      0.939  0.000  0.873     17.756  4.49   2.8      1     19.858/    19.858
   3      0.368  0.000  0.196     16.827  4.08  26.3      1     19.153/    19.153
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #43 of 100
   ----------------------------
   Ensemble helix_ala Euler 342.18   5.45 218.03 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 3 sites over 67.5% of top
   3 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.373 -0.000  0.251     20.743  4.98
   2      0.928  0.000  0.862     19.958  4.55
   3      0.905  0.000  0.807     19.954  4.54

   Top 3 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #43 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.373 -0.000  0.251     18.503  4.98   0.0      1     20.743/    20.743
   2      0.928  0.000  0.862     17.702  4.55  23.9      1     19.958/    19.958
   3      0.905  0.000  0.807     17.453  4.54  23.5      1     19.954/    19.954

   SET #1 of 1 TRIAL #44 of 100
   ----------------------------
   Ensemble helix_ala Euler  17.67   6.46 114.17 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.918 -0.000  0.840     21.634  5.36
   2      0.895 -0.000  0.785     21.054  5.05
   3      0.363 -0.000  0.229     20.681  4.84
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #44 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.918 -0.000  0.840     19.025  5.36   0.0      1     21.634/    21.634
   2      0.895 -0.000  0.785     18.406  5.05   2.7      1     21.054/    21.054
   3      0.363 -0.000  0.229     18.228  4.84  23.4      1     20.681/    20.681
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #45 of 100
   ----------------------------
   Ensemble helix_ala Euler 107.69   5.37 147.63 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 7 sites over 67.5% of top
   7 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.380  0.000  0.207     20.757  5.26
   2      0.958 -0.000  0.884     19.871  4.74
   3      0.903 -0.000  0.262     19.569  4.56
   #Sites = 7: output truncated to 3 sites

   Top 7 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #45 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 6 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.380  0.000  0.207     18.542  5.26   0.0      1     20.757/    20.757
   2      0.958 -0.000  0.884     17.759  4.74  27.8      1     19.871/    19.871
   3      0.919 -0.000  0.818     17.333  4.52  26.6      2     19.492/    19.492
   #SITES = 6: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #46 of 100
   ----------------------------
   Ensemble helix_ala Euler 191.84   4.28 327.40 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.940  0.000  0.851     20.832  5.15
   2      0.393  0.000  0.229     19.422  4.37
   3      0.916  0.000  0.795     18.746  3.99
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #46 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.940  0.000  0.851     18.388  5.15   0.0      1     20.832/    20.832
   2      0.393  0.000  0.229     16.997  4.37  27.7      1     19.422/    19.422
   3      0.963  0.000  0.906     16.510  3.95   2.7      1     18.678/    18.678
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #47 of 100
   ----------------------------
   Ensemble helix_ala Euler 159.18   9.88  95.72 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.967  0.000  0.887     20.250  5.17
   2      0.943  0.000  0.820     19.481  4.70
   3      0.396  0.000  0.209     19.454  4.69
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #47 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.967  0.000  0.887     18.101  5.17   0.0      1     20.250/    20.250
   2      0.943  0.000  0.820     17.343  4.70   3.3      1     19.481/    19.481
   3      0.396  0.000  0.209     17.146  4.69  30.0      1     19.454/    19.454
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #48 of 100
   ----------------------------
   Ensemble helix_ala Euler 173.17   4.68 236.51 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.932 -0.000  0.817     20.132  4.83
   2      0.955  0.000  0.873     19.725  4.60
   3      0.377 -0.000  0.195     19.596  4.53
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #48 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.932 -0.000  0.817     17.840  4.83   0.0      1     20.132/    20.132
   2      0.955  0.000  0.873     17.539  4.60   2.7      1     19.725/    19.725
   3      0.377 -0.000  0.195     17.206  4.53  28.0      1     19.596/    19.596
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #49 of 100
   ----------------------------
   Ensemble helix_ala Euler 341.06   3.05 109.69 

   Doing Fast Translation Function FFT...
      Done

   Packing Fast Search Translations...
      297 peaks
      1 peaks over 21.9348 checked for packing
      No translation peaks pack
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 9 sites over 67.5% of top
   9 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.361 -0.000  0.217     20.854  4.97
   2      0.940  0.000  0.884     20.693  4.89
   3      0.385  0.000  0.773     20.284  4.66
   #Sites = 9: output truncated to 3 sites

   Top 9 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #49 of 100
   0% 100%
   |===| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.361 -0.000  0.217     18.556  4.97   0.0      4     20.854/    20.854
   2      0.940  0.000  0.884     18.315  4.89  24.2      1     20.693/    20.693
   3      0.385  0.000  0.773     17.963  4.66  23.0      1     20.284/    20.284
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #50 of 100
   ----------------------------
   Ensemble helix_ala Euler 132.61   9.52  81.07 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.406 -0.000  0.253     21.084  5.98
   2      0.930 -0.000  0.809     20.771  5.78
   3      0.953 -0.000  0.864     19.828  5.17
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #50 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.406 -0.000  0.253     18.643  5.98   0.0      1     21.084/    21.084
   2      0.930 -0.000  0.809     18.434  5.78  28.7      2     20.771/    20.771
   3      0.953 -0.000  0.864     17.790  5.17  29.0      2     19.828/    19.828

   SET #1 of 1 TRIAL #51 of 100
   ----------------------------
   Ensemble helix_ala Euler 227.40   1.13 209.68 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 8 sites over 67.5% of top
   8 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.377  0.000  0.206     20.601  4.97
   2      0.916  0.000  0.817     20.303  4.81
   3      0.392 -0.000  0.261     20.170  4.73
   #Sites = 8: output truncated to 3 sites

   Top 8 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #51 of 100
   0% 100%
   |===| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.377  0.000  0.206     18.205  4.97   0.0      2     20.601/    20.601
   2      0.916  0.000  0.817     17.872  4.81  26.1      2     20.303/    20.303
   3      0.947  0.000  0.883     17.720  4.69  26.6      2     20.089/    20.089
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #52 of 100
   ----------------------------
   Ensemble helix_ala Euler 286.07   8.00 166.68 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.918  0.000  0.830     20.676  5.75
   2      0.387 -0.000  0.774     20.023  5.33
   3      0.364 -0.000  0.219     18.840  4.58
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #52 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.918  0.000  0.830     18.489  5.75   0.0      1     20.676/    20.676
   2      0.387 -0.000  0.774     18.073  5.33  29.5      1     20.023/    20.023
   3      0.364 -0.000  0.219     16.964  4.58  24.2      1     18.840/    18.840
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #53 of 100
   ----------------------------
   Ensemble helix_ala Euler   5.58  11.90 335.78 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.915 -0.000  0.855     20.766  5.32
   2      0.946  0.000  0.911     19.399  4.54
   3      0.353  0.000  0.233     19.118  4.38
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #53 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.915 -0.000  0.855     18.545  5.32   0.0      1     20.766/    20.766
   2      0.946  0.000  0.911     17.331  4.54   2.8      1     19.399/    19.399
   3      0.353  0.000  0.233     16.613  4.38  21.5      1     19.118/    19.118
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #54 of 100
   ----------------------------
   Ensemble helix_ala Euler 233.18   9.64 135.74 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.396 -0.000  0.242     20.830  5.78
   2      0.919 -0.000  0.798     20.404  5.51
   3      0.927  0.000  0.809     19.993  5.25
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #54 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.396 -0.000  0.242     18.465  5.78   0.0      1     20.830/    20.830
   2      0.919 -0.000  0.798     18.038  5.51  27.5      2     20.404/    20.404
   3      0.951 -0.000  0.864     17.084  4.79  28.1      1     19.273/    19.273

   SET #1 of 1 TRIAL #55 of 100
   ----------------------------
   Ensemble helix_ala Euler  57.63  12.72 143.34 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 2 sites over 67.5% of top
   2 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.380 -0.000  0.255     18.849  4.86
   2      0.911 -0.000  0.811     18.708  4.76

   Top 2 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #55 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.380 -0.000  0.255     16.844  4.86   0.0      1     18.849/    18.849
   2      0.911 -0.000  0.811     16.838  4.76  24.4      1     18.708/    18.708

   SET #1 of 1 TRIAL #56 of 100
   ----------------------------
   Ensemble helix_ala Euler 215.55   9.76 125.87 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 3 sites over 67.5% of top
   3 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.955 -0.000  0.853     20.343  5.20
   2      0.393  0.000  0.231     18.833  4.31
   3      0.401  0.000  0.242     18.681  4.22

   Top 3 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #56 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.955 -0.000  0.853     18.284  5.20   0.0      1     20.343/    20.343
   2      0.393  0.000  0.231     16.704  4.31  29.0      2     18.833/    18.833

   SET #1 of 1 TRIAL #57 of 100
   ----------------------------
   Ensemble helix_ala Euler  27.76  13.09 242.65 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 3 sites over 67.5% of top
   3 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.909  0.000  0.834     20.139  5.39
   2      0.878  0.000  0.778     19.171  4.78
   3      0.932  0.000  0.889     18.873  4.59

   Top 3 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #57 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.909  0.000  0.834     17.965  5.39   0.0      1     20.139/    20.139
   2      0.932  0.000  0.889     17.047  4.59   2.7      1     18.873/    18.873
   3      0.878  0.000  0.778     16.997  4.78   2.8      1     19.171/    19.171

   SET #1 of 1 TRIAL #58 of 100
   ----------------------------
   Ensemble helix_ala Euler 358.59  14.16 356.29 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.911  0.000  0.857     21.213  5.67
   2      0.942 -0.000  0.913     20.919  5.49
   3      0.880 -0.000  0.802     19.741  4.81
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #58 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.911  0.000  0.857     18.979  5.67   0.0      1     21.213/    21.213
   2      0.942 -0.000  0.913     18.805  5.49   2.8      1     20.919/    20.919
   3      0.880 -0.000  0.802     17.456  4.81   2.8      1     19.741/    19.741
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #59 of 100
   ----------------------------
   Ensemble helix_ala Euler 223.33   9.27 200.79 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.179  0.000  0.819     19.448  4.88
   2      0.156  0.000  0.264     18.817  4.49
   3      0.937  0.000  0.819     18.769  4.46
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #59 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 5 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.179  0.000  0.819     17.007  4.88   0.0      1     19.448/    19.448
   2      0.937  0.000  0.819     16.801  4.46  22.4      1     18.769/    18.769
   3      0.953 -0.000  0.875     16.552  4.36  23.4      1     18.607/    18.607
   #SITES = 5: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #60 of 100
   ----------------------------
   Ensemble helix_ala Euler   8.44   3.05 109.69 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 9 sites over 67.5% of top
   9 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.924 -0.000  0.839     20.798  4.99
   2      0.369 -0.000  0.217     20.399  4.78
   3      0.377  0.000  0.228     19.570  4.34
   #Sites = 9: output truncated to 3 sites

   Top 9 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #60 of 100
   0% 100%
   |===| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 6 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.924 -0.000  0.839     18.218  4.99   0.0      1     20.798/    20.798
   2      0.369 -0.000  0.217     17.688  4.78  24.9      2     20.399/    20.399
   3      0.893  0.000  0.784     17.145  4.33   2.8      3     19.558/    19.558
   #SITES = 6: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #61 of 100
   ----------------------------
   Ensemble helix_ala Euler  27.74   6.43 117.82 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.927 -0.000  0.840     20.776  5.16
   2      0.365 -0.000  0.229     20.120  4.80
   3      0.896  0.000  0.785     19.160  4.27
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #61 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.927 -0.000  0.840     18.632  5.16   0.0      1     20.776/    20.776
   2      0.365 -0.000  0.229     17.664  4.80  24.3      1     20.120/    20.120
   3      0.349  0.000  0.174     16.665  4.02  24.9      1     18.714/    18.714
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #62 of 100
   ----------------------------
   Ensemble helix_ala Euler  16.00   4.62 338.98 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.381  0.000  0.240     20.385  4.95
   2      0.897  0.000  0.795     20.255  4.88
   3      0.928 -0.000  0.851     19.707  4.58
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #62 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.381  0.000  0.240     18.263  4.95   0.0      1     20.385/    20.385
   2      0.897  0.000  0.795     17.762  4.88  24.3      1     20.255/    20.255
   3      0.928 -0.000  0.851     17.312  4.58  25.3      1     19.707/    19.707
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #63 of 100
   ----------------------------
   Ensemble helix_ala Euler 221.78   1.50 201.61 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.916 -0.000  0.817     20.395  5.05
   2      0.362 -0.000  0.206     19.669  4.65
   3      0.940 -0.000  0.872     19.480  4.54
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #63 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.916 -0.000  0.817     17.939  5.05   0.0      1     20.395/    20.395
   2      0.362 -0.000  0.206     17.548  4.65  24.8      1     19.669/    19.669
   3      0.940 -0.000  0.872     17.351  4.54   2.7      1     19.480/    19.480
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #64 of 100
   ----------------------------
   Ensemble helix_ala Euler  58.40   6.92  33.99 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.900  0.000  0.774     19.518  4.91
   2      0.923 -0.000  0.830     19.429  4.86
   3      0.368  0.000  0.207     18.928  4.55
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #64 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.900  0.000  0.774     17.570  4.91   0.0      1     19.518/    19.518
   2      0.923 -0.000  0.830     17.337  4.86   2.7      1     19.429/    19.429
   3      0.376  0.000  0.219     16.945  4.50  25.8      2     18.841/    18.928

   SET #1 of 1 TRIAL #65 of 100
   ----------------------------
   Ensemble helix_ala Euler 300.16   7.45 176.34 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.915  0.000  0.841     20.847  5.76
   2      0.892  0.000  0.785     19.692  5.05
   3      0.384 -0.000  0.774     19.166  4.73
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #65 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.915  0.000  0.841     18.790  5.76   0.0      2     20.847/    20.847
   2      0.892  0.000  0.785     17.610  5.05   2.7      1     19.692/    19.692
   3      0.384 -0.000  0.774     17.373  4.73  29.9      1     19.166/    19.166
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #66 of 100
   ----------------------------
   Ensemble helix_ala Euler 334.13  12.72 324.40 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 3 sites over 67.5% of top
   3 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.909  0.000  0.845     20.148  5.49
   2      0.878  0.000  0.789     19.237  4.91
   3      0.346  0.000  0.222     18.688  4.57

   Top 3 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #66 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.909  0.000  0.845     18.132  5.49   0.0      1     20.148/    20.148
   2      0.878  0.000  0.789     17.213  4.91   2.8      1     19.237/    19.237
   3      0.346  0.000  0.222     16.512  4.57  21.1      1     18.688/    18.688

   SET #1 of 1 TRIAL #67 of 100
   ----------------------------
   Ensemble helix_ala Euler 322.98  12.39 307.08 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 2 sites over 67.5% of top
   2 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.904 -0.000  0.833     18.913  5.07
   2      0.342  0.000  0.222     18.571  4.84

   Top 2 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #67 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.904 -0.000  0.833     16.994  5.07   0.0      1     18.913/    18.913
   2      0.342  0.000  0.222     16.752  4.84  20.6      1     18.571/    18.571

   SET #1 of 1 TRIAL #68 of 100
   ----------------------------
   Ensemble helix_ala Euler 336.98  13.49 209.02 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #69 of 100
   ----------------------------
   Ensemble helix_ala Euler   2.09  14.69 211.94 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.919 -0.000  0.868     20.495  5.39
   2      0.888  0.000  0.813     19.921  5.05
   3      0.357  0.000  0.257     19.383  4.74
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #69 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.919 -0.000  0.868     18.277  5.39   0.0      1     20.495/    20.495
   2      0.888  0.000  0.813     17.439  5.05   2.8      1     19.921/    19.921
   3      0.333  0.000  0.202     17.216  4.73  20.7      1     19.370/    19.370
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #70 of 100
   ----------------------------
   Ensemble helix_ala Euler 147.94   8.85 220.38 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 2 sites over 67.5% of top
   2 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.954  0.000  0.864     19.031  5.09
   2      0.930  0.000  0.808     18.998  5.06

   Top 2 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #70 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.954  0.000  0.864     17.099  5.09   0.0      1     19.031/    19.031
   2      0.930  0.000  0.808     17.029  5.06   2.7      1     18.998/    18.998

   SET #1 of 1 TRIAL #71 of 100
   ----------------------------
   Ensemble helix_ala Euler   7.20  16.79 111.04 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There was 1 site over 67.5% of top
   1 peak selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.900 -0.000  0.838     19.352  4.89

   Top 1 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #71 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There was 1 site over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.900 -0.000  0.838     16.943  4.89   0.0      1     19.352/    19.352

   SET #1 of 1 TRIAL #72 of 100
   ----------------------------
   Ensemble helix_ala Euler 224.36   9.76 130.81 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.398 -0.000  0.242     20.639  5.85
   2      0.922 -0.000  0.798     19.710  5.26
   3      0.953  0.000  0.853     18.789  4.68
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #72 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.398 -0.000  0.242     18.335  5.85   0.0      1     20.639/    20.639
   2      0.922 -0.000  0.798     17.271  5.26  28.0      1     19.710/    19.710
   3      0.953  0.000  0.853     16.803  4.68  28.9      1     18.789/    18.789
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #73 of 100
   ----------------------------
   Ensemble helix_ala Euler 320.50  15.89  32.97 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There was 1 site over 67.5% of top
   1 peak selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.885 -0.000  0.804     19.300  5.53

   Top 1 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #73 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There was 1 site over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.885 -0.000  0.804     17.335  5.53   0.0      1     19.300/    19.300

   SET #1 of 1 TRIAL #74 of 100
   ----------------------------
   Ensemble helix_ala Euler 173.90   7.47 263.13 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.962  0.000  0.885     19.847  5.05
   2      0.407  0.000  0.263     19.448  4.82
   3      0.391 -0.000  0.207     19.383  4.78
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #74 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.962  0.000  0.885     17.649  5.05   0.0      1     19.847/    19.847
   2      0.360  0.000  0.152     17.187  4.76  28.2      1     19.345/    19.345
   3      0.407  0.000  0.263     16.969  4.82  28.9      1     19.448/    19.448
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #75 of 100
   ----------------------------
   Ensemble helix_ala Euler 326.58  16.53  82.46 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There was 1 site over 67.5% of top
   1 peak selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.898 -0.000  0.826     19.540  5.59

   Top 1 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #75 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There was 1 site over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.898 -0.000  0.826     17.506  5.59   0.0      1     19.540/    19.540

   SET #1 of 1 TRIAL #76 of 100
   ----------------------------
   Ensemble helix_ala Euler 299.99   3.05 109.69 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.911 -0.000  0.817     20.095  4.96
   2      0.934 -0.000  0.873     19.852  4.83
   3      0.356  0.000  0.206     19.437  4.60
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #76 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.934 -0.000  0.873     17.683  4.83   0.0      1     19.852/    19.852
   2      0.911 -0.000  0.817     17.679  4.96   2.7      1     20.095/    20.095
   3      0.356  0.000  0.206     17.236  4.60  23.9      2     19.437/    19.437
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #77 of 100
   ----------------------------
   Ensemble helix_ala Euler  25.08   5.20 357.34 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 3 sites over 67.5% of top
   3 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.936  0.000  0.862     20.200  5.18
   2      0.904 -0.000  0.807     19.109  4.56
   3      0.381 -0.000  0.251     18.892  4.44

   Top 3 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #77 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.936  0.000  0.862     17.999  5.18   0.0      1     20.200/    20.200
   2      0.904 -0.000  0.807     16.700  4.56   2.8      1     19.109/    19.109
   3      0.381 -0.000  0.251     16.682  4.44  25.2      1     18.892/    18.892

   SET #1 of 1 TRIAL #78 of 100
   ----------------------------
   Ensemble helix_ala Euler  31.62  16.75 128.16 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #79 of 100
   ----------------------------
   Ensemble helix_ala Euler 350.88  16.74  99.70 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 2 sites over 67.5% of top
   2 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.900 -0.000  0.838     19.915  5.43
   2      0.924 -0.000  0.893     19.381  5.09

   Top 2 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #79 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.900 -0.000  0.838     17.574  5.43   0.0      1     19.915/    19.915
   2      0.924 -0.000  0.893     17.335  5.09   2.7      1     19.381/    19.381

   SET #1 of 1 TRIAL #80 of 100
   ----------------------------
   Ensemble helix_ala Euler 146.51   0.61 345.31 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 6 sites over 67.5% of top
   6 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.924 -0.000  0.839     20.861  5.37
   2      0.908  0.000  0.783     20.245  5.03
   3      0.385  0.000  0.228     20.105  4.95
   #Sites = 6: output truncated to 3 sites

   Top 6 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #80 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.924 -0.000  0.839     18.463  5.37   0.0      1     20.861/    20.861
   2      0.385  0.000  0.228     17.706  4.95  25.9      2     20.105/    20.105
   3      0.908  0.000  0.783     17.565  5.03   2.8      1     20.245/    20.245
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #81 of 100
   ----------------------------
   Ensemble helix_ala Euler  39.38  12.62 259.52 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #82 of 100
   ----------------------------
   Ensemble helix_ala Euler 352.82   4.66 234.81 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 3 sites over 67.5% of top
   3 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.906 -0.000  0.817     19.424  4.66
   2      0.367 -0.000  0.206     18.581  4.20
   3      0.359 -0.000  0.195     18.557  4.19

   Top 3 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #82 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.906 -0.000  0.817     17.187  4.66   0.0      1     19.424/    19.424
   2      0.367 -0.000  0.206     16.529  4.20  24.2      2     18.581/    18.581

   SET #1 of 1 TRIAL #83 of 100
   ----------------------------
   Ensemble helix_ala Euler  31.97  15.85 225.07 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #84 of 100
   ----------------------------
   Ensemble helix_ala Euler 225.37   8.92   2.90 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #85 of 100
   ----------------------------
   Ensemble helix_ala Euler 322.68  11.36 264.74 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There was 1 site over 67.5% of top
   1 peak selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.898 -0.000  0.821     18.774  5.14

   Top 1 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #85 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There was 1 site over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.898 -0.000  0.821     17.001  5.14   0.0      1     18.774/    18.774

   SET #1 of 1 TRIAL #86 of 100
   ----------------------------
   Ensemble helix_ala Euler 359.04  16.88 105.37 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.900  0.000  0.838     20.311  5.29
   2      0.931 -0.000  0.893     18.844  4.44
   3      0.345  0.000  0.227     18.808  4.42
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #86 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.900  0.000  0.838     17.532  5.29   0.0      1     20.311/    20.311
   2      0.931 -0.000  0.893     16.371  4.44   2.8      1     18.844/    18.844
   3      0.345  0.000  0.227     16.316  4.42  20.2      1     18.808/    18.808
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #87 of 100
   ----------------------------
   Ensemble helix_ala Euler  43.82   6.30  19.96 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 3 sites over 67.5% of top
   3 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.944 -0.000  0.874     18.750  4.75
   2      0.921  0.000  0.818     18.434  4.56
   3      0.163  0.000  0.818     18.356  4.51

   Top 3 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #87 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.944 -0.000  0.874     16.895  4.75   0.0      1     18.750/    18.750
   2      0.921  0.000  0.818     16.556  4.56   2.7      1     18.434/    18.434
   3      0.163  0.000  0.818     16.039  4.51  22.6      1     18.356/    18.356

   SET #1 of 1 TRIAL #88 of 100
   ----------------------------
   Ensemble helix_ala Euler 335.09  16.68  46.32 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.356 -0.000  0.260     19.419  5.55
   2      0.887 -0.000  0.816     19.208  5.41
   3      0.918  0.000  0.871     18.784  5.13
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #88 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.356 -0.000  0.260     17.145  5.55   0.0      1     19.419/    19.419
   2      0.887 -0.000  0.816     16.921  5.41  19.7      1     19.208/    19.208
   3      0.918  0.000  0.871     16.626  5.13  20.9      1     18.784/    18.784
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #89 of 100
   ----------------------------
   Ensemble helix_ala Euler 190.20   7.29 301.70 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 4 sites over 67.5% of top
   4 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.970  0.000  0.896     19.671  5.20
   2      0.946  0.000  0.841     19.351  5.01
   3      0.923  0.000  0.785     19.299  4.98
   #Sites = 4: output truncated to 3 sites

   Top 4 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #89 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.970  0.000  0.896     17.510  5.20   0.0      1     19.671/    19.671
   2      0.946  0.000  0.841     17.094  5.01   2.7      1     19.351/    19.351
   3      0.923  0.000  0.785     16.896  4.98   5.4      1     19.299/    19.299
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #90 of 100
   ----------------------------
   Ensemble helix_ala Euler 343.13  13.27 216.75 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 3 sites over 67.5% of top
   3 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.923 -0.000  0.867     18.766  5.19
   2      0.360 -0.000  0.256     18.640  5.11
   3      0.891 -0.000  0.811     18.426  4.97

   Top 3 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #90 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.923 -0.000  0.867     16.826  5.19   0.0      1     18.766/    18.766
   2      0.360 -0.000  0.256     16.624  5.11  21.9      1     18.640/    18.640
   3      0.891 -0.000  0.811     16.330  4.97   2.8      1     18.426/    18.426

   SET #1 of 1 TRIAL #91 of 100
   ----------------------------
   Ensemble helix_ala Euler  71.94   7.51  44.19 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There was 1 site over 67.5% of top
   1 peak selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.903  0.000  0.774     18.524  4.82

   Top 1 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #91 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There was 1 site over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.903  0.000  0.774     16.715  4.82   0.0      1     18.524/    18.524

   SET #1 of 1 TRIAL #92 of 100
   ----------------------------
   Ensemble helix_ala Euler   7.50   3.99 306.38 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.930 -0.000  0.840     20.073  5.09
   2      0.891 -0.000  0.784     19.939  5.01
   3      0.367  0.000  0.228     19.581  4.82
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #92 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.930 -0.000  0.840     17.724  5.09   0.0      1     20.073/    20.073
   2      0.891 -0.000  0.784     17.576  5.01   3.0      1     19.939/    19.939
   3      0.383  0.000  0.228     17.273  4.69  26.3      2     19.351/    19.581
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #93 of 100
   ----------------------------
   Ensemble helix_ala Euler 201.13  10.36 181.50 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 2 sites over 67.5% of top
   2 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.959 -0.000  0.865     19.807  5.68
   2      0.935  0.000  0.809     18.467  4.82

   Top 2 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #93 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.959 -0.000  0.865     17.695  5.68   0.0      1     19.807/    19.807
   2      0.935  0.000  0.809     16.012  4.82   2.7      1     18.467/    18.467

   SET #1 of 1 TRIAL #94 of 100
   ----------------------------
   Ensemble helix_ala Euler 164.92  10.21  35.12 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There was 1 site over 67.5% of top
   1 peak selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.961  0.000  0.865     19.815  5.56

   Top 1 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #94 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There was 1 site over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.961  0.000  0.865     17.674  5.56   0.0      1     19.815/    19.815

   SET #1 of 1 TRIAL #95 of 100
   ----------------------------
   Ensemble helix_ala Euler  31.16  16.73 170.22 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #96 of 100
   ----------------------------
   Ensemble helix_ala Euler 203.47   7.85 329.61 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 3 sites over 67.5% of top
   3 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.923  0.000  0.797     19.110  5.27
   2      0.947 -0.000  0.852     18.726  5.03
   3      0.970 -0.000  0.908     18.367  4.81

   Top 3 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #96 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 3 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.923  0.000  0.797     16.706  5.27   0.0      1     19.110/    19.110
   2      0.947 -0.000  0.852     16.580  5.03   2.7      1     18.726/    18.726
   3      0.970 -0.000  0.908     16.529  4.81   5.4      1     18.367/    18.367

   SET #1 of 1 TRIAL #97 of 100
   ----------------------------
   Ensemble helix_ala Euler  49.50   3.05 109.69 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 5 sites over 67.5% of top
   5 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.927 -0.000  0.850     19.698  5.00
   2      0.372 -0.000  0.239     19.231  4.74
   3      0.356  0.000  0.173     19.152  4.70
   #Sites = 5: output truncated to 3 sites

   Top 5 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #97 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 4 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.927 -0.000  0.850     17.313  5.00   0.0      1     19.698/    19.698
   2      0.372 -0.000  0.239     17.097  4.74  24.3      2     19.231/    19.231
   3      0.356  0.000  0.173     16.968  4.70  25.2      1     19.152/    19.152
   #SITES = 4: OUTPUT TRUNCATED TO 3 SITES

   SET #1 of 1 TRIAL #98 of 100
   ----------------------------
   Ensemble helix_ala Euler  38.87  16.42 176.53 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #99 of 100
   ----------------------------
   Ensemble helix_ala Euler 194.36   7.42 311.25 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 2 sites over 67.5% of top
   2 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.946  0.000  0.841     18.403  4.67
   2      0.923  0.000  0.785     18.369  4.65

   Top 2 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #99 of 100
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.946  0.000  0.841     16.349  4.67   0.0      1     18.403/    18.403
   2      0.923  0.000  0.785     16.133  4.65   2.7      1     18.369/    18.369

   SET #1 of 1 TRIAL #100 of 100
   -----------------------------
   Ensemble helix_ala Euler  18.67  16.38 209.82 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring


-------------------------
DEEP TRANSLATION FUNCTION
-------------------------

   Best TFZ is NOT over Z-score cutoff for definite solution (8.00)
   Search deep in trial orientation list

---------------------------------
DEEP TRANSLATION FUNCTION #1 OF 1
---------------------------------

   64 trial orientations in deep search


   SOLU SET 
   SOLU SPAC C 1 2 1
   SOLU TRIAL ENSEMBLE helix_ala EULER  333.515   13.127   89.564 RF   13.8 RFZ  4.30

   SOLU TRIAL ENSEMBLE helix_ala EULER   12.398   10.754  174.381 RF   13.4 RFZ  4.19

   SOLU TRIAL ENSEMBLE helix_ala EULER  341.909   13.205   94.952 RF   13.3 RFZ  4.15

   SOLU TRIAL ENSEMBLE helix_ala EULER   34.180    9.838  125.198 RF   13.1 RFZ  4.11

   SOLU TRIAL ENSEMBLE helix_ala EULER  322.708    9.654   86.767 RF   13.1 RFZ  4.09

   SOLU TRIAL ENSEMBLE helix_ala EULER  297.325    6.002   84.867 RF   12.8 RFZ  4.01

   SOLU TRIAL ENSEMBLE helix_ala EULER   15.701   13.308  116.273 RF   12.7 RFZ  3.98

   SOLU TRIAL ENSEMBLE helix_ala EULER  339.748    9.850   28.573 RF   12.6 RFZ  3.96

   SOLU TRIAL ENSEMBLE helix_ala EULER  348.137   11.615  157.104 RF   12.5 RFZ  3.94

   SOLU TRIAL ENSEMBLE helix_ala EULER  168.187    2.392   32.075 RF   12.5 RFZ  3.94

   SOLU TRIAL ENSEMBLE helix_ala EULER  215.674    4.086   53.340 RF   12.4 RFZ  3.90

   SOLU TRIAL ENSEMBLE helix_ala EULER  307.288    6.127   88.612 RF   12.4 RFZ  3.90

   SOLU TRIAL ENSEMBLE helix_ala EULER  316.857   12.870   78.639 RF   12.3 RFZ  3.88

   SOLU TRIAL ENSEMBLE helix_ala EULER    7.155   10.672  293.111 RF   12.2 RFZ  3.87

   SOLU TRIAL ENSEMBLE helix_ala EULER   40.930   13.123  132.415 RF   12.2 RFZ  3.87

   SOLU TRIAL ENSEMBLE helix_ala EULER  160.544    2.049   26.026 RF   12.2 RFZ  3.86

   SOLU TRIAL ENSEMBLE helix_ala EULER   47.817    6.302  125.152 RF   12.2 RFZ  3.85

   SOLU TRIAL ENSEMBLE helix_ala EULER  355.797   10.770  272.886 RF   12.2 RFZ  3.85

   SOLU TRIAL ENSEMBLE helix_ala EULER  332.681   11.337  282.365 RF   12.1 RFZ  3.84

   SOLU TRIAL ENSEMBLE helix_ala EULER  139.891    4.534  159.981 RF   12.1 RFZ  3.83

   SOLU TRIAL ENSEMBLE helix_ala EULER  325.132    9.004   15.598 RF   12.0 RFZ  3.80

   SOLU TRIAL ENSEMBLE helix_ala EULER   69.610    9.186  144.784 RF   12.0 RFZ  3.80

   SOLU TRIAL ENSEMBLE helix_ala EULER  287.186    5.809   81.299 RF   11.9 RFZ  3.78

   SOLU TRIAL ENSEMBLE helix_ala EULER  151.233    6.009  203.557 RF   11.9 RFZ  3.78

   SOLU TRIAL ENSEMBLE helix_ala EULER  287.621    8.835   66.849 RF   11.9 RFZ  3.77

   SOLU TRIAL ENSEMBLE helix_ala EULER  206.006    2.232  190.012 RF   11.9 RFZ  3.76

   SOLU TRIAL ENSEMBLE helix_ala EULER  169.928    3.579  171.298 RF   11.8 RFZ  3.75

   SOLU TRIAL ENSEMBLE helix_ala EULER   48.613    8.977  207.414 RF   11.8 RFZ  3.75

   SOLU TRIAL ENSEMBLE helix_ala EULER  115.051    9.071   71.133 RF   11.8 RFZ  3.73

   SOLU TRIAL ENSEMBLE helix_ala EULER   49.257   13.016  137.901 RF   11.8 RFZ  3.73

   SOLU TRIAL ENSEMBLE helix_ala EULER  354.482   11.636  319.239 RF   11.7 RFZ  3.72

   SOLU TRIAL ENSEMBLE helix_ala EULER  149.602    4.255  164.144 RF   11.7 RFZ  3.71

   SOLU TRIAL ENSEMBLE helix_ala EULER  337.378    6.389   99.642 RF   11.6 RFZ  3.70

   SOLU TRIAL ENSEMBLE helix_ala EULER  347.653    5.084  226.274 RF   11.6 RFZ  3.69

   SOLU TRIAL ENSEMBLE helix_ala EULER  217.853    3.048  109.695 RF   11.5 RFZ  3.66

   SOLU TRIAL ENSEMBLE helix_ala EULER  209.696    5.459    4.417 RF   11.5 RFZ  3.66

   SOLU TRIAL ENSEMBLE helix_ala EULER  131.641    3.048  109.695 RF   11.5 RFZ  3.66

   SOLU TRIAL ENSEMBLE helix_ala EULER  117.834    5.119  151.360 RF   11.4 RFZ  3.64

   SOLU TRIAL ENSEMBLE helix_ala EULER  152.519    1.677   20.361 RF   11.4 RFZ  3.64

   SOLU TRIAL ENSEMBLE helix_ala EULER  237.537    4.727   62.150 RF   11.4 RFZ  3.62

   SOLU TRIAL ENSEMBLE helix_ala EULER  354.747    3.048  109.695 RF   11.3 RFZ  3.62

   SOLU TRIAL ENSEMBLE helix_ala EULER   88.106    5.704  139.711 RF   11.3 RFZ  3.62

   SOLU TRIAL ENSEMBLE helix_ala EULER  342.180    5.447  218.030 RF   11.3 RFZ  3.59

   SOLU TRIAL ENSEMBLE helix_ala EULER   17.674    6.459  114.172 RF   11.2 RFZ  3.58

   SOLU TRIAL ENSEMBLE helix_ala EULER  107.688    5.371  147.630 RF   11.2 RFZ  3.57

   SOLU TRIAL ENSEMBLE helix_ala EULER  191.842    4.283  327.397 RF   11.1 RFZ  3.56

   SOLU TRIAL ENSEMBLE helix_ala EULER  159.185    9.883   95.721 RF   11.1 RFZ  3.55

   SOLU TRIAL ENSEMBLE helix_ala EULER  173.168    4.681  236.506 RF   11.1 RFZ  3.55

   SOLU TRIAL ENSEMBLE helix_ala EULER  341.057    3.048  109.695 RF   11.1 RFZ  3.55

   SOLU TRIAL ENSEMBLE helix_ala EULER  132.615    9.521   81.069 RF   11.0 RFZ  3.52

   SOLU TRIAL ENSEMBLE helix_ala EULER  227.401    1.130  209.679 RF   11.0 RFZ  3.52

   SOLU TRIAL ENSEMBLE helix_ala EULER  286.074    8.001  166.677 RF   11.0 RFZ  3.51

   SOLU TRIAL ENSEMBLE helix_ala EULER    5.582   11.900  335.780 RF   10.9 RFZ  3.50

   SOLU TRIAL ENSEMBLE helix_ala EULER  233.185    9.638  135.739 RF   10.9 RFZ  3.50

   SOLU TRIAL ENSEMBLE helix_ala EULER   57.633   12.724  143.340 RF   10.9 RFZ  3.50

   SOLU TRIAL ENSEMBLE helix_ala EULER  215.552    9.758  125.869 RF   10.9 RFZ  3.50

   SOLU TRIAL ENSEMBLE helix_ala EULER   27.756   13.089  242.653 RF   10.9 RFZ  3.50

   SOLU TRIAL ENSEMBLE helix_ala EULER  358.595   14.158  356.294 RF   10.9 RFZ  3.49

   SOLU TRIAL ENSEMBLE helix_ala EULER  223.326    9.270  200.791 RF   10.9 RFZ  3.49

   SOLU TRIAL ENSEMBLE helix_ala EULER    8.436    3.048  109.695 RF   10.9 RFZ  3.49

   SOLU TRIAL ENSEMBLE helix_ala EULER   27.736    6.430  117.817 RF   10.9 RFZ  3.49

   SOLU TRIAL ENSEMBLE helix_ala EULER   16.003    4.619  338.982 RF   10.8 RFZ  3.47

   SOLU TRIAL ENSEMBLE helix_ala EULER  221.781    1.497  201.613 RF   10.8 RFZ  3.47

   SOLU TRIAL ENSEMBLE helix_ala EULER   58.402    6.917   33.991 RF   10.8 RFZ  3.46

   SOLU TRIAL ENSEMBLE helix_ala EULER  300.157    7.445  176.336 RF   10.8 RFZ  3.46

   SOLU TRIAL ENSEMBLE helix_ala EULER  334.133   12.724  324.404 RF   10.8 RFZ  3.45

   SOLU TRIAL ENSEMBLE helix_ala EULER  322.975   12.391  307.078 RF   10.7 RFZ  3.45

   SOLU TRIAL ENSEMBLE helix_ala EULER  336.983   13.493  209.023 RF   10.7 RFZ  3.45

   SOLU TRIAL ENSEMBLE helix_ala EULER    2.091   14.689  211.940 RF   10.7 RFZ  3.44

   SOLU TRIAL ENSEMBLE helix_ala EULER  147.943    8.849  220.376 RF   10.7 RFZ  3.44

   SOLU TRIAL ENSEMBLE helix_ala EULER    7.196   16.794  111.045 RF   10.7 RFZ  3.43

   SOLU TRIAL ENSEMBLE helix_ala EULER  224.362    9.756  130.809 RF   10.6 RFZ  3.42

   SOLU TRIAL ENSEMBLE helix_ala EULER  320.501   15.892   32.973 RF   10.6 RFZ  3.41

   SOLU TRIAL ENSEMBLE helix_ala EULER  173.905    7.470  263.134 RF   10.6 RFZ  3.41

   SOLU TRIAL ENSEMBLE helix_ala EULER  326.584   16.531   82.459 RF   10.6 RFZ  3.40

   SOLU TRIAL ENSEMBLE helix_ala EULER  299.989    3.048  109.695 RF   10.5 RFZ  3.39

   SOLU TRIAL ENSEMBLE helix_ala EULER   25.077    5.196  357.343 RF   10.5 RFZ  3.39

   SOLU TRIAL ENSEMBLE helix_ala EULER   31.621   16.748  128.159 RF   10.5 RFZ  3.39

   SOLU TRIAL ENSEMBLE helix_ala EULER  350.879   16.739   99.696 RF   10.5 RFZ  3.39

   SOLU TRIAL ENSEMBLE helix_ala EULER  146.507    0.610  345.312 RF   10.5 RFZ  3.38

   SOLU TRIAL ENSEMBLE helix_ala EULER   39.383   12.616  259.518 RF   10.5 RFZ  3.37

   SOLU TRIAL ENSEMBLE helix_ala EULER  352.824    4.664  234.812 RF   10.5 RFZ  3.37

   SOLU TRIAL ENSEMBLE helix_ala EULER   31.965   15.850  225.069 RF   10.4 RFZ  3.36

   SOLU TRIAL ENSEMBLE helix_ala EULER  225.366    8.924    2.905 RF   10.4 RFZ  3.36

   SOLU TRIAL ENSEMBLE helix_ala EULER  322.679   11.361  264.741 RF   10.4 RFZ  3.35

   SOLU TRIAL ENSEMBLE helix_ala EULER  359.040   16.883  105.368 RF   10.4 RFZ  3.34

   SOLU TRIAL ENSEMBLE helix_ala EULER   43.823    6.301   19.955 RF   10.3 RFZ  3.33

   SOLU TRIAL ENSEMBLE helix_ala EULER  335.091   16.682   46.318 RF   10.3 RFZ  3.31

   SOLU TRIAL ENSEMBLE helix_ala EULER  190.196    7.286  301.697 RF   10.2 RFZ  3.31

   SOLU TRIAL ENSEMBLE helix_ala EULER  343.131   13.268  216.750 RF   10.2 RFZ  3.30

   SOLU TRIAL ENSEMBLE helix_ala EULER   71.938    7.512   44.191 RF   10.2 RFZ  3.30

   SOLU TRIAL ENSEMBLE helix_ala EULER    7.503    3.989  306.381 RF   10.2 RFZ  3.30

   SOLU TRIAL ENSEMBLE helix_ala EULER  201.129   10.360  181.497 RF   10.2 RFZ  3.29

   SOLU TRIAL ENSEMBLE helix_ala EULER  164.923   10.214   35.117 RF   10.1 RFZ  3.28

   SOLU TRIAL ENSEMBLE helix_ala EULER   31.164   16.731  170.220 RF   10.1 RFZ  3.28

   SOLU TRIAL ENSEMBLE helix_ala EULER  203.467    7.855  329.608 RF   10.1 RFZ  3.26

   SOLU TRIAL ENSEMBLE helix_ala EULER   49.504    3.048  109.695 RF   10.0 RFZ  3.25

   SOLU TRIAL ENSEMBLE helix_ala EULER   38.872   16.422  176.527 RF   10.0 RFZ  3.25

   SOLU TRIAL ENSEMBLE helix_ala EULER  194.360    7.423  311.252 RF   10.0 RFZ  3.25

   SOLU TRIAL ENSEMBLE helix_ala EULER   18.666   16.380  209.819 RF    9.9 RFZ  3.22

   SOLU TRIAL ENSEMBLE helix_ala EULER  355.710   16.825   12.723 RF    9.9 RFZ  3.22 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   19.503   15.560   17.281 RF    9.9 RFZ  3.21 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER    1.987   17.158   20.417 RF    9.9 RFZ  3.21 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  159.272    8.260  236.577 RF    9.9 RFZ  3.21 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  153.648    8.617  228.443 RF    9.8 RFZ  3.19 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   44.047   13.965   21.222 RF    9.8 RFZ  3.19 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  290.196    7.223  325.481 RF    9.8 RFZ  3.18 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  340.398   16.117  191.712 RF    9.7 RFZ  3.17 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   50.320   11.717  318.869 RF    9.7 RFZ  3.16 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   45.577   12.689  351.466 RF    9.7 RFZ  3.15 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  270.100    6.848  276.462 RF    9.6 RFZ  3.12 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  358.463   17.458   64.847 RF    9.5 RFZ  3.10 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   89.430    8.309   55.327 RF    9.5 RFZ  3.10 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  245.729    9.653   26.131 RF    9.4 RFZ  3.09 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  315.377   13.204  216.503 RF    9.4 RFZ  3.08 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  343.987   18.129  132.599 RF    9.3 RFZ  3.05 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  238.976    9.766   17.625 RF    9.2 RFZ  3.03 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   23.146   20.144  122.975 RF    9.2 RFZ  3.03 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  257.869    7.343  247.276 RF    9.2 RFZ  3.03 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  231.018   12.452   81.921 RF    9.2 RFZ  3.02 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   14.410   17.873   77.824 RF    9.2 RFZ  3.02 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   89.895    6.838  278.721 RF    9.1 RFZ  3.00 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  161.365   11.901  151.941 RF    9.1 RFZ  3.00 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   56.011   11.759  327.031 RF    9.1 RFZ  2.99 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  113.633   10.200  183.395 RF    9.1 RFZ  2.98 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   82.424    6.967  258.642 RF    9.0 RFZ  2.97 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  284.024   11.740   56.108 RF    8.9 RFZ  2.94 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  330.100   18.324  122.494 RF    8.9 RFZ  2.94 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  298.996   12.717  124.962 RF    8.9 RFZ  2.93 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  109.648   12.708  118.316 RF    8.8 RFZ  2.92 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   46.558   15.850  182.901 RF    8.8 RFZ  2.91 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  343.244   20.046   93.353 RF    8.8 RFZ  2.91 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   15.168   20.160  117.037 RF    8.8 RFZ  2.91 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  273.671   12.887  108.687 RF    8.8 RFZ  2.90 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  180.312   10.742   47.348 RF    8.7 RFZ  2.89 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   40.305   16.025   39.867 RF    8.6 RFZ  2.85 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   71.640   11.774   25.620 RF    8.6 RFZ  2.85 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  176.533   10.786  274.197 RF    8.5 RFZ  2.83 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  287.854   12.322  183.773 RF    8.4 RFZ  2.80 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  335.166   18.625  168.651 RF    8.4 RFZ  2.80 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   99.975   10.807  172.397 RF    8.4 RFZ  2.80 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  318.853   16.531  169.839 RF    8.4 RFZ  2.80 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  280.433   12.667  177.452 RF    8.4 RFZ  2.79 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   78.791   12.134   32.204 RF    8.4 RFZ  2.79 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  301.670   12.684  272.079 RF    8.3 RFZ  2.77 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   28.198   18.158   88.021 RF    8.3 RFZ  2.77 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  181.487   10.815  282.989 RF    8.2 RFZ  2.74 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  258.853   10.292   37.654 RF    8.2 RFZ  2.73 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   65.052   13.016   15.219 RF    8.1 RFZ  2.72 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   60.833   12.576  294.376 RF    8.1 RFZ  2.72 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER    9.941   23.263  177.401 RF    8.1 RFZ  2.71 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER    5.950   24.379  140.015 RF    8.1 RFZ  2.71 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  186.425   10.701  291.795 RF    8.0 RFZ  2.68 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   92.809   12.891  107.480 RF    8.0 RFZ  2.67 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  348.437   18.053  266.274 RF    7.9 RFZ  2.67 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   15.021   27.009  117.522 RF    7.9 RFZ  2.67 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   45.389   18.436   99.771 RF    7.9 RFZ  2.66 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   12.297   23.603   52.363 RF    7.9 RFZ  2.65 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  355.948   21.004  176.679 RF    7.9 RFZ  2.65 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  160.758   11.447  248.688 RF    7.8 RFZ  2.63 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  294.916   13.573  193.710 RF    7.8 RFZ  2.63 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   39.054   19.985  134.959 RF    7.7 RFZ  2.61 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER   16.733   22.829  184.792 RF    7.7 RFZ  2.60 # DEEP

   SOLU TRIAL ENSEMBLE helix_ala EULER  157.393   16.382   69.617 RF    7.6 RFZ  2.59 # DEEP

   Scoring 656 randomly sampled orientations and translations
   Spreading calculation onto 7 threads.
   Generating Statistics for TF SET #1 of 1
   0%                       100%
   |=========================| DONE

   Mean Score (Sigma):       9.05   ( 2.14)

   SET #1 of 1 TRIAL #101 of 164 (TRIAL #1 of 64 deep)
   ---------------------------------------------------
   Ensemble helix_ala Euler 355.71  16.83  12.72 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 2 sites over 67.5% of top
   2 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.938 -0.000  0.916     18.806  5.03
   2      0.907  0.000  0.860     18.359  4.75

   Top 2 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #101 of 164 (TRIAL #1 of 64 deep)
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.938 -0.000  0.916     16.757  5.03   0.0      1     18.806/    18.806
   2      0.907  0.000  0.860     16.268  4.75   2.8      1     18.359/    18.359

   SET #1 of 1 TRIAL #102 of 164 (TRIAL #2 of 64 deep)
   ---------------------------------------------------
   Ensemble helix_ala Euler  19.50  15.56  17.28 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There was 1 site over 67.5% of top
   1 peak selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.919  0.000  0.870     18.822  5.68

   Top 1 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #102 of 164 (TRIAL #2 of 64 deep)
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There was 1 site over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.919  0.000  0.870     17.057  5.68   0.0      1     18.822/    18.822

   SET #1 of 1 TRIAL #103 of 164 (TRIAL #3 of 64 deep)
   ---------------------------------------------------
   Ensemble helix_ala Euler   1.99  17.16  20.42 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There was 1 site over 67.5% of top
   1 peak selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.914 -0.000  0.872     19.064  5.31

   Top 1 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #103 of 164 (TRIAL #3 of 64 deep)
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There was 1 site over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.914 -0.000  0.872     17.033  5.31   0.0      1     19.064/    19.064

   SET #1 of 1 TRIAL #104 of 164 (TRIAL #4 of 64 deep)
   ---------------------------------------------------
   Ensemble helix_ala Euler 159.27   8.26 236.58 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 2 sites over 67.5% of top
   2 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.407  0.000  0.252     18.716  5.21
   2      0.931 -0.000  0.808     18.202  4.88

   Top 2 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #104 of 164 (TRIAL #4 of 64 deep)
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.407  0.000  0.252     16.370  5.21   0.0      1     18.716/    18.716
   2      0.931 -0.000  0.808     15.967  4.88  28.9      1     18.202/    18.202

   SET #1 of 1 TRIAL #105 of 164 (TRIAL #5 of 64 deep)
   ---------------------------------------------------
   Ensemble helix_ala Euler 153.65   8.62 228.44 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 2 sites over 67.5% of top
   2 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.954  0.000  0.864     18.356  5.17
   2      0.931  0.000  0.808     18.189  5.07

   Top 2 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #105 of 164 (TRIAL #5 of 64 deep)
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.954  0.000  0.864     16.393  5.17   0.0      1     18.356/    18.356
   2      0.931  0.000  0.808     15.996  5.07   2.7      1     18.189/    18.189

   SET #1 of 1 TRIAL #106 of 164 (TRIAL #6 of 64 deep)
   ---------------------------------------------------
   Ensemble helix_ala Euler  44.05  13.96  21.22 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #107 of 164 (TRIAL #7 of 64 deep)
   ---------------------------------------------------
   Ensemble helix_ala Euler 290.20   7.22 325.48 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #108 of 164 (TRIAL #8 of 64 deep)
   ---------------------------------------------------
   Ensemble helix_ala Euler 340.40  16.12 191.71 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #109 of 164 (TRIAL #9 of 64 deep)
   ---------------------------------------------------
   Ensemble helix_ala Euler  50.32  11.72 318.87 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #110 of 164 (TRIAL #10 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  45.58  12.69 351.47 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #111 of 164 (TRIAL #11 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 270.10   6.85 276.46 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #112 of 164 (TRIAL #12 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 358.46  17.46  64.85 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 2 sites over 67.5% of top
   2 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.891  0.000  0.827     19.018  5.41
   2      0.922 -0.000  0.883     18.606  5.17

   Top 2 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #112 of 164 (TRIAL #12 of 64 deep)
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.891  0.000  0.827     16.651  5.41   0.0      1     19.018/    19.018
   2      0.922 -0.000  0.883     16.450  5.17   2.8      1     18.606/    18.606

   SET #1 of 1 TRIAL #113 of 164 (TRIAL #13 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  89.43   8.31  55.33 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There was 1 site over 67.5% of top
   1 peak selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.939 -0.000  0.853     18.271  5.17

   Top 1 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #113 of 164 (TRIAL #13 of 64 deep)
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There was 1 site over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.939 -0.000  0.853     16.446  5.17   0.0      1     18.271/    18.271

   SET #1 of 1 TRIAL #114 of 164 (TRIAL #14 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 245.73   9.65  26.13 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #115 of 164 (TRIAL #15 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 315.38  13.20 216.50 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #116 of 164 (TRIAL #16 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 343.99  18.13 132.60 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #117 of 164 (TRIAL #17 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 238.98   9.77  17.63 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #118 of 164 (TRIAL #18 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  23.15  20.14 122.98 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #119 of 164 (TRIAL #19 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 257.87   7.34 247.28 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #120 of 164 (TRIAL #20 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 231.02  12.45  81.92 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #121 of 164 (TRIAL #21 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  14.41  17.87  77.82 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #122 of 164 (TRIAL #22 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  89.90   6.84 278.72 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There was 1 site over 67.5% of top
   1 peak selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.391 -0.000  0.241     17.977  5.44

   Top 1 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #122 of 164 (TRIAL #22 of 64 deep)
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There was 1 site over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.391 -0.000  0.241     16.363  5.44   0.0      1     17.977/    17.977

   SET #1 of 1 TRIAL #123 of 164 (TRIAL #23 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 161.37  11.90 151.94 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #124 of 164 (TRIAL #24 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  56.01  11.76 327.03 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #125 of 164 (TRIAL #25 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 113.63  10.20 183.40 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #126 of 164 (TRIAL #26 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  82.42   6.97 258.64 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #127 of 164 (TRIAL #27 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 284.02  11.74  56.11 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #128 of 164 (TRIAL #28 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 330.10  18.32 122.49 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #129 of 164 (TRIAL #29 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 299.00  12.72 124.96 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #130 of 164 (TRIAL #30 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 109.65  12.71 118.32 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #131 of 164 (TRIAL #31 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  46.56  15.85 182.90 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #132 of 164 (TRIAL #32 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 343.24  20.05  93.35 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #133 of 164 (TRIAL #33 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  15.17  20.16 117.04 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #134 of 164 (TRIAL #34 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 273.67  12.89 108.69 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #135 of 164 (TRIAL #35 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 180.31  10.74  47.35 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There was 1 site over 67.5% of top
   1 peak selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.384 -0.000  0.199     20.106  6.61

   Top 1 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #135 of 164 (TRIAL #35 of 64 deep)
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There was 1 site over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.384 -0.000  0.199     18.094  6.61   0.0      1     20.106/    20.106

   SET #1 of 1 TRIAL #136 of 164 (TRIAL #36 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  40.31  16.03  39.87 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #137 of 164 (TRIAL #37 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  71.64  11.77  25.62 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #138 of 164 (TRIAL #38 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 176.53  10.79 274.20 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There was 1 site over 67.5% of top
   1 peak selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.970 -0.000  0.887     17.892  5.35

   Top 1 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #138 of 164 (TRIAL #38 of 64 deep)
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There was 1 site over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.970 -0.000  0.887     15.833  5.35   0.0      1     17.892/    17.892

   SET #1 of 1 TRIAL #139 of 164 (TRIAL #39 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 287.85  12.32 183.77 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #140 of 164 (TRIAL #40 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 335.17  18.63 168.65 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #141 of 164 (TRIAL #41 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  99.97  10.81 172.40 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #142 of 164 (TRIAL #42 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 318.85  16.53 169.84 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #143 of 164 (TRIAL #43 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 280.43  12.67 177.45 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #144 of 164 (TRIAL #44 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  78.79  12.13  32.20 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #145 of 164 (TRIAL #45 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 301.67  12.68 272.08 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #146 of 164 (TRIAL #46 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  28.20  18.16  88.02 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #147 of 164 (TRIAL #47 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 181.49  10.81 282.99 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   There were 2 sites over 67.5% of top
   2 peaks selected
   The sites over 67.5% are:
   #     Frac X Frac Y Frac Z    FSS   Z-score
   1      0.392  0.000  0.221     17.922  5.47
   2      0.946  0.000  0.832     17.864  5.44

   Top 2 translations before clustering will be rescored
   Spreading calculation onto 7 threads.
   Calculating Likelihood for TF SET #1 of 1 TRIAL #147 of 164 (TRIAL #47 of 64 deep)
   0% 100%
   |==| DONE

   Top Peaks With Clustering
   Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
   There were 2 sites over 75% of top
   The sites over 75% are:
   #     Frac X Frac Y Frac Z    LLG   Z-score Split #Group  FSS-this-xyz/FSS-top
   1      0.392  0.000  0.221     15.672  5.47   0.0      1     17.922/    17.922
   2      0.946  0.000  0.832     15.413  5.44  29.2      1     17.864/    17.864

   SET #1 of 1 TRIAL #148 of 164 (TRIAL #48 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 258.85  10.29  37.65 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #149 of 164 (TRIAL #49 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  65.05  13.02  15.22 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #150 of 164 (TRIAL #50 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  60.83  12.58 294.38 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #151 of 164 (TRIAL #51 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler   9.94  23.26 177.40 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #152 of 164 (TRIAL #52 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler   5.95  24.38 140.01 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #153 of 164 (TRIAL #53 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 186.42  10.70 291.80 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #154 of 164 (TRIAL #54 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  92.81  12.89 107.48 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #155 of 164 (TRIAL #55 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 348.44  18.05 266.27 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #156 of 164 (TRIAL #56 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  15.02  27.01 117.52 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #157 of 164 (TRIAL #57 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  45.39  18.44  99.77 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #158 of 164 (TRIAL #58 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  12.30  23.60  52.36 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #159 of 164 (TRIAL #59 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 355.95  21.00 176.68 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #160 of 164 (TRIAL #60 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 160.76  11.45 248.69 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #161 of 164 (TRIAL #61 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 294.92  13.57 193.71 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #162 of 164 (TRIAL #62 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  39.05  19.98 134.96 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #163 of 164 (TRIAL #63 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler  16.73  22.83 184.79 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring

   SET #1 of 1 TRIAL #164 of 164 (TRIAL #64 of 64 deep)
   ----------------------------------------------------
   Ensemble helix_ala Euler 157.39  16.38  69.62 

   Doing Fast Translation Function FFT...
      Done

   Current Top Packing Fast Translation Function FSS = 21.93 (TFZ=5.0)
   Current Top (ML) Packing Translation Function LLG = 19.71 (TFZ=5.0)

   Top Peaks Without Clustering
   Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
   No peaks within selection criteria
   No translations within selection criteria for rescoring


------------------------------------------------------------------------------------------
Advisory: The top solution from a FTF did not pack
------------------------------------------------------------------------------------------



------------------------------------------------------------------------------------------
Advisory: The top solution from a TF rescoring did not pack
------------------------------------------------------------------------------------------



   Translation Function Results
   Top1: ENSEMBLE helix_ala EULER 15.701 13.308 116.273 FRAC 0.938 -0.000 0.901 TF=19.7


   Translation Function Table
   --------------------------
   SET ROT*deep   Top   (Z)     Second   (Z)      Third   (Z) SpaceGroup  Ensemble
     1   1       19.1  3.97       18.5  3.52       18.3  3.48 C 1 2 1  helix_al   
     1   2       18.0  3.37       17.8  3.34       17.8  3.36 C 1 2 1  helix_al   
     1   3       17.9  3.63       17.6  3.43       17.5  3.40 C 1 2 1  helix_al   
     1   4       18.1  3.55       18.0  3.75       18.0  3.65 C 1 2 1  helix_al   
     1   5       18.5  4.04       17.9  3.48       17.8  3.45 C 1 2 1  helix_al   
     1   6       18.4  4.15       17.8  3.65       16.9  3.21 C 1 2 1  helix_al   
     1   7       19.7  4.99       19.2  4.78       17.2  3.47 C 1 2 1  helix_al   
     1   8       19.2  4.71       19.0  4.69       18.3  4.09 C 1 2 1  helix_al   
     1   9       18.4  4.49       17.9  3.92       17.8  3.94 C 1 2 1  helix_al   
     1  10       19.4  4.71       18.5  4.34       17.3  3.51 C 1 2 1  helix_al   
     1  11       19.0  4.73       18.8  4.41       18.7  4.57 C 1 2 1  helix_al   
     1  12       18.9  4.79       18.4  4.25       18.1  4.17 C 1 2 1  helix_al   
     1  13       19.5  5.47       18.6  4.71       17.2  3.92 C 1 2 1  helix_al   
     1  14       19.7  5.02       18.2  4.43       18.1  4.10 C 1 2 1  helix_al   
     1  15       19.3  5.31       18.7  4.91          -     - C 1 2 1  helix_al   
     1  16       19.2  4.87       19.0  4.96       18.9  4.91 C 1 2 1  helix_al   
     1  17       19.0  4.92       19.0  4.77       18.8  4.44 C 1 2 1  helix_al   
     1  18       19.3  4.88       18.9  4.71       18.8  4.74 C 1 2 1  helix_al   
     1  19       19.3  5.42       18.8  5.22       18.7  4.92 C 1 2 1  helix_al   
     1  20       19.2  5.08       18.5  4.50       18.2  4.33 C 1 2 1  helix_al   
     1  21       19.1  5.04       19.1  5.05       18.4  4.68 C 1 2 1  helix_al   
     1  22       19.6  5.53          -     -          -     - C 1 2 1  helix_al   
     1  23       19.1  4.92       19.1  4.96       18.2  4.57 C 1 2 1  helix_al   
     1  24       19.2  5.29       18.8  4.90       18.3  4.91 C 1 2 1  helix_al   
     1  25       19.0  5.44       17.8  4.52       17.1  4.04 C 1 2 1  helix_al   
     1  26       19.0  5.19       18.6  4.69       18.2  4.47 C 1 2 1  helix_al   
     1  27       18.7  4.81       17.5  4.32       17.3  3.99 C 1 2 1  helix_al   
     1  28       18.2  4.67       18.0  4.75       17.7  4.38 C 1 2 1  helix_al   
     1  29       19.2  5.59       18.7  5.51       17.3  4.52 C 1 2 1  helix_al   
     1  30       18.7  5.43       17.9  5.00          -     - C 1 2 1  helix_al   
     1  31       19.5  5.36       19.3  5.16       18.7  5.12 C 1 2 1  helix_al   
     1  32       19.2  5.34       18.3  4.89       18.2  4.72 C 1 2 1  helix_al   
     1  33       18.7  4.80       18.6  4.83       18.5  4.98 C 1 2 1  helix_al   
     1  34       19.2  5.18       18.1  4.40       18.1  4.41 C 1 2 1  helix_al   
     1  35       19.0  5.17       18.5  4.66       17.3  4.16 C 1 2 1  helix_al   
     1  36       18.2  4.86       17.8  4.76       17.4  4.57 C 1 2 1  helix_al   
     1  37       18.6  4.81       18.1  4.60       17.8  4.52 C 1 2 1  helix_al   
     1  38       19.5  5.83       18.1  4.82       17.4  4.63 C 1 2 1  helix_al   
     1  39       18.8  5.10       18.7  5.12       18.4  5.07 C 1 2 1  helix_al   
     1  40       19.1  5.50       18.3  5.12       17.8  4.64 C 1 2 1  helix_al   
     1  41       18.5  4.58       18.0  4.37       17.6  4.14 C 1 2 1  helix_al   
     1  42       18.8  5.25       17.8  4.49       16.8  4.08 C 1 2 1  helix_al   
     1  43       18.5  4.98       17.7  4.55       17.5  4.54 C 1 2 1  helix_al   
     1  44       19.0  5.36       18.4  5.05       18.2  4.84 C 1 2 1  helix_al   
     1  45       18.5  5.26       17.8  4.74       17.3  4.52 C 1 2 1  helix_al   
     1  46       18.4  5.15       17.0  4.37       16.5  3.95 C 1 2 1  helix_al   
     1  47       18.1  5.17       17.3  4.70       17.1  4.69 C 1 2 1  helix_al   
     1  48       17.8  4.83       17.5  4.60       17.2  4.53 C 1 2 1  helix_al   
     1  49       18.6  4.97       18.3  4.89       18.0  4.66 C 1 2 1  helix_al   
     1  50       18.6  5.98       18.4  5.78       17.8  5.17 C 1 2 1  helix_al   
     1  51       18.2  4.97       17.9  4.81       17.7  4.69 C 1 2 1  helix_al   
     1  52       18.5  5.75       18.1  5.33       17.0  4.58 C 1 2 1  helix_al   
     1  53       18.5  5.32       17.3  4.54       16.6  4.38 C 1 2 1  helix_al   
     1  54       18.5  5.78       18.0  5.51       17.1  4.79 C 1 2 1  helix_al   
     1  55       16.8  4.86       16.8  4.76          -     - C 1 2 1  helix_al   
     1  56       18.3  5.20       16.7  4.31          -     - C 1 2 1  helix_al   
     1  57       18.0  5.39       17.0  4.59       17.0  4.78 C 1 2 1  helix_al   
     1  58       19.0  5.67       18.8  5.49       17.5  4.81 C 1 2 1  helix_al   
     1  59       17.0  4.88       16.8  4.46       16.6  4.36 C 1 2 1  helix_al   
     1  60       18.2  4.99       17.7  4.78       17.1  4.33 C 1 2 1  helix_al   
     1  61       18.6  5.16       17.7  4.80       16.7  4.02 C 1 2 1  helix_al   
     1  62       18.3  4.95       17.8  4.88       17.3  4.58 C 1 2 1  helix_al   
     1  63       17.9  5.05       17.5  4.65       17.4  4.54 C 1 2 1  helix_al   
     1  64       17.6  4.91       17.3  4.86       16.9  4.50 C 1 2 1  helix_al   
     1  65       18.8  5.76       17.6  5.05       17.4  4.73 C 1 2 1  helix_al   
     1  66       18.1  5.49       17.2  4.91       16.5  4.57 C 1 2 1  helix_al   
     1  67       17.0  5.07       16.8  4.84          -     - C 1 2 1  helix_al   
     1  68          -     -          -     -          -     - C 1 2 1  helix_al   
     1  69       18.3  5.39       17.4  5.05       17.2  4.73 C 1 2 1  helix_al   
     1  70       17.1  5.09       17.0  5.06          -     - C 1 2 1  helix_al   
     1  71       16.9  4.89          -     -          -     - C 1 2 1  helix_al   
     1  72       18.3  5.85       17.3  5.26       16.8  4.68 C 1 2 1  helix_al   
     1  73       17.3  5.53          -     -          -     - C 1 2 1  helix_al   
     1  74       17.6  5.05       17.2  4.76       17.0  4.82 C 1 2 1  helix_al   
     1  75       17.5  5.59          -     -          -     - C 1 2 1  helix_al   
     1  76       17.7  4.83       17.7  4.96       17.2  4.60 C 1 2 1  helix_al   
     1  77       18.0  5.18       16.7  4.56       16.7  4.44 C 1 2 1  helix_al   
     1  78          -     -          -     -          -     - C 1 2 1  helix_al   
     1  79       17.6  5.43       17.3  5.09          -     - C 1 2 1  helix_al   
     1  80       18.5  5.37       17.7  4.95       17.6  5.03 C 1 2 1  helix_al   
     1  81          -     -          -     -          -     - C 1 2 1  helix_al   
     1  82       17.2  4.66       16.5  4.20          -     - C 1 2 1  helix_al   
     1  83          -     -          -     -          -     - C 1 2 1  helix_al   
     1  84          -     -          -     -          -     - C 1 2 1  helix_al   
     1  85       17.0  5.14          -     -          -     - C 1 2 1  helix_al   
     1  86       17.5  5.29       16.4  4.44       16.3  4.42 C 1 2 1  helix_al   
     1  87       16.9  4.75       16.6  4.56       16.0  4.51 C 1 2 1  helix_al   
     1  88       17.1  5.55       16.9  5.41       16.6  5.13 C 1 2 1  helix_al   
     1  89       17.5  5.20       17.1  5.01       16.9  4.98 C 1 2 1  helix_al   
     1  90       16.8  5.19       16.6  5.11       16.3  4.97 C 1 2 1  helix_al   
     1  91       16.7  4.82          -     -          -     - C 1 2 1  helix_al   
     1  92       17.7  5.09       17.6  5.01       17.3  4.69 C 1 2 1  helix_al   
     1  93       17.7  5.68       16.0  4.82          -     - C 1 2 1  helix_al   
     1  94       17.7  5.56          -     -          -     - C 1 2 1  helix_al   
     1  95          -     -          -     -          -     - C 1 2 1  helix_al   
     1  96       16.7  5.27       16.6  5.03       16.5  4.81 C 1 2 1  helix_al   
     1  97       17.3  5.00       17.1  4.74       17.0  4.70 C 1 2 1  helix_al   
     1  98          -     -          -     -          -     - C 1 2 1  helix_al   
     1  99       16.3  4.67       16.1  4.65          -     - C 1 2 1  helix_al   
     1 100          -     -          -     -          -     - C 1 2 1  helix_al   
     1 101*      16.8  5.03       16.3  4.75          -     - C 1 2 1  helix_al   
     1 102*      17.1  5.68          -     -          -     - C 1 2 1  helix_al   
     1 103*      17.0  5.31          -     -          -     - C 1 2 1  helix_al   
     1 104*      16.4  5.21       16.0  4.88          -     - C 1 2 1  helix_al   
     1 105*      16.4  5.17       16.0  5.07          -     - C 1 2 1  helix_al   
     1 106*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 107*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 108*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 109*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 110*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 111*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 112*      16.7  5.41       16.4  5.17          -     - C 1 2 1  helix_al   
     1 113*      16.4  5.17          -     -          -     - C 1 2 1  helix_al   
     1 114*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 115*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 116*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 117*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 118*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 119*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 120*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 121*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 122*      16.4  5.44          -     -          -     - C 1 2 1  helix_al   
     1 123*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 124*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 125*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 126*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 127*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 128*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 129*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 130*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 131*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 132*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 133*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 134*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 135*      18.1  6.61          -     -          -     - C 1 2 1  helix_al   
     1 136*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 137*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 138*      15.8  5.35          -     -          -     - C 1 2 1  helix_al   
     1 139*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 140*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 141*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 142*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 143*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 144*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 145*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 146*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 147*      15.7  5.47       15.4  5.44          -     - C 1 2 1  helix_al   
     1 148*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 149*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 150*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 151*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 152*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 153*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 154*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 155*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 156*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 157*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 158*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 159*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 160*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 161*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 162*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 163*         -     -          -     -          -     - C 1 2 1  helix_al   
     1 164*         -     -          -     -          -     - C 1 2 1  helix_al   
   --- ---

---------------
FINAL SELECTION
---------------

   LLG will be used for purge, not FSS
   Top TF  = 19.71
   Top TFZ = 6.61
   Mean TF = 9.05
   Percent used for purge = 75%
   Cutoff for acceptance = 17.0
      TFZ used for final selection = 8
         Number of solutions over TF final cutoff  = 276
         Number of solutions over TFZ final cutoff = 0
         Number of solutions over TF & TFZ cutoff  = 0
   Number of solutions stored before final selection = 402
   Number of solutions stored (deleted) after final selection = 276 (126)


$TABLE : Translation Function Component #1 (helix_ala):
$GRAPHS 
:TF Number vs LL-gain:AUTO:1,2: :TF Number vs Z-Score:AUTO:1,3: 
$$
Number LLG Z-Score
$$ loggraph $$
1      19.71  4.99
2      19.66  5.02
3      19.60  5.53
4      19.49  5.47
5      19.47  5.36
6      19.47  5.83
7      19.40  4.71
8      19.32  5.42
9      19.30  5.31
10      19.27  4.88
11      19.25  5.16
12      19.23  4.87
13      19.21  4.71
14      19.20  5.34
15      19.20  5.18
16      19.19  5.29
17      19.19  4.78
18      19.19  5.08
19      19.16  5.59
20      19.13  3.97
21      19.12  5.04
22      19.09  4.92
23      19.07  5.05
24      19.06  4.96
25      19.06  5.50
26      19.05  4.73
27      19.05  5.44
28      19.04  5.19
29      19.04  5.17
30      19.04  4.92
31      19.03  4.96
32      19.02  5.36
33      18.99  4.69
34      18.98  5.67
35      18.96  4.77
36      18.93  4.79
37      18.92  4.71
38      18.88  4.91
39      18.84  4.44
40      18.80  5.49
41      18.79  5.76
42      18.77  5.25
43      18.77  4.74
44      18.76  5.22
45      18.76  4.41
46      18.76  5.10
47      18.75  4.90
48      18.73  4.80
49      18.72  4.91
50      18.71  5.12
51      18.71  4.57
52      18.70  5.51
53      18.69  4.92
54      18.68  4.81
55      18.68  5.12
56      18.67  5.43
57      18.64  5.98
58      18.63  5.16
59      18.62  4.71
60      18.59  4.81
61      18.57  4.69
62      18.56  4.83
63      18.56  4.97
64      18.55  4.50
65      18.54  5.32
66      18.54  5.26
67      18.52  4.34
68      18.51  4.46
69      18.51  4.98
70      18.50  4.98
71      18.49  5.75
72      18.48  4.58
73      18.47  5.78
74      18.46  5.37
75      18.46  3.52
76      18.45  4.04
77      18.45  4.66
78      18.44  4.49
79      18.43  5.78
80      18.41  4.25
81      18.41  5.05
82      18.40  4.15
83      18.40  5.07
84      18.39  5.15
85      18.38  4.68
86      18.33  5.85
87      18.32  4.89
88      18.30  4.91
89      18.28  5.20
90      18.28  5.39
91      18.28  3.48
92      18.26  4.09
93      18.26  4.95
94      18.26  5.12
95      18.26  4.89
96      18.25  4.64
97      18.25  4.43
98      18.24  4.42
99      18.24  4.72
100      18.23  4.84
101      18.22  4.99
102      18.21  4.97
103      18.19  4.67
104      18.19  4.86
105      18.18  4.33
106      18.17  4.57
107      18.17  4.47
108      18.16  3.41
109      18.14  4.40
110      18.13  5.49
111      18.12  4.60
112      18.10  4.82
113      18.10  5.17
114      18.10  4.65
115      18.09  6.61
116      18.08  4.10
117      18.08  3.55
118      18.07  5.33
119      18.07  4.41
120      18.05  4.17
121      18.04  3.75
122      18.04  4.37
123      18.04  3.65
124      18.04  5.51
125      18.03  3.29
126      18.02  4.75
127      18.00  4.65
128      18.00  3.59
129      18.00  4.23
130      18.00  4.44
131      18.00  5.18
132      17.99  3.63
133      17.98  3.37
134      17.96  5.39
135      17.96  4.66
136      17.94  5.05
137      17.91  5.00
138      17.90  3.49
139      17.90  4.06
140      17.88  3.48
141      17.87  3.63
142      17.87  4.81
143      17.87  3.92
144      17.87  4.61
145      17.84  4.83
146      17.83  4.76
147      17.83  4.57
148      17.83  4.52
149      17.82  3.94
150      17.81  3.45
151      17.81  3.34
152      17.80  3.47
153      17.79  4.52
154      17.79  5.17
155      17.77  3.36
156      17.77  4.26
157      17.76  4.88
158      17.76  4.74
159      17.76  3.65
160      17.76  4.49
161      17.75  4.64
162      17.74  3.14
163      17.72  5.09
164      17.72  4.69
165      17.71  4.38
166      17.71  4.95
167      17.70  3.89
168      17.70  4.55
169      17.70  5.68
170      17.69  4.78
171      17.68  4.83
172      17.68  4.96
173      17.67  5.56
174      17.66  4.80
175      17.65  5.05
176      17.64  3.43
177      17.64  3.43
178      17.62  4.19
179      17.61  5.05
180      17.61  3.99
181      17.60  4.14
182      17.58  3.40
183      17.58  5.01
184      17.57  5.43
185      17.57  4.91
186      17.57  3.31
187      17.57  5.03
188      17.55  3.40
189      17.55  4.65
190      17.54  4.60
191      17.54  3.68
192      17.53  4.32
193      17.53  5.29
194      17.53  2.99
195      17.53  3.88
196      17.51  5.20
197      17.51  5.59
198      17.49  3.03
199      17.49  4.12
200      17.48  4.73
201      17.47  3.97
202      17.46  4.81
203      17.45  4.54
204      17.45  3.18
205      17.44  5.05
206      17.44  4.63
207      17.42  3.09
208      17.37  4.73
209      17.37  3.24
210      17.36  4.57
211      17.35  4.54
212      17.34  3.90
213      17.34  4.70
214      17.34  4.86
215      17.33  5.53
216      17.33  5.09
217      17.33  4.52
218      17.33  4.54
219      17.31  5.00
220      17.31  4.58
221      17.31  3.64
222      17.31  4.43
223      17.30  4.52
224      17.29  3.51
225      17.29  4.75
226      17.28  3.68
227      17.27  4.69
228      17.27  4.34
229      17.27  5.26
230      17.27  4.16
231      17.26  3.99
232      17.25  4.03
233      17.24  3.92
234      17.24  4.26
235      17.24  3.99
236      17.24  4.60
237      17.23  3.95
238      17.23  3.22
239      17.22  4.73
240      17.21  4.91
241      17.21  4.53
242      17.20  4.01
243      17.20  4.14
244      17.19  4.28
245      17.19  4.56
246      17.19  4.76
247      17.19  3.61
248      17.19  4.66
249      17.18  3.47
250      17.17  3.63
251      17.17  4.27
252      17.16  3.91
253      17.16  3.90
254      17.15  3.84
255      17.15  3.44
256      17.15  4.69
257      17.15  5.55
258      17.14  4.33
259      17.14  3.18
260      17.13  3.98
261      17.12  3.11
262      17.10  5.09
263      17.10  4.74
264      17.09  5.01
265      17.09  4.23
266      17.08  4.79
267      17.07  3.02
268      17.07  4.04
269      17.07  3.25
270      17.06  3.57
271      17.06  3.38
272      17.06  4.10
273      17.06  4.44
274      17.06  5.68
275      17.05  3.10
276      17.05  4.59
$$

------------
OUTPUT FILES
------------

   No files output

CPU Time: 0 days 0 hrs 0 mins 21.64 secs (     21.64 secs)
Finished: Mon Jun 28 00:36:23 2021

******************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT PACKING ANALYSIS                        2.8.3 ***
******************************************************************************************


---------
ENSEMBLES
---------

   Trace Generation
   ----------------
   Ensemble        Trace-type  Length      Sampling Close-contact
   helix_ala       all-atom        70          1.50          1.00

-----------------
ENSEMBLE SYMMETRY
-----------------

   Ensemble "helix_ala" Point Group: 1

   Clash background has been packed at 10.00%

----------------
PACKING FUNCTION
----------------

   There are 276 solutions to pack
   Spreading calculation onto 7 threads.
   Packing analysis
   0%                                       100%
   |=========================================| DONE


   Packing Table
   -------------
   Solutions accepted if pairwise clashes less than 10 % of trace atoms
   #in  #out Clash-% Symm TF-SET  ROT TFpk#        TF    TFZ    SpaceGroup 
   1    ---  >11.43  --       1     7    1         19.71  4.99  C 1 2 1    
   2    ---  >11.43  --       1    14    1         19.66  5.02  C 1 2 1    
   3    ---  >11.43  --       1    22    1         19.60  5.53  C 1 2 1    
   4    ---  >11.43  --       1    13    1         19.49  5.47  C 1 2 1    
   5    ---  >11.43  --       1    31    1         19.47  5.36  C 1 2 1    
   6    ---  >11.43  --       1    38    1         19.47  5.83  C 1 2 1    
   7    ---  >11.43  --       1    10    1         19.40  4.71  C 1 2 1    
   8    ---  >11.43  --       1    19    1         19.32  5.42  C 1 2 1    
   9    ---  >11.43  --       1    15    1         19.30  5.31  C 1 2 1    
   10   ---  >11.43  --       1    18    1         19.27  4.88  C 1 2 1    
   11   ---  >11.43  --       1    31    2         19.25  5.16  C 1 2 1    
   12   ---  >11.43  --       1    16    1         19.23  4.87  C 1 2 1    
   13   ---  >11.43  --       1     8    1         19.21  4.71  C 1 2 1    
   14   ---  >11.43  --       1    32    1         19.20  5.34  C 1 2 1    
   15   ---  >11.43  --       1    34    1         19.20  5.18  C 1 2 1    
   16   ---  >11.43  --       1    24    1         19.19  5.29  C 1 2 1    
   17   ---  >11.43  --       1     7    2         19.19  4.78  C 1 2 1    
   18   ---  >11.43  --       1    20    1         19.19  5.08  C 1 2 1    
   19   ---  >11.43  --       1    29    1         19.16  5.59  C 1 2 1    
   20   Top1  0      --       1     1    1         19.13  3.97  C 1 2 1    
   21   ---  >11.43  --       1    21    1         19.12  5.04  C 1 2 1    
   22   ---  >11.43  --       1    23    1         19.09  4.92  C 1 2 1    
   23   ---  >11.43  --       1    21    2         19.07  5.05  C 1 2 1    
   24   ---  >11.43  --       1    23    2         19.06  4.96  C 1 2 1    
   25   ---  >11.43  --       1    40    1         19.06  5.50  C 1 2 1    
   26   ---  >11.43  --       1    11    1         19.05  4.73  C 1 2 1    
   27   ---  >11.43  --       1    25    1         19.05  5.44  C 1 2 1    
   28   ---  >11.43  --       1    26    1         19.04  5.19  C 1 2 1    
   29   ---  >11.43  --       1    35    1         19.04  5.17  C 1 2 1    
   30   ---  >11.43  --       1    17    1         19.04  4.92  C 1 2 1    
   31   ---  >11.43  --       1    16    2         19.03  4.96  C 1 2 1    
   32   ---  >11.43  --       1    44    1         19.02  5.36  C 1 2 1    
   33   ---  >11.43  --       1     8    2         18.99  4.69  C 1 2 1    
   34   ---  >11.43  --       1    58    1         18.98  5.67  C 1 2 1    
   35   ---  >11.43  --       1    17    2         18.96  4.77  C 1 2 1    
   36   ---  >11.43  --       1    12    1         18.93  4.79  C 1 2 1    
   37   ---  >11.43  --       1    18    2         18.92  4.71  C 1 2 1    
   38   ---  >11.43  --       1    16    3         18.88  4.91  C 1 2 1    
   39   ---  >11.43  --       1    17    3         18.84  4.44  C 1 2 1    
   40   ---  >11.43  --       1    58    2         18.80  5.49  C 1 2 1    
   41   ---  >11.43  --       1    65    1         18.79  5.76  C 1 2 1    
   42   ---  >11.43  --       1    42    1         18.77  5.25  C 1 2 1    
   43   ---  >11.43  --       1    18    3         18.77  4.74  C 1 2 1    
   44   ---  >11.43  --       1    19    2         18.76  5.22  C 1 2 1    
   45   ---  >11.43  --       1    11    2         18.76  4.41  C 1 2 1    
   46   ---  >11.43  --       1    39    1         18.76  5.10  C 1 2 1    
   47   ---  >11.43  --       1    24    2         18.75  4.90  C 1 2 1    
   48   ---  >11.43  --       1    33    1         18.73  4.80  C 1 2 1    
   49   ---  >11.43  --       1    15    2         18.72  4.91  C 1 2 1    
   50   ---  >11.43  --       1    39    2         18.71  5.12  C 1 2 1    
   51   ---  >11.43  --       1    11    3         18.71  4.57  C 1 2 1    
   52   ---  >11.43  --       1    29    2         18.70  5.51  C 1 2 1    
   53   ---  >11.43  --       1    19    3         18.69  4.92  C 1 2 1    
   54   ---  >11.43  --       1    27    1         18.68  4.81  C 1 2 1    
   55   ---  >11.43  --       1    31    3         18.68  5.12  C 1 2 1    
   56   ---  >11.43  --       1    30    1         18.67  5.43  C 1 2 1    
   57   ---  >11.43  --       1    50    1         18.64  5.98  C 1 2 1    
   58   ---  >11.43  --       1    61    1         18.63  5.16  C 1 2 1    
   59   ---  >11.43  --       1    13    2         18.62  4.71  C 1 2 1    
   60   ---  >11.43  --       1    37    1         18.59  4.81  C 1 2 1    
   61   ---  >11.43  --       1    26    2         18.57  4.69  C 1 2 1    
   62   ---  >11.43  --       1    33    2         18.56  4.83  C 1 2 1    
   63   ---  >11.43  --       1    49    1         18.56  4.97  C 1 2 1    
   64   ---  >11.43  --       1    20    2         18.55  4.50  C 1 2 1    
   65   ---  >11.43  --       1    53    1         18.54  5.32  C 1 2 1    
   66   ---  >11.43  --       1    45    1         18.54  5.26  C 1 2 1    
   67   ---  >11.43  --       1    10    2         18.52  4.34  C 1 2 1    
   68   ---  >11.43  --       1    16    4         18.51  4.46  C 1 2 1    
   69   ---  >11.43  --       1    33    3         18.51  4.98  C 1 2 1    
   70   ---  >11.43  --       1    43    1         18.50  4.98  C 1 2 1    
   71   ---  >11.43  --       1    52    1         18.49  5.75  C 1 2 1    
   72   ---  >11.43  --       1    41    1         18.48  4.58  C 1 2 1    
   73   ---  >11.43  --       1    54    1         18.47  5.78  C 1 2 1    
   74   ---  >11.43  --       1    80    1         18.46  5.37  C 1 2 1    
   75   ---  >11.43  --       1     1    2         18.46  3.52  C 1 2 1    
   76   ---  >11.43  --       1     5    1         18.45  4.04  C 1 2 1    
   77   ---  >11.43  --       1    35    2         18.45  4.66  C 1 2 1    
   78   ---  >11.43  --       1     9    1         18.44  4.49  C 1 2 1    
   79   ---  >11.43  --       1    50    2         18.43  5.78  C 1 2 1    
   80   ---  >11.43  --       1    12    2         18.41  4.25  C 1 2 1    
   81   ---  >11.43  --       1    44    2         18.41  5.05  C 1 2 1    
   82   ---  >11.43  --       1     6    1         18.40  4.15  C 1 2 1    
   83   ---  >11.43  --       1    39    3         18.40  5.07  C 1 2 1    
   84   ---  >11.43  --       1    46    1         18.39  5.15  C 1 2 1    
   85   ---  >11.43  --       1    21    3         18.38  4.68  C 1 2 1    
   86   ---  >11.43  --       1    72    1         18.33  5.85  C 1 2 1    
   87   ---  >11.43  --       1    49    2         18.32  4.89  C 1 2 1    
   88   ---  >11.43  --       1    24    3         18.30  4.91  C 1 2 1    
   89   ---  >11.43  --       1    56    1         18.28  5.20  C 1 2 1    
   90   ---  >11.43  --       1    69    1         18.28  5.39  C 1 2 1    
   91   2     0      --       1     1    3         18.28  3.48  C 1 2 1    
   92   ---  >11.43  --       1     8    3         18.26  4.09  C 1 2 1    
   93   ---  >11.43  --       1    62    1         18.26  4.95  C 1 2 1    
   94   ---  >11.43  --       1    40    2         18.26  5.12  C 1 2 1    
   95   ---  >11.43  --       1    32    2         18.26  4.89  C 1 2 1    
   96   3     0      --       1    19    4         18.25  4.64  C 1 2 1    
   97   ---  >11.43  --       1    14    2         18.25  4.43  C 1 2 1    
   98   ---  >11.43  --       1    21    4         18.24  4.42  C 1 2 1    
   99   ---  >11.43  --       1    32    3         18.24  4.72  C 1 2 1    
   100  ---  >11.43  --       1    44    3         18.23  4.84  C 1 2 1    
   101  ---  >11.43  --       1    60    1         18.22  4.99  C 1 2 1    
   102  ---  >11.43  --       1    51    1         18.21  4.97  C 1 2 1    
   103  ---  >11.43  --       1    28    1         18.19  4.67  C 1 2 1    
   104  ---  >11.43  --       1    36    1         18.19  4.86  C 1 2 1    
   105  ---  >11.43  --       1    20    3         18.18  4.33  C 1 2 1    
   106  ---  >11.43  --       1    23    3         18.17  4.57  C 1 2 1    
   107  ---  >11.43  --       1    26    3         18.17  4.47  C 1 2 1    
   108  4     0      --       1     1    4         18.16  3.41  C 1 2 1    
   109  ---  >11.43  --       1    34    2         18.14  4.40  C 1 2 1    
   110  ---  >11.43  --       1    66    1         18.13  5.49  C 1 2 1    
   111  ---  >11.43  --       1    37    2         18.12  4.60  C 1 2 1    
   112  ---  >11.43  --       1    38    2         18.10  4.82  C 1 2 1    
   113  ---  >11.43  --       1    47    1         18.10  5.17  C 1 2 1    
   114  ---  >11.43  --       1    31    4         18.10  4.65  C 1 2 1    
   115  ---  >11.43  --       1   135    1         18.09  6.61  C 1 2 1    
   116  ---  >11.43  --       1    14    3         18.08  4.10  C 1 2 1    
   117  ---  >11.43  --       1     4    1         18.08  3.55  C 1 2 1    
   118  ---  >11.43  --       1    52    2         18.07  5.33  C 1 2 1    
   119  ---  >11.43  --       1    34    3         18.07  4.41  C 1 2 1    
   120  ---  >11.43  --       1    12    3         18.05  4.17  C 1 2 1    
   121  5     0      --       1     4    2         18.04  3.75  C 1 2 1    
   122  ---  >11.43  --       1    41    2         18.04  4.37  C 1 2 1    
   123  6     0      --       1     4    3         18.04  3.65  C 1 2 1    
   124  ---  >11.43  --       1    54    2         18.04  5.51  C 1 2 1    
   125  ---  >11.43  --       1     1    5         18.03  3.29  C 1 2 1    
   126  ---  >11.43  --       1    28    2         18.02  4.75  C 1 2 1    
   127  ---  >11.43  --       1    34    4         18.00  4.65  C 1 2 1    
   128  ---  >11.43  --       1     4    4         18.00  3.59  C 1 2 1    
   129  ---  >11.43  --       1    20    4         18.00  4.23  C 1 2 1    
   130  ---  >11.43  --       1    32    4         18.00  4.44  C 1 2 1    
   131  ---  >11.43  --       1    77    1         18.00  5.18  C 1 2 1    
   132  7     0      --       1     1    6         17.99  3.63  C 1 2 1    
   133  ---  >11.43  --       1     2    1         17.98  3.37  C 1 2 1    
   134  ---  >11.43  --       1    57    1         17.96  5.39  C 1 2 1    
   135  ---  >11.43  --       1    49    3         17.96  4.66  C 1 2 1    
   136  ---  >11.43  --       1    63    1         17.94  5.05  C 1 2 1    
   137  ---  >11.43  --       1    30    2         17.91  5.00  C 1 2 1    
   138  8     0      --       1     4    5         17.90  3.49  C 1 2 1    
   139  ---  >11.43  --       1    16    5         17.90  4.06  C 1 2 1    
   140  9     0      --       1     5    2         17.88  3.48  C 1 2 1    
   141  10    0      --       1     3    1         17.87  3.63  C 1 2 1    
   142  ---  >11.43  --       1    51    2         17.87  4.81  C 1 2 1    
   143  ---  >11.43  --       1     9    2         17.87  3.92  C 1 2 1    
   144  ---  >11.43  --       1    19    5         17.87  4.61  C 1 2 1    
   145  ---  >11.43  --       1    48    1         17.84  4.83  C 1 2 1    
   146  ---  >11.43  --       1    36    2         17.83  4.76  C 1 2 1    
   147  ---  >11.43  --       1    49    4         17.83  4.57  C 1 2 1    
   148  ---  >11.43  --       1    25    2         17.83  4.52  C 1 2 1    
   149  ---  >11.43  --       1     9    3         17.82  3.94  C 1 2 1    
   150  ---  >11.43  --       1     5    3         17.81  3.45  C 1 2 1    
   151  11    0      --       1     2    2         17.81  3.34  C 1 2 1    
   152  ---  >11.43  --       1     5    4         17.80  3.47  C 1 2 1    
   153  ---  >11.43  --       1    37    3         17.79  4.52  C 1 2 1    
   154  ---  >11.43  --       1    50    3         17.79  5.17  C 1 2 1    
   155  12    0      --       1     2    3         17.77  3.36  C 1 2 1    
   156  ---  >11.43  --       1    14    4         17.77  4.26  C 1 2 1    
   157  ---  >11.43  --       1    62    2         17.76  4.88  C 1 2 1    
   158  ---  >11.43  --       1    45    2         17.76  4.74  C 1 2 1    
   159  ---  >11.43  --       1     6    2         17.76  3.65  C 1 2 1    
   160  ---  >11.43  --       1    42    2         17.76  4.49  C 1 2 1    
   161  ---  >11.43  --       1    40    3         17.75  4.64  C 1 2 1    
   162  13    0      --       1     1    7         17.74  3.14  C 1 2 1    
   163  ---  >11.43  --       1    92    1         17.72  5.09  C 1 2 1    
   164  ---  >11.43  --       1    51    3         17.72  4.69  C 1 2 1    
   165  ---  >11.43  --       1    28    3         17.71  4.38  C 1 2 1    
   166  ---  >11.43  --       1    80    2         17.71  4.95  C 1 2 1    
   167  14    0      --       1     9    4         17.70  3.89  C 1 2 1    
   168  ---  >11.43  --       1    43    2         17.70  4.55  C 1 2 1    
   169  ---  >11.43  --       1    93    1         17.70  5.68  C 1 2 1    
   170  ---  >11.43  --       1    60    2         17.69  4.78  C 1 2 1    
   171  ---  >11.43  --       1    76    1         17.68  4.83  C 1 2 1    
   172  ---  >11.43  --       1    76    2         17.68  4.96  C 1 2 1    
   173  ---  >11.43  --       1    94    1         17.67  5.56  C 1 2 1    
   174  ---  >11.43  --       1    61    2         17.66  4.80  C 1 2 1    
   175  ---  >11.43  --       1    74    1         17.65  5.05  C 1 2 1    
   176  ---  >11.43  --       1     3    2         17.64  3.43  C 1 2 1    
   177  15    0      --       1     5    5         17.64  3.43  C 1 2 1    
   178  ---  >11.43  --       1    23    4         17.62  4.19  C 1 2 1    
   179  ---  >11.43  --       1    65    2         17.61  5.05  C 1 2 1    
   180  ---  >11.43  --       1    20    5         17.61  3.99  C 1 2 1    
   181  ---  >11.43  --       1    41    3         17.60  4.14  C 1 2 1    
   182  16    0      --       1     5    6         17.58  3.40  C 1 2 1    
   183  ---  >11.43  --       1    92    2         17.58  5.01  C 1 2 1    
   184  ---  >11.43  --       1    79    1         17.57  5.43  C 1 2 1    
   185  ---  >11.43  --       1    64    1         17.57  4.91  C 1 2 1    
   186  17    0      --       1     4    6         17.57  3.31  C 1 2 1    
   187  ---  >11.43  --       1    80    3         17.57  5.03  C 1 2 1    
   188  18    0      --       1     3    3         17.55  3.40  C 1 2 1    
   189  ---  >11.43  --       1    63    2         17.55  4.65  C 1 2 1    
   190  ---  >11.43  --       1    48    2         17.54  4.60  C 1 2 1    
   191  ---  >11.43  --       1    11    4         17.54  3.68  C 1 2 1    
   192  ---  >11.43  --       1    27    2         17.53  4.32  C 1 2 1    
   193  ---  >11.43  --       1    86    1         17.53  5.29  C 1 2 1    
   194  19    0      --       1     1    8         17.53  2.99  C 1 2 1    
   195  20    0      --       1    16    6         17.53  3.88  C 1 2 1    
   196  ---  >11.43  --       1    89    1         17.51  5.20  C 1 2 1    
   197  ---  >11.43  --       1    75    1         17.51  5.59  C 1 2 1    
   198  21    0      --       1     1    9         17.49  3.03  C 1 2 1    
   199  ---  >11.43  --       1    19    6         17.49  4.12  C 1 2 1    
   200  ---  >11.43  --       1    51    4         17.48  4.73  C 1 2 1    
   201  ---  >11.43  --       1    21    5         17.47  3.97  C 1 2 1    
   202  ---  >11.43  --       1    58    3         17.46  4.81  C 1 2 1    
   203  ---  >11.43  --       1    43    3         17.45  4.54  C 1 2 1    
   204  22    0      --       1     1   10         17.45  3.18  C 1 2 1    
   205  ---  >11.43  --       1    69    2         17.44  5.05  C 1 2 1    
   206  ---  >11.43  --       1    38    3         17.44  4.63  C 1 2 1    
   207  ---  >11.43  --       1     2    4         17.42  3.09  C 1 2 1    
   208  ---  >11.43  --       1    65    3         17.37  4.73  C 1 2 1    
   209  ---  >11.43  --       1     3    4         17.37  3.24  C 1 2 1    
   210  ---  >11.43  --       1    36    3         17.36  4.57  C 1 2 1    
   211  ---  >11.43  --       1    63    3         17.35  4.54  C 1 2 1    
   212  23    0      --       1    21    6         17.34  3.90  C 1 2 1    
   213  ---  >11.43  --       1    47    2         17.34  4.70  C 1 2 1    
   214  ---  >11.43  --       1    64    2         17.34  4.86  C 1 2 1    
   215  ---  >11.43  --       1    73    1         17.33  5.53  C 1 2 1    
   216  ---  >11.43  --       1    79    2         17.33  5.09  C 1 2 1    
   217  ---  >11.43  --       1    45    3         17.33  4.52  C 1 2 1    
   218  ---  >11.43  --       1    53    2         17.33  4.54  C 1 2 1    
   219  ---  >11.43  --       1    97    1         17.31  5.00  C 1 2 1    
   220  ---  >11.43  --       1    62    3         17.31  4.58  C 1 2 1    
   221  24    0      --       1    12    4         17.31  3.64  C 1 2 1    
   222  ---  >11.43  --       1    45    4         17.31  4.43  C 1 2 1    
   223  ---  >11.43  --       1    29    3         17.30  4.52  C 1 2 1    
   224  ---  >11.43  --       1    10    3         17.29  3.51  C 1 2 1    
   225  ---  >11.43  --       1    58    4         17.29  4.75  C 1 2 1    
   226  25    0      --       1     9    5         17.28  3.68  C 1 2 1    
   227  ---  >11.43  --       1    92    3         17.27  4.69  C 1 2 1    
   228  ---  >11.43  --       1    36    4         17.27  4.34  C 1 2 1    
   229  ---  >11.43  --       1    72    2         17.27  5.26  C 1 2 1    
   230  ---  >11.43  --       1    35    3         17.27  4.16  C 1 2 1    
   231  ---  >11.43  --       1    27    3         17.26  3.99  C 1 2 1    
   232  ---  >11.43  --       1    35    4         17.25  4.03  C 1 2 1    
   233  ---  >11.43  --       1    13    3         17.24  3.92  C 1 2 1    
   234  ---  >11.43  --       1    38    4         17.24  4.26  C 1 2 1    
   235  ---  >11.43  --       1    33    4         17.24  3.99  C 1 2 1    
   236  ---  >11.43  --       1    76    3         17.24  4.60  C 1 2 1    
   237  26    0      --       1    12    5         17.23  3.95  C 1 2 1    
   238  27    0      --       1     5    7         17.23  3.22  C 1 2 1    
   239  ---  >11.43  --       1    69    3         17.22  4.73  C 1 2 1    
   240  ---  >11.43  --       1    66    2         17.21  4.91  C 1 2 1    
   241  ---  >11.43  --       1    48    3         17.21  4.53  C 1 2 1    
   242  28    0      --       1    19    7         17.20  4.01  C 1 2 1    
   243  29    0      --       1    23    5         17.20  4.14  C 1 2 1    
   244  ---  >11.43  --       1    38    5         17.19  4.28  C 1 2 1    
   245  ---  >11.43  --       1    45    5         17.19  4.56  C 1 2 1    
   246  ---  >11.43  --       1    74    2         17.19  4.76  C 1 2 1    
   247  ---  >11.43  --       1    17    4         17.19  3.61  C 1 2 1    
   248  ---  >11.43  --       1    82    1         17.19  4.66  C 1 2 1    
   249  ---  >11.43  --       1     7    3         17.18  3.47  C 1 2 1    
   250  30    0      --       1    17    5         17.17  3.63  C 1 2 1    
   251  ---  >11.43  --       1    28    4         17.17  4.27  C 1 2 1    
   252  ---  >11.43  --       1    24    4         17.16  3.91  C 1 2 1    
   253  ---  >11.43  --       1    18    4         17.16  3.90  C 1 2 1    
   254  ---  >11.43  --       1    27    4         17.15  3.84  C 1 2 1    
   255  ---  >11.43  --       1     8    4         17.15  3.44  C 1 2 1    
   256  ---  >11.43  --       1    47    3         17.15  4.69  C 1 2 1    
   257  ---  >11.43  --       1    88    1         17.15  5.55  C 1 2 1    
   258  ---  >11.43  --       1    60    3         17.14  4.33  C 1 2 1    
   259  31    0      --       1     2    5         17.14  3.18  C 1 2 1    
   260  ---  >11.43  --       1    39    4         17.13  3.98  C 1 2 1    
   261  ---  >11.43  --       1     3    5         17.12  3.11  C 1 2 1    
   262  ---  >11.43  --       1    70    1         17.10  5.09  C 1 2 1    
   263  ---  >11.43  --       1    97    2         17.10  4.74  C 1 2 1    
   264  ---  >11.43  --       1    89    2         17.09  5.01  C 1 2 1    
   265  ---  >11.43  --       1    29    4         17.09  4.23  C 1 2 1    
   266  ---  >11.43  --       1    54    3         17.08  4.79  C 1 2 1    
   267  32    0      --       1     5    8         17.07  3.02  C 1 2 1    
   268  ---  >11.43  --       1    25    3         17.07  4.04  C 1 2 1    
   269  33    0      --       1     3    6         17.07  3.25  C 1 2 1    
   270  ---  >11.43  --       1    14    5         17.06  3.57  C 1 2 1    
   271  ---  >11.43  --       1    12    6         17.06  3.38  C 1 2 1    
   272  ---  >11.43  --       1    44    4         17.06  4.10  C 1 2 1    
   273  ---  >11.43  --       1    80    4         17.06  4.44  C 1 2 1    
   274  ---  >11.43  --       1   102    1         17.06  5.68  C 1 2 1    
   275  34    0      --       1     3    7         17.05  3.10  C 1 2 1    
   276  ---  >11.43  --       1    57    2         17.05  4.59  C 1 2 1    

   34 accepted of 276 solutions
      34 pack of 34 accepted solutions

------------
OUTPUT FILES
------------

   No files output

CPU Time: 0 days 0 hrs 0 mins 22.02 secs (     22.02 secs)
Finished: Mon Jun 28 00:36:23 2021

******************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT REFINEMENT AND PHASING                  2.8.3 ***
******************************************************************************************


-----------------
TRANSLATIONAL NCS
-----------------

   tNCS not present

-------------------------------
DATA FOR REFINEMENT AND PHASING
-------------------------------

   Outlier Rejection
   -----------------
   No reflections are outliers


   Resolution of All Data (Number):        2.92  48.49 (2447)
   Resolution of Selected Data (Number):   2.92  48.49 (2447)


-------------------
WILSON DISTRIBUTION
-------------------

   Parameters set for Wilson log-likelihood calculation
   E = 0 and variance 1 for each reflection
   Without correction for SigF to the variances,
      Wilson log(likelihood) = - number of acentrics (2035)
                               - half number of centrics (412/2)
                             = -2241
   With correction for SigF,
      Wilson log(likelihood) = -2234.31

----------
ENSEMBLING
----------

   Ensemble Generation
   -------------------
   Resolution of Ensembles: 2.91671
   Scat% Radius Model# Rel-B    RMS   DRMS   VRMS Ensemble                           
     7.8    6.1      1  35.4  1.000  0.000  1.000 helix_ala                          

   Trace Generation
   ----------------
   Ensemble        Trace-type  Length      Sampling Close-contact
   helix_ala       all-atom        70          1.50          1.00

----------
REFINEMENT
----------

   Protocol cycle #1 of 1
   Refinement protocol for this macrocycle:
   ROTATION:         REFINE
   TRANSLATION:      REFINE
   BFACTOR:          REFINE
   MODEL VRMS:       FIX
   CELL SCALE:       FIX
   OCCUPANCY FACTOR: FIX
   LAST ONLY:        FALSE
   ROTATION RESTRAINT:    OFF
   TRANSLATION RESTRAINT: OFF

   There are 34 solutions to refine
   Spreading calculation onto 7 threads.
   Refining solutions
   0%    100%
   |======| DONE


   REFINING SET #1 OF 34
   ---------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.5   13.1   89.6 FRAC  0.14  0.00 -0.18 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 4 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          19.080                23.379                 4.298

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.0   12.7   90.4 FRAC  0.14 -0.00 -0.18 BFAC -21.11

   REFINING SET #2 OF 34
   ---------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.5   13.1   89.6 FRAC -0.09 -0.00  0.21 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 6 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          18.307                23.107                 4.800

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.1   11.3   85.8 FRAC -0.09 -0.01  0.21 BFAC -19.86

   REFINING SET #3 OF 34
   ---------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  332.7   11.3  282.4 FRAC -0.07 -0.00  0.27 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 6 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          18.249                22.156                 3.907

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  332.7   10.7  281.4 FRAC -0.06 -0.00  0.27 BFAC -19.19

   REFINING SET #4 OF 34
   ---------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.5   13.1   89.6 FRAC -0.07  0.00  0.27 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 4 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          18.245                23.415                 5.171

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  334.5   11.4   89.7 FRAC -0.06 -0.01  0.27 BFAC -20.42

   REFINING SET #5 OF 34
   ---------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   34.2    9.8  125.2 FRAC  0.15  0.00 -0.20 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 7 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          18.190                24.382                 6.192

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   29.6   11.0  122.0 FRAC  0.14  0.00 -0.21 BFAC -21.69


   REFINING SET #6 OF 34
   ---------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   34.2    9.8  125.2 FRAC -0.05  0.00 -0.21 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 8 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.954                21.537                 3.584

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   24.7   10.9  133.4 FRAC -0.05  0.01 -0.21 BFAC -15.37

   REFINING SET #7 OF 34
   ---------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.5   13.1   89.6 FRAC  0.12  0.00  0.27 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 5 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.966                20.966                 3.000

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  334.3   12.3   84.8 FRAC  0.12 -0.00  0.26 BFAC -15.40

   REFINING SET #8 OF 34
   ---------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   34.2    9.8  125.2 FRAC  0.05 -0.00 -0.16 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 7 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.861                22.268                 4.406

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   29.1   11.5  120.6 FRAC  0.04 -0.00 -0.16 BFAC -18.92

   REFINING SET #9 OF 34
   ---------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  322.7    9.7   86.8 FRAC  0.21 -0.00  0.20 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 5 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.868                22.125                 4.257

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  330.4   11.0   80.7 FRAC  0.21 -0.00  0.20 BFAC -18.73

   REFINING SET #10 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  341.9   13.2   95.0 FRAC -0.04  0.00 -0.18 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 6 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          18.000                23.720                 5.720

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  332.7   11.2  113.6 FRAC -0.03  0.01 -0.17 BFAC -21.37


   REFINING SET #11 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   12.4   10.8  174.4 FRAC -0.11  0.00  0.19 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 5 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.392                20.713                 3.321

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   20.5    8.8  167.0 FRAC -0.10 -0.01  0.19 BFAC -13.64

   REFINING SET #12 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   12.4   10.8  174.4 FRAC -0.07 -0.00  0.24 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 9 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.376                21.663                 4.287

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   20.6    8.7  184.0 FRAC -0.07 -0.01  0.25 BFAC -14.95

   REFINING SET #13 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.5   13.1   89.6 FRAC  0.06 -0.00 -0.12 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 4 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.656                21.196                 3.540

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  334.7   12.2   87.5 FRAC  0.06 -0.01 -0.13 BFAC -17.15

   REFINING SET #14 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  348.1   11.6  157.1 FRAC -0.08  0.00  0.23 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 7 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.865                21.950                 4.085

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  334.9   10.8  172.3 FRAC -0.08  0.02  0.24 BFAC -17.71

   REFINING SET #15 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  322.7    9.7   86.8 FRAC -0.06  0.00  0.25 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 6 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.592                23.428                 5.836

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  334.5   11.4   90.5 FRAC -0.06 -0.01  0.27 BFAC -19.81


   REFINING SET #16 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  322.7    9.7   86.8 FRAC -0.09 -0.00  0.20 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 7 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.466                23.106                 5.640

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.2   11.3   85.4 FRAC -0.09 -0.01  0.21 BFAC -20.24

   REFINING SET #17 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   34.2    9.8  125.2 FRAC -0.07  0.00  0.24 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 8 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.425                22.214                 4.789

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   21.8   11.1  126.4 FRAC -0.08  0.01  0.24 BFAC -16.94

   REFINING SET #18 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  341.9   13.2   95.0 FRAC -0.06  0.00  0.27 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 5 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.591                23.408                 5.817

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  334.6   11.5   90.2 FRAC -0.06  0.01  0.27 BFAC -21.35

   REFINING SET #19 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.5   13.1   89.6 FRAC  0.21 -0.00  0.21 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 6 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.397                22.145                 4.748

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  330.0   11.2   81.5 FRAC  0.21 -0.00  0.20 BFAC -19.16

   REFINING SET #20 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  160.5    2.0   26.0 FRAC  0.18 -0.00 -0.14 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 3 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.476                19.342                 1.866

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  135.3    5.4   51.8 FRAC  0.19 -0.03 -0.14 BFAC -10.03


   REFINING SET #21 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.5   13.1   89.6 FRAC -0.04  0.00 -0.18 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 10 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.485                23.727                 6.242

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.5   11.1  112.4 FRAC -0.03 -0.01 -0.17 BFAC -21.02

   REFINING SET #22 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.5   13.1   89.6 FRAC  0.17 -0.00  0.10 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 5 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.360                20.575                 3.215

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  336.9   12.1   85.2 FRAC  0.17 -0.01  0.10 BFAC -15.53

   REFINING SET #23 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  325.1    9.0   15.6 FRAC -0.05 -0.00 -0.21 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 6 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.362                22.822                 5.460

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  324.6   11.7   22.9 FRAC -0.04  0.01 -0.20 BFAC -20.37

   REFINING SET #24 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  307.3    6.1   88.6 FRAC  0.20 -0.00  0.14 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 7 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          16.795                21.943                 5.149

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  328.6    9.3   66.2 FRAC  0.18 -0.00  0.14 BFAC -18.67

   REFINING SET #25 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  348.1   11.6  157.1 FRAC -0.05  0.00 -0.21 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 8 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.327                20.722                 3.395

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  328.5   12.5  180.2 FRAC -0.05  0.03 -0.21 BFAC -15.69


   REFINING SET #26 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  307.3    6.1   88.6 FRAC  0.13  0.00  0.25 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 9 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          16.575                20.285                 3.710

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  334.1   10.2   64.9 FRAC  0.12 -0.00  0.25 BFAC -15.20

   REFINING SET #27 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  322.7    9.7   86.8 FRAC  0.12  0.00  0.26 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 6 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.336                21.354                 4.018

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  330.4   10.8   83.0 FRAC  0.11 -0.00  0.26 BFAC -16.91

   REFINING SET #28 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  332.7   11.3  282.4 FRAC -0.03  0.00 -0.18 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 6 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.214                20.231                 3.017

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.9   10.9  290.8 FRAC -0.03 -0.00 -0.17 BFAC -16.10

   REFINING SET #29 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  287.2    5.8   81.3 FRAC  0.15 -0.00 -0.20 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 8 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.279                20.868                 3.589

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  297.3    7.2   64.1 FRAC  0.15  0.01 -0.20 BFAC -13.60

   REFINING SET #30 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   47.8    6.3  125.2 FRAC  0.09  0.00 -0.09 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 8 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          16.724                20.879                 4.156

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   35.8    9.9  141.0 FRAC  0.08 -0.01 -0.09 BFAC -14.60


   REFINING SET #31 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   12.4   10.8  174.4 FRAC  0.14  0.00 -0.20 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 10 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          16.816                19.821                 3.005

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   21.3   10.6  165.3 FRAC  0.15 -0.01 -0.20 BFAC -13.13

   REFINING SET #32 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  322.7    9.7   86.8 FRAC  0.19 -0.00  0.14 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 9 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.108                21.938                 4.830

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  328.9    9.3   66.0 FRAC  0.18 -0.01  0.14 BFAC -18.27

   REFINING SET #33 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  341.9   13.2   95.0 FRAC  0.13  0.00  0.27 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 8 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.251                20.828                 3.577

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  339.3   11.4  107.6 FRAC  0.13 -0.00  0.27 BFAC -15.56

   REFINING SET #34 OF 34
   ----------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  341.9   13.2   95.0 FRAC  0.24  0.00  0.27 BFAC  0.00

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 8 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          17.183                21.005                 3.822

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  337.9   11.4  101.7 FRAC  0.24  0.00  0.27 BFAC -16.66


   Mean and Sigma after Refinement (for Purge)
   -------------------------------------------
   Scoring 510 randomly sampled orientations and translations

   Spreading calculation onto 7 threads.
   Generating Statistics
   0%    100%
   |======| DONE

   Mean Score for Purge before Refinement:  9.05
   Mean Score for Purge after Refinement :  15.68

$TABLE : Refinement After Placing Component #1 (helix_ala  2.92A) :
$GRAPHS 
:Solution Number vs LL-gain:AUTO:1,2,3: :Solution Number vs R-value:AUTO:1,4,5: 
$$
Number final-LLG initial-LLG final-R initial-R
$$ loggraph $$
1      29.49      19.13 58.64 58.32
2      28.62      18.28 58.76 58.86
3      27.22      18.25 58.74 58.28
4      28.73      18.16 58.87 58.16
5      30.81      18.04 59.12 59.38
6      25.17      18.04 58.97 58.55
7      24.27      17.99 60.64 60.70
8      27.37      17.90 58.95 59.51
9      27.28      17.88 58.71 58.92
10      29.79      17.87 57.05 58.92
11      23.62      17.81 59.42 60.05
12      24.89      17.77 60.21 60.41
13      25.35      17.74 59.71 59.46
14      26.08      17.70 58.39 60.57
15      28.48      17.64 58.87 57.97
16      28.87      17.58 58.73 58.49
17      26.29      17.57 59.53 59.25
18      29.46      17.55 58.80 59.20
19      27.58      17.53 58.58 58.68
20      20.94      17.53 60.23 62.50
21      29.81      17.49 57.17 58.39
22      23.82      17.45 60.23 59.33
23      28.31      17.34 57.72 58.70
24      26.87      17.31 58.63 59.04
25      23.93      17.28 57.09 60.66
26      23.76      17.23 59.59 60.31
27      25.27      17.23 58.83 59.10
28      23.96      17.20 58.91 58.60
29      23.20      17.20 59.44 59.91
30      23.80      17.17 58.20 59.57
31      22.42      17.14 59.59 61.21
32      26.61      17.07 58.60 58.86
33      24.02      17.07 60.09 60.48
34      24.96      17.05 58.88 59.52
$$
---------------
FIND DUPLICATES
---------------

   Check for nearly equivalent solutions
   Spreading calculation onto 7 threads.
   Calculating Duplicates for 34 solutions
   0%    100%
   |======| DONE

   8 duplicate solutions found

---------------------
FIND TEMPLATE MATCHES
---------------------

   No Template Solution(s) for comparison


---------------
PURGE SELECTION
---------------

   Purge solutions according to highest LLG from Refinement
   --------------------------------------------------------
   Top LLG (all) = 30.813
   Top LLG (packs) = 30.813
   Mean LLG = 15.6798
   Percent used for purge = 75%
      Cutoff for acceptance = 27.0
   Number used for purge  = 50
      Cutoff for acceptance = 20.9
   Overall cutoff for acceptance (excluding high TFZ) = 27.0
   Number of solutions stored before purge = 34
   Number of solutions stored (deleted) after purge = 14 (20)


---------------
TFZ EQUIVALENTS
---------------

   Refined TFZ equivalents calculated
   1 top TFZ equivalents calculated

   SOLUTION #1 OF 34
   -----------------
   TFZ equivalent calculation #1 of 1
      TOPFILE

   Spreading calculation onto 7 threads.
   Generating Statistics
   0%                                                                       100%
   |=========================================================================| DONE

   Mean Score (Sigma):       17.28   (3.01)
   Refined TF/TFZ equivalent = 30.81/  4.5 (Unrefined TF/TFZ=18.04/  3.7)


-------
RESULTS
-------

   Refinement Table (Sorted)
   -------------------------
   Refinement to full resolution
   #out =#out #in =T (Start LLG Rval TFZ) (Refined LLG Rval TFZ==) SpaceGroup  Cntrst
   Top1 ---   5            18.0 59.4  3.7         30.8 59.1  4.5   C 1 2 1      1.071
   2    ---   21           17.5 58.4  3.6         29.8 57.2  n/a   C 1 2 1      1.022
   ---  2     10           17.9 58.9  3.6         29.8 57.0  n/a   C 1 2 1      1.022
   3    ---   1            19.1 58.3  4.0         29.5 58.6  n/a   C 1 2 1      1.002
   4    ---   18           17.5 59.2  3.4         29.5 58.8  n/a   C 1 2 1      1.014
   5    ---   16           17.6 58.5  3.5         28.9 58.7  n/a   C 1 2 1      1.011
   ---  4     4            18.2 58.2  3.4         28.7 58.9  n/a   C 1 2 1      1.014
   ---  5     2            18.3 58.9  3.5         28.6 58.8  n/a   C 1 2 1      1.011
   ---  4     15           17.6 58.0  3.4         28.5 58.9  n/a   C 1 2 1      1.014
   6    ---   23           17.3 58.7  3.9         28.3 57.7  n/a   C 1 2 1      1.061
   7    ---   19           17.5 58.7  3.5         27.6 58.6  n/a   C 1 2 1      1.006
   8    ---   8            17.9 59.5  3.5         27.4 59.0  n/a   C 1 2 1      1.008
   ---  7     9            17.9 58.9  3.5         27.3 58.7  n/a   C 1 2 1      1.006
   9    ---   3            18.3 58.3  4.6         27.2 58.7  n/a   C 1 2 1      1.031
   ---  ---   24           17.3 59.0  3.6         26.9 58.6  n/a   C 1 2 1      1.031
   ---  ---   32           17.1 58.9  3.0         26.6 58.6  n/a   C 1 2 1      1.031
   ---  ---   17           17.6 59.3  3.9         26.3 59.5  n/a   C 1 2 1      1.076
   ---  ---   14           17.7 60.6  3.9         26.1 58.4  n/a   C 1 2 1      1.076
   ---  ---   13           17.7 59.5  3.1         25.3 59.7  n/a   C 1 2 1      1.008
   ---  ---   27           17.2 59.1  3.6         25.3 58.8  n/a   C 1 2 1      1.030
   ---  ---   6            18.0 58.6  3.6         25.2 59.0  n/a   C 1 2 1      1.023
   ---  ---   34           17.1 59.5  3.1         25.0 58.9  n/a   C 1 2 1      1.007
   ---  ---   12           17.8 60.4  3.4         24.9 60.2  n/a   C 1 2 1      1.072
   ---  ---   7            18.0 60.7  3.6         24.3 60.6  n/a   C 1 2 1      1.030
   ---  ---   33           17.1 60.5  3.2         24.0 60.1  n/a   C 1 2 1      1.008
   ---  ---   28           17.2 58.6  4.0         24.0 58.9  n/a   C 1 2 1      1.004
   ---  ---   25           17.3 60.7  3.7         23.9 57.1  n/a   C 1 2 1      1.014
   ---  ---   22           17.5 59.3  3.2         23.8 60.2  n/a   C 1 2 1      1.002
   ---  ---   30           17.2 59.6  3.6         23.8 58.2  n/a   C 1 2 1      1.006
   ---  ---   26           17.2 60.3  4.0         23.8 59.6  n/a   C 1 2 1      1.016
   ---  ---   11           17.8 60.0  3.3         23.6 59.4  n/a   C 1 2 1      1.056
   ---  ---   29           17.2 59.9  4.1         23.2 59.4  n/a   C 1 2 1      1.116
   ---  ---   31           17.1 61.2  3.2         22.4 59.6  n/a   C 1 2 1      1.283
   ---  ---   20           17.5 62.5  3.9         20.9 60.2  n/a   C 1 2 1       n/a 

   Refinement Table (Variance Ranges)
   ----------------------------------
   Range of delta-VRMS and VRMS given over current solution list (34 solution(s))
   Ensemble        Model#   RMS   Delta-VRMS min/max  (VRMS min/max)
   helix_ala            1   1.000   +0.000/+0.000    ( 1.000/ 1.000 )


------------
OUTPUT FILES
------------

   Calculation of Map Coefficients
   -------------------------------
   1 top map coefficients calculated

   Map coefficient calculated for top solution #1
   SOLU SPAC C 1 2 1
   SOLU 6DIM ENSE helix_ala EULER   29.6   11.0  122.0 FRAC  0.14  0.00 -0.21 BFAC -21.69 #TFZ==4.5

   No files output


CPU Time: 0 days 0 hrs 0 mins 26.09 secs (     26.09 secs)
Finished: Mon Jun 28 00:36:24 2021

******************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT                               2.8.3 ***
******************************************************************************************

** Current is Best Solution (first search)
** Current solution has 1 component
** New Best LLG = 30.8 (resolution = 2.92)
** Best Component so far = helix_ala 

CPU Time: 0 days 0 hrs 0 mins 26.09 secs (     26.09 secs)
Finished: Mon Jun 28 00:36:24 2021

******************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT                               2.8.3 ***
******************************************************************************************

   First component placed

CPU Time: 0 days 0 hrs 0 mins 26.09 secs (     26.09 secs)
Finished: Mon Jun 28 00:36:24 2021

******************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT                               2.8.3 ***
******************************************************************************************

** Solutions will be refined to highest resolution
**    Resolution for refinement: 2.91671
** Protocol for MR refinement is DEFAULT
** VRMS (variances) of ensemble(s) WILL be refined

CPU Time: 0 days 0 hrs 0 mins 26.10 secs (     26.10 secs)
Finished: Mon Jun 28 00:36:24 2021

******************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT REFINEMENT AND PHASING                  2.8.3 ***
******************************************************************************************


-----------------
TRANSLATIONAL NCS
-----------------

   tNCS not present

-------------------------------
DATA FOR REFINEMENT AND PHASING
-------------------------------

   Outlier Rejection
   -----------------
   No reflections are outliers


   Resolution of All Data (Number):        2.92  48.49 (2447)
   Resolution of Selected Data (Number):   2.92  48.49 (2447)


-------------------
WILSON DISTRIBUTION
-------------------

   Parameters set for Wilson log-likelihood calculation
   E = 0 and variance 1 for each reflection
   Without correction for SigF to the variances,
      Wilson log(likelihood) = - number of acentrics (2035)
                               - half number of centrics (412/2)
                             = -2241
   With correction for SigF,
      Wilson log(likelihood) = -2234.31

----------
ENSEMBLING
----------

   Ensemble Generation
   -------------------
   Resolution of Ensembles: 2.91671
   Scat% Radius Model# Rel-B    RMS   DRMS   VRMS Ensemble                           
     7.8    6.1      1  35.4  1.000  0.000  1.000 helix_ala                          

   Trace Generation
   ----------------
   Ensemble        Trace-type  Length      Sampling Close-contact
   helix_ala       all-atom        70          1.50          1.00

----------
REFINEMENT
----------

   Protocol cycle #1 of 1
   Refinement protocol for this macrocycle:
   ROTATION:         REFINE
   TRANSLATION:      REFINE
   BFACTOR:          REFINE
   MODEL VRMS:       REFINE
   CELL SCALE:       FIX
   OCCUPANCY FACTOR: FIX
   LAST ONLY:        FALSE
   ROTATION RESTRAINT:    OFF
   TRANSLATION RESTRAINT: OFF

   There are 9 solutions to refine
   Spreading calculation onto 7 threads.
   Refining solutions
   0% 100%
   |===| DONE


   REFINING SET #1 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   29.6   11.0  122.0 FRAC  0.14  0.00 -0.21 BFAC -21.69 #TFZ==4.5

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 12 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          24.382                38.056                13.674

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   30.1   11.3  121.5 FRAC  0.14 -0.00 -0.21 BFAC -11.61 #TFZ==4.5
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   REFINING SET #2 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.5   11.1  112.4 FRAC -0.03 -0.01 -0.17 BFAC -21.02

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 8 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          23.727                35.923                12.196

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  335.5   12.1  111.3 FRAC -0.03 -0.01 -0.17 BFAC -7.31
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15


   REFINING SET #3 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.0   12.7   90.4 FRAC  0.14 -0.00 -0.18 BFAC -21.11

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 10 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          23.379                36.687                13.308

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  331.3   13.3   89.9 FRAC  0.14  0.00 -0.18 BFAC -13.04
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   REFINING SET #4 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  334.6   11.5   90.2 FRAC -0.06  0.01  0.27 BFAC -21.35

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 9 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          23.408                37.371                13.963

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  334.3   11.4   89.9 FRAC -0.06  0.01  0.27 BFAC -12.93
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15


   REFINING SET #5 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.2   11.3   85.4 FRAC -0.09 -0.01  0.21 BFAC -20.24

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 10 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          23.106                36.529                13.424

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.8   11.5   80.3 FRAC -0.09 -0.01  0.21 BFAC -12.62
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15


   REFINING SET #6 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  324.6   11.7   22.9 FRAC -0.04  0.01 -0.20 BFAC -20.37

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 10 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          22.822                36.713                13.891

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  324.9   11.8   22.7 FRAC -0.04  0.01 -0.20 BFAC -12.51
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15


   REFINING SET #7 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  330.0   11.2   81.5 FRAC  0.21 -0.00  0.20 BFAC -19.16

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 10 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          22.145                35.103                12.958

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  330.0   11.7   82.4 FRAC  0.21  0.00  0.20 BFAC -11.25
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15


   REFINING SET #8 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   29.1   11.5  120.6 FRAC  0.04 -0.00 -0.16 BFAC -18.92

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 9 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          22.268                34.969                12.702

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   29.8   11.6  118.7 FRAC  0.04 -0.00 -0.16 BFAC -11.67
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15


   REFINING SET #9 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  332.7   10.7  281.4 FRAC -0.06 -0.00  0.27 BFAC -19.19

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 15 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          22.156                34.820                12.665

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  332.9   10.7  279.7 FRAC -0.06 -0.00  0.27 BFAC -11.57
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15


   Mean and Sigma after Refinement (for Purge)
   -------------------------------------------
   Scoring 504 randomly sampled orientations and translations

   Spreading calculation onto 7 threads.
   Generating Statistics
   0% 100%
   |===| DONE

   Mean Score for Purge before Refinement:  15.68
   Mean Score for Purge after Refinement :  17.44

$TABLE : Refinement After Placing Component #1 (helix_ala  2.92A) :
$GRAPHS 
:Solution Number vs LL-gain:AUTO:1,2,3: :Solution Number vs R-value:AUTO:1,4,5: 
$$
Number final-LLG initial-LLG final-R initial-R
$$ loggraph $$
1      39.80      30.81 59.03 59.12
2      36.30      29.81 57.42 57.17
3      38.99      29.49 58.25 58.64
4      38.95      29.46 58.98 58.80
5      38.59      28.87 58.67 58.73
6      38.51      28.31 58.11 57.72
7      36.68      27.58 58.57 58.58
8      36.98      27.37 58.94 58.95
9      36.81      27.22 58.84 58.74
$$
---------------
FIND DUPLICATES
---------------

   Check for nearly equivalent solutions
   Spreading calculation onto 7 threads.
   Calculating Duplicates for 9 solutions
   0% 100%
   |===| DONE

   No duplicate solutions found

---------------------
FIND TEMPLATE MATCHES
---------------------

   No Template Solution(s) for comparison


---------------
PURGE SELECTION
---------------

   Purge solutions according to highest LLG from Refinement
   --------------------------------------------------------
   Top LLG (all) = 39.8025
   Top LLG (packs) = 39.8025
   Mean LLG = 17.4375
   Percent used for purge = 75%
      Cutoff for acceptance = 34.2
   Number used for purge  = 50
      Cutoff for acceptance = 36.3
   Overall cutoff for acceptance (excluding high TFZ) = 36.3
   Number of solutions stored before purge = 9
   Number of solutions stored (deleted) after purge = 9 (0)


---------------
TFZ EQUIVALENTS
---------------

   Refined TFZ equivalents calculated
   1 top TFZ equivalents calculated

   SOLUTION #1 OF 9
   ----------------
   TFZ equivalent calculation #1 of 1
      TOPFILE

   Spreading calculation onto 7 threads.
   Generating Statistics
   0%                                                                       100%
   |=========================================================================| DONE

   Mean Score (Sigma):       18.46   (4.82)
   Refined TF/TFZ equivalent = 39.80/  4.4 (Unrefined TF/TFZ=30.81/  4.5)


-------
RESULTS
-------

   Refinement Table (Sorted)
   -------------------------
   Refinement to full resolution
   #out =#out #in =T (Start LLG Rval TFZ) (Refined LLG Rval TFZ==) SpaceGroup  Cntrst
   Top1 ---   1            30.8 59.1  4.5         39.8 59.0  4.4   C 1 2 1      1.038
   2    ---   3            29.5 58.6  4.0         39.0 58.3  n/a   C 1 2 1      1.002
   3    ---   4            29.5 58.8  3.4         39.0 59.0  n/a   C 1 2 1      1.017
   4    ---   5            28.9 58.7  3.5         38.6 58.7  n/a   C 1 2 1      1.004
   5    ---   6            28.3 57.7  3.9         38.5 58.1  n/a   C 1 2 1      1.079
   6    ---   8            27.4 59.0  3.5         37.0 58.9  n/a   C 1 2 1      1.009
   7    ---   9            27.2 58.7  4.6         36.8 58.8  n/a   C 1 2 1      1.007
   8    ---   7            27.6 58.6  3.5         36.7 58.6  n/a   C 1 2 1      1.020
   9    ---   2            29.8 57.2  3.6         36.3 57.4  n/a   C 1 2 1       n/a 

   Refinement Table (Variance Ranges)
   ----------------------------------
   Range of delta-VRMS and VRMS given over current solution list (9 solution(s))
   Ensemble        Model#   RMS   Delta-VRMS min/max  (VRMS min/max)
   helix_ala            1   1.000   -0.979/-0.979    ( 0.146/ 0.146 )


------------
OUTPUT FILES
------------

   Calculation of Map Coefficients
   -------------------------------
   1 top map coefficients calculated

   Map coefficient calculated for top solution #1
   SOLU SPAC C 1 2 1
   SOLU 6DIM ENSE helix_ala EULER   30.1   11.3  121.5 FRAC  0.14 -0.00 -0.21 BFAC -11.61 #TFZ==4.4
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   No files output


CPU Time: 0 days 0 hrs 0 mins 29.18 secs (     29.18 secs)
Finished: Mon Jun 28 00:36:24 2021

******************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT                               2.8.3 ***
******************************************************************************************

** Search model is a helix
** Refinement may have introduced clashes
** Packing will be checked

CPU Time: 0 days 0 hrs 0 mins 29.18 secs (     29.18 secs)
Finished: Mon Jun 28 00:36:24 2021

******************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT PACKING ANALYSIS                        2.8.3 ***
******************************************************************************************


---------
ENSEMBLES
---------

   Trace Generation
   ----------------
   Ensemble        Trace-type  Length      Sampling Close-contact
   helix_ala       all-atom        70          1.50          1.00

-----------------
ENSEMBLE SYMMETRY
-----------------

   Ensemble "helix_ala" Point Group: 1

   Clash background has been packed at 10.00%

----------------
PACKING FUNCTION
----------------

   There are 9 solutions to pack
   Spreading calculation onto 7 threads.
   Packing analysis
   0% 100%
   |===| DONE


   Packing Table
   -------------
   Solutions accepted if pairwise clashes less than 10 % of trace atoms
   #in  #out Clash-% Symm  SpaceGroup  Annotation                                                   
   1    Top1  0      --    C 1 2 1     RFZ=4.1 TFZ=3.7 PAK=0 LLG=31 TFZ==4.5 LLG=40 TFZ==4.4 PAK=0  
   2    2     0      --    C 1 2 1     RFZ=4.3 TFZ=4.0 PAK=0 LLG=29 LLG=39 PAK=0                    
   3    3     0      --    C 1 2 1     RFZ=4.2 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0                    
   4    4     0      --    C 1 2 1     RFZ=4.1 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0                    
   5    5     0      --    C 1 2 1     RFZ=3.8 TFZ=3.9 PAK=0 LLG=28 LLG=39 PAK=0                    
   6    6     0      --    C 1 2 1     RFZ=4.1 TFZ=3.5 PAK=0 LLG=27 LLG=37 PAK=0                    
   7    7     0      --    C 1 2 1     RFZ=3.8 TFZ=4.6 PAK=0 LLG=27 LLG=37 PAK=0                    
   8    8     0      --    C 1 2 1     RFZ=4.3 TFZ=3.0 PAK=0 LLG=28 LLG=37 PAK=0                    
   9    9     0      --    C 1 2 1     RFZ=4.3 TFZ=3.0 PAK=0 LLG=30 LLG=36 PAK=0                    

   9 accepted of 9 solutions
      9 pack of 9 accepted solutions

------------
OUTPUT FILES
------------

   No files output

CPU Time: 0 days 0 hrs 0 mins 29.22 secs (     29.22 secs)
Finished: Mon Jun 28 00:36:24 2021

******************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT REFINEMENT AND PHASING                  2.8.3 ***
******************************************************************************************


-----------------
TRANSLATIONAL NCS
-----------------

   tNCS not present

-------------------------------
DATA FOR REFINEMENT AND PHASING
-------------------------------

   Outlier Rejection
   -----------------
   No reflections are outliers


   Resolution of All Data (Number):        2.92  48.49 (2447)
   Resolution of Selected Data (Number):   2.92  48.49 (2447)


-------------------
WILSON DISTRIBUTION
-------------------

   Parameters set for Wilson log-likelihood calculation
   E = 0 and variance 1 for each reflection
   Without correction for SigF to the variances,
      Wilson log(likelihood) = - number of acentrics (2035)
                               - half number of centrics (412/2)
                             = -2241
   With correction for SigF,
      Wilson log(likelihood) = -2234.31

----------
ENSEMBLING
----------

   Ensemble Generation
   -------------------
   Resolution of Ensembles: 2.91671
   Scat% Radius Model# Rel-B    RMS   DRMS   VRMS Ensemble                           
     7.8    6.1      1  35.4  1.000  0.000  1.000 helix_ala                          

   Trace Generation
   ----------------
   Ensemble        Trace-type  Length      Sampling Close-contact
   helix_ala       all-atom        70          1.50          1.00

----------
REFINEMENT
----------

   Protocol cycle #1 of 1
   Refinement protocol for this macrocycle:
   ROTATION:         REFINE
   TRANSLATION:      REFINE
   BFACTOR:          REFINE
   MODEL VRMS:       FIX
   CELL SCALE:       FIX
   OCCUPANCY FACTOR: FIX
   LAST ONLY:        FALSE
   ROTATION RESTRAINT:    OFF
   TRANSLATION RESTRAINT: OFF

   There are 9 solutions to refine
   Spreading calculation onto 7 threads.
   Refining solutions
   0% 100%
   |===| DONE


   REFINING SET #1 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   30.1   11.3  121.5 FRAC  0.14 -0.00 -0.21 BFAC -11.61 #TFZ==4.4
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 6 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          38.056                38.434                 0.378

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   30.8   11.1  119.2 FRAC  0.14 -0.00 -0.21 BFAC -13.18 #TFZ==4.4
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   REFINING SET #2 OF 9
   --------------------
   No refinement of parameters


   REFINING SET #3 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  334.3   11.4   89.9 FRAC -0.06  0.01  0.27 BFAC -12.93
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 3 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          37.371                37.393                 0.022

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  334.9   11.5   89.1 FRAC -0.06  0.01  0.27 BFAC -13.35
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   REFINING SET #4 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.8   11.5   80.3 FRAC -0.09 -0.01  0.21 BFAC -12.62
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 3 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          36.529                36.600                 0.071

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  333.0   11.5   81.2 FRAC -0.09 -0.01  0.21 BFAC -13.06
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15


   REFINING SET #5 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  324.9   11.8   22.7 FRAC -0.04  0.01 -0.20 BFAC -12.51
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 2 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          36.713                36.857                 0.144

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  324.0   12.2   23.4 FRAC -0.04  0.02 -0.20 BFAC -14.05
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15


   REFINING SET #6 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   29.8   11.6  118.7 FRAC  0.04 -0.00 -0.16 BFAC -11.67
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 1 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          34.969                34.990                 0.021

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER   29.6   11.7  119.1 FRAC  0.04 -0.00 -0.16 BFAC -12.00
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15


   REFINING SET #7 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  332.9   10.7  279.7 FRAC -0.06 -0.00  0.27 BFAC -11.57
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 1 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          34.820                34.821                 0.001

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  332.9   10.7  279.7 FRAC -0.06 -0.00  0.27 BFAC -11.58
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15


   REFINING SET #8 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  330.0   11.7   82.4 FRAC  0.21  0.00  0.20 BFAC -11.25
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 3 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          35.103                35.317                 0.214

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  329.4   11.6   81.5 FRAC  0.21  0.00  0.20 BFAC -12.34
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15


   REFINING SET #9 OF 9
   --------------------
   Initial Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  335.5   12.1  111.3 FRAC -0.03 -0.01 -0.17 BFAC -7.31
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 4 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          35.923                38.153                 2.230

   Final Parameters:
   SOLU SET 
   SOLU 6DIM ENSE helix_ala EULER  331.4   11.5  114.9 FRAC -0.03 -0.00 -0.17 BFAC -14.11
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15


   Mean and Sigma after Refinement (for Purge)
   -------------------------------------------
   Scoring 504 randomly sampled orientations and translations

   Spreading calculation onto 7 threads.
   Generating Statistics
   0% 100%
   |===| DONE

   Mean Score for Purge before Refinement:  17.44
   Mean Score for Purge after Refinement :  16.89

$TABLE : Refinement After Placing Component #1 (helix_ala  2.92A) :
$GRAPHS 
:Solution Number vs LL-gain:AUTO:1,2,3: :Solution Number vs R-value:AUTO:1,4,5: 
$$
Number final-LLG initial-LLG final-R initial-R
$$ loggraph $$
1      40.46      39.80 58.84 59.03
2      38.99      38.99 58.25 58.25
3      39.36      38.95 59.05 58.98
4      38.87      38.59 58.60 58.67
5      39.56      38.51 57.86 58.11
6      36.98      36.98 58.89 58.94
7      36.81      36.81 58.84 58.84
8      37.93      36.68 58.52 58.57
9      40.48      36.30 57.00 57.42
$$
---------------
FIND DUPLICATES
---------------

   Check for nearly equivalent solutions
   Spreading calculation onto 7 threads.
   Calculating Duplicates for 9 solutions
   0% 100%
   |===| DONE

   No duplicate solutions found

---------------------
FIND TEMPLATE MATCHES
---------------------

   No Template Solution(s) for comparison


---------------
PURGE SELECTION
---------------

   Purge solutions according to highest LLG from Refinement
   --------------------------------------------------------
   Top LLG (all) = 40.4775
   Top LLG (packs) = 40.4775
   Mean LLG = 16.8906
   Percent used for purge = 75%
      Cutoff for acceptance = 34.6
   Number used for purge  = 50
      Cutoff for acceptance = 36.8
   Overall cutoff for acceptance (excluding high TFZ) = 36.8
   Number of solutions stored before purge = 9
   Number of solutions stored (deleted) after purge = 9 (0)


---------------
TFZ EQUIVALENTS
---------------

   Refined TFZ equivalents calculated
   1 top TFZ equivalents calculated

   SOLUTION #1 OF 9
   ----------------
   TFZ equivalent calculation #1 of 1
      TOPFILE

   Spreading calculation onto 7 threads.
   Generating Statistics
   0%                                                                       100%
   |=========================================================================| DONE

   Mean Score (Sigma):       16.70   (4.87)
   Refined TF/TFZ equivalent = 40.48/  4.9 (Unrefined TF/TFZ=36.30/  3.6)


-------
RESULTS
-------

   Refinement Table (Sorted)
   -------------------------
   Refinement to full resolution
   #out =#out #in =T (Start LLG Rval TFZ) (Refined LLG Rval TFZ==) SpaceGroup  Cntrst
   Top1 ---   9            36.3 57.4 n/a          40.5 57.0  4.9   C 1 2 1      1.001
   2    ---   1            39.8 59.0 n/a          40.5 58.8  n/a   C 1 2 1      1.040
   3    ---   5            38.5 58.1 n/a          39.6 57.9  n/a   C 1 2 1      1.009
   4    ---   3            39.0 59.0 n/a          39.4 59.0  n/a   C 1 2 1      1.017
   5    ---   2            39.0 58.3 n/a          39.0 58.3  n/a   C 1 2 1      1.005
   6    ---   4            38.6 58.7 n/a          38.9 58.6  n/a   C 1 2 1      1.045
   7    ---   8            36.7 58.6 n/a          37.9 58.5  n/a   C 1 2 1      1.047
   8    ---   6            37.0 58.9 n/a          37.0 58.9  n/a   C 1 2 1      1.008
   9    ---   7            36.8 58.8 n/a          36.8 58.8  n/a   C 1 2 1       n/a 

   Refinement Table (Variance Ranges)
   ----------------------------------
   Range of delta-VRMS and VRMS given over current solution list (9 solution(s))
   Ensemble        Model#   RMS   Delta-VRMS min/max  (VRMS min/max)
   helix_ala            1   1.000   -0.979/-0.979    ( 0.146/ 0.146 )


------------
OUTPUT FILES
------------

   Calculation of Map Coefficients
   -------------------------------
   1 top map coefficients calculated

   Map coefficient calculated for top solution #1
   SOLU SPAC C 1 2 1
   SOLU 6DIM ENSE helix_ala EULER  331.4   11.5  114.9 FRAC -0.03 -0.00 -0.17 BFAC -14.11 #TFZ==4.9
   SOLU ENSEMBLE helix_ala VRMS DELTA -0.9787 #RMSD  1.00 #VRMS  0.15

   No files output


CPU Time: 0 days 0 hrs 0 mins 30.51 secs (     30.51 secs)
Finished: Mon Jun 28 00:36:24 2021

*** Error in `/home/phaserbuilder/PhaserNightlyBuild/Current/build/exe/phaser': corrupted double-linked list: 0x0000000001b26df0 ***
======= Backtrace: =========
/lib/x86_64-linux-gnu/libc.so.6(+0x777f5)[0x7fec039457f5]
/lib/x86_64-linux-gnu/libc.so.6(+0x7e7d3)[0x7fec0394c7d3]
/lib/x86_64-linux-gnu/libc.so.6(+0x80688)[0x7fec0394e688]
/lib/x86_64-linux-gnu/libc.so.6(cfree+0x4c)[0x7fec0395258c]
/home/phaserbuilder/PhaserNightlyBuild/Current/build/exe/phaser[0x43425f]
/home/phaserbuilder/PhaserNightlyBuild/Current/build/exe/phaser[0x648bd8]
/home/phaserbuilder/PhaserNightlyBuild/Current/build/exe/phaser[0x684476]
/home/phaserbuilder/PhaserNightlyBuild/Current/build/exe/phaser[0x4b79dd]
/home/phaserbuilder/PhaserNightlyBuild/Current/build/exe/phaser[0x48db0f]
/home/phaserbuilder/PhaserNightlyBuild/Current/build/exe/phaser[0x420270]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf0)[0x7fec038ee840]
/home/phaserbuilder/PhaserNightlyBuild/Current/build/exe/phaser[0x425609]
======= Memory map: ========
00400000-00e4f000 r-xp 00000000 08:04 2636898                            /home/phaserbuilder/PhaserNightlyBuild/Current/build/exe/phaser
0104e000-01074000 r--p 00a4e000 08:04 2636898                            /home/phaserbuilder/PhaserNightlyBuild/Current/build/exe/phaser
01074000-01076000 rw-p 00a74000 08:04 2636898                            /home/phaserbuilder/PhaserNightlyBuild/Current/build/exe/phaser
01076000-01077000 rw-p 00000000 00:00 0 
01adf000-025be000 rw-p 00000000 00:00 0                                  [heap]
7febdc000000-7febdc021000 rw-p 00000000 00:00 0 
7febdc021000-7febe0000000 ---p 00000000 00:00 0 
7febe4000000-7febe439a000 rw-p 00000000 00:00 0 
7febe439a000-7febe8000000 ---p 00000000 00:00 0 
7febe8000000-7febe839a000 rw-p 00000000 00:00 0 
7febe839a000-7febec000000 ---p 00000000 00:00 0 
7febec000000-7febec39a000 rw-p 00000000 00:00 0 
7febec39a000-7febf0000000 ---p 00000000 00:00 0 
7febf0000000-7febf039a000 rw-p 00000000 00:00 0 
7febf039a000-7febf4000000 ---p 00000000 00:00 0 
7febf4000000-7febf43a3000 rw-p 00000000 00:00 0 
7febf43a3000-7febf8000000 ---p 00000000 00:00 0 
7febf8000000-7febf839a000 rw-p 00000000 00:00 0 
7febf839a000-7febfc000000 ---p 00000000 00:00 0 
7febffcbb000-7febffcbc000 ---p 00000000 00:00 0 
7febffcbc000-7fec004bc000 rw-p 00000000 00:00 0 
7fec004bc000-7fec004bd000 ---p 00000000 00:00 0 
7fec004bd000-7fec00cbd000 rw-p 00000000 00:00 0 
7fec00cbd000-7fec00cbe000 ---p 00000000 00:00 0 
7fec00cbe000-7fec014be000 rw-p 00000000 00:00 0 
7fec014be000-7fec014bf000 ---p 00000000 00:00 0 
7fec014bf000-7fec01cbf000 rw-p 00000000 00:00 0 
7fec01cbf000-7fec01cc0000 ---p 00000000 00:00 0 
7fec01cc0000-7fec024c0000 rw-p 00000000 00:00 0 
7fec024c0000-7fec024c1000 ---p 00000000 00:00 0 
7fec024c1000-7fec02cc1000 rw-p 00000000 00:00 0 
7fec02cc1000-7fec02cc2000 ---p 00000000 00:00 0 
7fec02cc2000-7fec034c2000 rw-p 00000000 00:00 0 
7fec034c2000-7fec034c5000 r-xp 00000000 08:02 3543525                    /lib/x86_64-linux-gnu/libdl-2.23.so
7fec034c5000-7fec036c4000 ---p 00003000 08:02 3543525                    /lib/x86_64-linux-gnu/libdl-2.23.so
7fec036c4000-7fec036c5000 r--p 00002000 08:02 3543525                    /lib/x86_64-linux-gnu/libdl-2.23.so
7fec036c5000-7fec036c6000 rw-p 00003000 08:02 3543525                    /lib/x86_64-linux-gnu/libdl-2.23.so
7fec036c6000-7fec036cd000 r-xp 00000000 08:02 3543528                    /lib/x86_64-linux-gnu/librt-2.23.so
7fec036cd000-7fec038cc000 ---p 00007000 08:02 3543528                    /lib/x86_64-linux-gnu/librt-2.23.so
7fec038cc000-7fec038cd000 r--p 00006000 08:02 3543528                    /lib/x86_64-linux-gnu/librt-2.23.so
7fec038cd000-7fec038ce000 rw-p 00007000 08:02 3543528                    /lib/x86_64-linux-gnu/librt-2.23.so
7fec038ce000-7fec03a8e000 r-xp 00000000 08:02 3543541                    /lib/x86_64-linux-gnu/libc-2.23.so
7fec03a8e000-7fec03c8e000 ---p 001c0000 08:02 3543541                    /lib/x86_64-linux-gnu/libc-2.23.so
7fec03c8e000-7fec03c92000 r--p 001c0000 08:02 3543541                    /lib/x86_64-linux-gnu/libc-2.23.so
7fec03c92000-7fec03c94000 rw-p 001c4000 08:02 3543541                    /lib/x86_64-linux-gnu/libc-2.23.so
7fec03c94000-7fec03c98000 rw-p 00000000 00:00 0 
7fec03c98000-7fec03cb0000 r-xp 00000000 08:02 3543520                    /lib/x86_64-linux-gnu/libpthread-2.23.so
7fec03cb0000-7fec03eaf000 ---p 00018000 08:02 3543520                    /lib/x86_64-linux-gnu/libpthread-2.23.so
7fec03eaf000-7fec03eb0000 r--p 00017000 08:02 3543520                    /lib/x86_64-linux-gnu/libpthread-2.23.so
7fec03eb0000-7fec03eb1000 rw-p 00018000 08:02 3543520                    /lib/x86_64-linux-gnu/libpthread-2.23.so
7fec03eb1000-7fec03eb5000 rw-p 00000000 00:00 0 
7fec03eb5000-7fec03edd000 r-xp 00000000 08:02 3543527                    /lib/x86_64-linux-gnu/libmvec-2.23.so
7fec03edd000-7fec040dc000 ---p 00028000 08:02 3543527                    /lib/x86_64-linux-gnu/libmvec-2.23.so
7fec040dc000-7fec040dd000 r--p 00027000 08:02 3543527                    /lib/x86_64-linux-gnu/libmvec-2.23.so
7fec040dd000-7fec040de000 rw-p 00028000 08:02 3543527                    /lib/x86_64-linux-gnu/libmvec-2.23.so
7fec040de000-7fec041e6000 r-xp 00000000 08:02 3543533                    /lib/x86_64-linux-gnu/libm-2.23.so
7fec041e6000-7fec043e5000 ---p 00108000 08:02 3543533                    /lib/x86_64-linux-gnu/libm-2.23.so
7fec043e5000-7fec043e6000 r--p 00107000 08:02 3543533                    /lib/x86_64-linux-gnu/libm-2.23.so
7fec043e6000-7fec043e7000 rw-p 00108000 08:02 3543533                    /lib/x86_64-linux-gnu/libm-2.23.so
7fec043e7000-7fec04405000 r-xp 00000000 08:04 2610948                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libboost_filesystem.so
7fec04405000-7fec04605000 ---p 0001e000 08:04 2610948                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libboost_filesystem.so
7fec04605000-7fec04606000 r--p 0001e000 08:04 2610948                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libboost_filesystem.so
7fec04606000-7fec04607000 rw-p 0001f000 08:04 2610948                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libboost_filesystem.so
7fec04607000-7fec04812000 r-xp 00000000 08:04 2610934                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libcctbx_sgtbx_asu.so
7fec04812000-7fec04a11000 ---p 0020b000 08:04 2610934                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libcctbx_sgtbx_asu.so
7fec04a11000-7fec04a19000 r--p 0020a000 08:04 2610934                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libcctbx_sgtbx_asu.so
7fec04a19000-7fec04a1b000 rw-p 00212000 08:04 2610934                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libcctbx_sgtbx_asu.so
7fec04a1b000-7fec04a5b000 r-xp 00000000 08:04 2610949                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libmmtbx_masks.so
7fec04a5b000-7fec04c5b000 ---p 00040000 08:04 2610949                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libmmtbx_masks.so
7fec04c5b000-7fec04c5d000 r--p 00040000 08:04 2610949                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libmmtbx_masks.so
7fec04c5d000-7fec04c5e000 rw-p 00042000 08:04 2610949                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libmmtbx_masks.so
7fec04c5e000-7fec04d34000 r-xp 00000000 08:04 2610950                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libiotbx_pdb.so
7fec04d34000-7fec04f33000 ---p 000d6000 08:04 2610950                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libiotbx_pdb.so
7fec04f33000-7fec04f35000 r--p 000d5000 08:04 2610950                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libiotbx_pdb.so
7fec04f35000-7fec04f3d000 rw-p 000d7000 08:04 2610950                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libiotbx_pdb.so
7fec04f3d000-7fec04f3f000 rw-p 00000000 00:00 0 
7fec04f3f000-7fec0508f000 r-xp 00000000 08:04 2610933                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libcctbx.so
7fec0508f000-7fec0528e000 ---p 00150000 08:04 2610933                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libcctbx.so
7fec0528e000-7fec052b1000 r--p 0014f000 08:04 2610933                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libcctbx.so
7fec052b1000-7fec053d3000 rw-p 00172000 08:04 2610933                    /home/phaserbuilder/PhaserNightlyBuild/Current/build/lib/libcctbx.so
7fec053d3000-7fec053d6000 rw-p 00000000 00:00 0 
7fec053d6000-7fec053fc000 r-xp 00000000 08:02 3543530                    /lib/x86_64-linux-gnu/ld-2.23.so
7fec0541f000-7fec05428000 rw-p 00000000 00:00 0 
7fec05428000-7fec0542b000 r--p 00000000 08:04 2524773                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libgcc_s.so.1
7fec0542b000-7fec05437000 r-xp 00003000 08:04 2524773                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libgcc_s.so.1
7fec05437000-7fec0543a000 r--p 0000f000 08:04 2524773                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libgcc_s.so.1
7fec0543a000-7fec0543b000 r--p 00011000 08:04 2524773                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libgcc_s.so.1
7fec0543b000-7fec0543c000 rw-p 00012000 08:04 2524773                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libgcc_s.so.1
7fec0543c000-7fec0543d000 rw-p 00000000 00:00 0 
7fec0543d000-7fec05447000 r--p 00000000 08:04 2524651                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libgomp.so.1.0.0
7fec05447000-7fec0545e000 r-xp 0000a000 08:04 2524651                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libgomp.so.1.0.0
7fec0545e000-7fec05467000 r--p 00021000 08:04 2524651                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libgomp.so.1.0.0
7fec05467000-7fec05468000 ---p 0002a000 08:04 2524651                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libgomp.so.1.0.0
7fec05468000-7fec05469000 r--p 0002a000 08:04 2524651                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libgomp.so.1.0.0
7fec05469000-7fec0546a000 rw-p 0002b000 08:04 2524651                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libgomp.so.1.0.0
7fec0546a000-7fec0546b000 rw-p 00000000 00:00 0 
7fec05483000-7fec05484000 rw-p 00000000 00:00 0 
7fec05484000-7fec05527000 r--p 00000000 08:04 2524549                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libstdc++.so.6.0.28
7fec05527000-7fec055a6000 r-xp 000a3000 08:04 2524549                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libstdc++.so.6.0.28
7fec055a6000-7fec055e7000 r--p 00122000 08:04 2524549                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libstdc++.so.6.0.28
7fec055e7000-7fec055f2000 r--p 00162000 08:04 2524549                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libstdc++.so.6.0.28
7fec055f2000-7fec055f6000 rw-p 0016d000 08:04 2524549                    /home/phaserbuilder/PhaserNightlyBuild/Current/conda_base/lib/libstdc++.so.6.0.28
7fec055f6000-7fec055fb000 rw-p 00000000 00:00 0 
7fec055fb000-7fec055fc000 r--p 00025000 08:02 3543530                    /lib/x86_64-linux-gnu/ld-2.23.so
7fec055fc000-7fec055fd000 rw-p 00026000 08:02 3543530                    /lib/x86_64-linux-gnu/ld-2.23.so
7fec055fd000-7fec055fe000 rw-p 00000000 00:00 0 
7ffddd412000-7ffddd45a000 rw-p 00000000 00:00 0                          [stack]
7ffddd5f2000-7ffddd5f5000 r--p 00000000 00:00 0                          [vvar]
7ffddd5f5000-7ffddd5f7000 r-xp 00000000 00:00 0                          [vdso]
ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0                  [vsyscall]
Aborted (core dumped)
Temporary folder contents:
/tmp/tmpLNCMsL:
	PHASER.log
Cleaning up temporary folder...done




Back to test
Full traceback:


Traceback (most recent call last):
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests
    resfilesuffix = params.suffix
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 176, in script
    raise RuntimeError("Error exit from process, errorcode %s" % process.returncode)
RuntimeError: Error exit from process, errorcode 134




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ERROR: Error exit from process, errorcode 134

Test 33: tst_btf_beta_blip - python


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



translation_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_Z_SCORES
    

  
ZScore(value = 21.0128)



    

  
ZScore(value = 21.0128)



    OK
  

  

    SOLUTION_SCORES
    

  
TFScore(value = -2966.257)



    

  
TFScore(value = -2966.257)



    OK
  




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symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    OK
  




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solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=3.0 TFZ=21.0)



    

  
Text(value =  RFZ=3.0 TFZ=21.0)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.000)

  
Bfactor(value = 0.000)





    

  

  
Bfactor(value = 0.000)

  
Bfactor(value = 0.000)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.81, 41.34, 183.91 ),
    translation = ( -0.49538, -0.15798, -0.28099 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.70, 77.30, 116.70 ),
    translation = ( 0.91165, 0.31120, 0.90693 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.81, 41.34, 183.91 ),
    translation = ( -0.49538, -0.15798, -0.28099 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.70, 77.30, 116.70 ),
    translation = ( 0.91165, 0.31120, 0.90693 )
    )

)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 34: tst_btf_beta_blip - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



translation_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_Z_SCORES
    

  
ZScore(value = 21.0128)



    

  
ZScore(value = 21.0100)



    OK
  

  

    SOLUTION_SCORES
    

  
TFScore(value = -2966.257)



    

  
TFScore(value = -2966.260)



    OK
  




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symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=3.0 TFZ=21.0)



    

  
Text(value =  RFZ=3.0 TFZ=21.0)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.000)

  
Bfactor(value = 0.000)





    

  

  
Bfactor(value = 0.000)

  
Bfactor(value = 0.000)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.81, 41.34, 183.91 ),
    translation = ( -0.49538, -0.15798, -0.28099 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.70, 77.30, 116.70 ),
    translation = ( 0.91165, 0.31120, 0.90693 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.81, 41.34, 183.91 ),
    translation = ( -0.49538, -0.15798, -0.28099 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.70, 77.30, 116.70 ),
    translation = ( 0.91165, 0.31120, 0.90693 )
    )

)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



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OK

Test 35: tst_prune_T0283 - python


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



pruning_fraction



  

    Name
    Previous version
    This version
    Status
  

  

    PRUNE_FILE
    Text(value = PHASER.1.pdb)
    Text(value = PHASER.1.pdb)
    OK
  

  

    PRUNE_FRACTION
    PruneFraction(value = 0.913)
    PruneFraction(value = 0.913)
    OK
  




Back to comparisons
pruning_scores



  

    Name
    Previous version
    This version
    Status
  

  

    PRUNING_SCORE
    

  
LLGScore(value = 47.95)



    

  
LLGScore(value = 47.95)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 36: tst_prune_T0283 - script


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



pruning_fraction



  

    Name
    Previous version
    This version
    Status
  

  

    PRUNE_FILE
    Text(value = PHASER.1.pdb)
    Text(value = PHASER.1.pdb)
    OK
  

  

    PRUNE_FRACTION
    PruneFraction(value = 0.913)
    PruneFraction(value = 0.913)
    OK
  




Back to comparisons
pruning_scores



  

    Name
    Previous version
    This version
    Status
  

  

    PRUNING_SCORE
    

  
LLGScore(value = 47.95)



    

  
LLGScore(value = 47.90)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 37: tst_auto_hibcacb - python


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 48.83)

  
LLGScore(value = 42.64)

  
LLGScore(value = 40.35)



    

  
LLGScore(value = 48.82)

  
LLGScore(value = 42.79)

  
LLGScore(value = 40.39)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = 1i6p)



  

  
Text(value = 1i6p)



  

  
Text(value = 1i6p)





    

  

  
Text(value = 1i6p)



  

  
Text(value = 1i6p)



  

  
Text(value = 1i6p)





    OK
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 0.536)





  

  

  
VRMS(value = 0.828)





  

  

  
VRMS(value = 0.752)







    

  

  

  
VRMS(value = 0.536)





  

  

  
VRMS(value = 0.828)





  

  

  
VRMS(value = 0.752)







    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 232.807)

  
CellAxis(value = 144.602)

  
CellAxis(value = 52.101)

  
CellAngle(value = 90.00)

  
CellAngle(value = 94.10)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 232.807)

  
CellAxis(value = 144.602)

  
CellAxis(value = 52.101)

  
CellAngle(value = 90.00)

  
CellAngle(value = 94.10)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=5.1 TFZ=4.4 PAK=1 LLG=49 TFZ==6.0 LLG=49 TFZ==6.0 PAK=1 LLG=49 TFZ==6.0)

  
Text(value =  RFZ=5.6 TFZ=3.2 PAK=0 LLG=42 LLG=43 PAK=0 LLG=43)

  
Text(value =  RFZ=5.6 TFZ=3.5 PAK=0 LLG=40 LLG=40 PAK=0 LLG=40)



    

  
Text(value =  RFZ=5.1 TFZ=4.4 PAK=1 LLG=49 TFZ==6.0 LLG=49 TFZ==6.0 PAK=1 LLG=49 TFZ==6.0)

  
Text(value =  RFZ=5.6 TFZ=3.2 PAK=0 LLG=42 LLG=43 PAK=0 LLG=43)

  
Text(value =  RFZ=5.6 TFZ=3.5 PAK=0 LLG=40 LLG=40 PAK=0 LLG=40)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 3)
    Integer(value = 3)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.128)



  

  
Bfactor(value = -0.478)



  

  
Bfactor(value = 0.305)





    

  

  
Bfactor(value = 0.082)



  

  
Bfactor(value = -0.391)



  

  
Bfactor(value = 0.305)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 359.25, 92.57, 135.55 ),
    translation = ( -0.20467, 0.49903, -0.89044 )
    )

)

  
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 177.94, 86.40, 135.03 ),
    translation = ( -0.08444, -0.51122, -0.89392 )
    )

)

  
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 241.25, 85.40, 132.71 ),
    translation = ( -0.00543, 0.49648, -0.89986 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 359.26, 92.57, 135.56 ),
    translation = ( -0.20471, 0.49909, -0.89020 )
    )

)

  
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 177.95, 86.26, 134.92 ),
    translation = ( -0.08497, -0.51044, -0.89635 )
    )

)

  
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 241.24, 85.40, 132.71 ),
    translation = ( -0.00542, 0.49642, -0.89986 )
    )

)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 38: tst_auto_hibcacb - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 48.83)

  
LLGScore(value = 42.64)

  
LLGScore(value = 40.35)



    

  
LLGScore(value = 48.80)

  
LLGScore(value = 42.80)

  
LLGScore(value = 40.40)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 232.807)

  
CellAxis(value = 144.602)

  
CellAxis(value = 52.101)

  
CellAngle(value = 90.00)

  
CellAngle(value = 94.10)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 232.810)

  
CellAxis(value = 144.600)

  
CellAxis(value = 52.100)

  
CellAngle(value = 90.00)

  
CellAngle(value = 94.10)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=5.1 TFZ=4.4 PAK=1 LLG=49 TFZ==6.0 LLG=49 TFZ==6.0 PAK=1 LLG=49 TFZ==6.0)

  
Text(value =  RFZ=5.6 TFZ=3.2 PAK=0 LLG=42 LLG=43 PAK=0 LLG=43)

  
Text(value =  RFZ=5.6 TFZ=3.5 PAK=0 LLG=40 LLG=40 PAK=0 LLG=40)



    

  
Text(value =  RFZ=5.1 TFZ=4.4 PAK=1 LLG=49 TFZ==6.0 LLG=49 TFZ==6.0 PAK=1 LLG=49 TFZ==6.0)

  
Text(value =  RFZ=5.6 TFZ=3.2 PAK=0 LLG=42 LLG=43 PAK=0 LLG=43)

  
Text(value =  RFZ=5.6 TFZ=3.5 PAK=0 LLG=40 LLG=40 PAK=0 LLG=40)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 3)
    Integer(value = 3)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.128)



  

  
Bfactor(value = -0.478)



  

  
Bfactor(value = 0.305)





    

  

  
Bfactor(value = 0.082)



  

  
Bfactor(value = -0.391)



  

  
Bfactor(value = 0.305)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 359.25, 92.57, 135.55 ),
    translation = ( -0.20467, 0.49903, -0.89044 )
    )

)

  
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 177.94, 86.40, 135.03 ),
    translation = ( -0.08444, -0.51122, -0.89392 )
    )

)

  
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 241.25, 85.40, 132.71 ),
    translation = ( -0.00543, 0.49648, -0.89986 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 359.26, 92.57, 135.56 ),
    translation = ( -0.20471, 0.49909, -0.89020 )
    )

)

  
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 177.94, 86.26, 134.92 ),
    translation = ( -0.08497, -0.51044, -0.89635 )
    )

)

  
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 241.24, 85.40, 132.71 ),
    translation = ( -0.00542, 0.49642, -0.89986 )
    )

)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 0.536)





  

  

  
VRMS(value = 0.828)





  

  

  
VRMS(value = 0.752)







    

  

  

  
VRMS(value = 0.536)





  

  

  
VRMS(value = 0.828)





  

  

  
VRMS(value = 0.752)







    OK
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = 1i6p)



  

  
Text(value = 1i6p)



  

  
Text(value = 1i6p)





    

  

  
Text(value = 1i6p)



  

  
Text(value = 1i6p)



  

  
Text(value = 1i6p)





    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 39: tst_rnp_toxd - python


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 62.15)



    

  
LLGScore(value = 62.15)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = toxd)





    

  

  
Text(value = toxd)





    OK
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 1.136)

  
VRMS(value = 1.120)







    

  

  

  
VRMS(value = 1.136)

  
VRMS(value = 1.120)







    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)



    

  
Text(value =  RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 2.756)





    

  

  
Bfactor(value = 2.756)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.50, 202.63 ),
    translation = ( 0.88160, 0.19895, 0.92854 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.50, 202.63 ),
    translation = ( 0.88160, 0.19895, 0.92854 )
    )

)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 40: tst_rnp_toxd - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 62.15)



    

  
LLGScore(value = 62.20)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.580)

  
CellAxis(value = 38.730)

  
CellAxis(value = 23.190)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)



    

  
Text(value =  RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 2.756)





    

  

  
Bfactor(value = 2.756)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.50, 202.63 ),
    translation = ( 0.88160, 0.19895, 0.92854 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.50, 202.63 ),
    translation = ( 0.88160, 0.19895, 0.92854 )
    )

)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 1.136)

  
VRMS(value = 1.120)







    

  

  

  
VRMS(value = 1.139)

  
VRMS(value = 1.121)







    OK
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = toxd)





    

  

  
Text(value = toxd)





    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 41: tst_brf_beta_blip - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



rotation_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    SOLUTION_ANNOTATION
    Text(value = )
    Text(value = )
    OK
  

  

    SOLUTIONS
    

  
RotationPeak(
  ensemble = beta,
  rotation = ( 83.66, 40.00, 182.15 )
  )



    

  
RotationPeak(
  ensemble = beta,
  rotation = ( 83.66, 40.00, 182.15 )
  )



    OK
  

  

    SOLUTION_SCORES
    

  
RFScore(value = 85.691)



    

  
RFScore(value = 85.691)



    OK
  

  

    SOLUTION_Z_SCORES
    

  
ZScore(value = 10.0419)



    

  
ZScore(value = 10.0419)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 42: tst_brf_beta_blip - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



rotation_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    SOLUTION_ANNOTATION
    Text(value = )
    Text(value = )
    OK
  

  

    SOLUTIONS
    

  
RotationPeak(
  ensemble = beta,
  rotation = ( 83.66, 40.00, 182.15 )
  )



    

  
RotationPeak(
  ensemble = beta,
  rotation = ( 83.66, 40.00, 182.15 )
  )



    OK
  

  

    SOLUTION_SCORES
    

  
RFScore(value = 85.691)



    

  
RFScore(value = 85.690)



    OK
  

  

    SOLUTION_Z_SCORES
    

  
ZScore(value = 10.0419)



    

  
ZScore(value = 10.0400)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 43: tstb_ep_rusti_s - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = 0.29)

  
ScatteringFactor(value = -9.09)



    

  
ScatteringFactor(value = 0.29)

  
ScatteringFactor(value = -9.09)



    OK
  

  

    F_ELEM
    

  
Text(value = S)

  
Text(value = CU)



    

  
Text(value = S)

  
Text(value = CU)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 0.45)

  
ScatteringFactor(value = 3.93)



    

  
ScatteringFactor(value = 0.45)

  
ScatteringFactor(value = 3.93)



    OK
  




Back to comparisons
ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 7898)
    Integer(value = 7898)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -693.3)
    SAD_LLG(value = -693.3)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 3)
    Integer(value = 3)
    OK
  

  

    ATOMS
    AtomSet(
  Atom CU(
    coords = ( 0.15014, 0.24956, 0.42650 ),
    occ = 1.033,
    uiso = -1.0000
    )
,
  Atom S(
    coords = ( 0.16041, 0.21825, 0.37626 ),
    occ = 1.340,
    uiso = 0.1250
    )
,
  Atom S(
    coords = ( 0.08098, 0.26583, 0.42188 ),
    occ = 1.039,
    uiso = 0.1355
    )

)		
    AtomSet(
  Atom CU(
    coords = ( 0.15014, 0.24956, 0.42650 ),
    occ = 1.033,
    uiso = -1.0000
    )
,
  Atom S(
    coords = ( 0.16041, 0.21825, 0.37626 ),
    occ = 1.340,
    uiso = 0.1250
    )
,
  Atom S(
    coords = ( 0.08098, 0.26583, 0.42189 ),
    occ = 1.039,
    uiso = 0.1355
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 44: tstb_ep_rusti_s - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = 0.29)

  
ScatteringFactor(value = -9.09)



    

  
ScatteringFactor(value = 0.29)

  
ScatteringFactor(value = -9.09)



    OK
  

  

    F_ELEM
    

  
Text(value = S)

  
Text(value = CU)



    

  
Text(value = S)

  
Text(value = CU)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 0.45)

  
ScatteringFactor(value = 3.93)



    

  
ScatteringFactor(value = 0.45)

  
ScatteringFactor(value = 3.93)



    OK
  




Back to comparisons
ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 7898)
    Integer(value = 7898)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -693.3)
    SAD_LLG(value = -693.3)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 3)
    Integer(value = 3)
    OK
  

  

    ATOMS
    AtomSet(
  Atom CU(
    coords = ( 0.15014, 0.24956, 0.42650 ),
    occ = 1.033,
    uiso = -1.0000
    )
,
  Atom S(
    coords = ( 0.16041, 0.21825, 0.37626 ),
    occ = 1.340,
    uiso = 0.1250
    )
,
  Atom S(
    coords = ( 0.08098, 0.26583, 0.42188 ),
    occ = 1.039,
    uiso = 0.1355
    )

)		
    AtomSet(
  Atom CU(
    coords = ( 0.15010, 0.24960, 0.42650 ),
    occ = 1.030,
    uiso = -1.0000
    )
,
  Atom S(
    coords = ( 0.16040, 0.21830, 0.37630 ),
    occ = 1.340,
    uiso = 0.1250
    )
,
  Atom S(
    coords = ( 0.08100, 0.26580, 0.42190 ),
    occ = 1.040,
    uiso = 0.1355
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 45: tst_ptf_1bik_toxd - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 164.28)



    

  
LLGScore(value = 164.39)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = ens1bik)





    

  

  
Text(value = ens1bik)





    OK
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 0.797)







    

  

  

  
VRMS(value = 0.797)







    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=5.5 TFZ=31.4 PAK=0 LLG=113 LLG=164 PAK=1 LLG=164)



    

  
Text(value =  RFZ=5.5 TFZ=31.4 PAK=0 LLG=113 LLG=164 PAK=1 LLG=164)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.201)





    

  

  
Bfactor(value = 0.202)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = ens1bik,
    rotation = ( 321.40, 21.14, 204.27 ),
    translation = ( 0.62263, -0.19923, -0.52843 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = ens1bik,
    rotation = ( 321.39, 21.13, 204.28 ),
    translation = ( 0.62266, -0.19937, -0.52816 )
    )

)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 46: tst_ptf_1bik_toxd - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 164.28)



    

  
LLGScore(value = 164.40)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.580)

  
CellAxis(value = 38.730)

  
CellAxis(value = 23.190)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=5.5 TFZ=31.4 PAK=0 LLG=113 LLG=164 PAK=1 LLG=164)



    

  
Text(value =  RFZ=5.5 TFZ=31.4 PAK=0 LLG=113 LLG=164 PAK=1 LLG=164)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.201)





    

  

  
Bfactor(value = 0.202)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = ens1bik,
    rotation = ( 321.40, 21.14, 204.27 ),
    translation = ( 0.62263, -0.19923, -0.52843 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = ens1bik,
    rotation = ( 321.39, 21.13, 204.28 ),
    translation = ( 0.62266, -0.19937, -0.52816 )
    )

)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 0.797)







    

  

  

  
VRMS(value = 0.800)







    OK
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = ens1bik)





    

  

  
Text(value = ens1bik)





    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 47: tst_anisotropy_iod - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



mr_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    SIGF_SIZE
    Integer(value = 10038)
    Integer(value = 10038)
    OK
  

  

    F_SIZE
    Integer(value = 10038)
    Integer(value = 10038)
    OK
  

  

    MILLER_SIZE
    Integer(value = 10038)
    Integer(value = 10038)
    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 78.110)

  
CellAxis(value = 78.110)

  
CellAxis(value = 37.010)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 78.110)

  
CellAxis(value = 78.110)

  
CellAxis(value = 37.010)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
anisotropy_correction



  

    Name
    Previous version
    This version
    Status
  

  

    WILSON_K
    WilsonK(value = 1.21937)
    WilsonK(value = 1.21937)
    OK
  

  

    WILSON_B
    WilsonB(value = 18.937018)
    WilsonB(value = 18.937018)
    OK
  

  

    PRINCIPAL_COMPONENTS
    

  
AnisotropyPrincipalComponent(value = 1.19925)

  
AnisotropyPrincipalComponent(value = 1.19925)

  
AnisotropyPrincipalComponent(value = -2.39850)



    

  
AnisotropyPrincipalComponent(value = 1.19925)

  
AnisotropyPrincipalComponent(value = 1.19925)

  
AnisotropyPrincipalComponent(value = -2.39850)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 48: tst_anisotropy_iod - script


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Output:






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Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



mr_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    SIGF_SIZE
    Integer(value = 10038)
    Integer(value = 10038)
    OK
  

  

    F_SIZE
    Integer(value = 10038)
    Integer(value = 10038)
    OK
  

  

    MILLER_SIZE
    Integer(value = 10038)
    Integer(value = 10038)
    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 78.110)

  
CellAxis(value = 78.110)

  
CellAxis(value = 37.010)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 78.110)

  
CellAxis(value = 78.110)

  
CellAxis(value = 37.010)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
anisotropy_correction



  

    Name
    Previous version
    This version
    Status
  

  

    WILSON_K
    WilsonK(value = 1.21937)
    WilsonK(value = 1.21937)
    OK
  

  

    WILSON_B
    WilsonB(value = 18.937018)
    WilsonB(value = 18.937000)
    OK
  

  

    PRINCIPAL_COMPONENTS
    

  
AnisotropyPrincipalComponent(value = 1.19925)

  
AnisotropyPrincipalComponent(value = 1.19925)

  
AnisotropyPrincipalComponent(value = -2.39850)



    

  
AnisotropyPrincipalComponent(value = 1.19900)

  
AnisotropyPrincipalComponent(value = 1.19900)

  
AnisotropyPrincipalComponent(value = -2.39900)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 49: tst_ep_partial_ix_iod - python

ERROR

Jump to output, traceback or message


Output:


Temporary folder: /tmp/tmpLrwu8A
# Running test with phaser python interface using crash-safe mode #
Temporary folder contents:
/tmp/tmpLrwu8A:
	tmpakp5c0.in.pickle
	tmpiEeyO8.out.pickle
Cleaning up temporary folder...done




Back to test
Full traceback:


Traceback (most recent call last):
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests
    resfilesuffix = params.suffix
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 68, in python_safe
    raise RuntimeError( "Error exit from process")
RuntimeError: Error exit from process




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ERROR: Error exit from process

Test 50: tst_ep_partial_ix_iod - script


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = 0.00)



    

  
ScatteringFactor(value = 0.00)



    OK
  

  

    F_ELEM
    

  
Text(value = AX)



    

  
Text(value = AX)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 1.00)



    

  
ScatteringFactor(value = 1.00)



    OK
  




Back to comparisons
ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 10038)
    Integer(value = 10038)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -1181.7)
    SAD_LLG(value = -1181.7)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 15)
    Integer(value = 15)
    OK
  

  

    ATOMS
    AtomSet(
  Atom AX(
    coords = ( 0.15710, 0.15710, 0.50000 ),
    occ = 4.340,
    uiso = 0.3023
    )
,
  Atom AX(
    coords = ( 0.00653, 0.30365, 0.65015 ),
    occ = 4.881,
    uiso = 0.3320
    )
,
  Atom AX(
    coords = ( 0.09203, 0.13116, 0.39693 ),
    occ = 3.309,
    uiso = 0.2830
    )
,
  Atom AX(
    coords = ( -0.10223, 0.39095, 0.27975 ),
    occ = 1.906,
    uiso = 0.2395
    )
,
  Atom AX(
    coords = ( -0.04029, 0.07868, -0.08180 ),
    occ = 2.168,
    uiso = 0.3426
    )
,
  Atom AX(
    coords = ( 0.04166, 0.26138, -0.17337 ),
    occ = 2.755,
    uiso = 0.3698
    )
,
  Atom AX(
    coords = ( 0.14909, 0.37453, 0.43343 ),
    occ = 1.965,
    uiso = 0.3238
    )
,
  Atom AX(
    coords = ( 0.13334, 0.45934, 0.36536 ),
    occ = 2.503,
    uiso = 0.3462
    )
,
  Atom AX(
    coords = ( -0.12044, 0.24521, 0.41372 ),
    occ = 0.866,
    uiso = 0.2114
    )
,
  Atom AX(
    coords = ( -0.14328, 0.20118, 0.65559 ),
    occ = 1.187,
    uiso = 0.3027
    )
,
  Atom AX(
    coords = ( -0.14751, 0.13910, -0.13378 ),
    occ = 0.976,
    uiso = 0.2949
    )
,
  Atom AX(
    coords = ( -0.04295, 0.30696, -0.01706 ),
    occ = 1.070,
    uiso = 0.3114
    )
,
  Atom AX(
    coords = ( 0.13155, 0.16992, 0.15431 ),
    occ = 0.670,
    uiso = 0.2379
    )
,
  Atom AX(
    coords = ( 0.06959, 0.17144, -0.02054 ),
    occ = 0.707,
    uiso = 0.2495
    )
,
  Atom AX(
    coords = ( 0.03465, 0.47678, 0.53411 ),
    occ = 0.901,
    uiso = 0.3207
    )

)		
    AtomSet(
  Atom AX(
    coords = ( 0.15710, 0.15710, 0.50000 ),
    occ = 4.340,
    uiso = 0.3023
    )
,
  Atom AX(
    coords = ( 0.00650, 0.30370, 0.65010 ),
    occ = 4.880,
    uiso = 0.3320
    )
,
  Atom AX(
    coords = ( 0.09200, 0.13120, 0.39690 ),
    occ = 3.310,
    uiso = 0.2831
    )
,
  Atom AX(
    coords = ( -0.10220, 0.39090, 0.27980 ),
    occ = 1.910,
    uiso = 0.2395
    )
,
  Atom AX(
    coords = ( -0.04030, 0.07870, -0.08180 ),
    occ = 2.170,
    uiso = 0.3426
    )
,
  Atom AX(
    coords = ( 0.04170, 0.26140, -0.17340 ),
    occ = 2.760,
    uiso = 0.3698
    )
,
  Atom AX(
    coords = ( 0.14910, 0.37450, 0.43340 ),
    occ = 1.960,
    uiso = 0.3238
    )
,
  Atom AX(
    coords = ( 0.13330, 0.45930, 0.36540 ),
    occ = 2.500,
    uiso = 0.3463
    )
,
  Atom AX(
    coords = ( -0.12040, 0.24520, 0.41370 ),
    occ = 0.870,
    uiso = 0.2114
    )
,
  Atom AX(
    coords = ( -0.14330, 0.20120, 0.65560 ),
    occ = 1.190,
    uiso = 0.3027
    )
,
  Atom AX(
    coords = ( -0.14750, 0.13910, -0.13380 ),
    occ = 0.980,
    uiso = 0.2948
    )
,
  Atom AX(
    coords = ( -0.04290, 0.30700, -0.01710 ),
    occ = 1.070,
    uiso = 0.3114
    )
,
  Atom AX(
    coords = ( 0.13160, 0.16990, 0.15430 ),
    occ = 0.670,
    uiso = 0.2379
    )
,
  Atom AX(
    coords = ( 0.06960, 0.17140, -0.02050 ),
    occ = 0.710,
    uiso = 0.2495
    )
,
  Atom AX(
    coords = ( 0.03460, 0.47680, 0.53410 ),
    occ = 0.900,
    uiso = 0.3207
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 51: tst_sceds - python


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sceds_score



  

    Name
    Previous version
    This version
    Status
  

  

    SCEDS_TABLE
    Text(value = 
   Best Domain Division
   --------------------
   SCEDS = ws*Sphericity + wc*Continuity + we*Equality + wd*Density
         = 4*0.95 + 0*0.50 + 1*0.76 + 1*0.79
         = 3.81 + 0.00 + 0.76 + 0.79
         = 5.36
   Mode Combination = 7 11 
   Domain Division #CA atoms: 179/73 (11 excluded)
      Domain #1: 37   -> 72  
               + 146  -> 288 
      Domain #2: 73   -> 145 
      Excluded : 26   -> 36  

)
    Text(value = 
   Best Domain Division
   --------------------
   SCEDS = ws*Sphericity + wc*Continuity + we*Equality + wd*Density
         = 4*0.95 + 0*0.50 + 1*0.76 + 1*0.79
         = 3.81 + 0.00 + 0.76 + 0.79
         = 5.36
   Mode Combination = 7 11 
   Domain Division #CA atoms: 179/73 (11 excluded)
      Domain #1: 37   -> 72  
               + 146  -> 288 
      Domain #2: 73   -> 145 
      Excluded : 26   -> 36  

)
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 1, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 52: tst_sceds - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sceds_score



  

    Name
    Previous version
    This version
    Status
  

  

    SCEDS_TABLE
    Text(value = 
   Best Domain Division
   --------------------
   SCEDS = ws*Sphericity + wc*Continuity + we*Equality + wd*Density
         = 4*0.95 + 0*0.50 + 1*0.76 + 1*0.79
         = 3.81 + 0.00 + 0.76 + 0.79
         = 5.36
   Mode Combination = 7 11 
   Domain Division #CA atoms: 179/73 (11 excluded)
      Domain #1: 37   -> 72  
               + 146  -> 288 
      Domain #2: 73   -> 145 
      Excluded : 26   -> 36  

)
    Text(value = 
   Best Domain Division
   --------------------
   SCEDS = ws*Sphericity + wc*Continuity + we*Equality + wd*Density
         = 4*0.95 + 0*0.50 + 1*0.76 + 1*0.79
         = 3.81 + 0.00 + 0.76 + 0.79
         = 5.36
   Mode Combination = 7 11 
   Domain Division #CA atoms: 179/73 (11 excluded)
      Domain #1: 37   -> 72  
               + 146  -> 288 
      Domain #2: 73   -> 145 
      Excluded : 26   -> 36  

)
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 1, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 53: tstb_ep_auto_trypse - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 6485)
    Integer(value = 6485)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -563.4)
    SAD_LLG(value = -563.4)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    ATOMS
    AtomSet(
  Atom SE(
    coords = ( 0.57624, 0.04815, 0.48168 ),
    occ = 1.469,
    uiso = 0.1781
    )

)		
    AtomSet(
  Atom SE(
    coords = ( 0.57624, 0.04815, 0.48168 ),
    occ = 1.469,
    uiso = 0.1781
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 54: tstb_ep_auto_trypse - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 6485)
    Integer(value = 6485)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -563.4)
    SAD_LLG(value = -563.4)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    ATOMS
    AtomSet(
  Atom SE(
    coords = ( 0.57624, 0.04815, 0.48168 ),
    occ = 1.469,
    uiso = 0.1781
    )

)		
    AtomSet(
  Atom SE(
    coords = ( 0.57620, 0.04820, 0.48170 ),
    occ = 1.470,
    uiso = 0.1781
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 55: tstl_auto_beta_blip - python


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 1053.55)



    

  
LLGScore(value = 1053.55)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = beta)

  
Text(value = blip)





    

  

  
Text(value = beta)

  
Text(value = blip)





    OK
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 0.676)



  

  
VRMS(value = 0.809)







    

  

  

  
VRMS(value = 0.676)



  

  
VRMS(value = 0.809)







    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=10.3 TFZ=19.2 PAK=0 LLG=457 TFZ==23.7 RFZ=7.2 TFZ=26.8 PAK=0 LLG=1038 TFZ==30.0 LLG=1054 TFZ==30.2)



    

  
Text(value =  RFZ=10.3 TFZ=19.2 PAK=0 LLG=457 TFZ==23.7 RFZ=7.2 TFZ=26.8 PAK=0 LLG=1038 TFZ==30.0 LLG=1054 TFZ==30.2)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 5.641)

  
Bfactor(value = 10.786)





    

  

  
Bfactor(value = 5.641)

  
Bfactor(value = 10.786)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.92, 41.27, 183.90 ),
    translation = ( -0.49561, -0.15817, -0.28090 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.88, 80.98, 117.29 ),
    translation = ( -0.12351, 0.29366, -0.09240 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.92, 41.27, 183.90 ),
    translation = ( -0.49561, -0.15817, -0.28090 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.88, 80.98, 117.29 ),
    translation = ( -0.12351, 0.29366, -0.09240 )
    )

)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 56: tstl_auto_beta_blip - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 1053.55)



    

  
LLGScore(value = 1053.50)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=10.3 TFZ=19.2 PAK=0 LLG=457 TFZ==23.7 RFZ=7.2 TFZ=26.8 PAK=0 LLG=1038 TFZ==30.0 LLG=1054 TFZ==30.2)



    

  
Text(value =  RFZ=10.3 TFZ=19.2 PAK=0 LLG=457 TFZ==23.7 RFZ=7.2 TFZ=26.8 PAK=0 LLG=1038 TFZ==30.0 LLG=1054 TFZ==30.2)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 5.641)

  
Bfactor(value = 10.786)





    

  

  
Bfactor(value = 5.641)

  
Bfactor(value = 10.786)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.92, 41.27, 183.90 ),
    translation = ( -0.49561, -0.15817, -0.28090 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.88, 80.98, 117.29 ),
    translation = ( -0.12351, 0.29366, -0.09240 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.92, 41.27, 183.90 ),
    translation = ( -0.49561, -0.15817, -0.28090 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.88, 80.98, 117.29 ),
    translation = ( -0.12351, 0.29366, -0.09240 )
    )

)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 0.676)



  

  
VRMS(value = 0.809)







    

  

  

  
VRMS(value = 0.675)



  

  
VRMS(value = 0.811)







    OK
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = beta)

  
Text(value = blip)





    

  

  
Text(value = beta)

  
Text(value = blip)





    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 57: tst_ep_atoms_partial_iod - python

ERROR

Jump to output, traceback or message


Output:


Temporary folder: /tmp/tmpd8aU1o
# Running test with phaser python interface using crash-safe mode #
Temporary folder contents:
/tmp/tmpd8aU1o:
	tmpfsRHvr.out.pickle
	tmpyoze8k.in.pickle
Cleaning up temporary folder...done




Back to test
Full traceback:


Traceback (most recent call last):
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests
    resfilesuffix = params.suffix
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 68, in python_safe
    raise RuntimeError( "Error exit from process")
RuntimeError: Error exit from process




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ERROR: Error exit from process

Test 58: tst_ep_atoms_partial_iod - script


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = -0.58)



    

  
ScatteringFactor(value = -0.58)



    OK
  

  

    F_ELEM
    

  
Text(value = I)



    

  
Text(value = I)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 6.84)



    

  
ScatteringFactor(value = 6.84)



    OK
  




Back to comparisons
ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 10038)
    Integer(value = 10038)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -1410.9)
    SAD_LLG(value = -1410.9)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 17)
    Integer(value = 17)
    OK
  

  

    ATOMS
    AtomSet(
  Atom I(
    coords = ( 0.15715, 0.15715, 0.50000 ),
    occ = 0.647,
    uiso = 0.2800
    )
,
  Atom I(
    coords = ( 0.00647, 0.30358, 0.65021 ),
    occ = 0.694,
    uiso = 0.2974
    )
,
  Atom I(
    coords = ( 0.09206, 0.13121, 0.39664 ),
    occ = 0.474,
    uiso = 0.2584
    )
,
  Atom I(
    coords = ( 0.10197, 0.60899, 0.77993 ),
    occ = 0.277,
    uiso = 0.2291
    )
,
  Atom I(
    coords = ( 0.04009, 0.92137, 0.41927 ),
    occ = 0.357,
    uiso = 0.3619
    )
,
  Atom I(
    coords = ( 0.12639, 0.64865, 0.18287 ),
    occ = 0.277,
    uiso = 0.2892
    )
,
  Atom I(
    coords = ( 0.13353, 0.45935, 0.36526 ),
    occ = 0.375,
    uiso = 0.3293
    )
,
  Atom I(
    coords = ( 0.04184, 0.26094, -0.17371 ),
    occ = 0.416,
    uiso = 0.3752
    )
,
  Atom I(
    coords = ( -0.14292, 0.20036, 0.65602 ),
    occ = 0.183,
    uiso = 0.3191
    )
,
  Atom I(
    coords = ( 0.03658, 0.38795, 0.72501 ),
    occ = 0.122,
    uiso = 0.2985
    )
,
  Atom I(
    coords = ( -0.04237, 0.30684, -0.01720 ),
    occ = 0.159,
    uiso = 0.3203
    )
,
  Atom I(
    coords = ( -0.12023, 0.24446, 0.41384 ),
    occ = 0.140,
    uiso = 0.2288
    )
,
  Atom I(
    coords = ( -0.14746, 0.13839, -0.13291 ),
    occ = 0.149,
    uiso = 0.2770
    )
,
  Atom I(
    coords = ( 0.13118, 0.16944, 0.15368 ),
    occ = 0.101,
    uiso = 0.2312
    )
,
  Atom I(
    coords = ( 0.06891, 0.17170, -0.01957 ),
    occ = 0.110,
    uiso = 0.2612
    )
,
  Atom I(
    coords = ( 0.07259, 0.11641, 0.06771 ),
    occ = 0.096,
    uiso = 0.2514
    )
,
  Atom I(
    coords = ( 0.03441, 0.47655, 0.53416 ),
    occ = 0.127,
    uiso = 0.3205
    )

)		
    AtomSet(
  Atom I(
    coords = ( 0.15710, 0.15710, 0.50000 ),
    occ = 0.650,
    uiso = 0.2800
    )
,
  Atom I(
    coords = ( 0.00650, 0.30360, 0.65020 ),
    occ = 0.690,
    uiso = 0.2974
    )
,
  Atom I(
    coords = ( 0.09210, 0.13120, 0.39660 ),
    occ = 0.470,
    uiso = 0.2584
    )
,
  Atom I(
    coords = ( 0.10200, 0.60900, 0.77990 ),
    occ = 0.280,
    uiso = 0.2291
    )
,
  Atom I(
    coords = ( 0.04010, 0.92140, 0.41930 ),
    occ = 0.360,
    uiso = 0.3620
    )
,
  Atom I(
    coords = ( 0.12640, 0.64870, 0.18290 ),
    occ = 0.280,
    uiso = 0.2891
    )
,
  Atom I(
    coords = ( 0.13350, 0.45930, 0.36530 ),
    occ = 0.370,
    uiso = 0.3293
    )
,
  Atom I(
    coords = ( 0.04180, 0.26090, -0.17370 ),
    occ = 0.420,
    uiso = 0.3751
    )
,
  Atom I(
    coords = ( -0.14290, 0.20040, 0.65600 ),
    occ = 0.180,
    uiso = 0.3190
    )
,
  Atom I(
    coords = ( 0.03660, 0.38800, 0.72500 ),
    occ = 0.120,
    uiso = 0.2985
    )
,
  Atom I(
    coords = ( -0.04240, 0.30680, -0.01720 ),
    occ = 0.160,
    uiso = 0.3203
    )
,
  Atom I(
    coords = ( -0.12020, 0.24450, 0.41380 ),
    occ = 0.140,
    uiso = 0.2289
    )
,
  Atom I(
    coords = ( -0.14750, 0.13840, -0.13290 ),
    occ = 0.150,
    uiso = 0.2770
    )
,
  Atom I(
    coords = ( 0.13120, 0.16940, 0.15370 ),
    occ = 0.100,
    uiso = 0.2311
    )
,
  Atom I(
    coords = ( 0.06890, 0.17170, -0.01960 ),
    occ = 0.110,
    uiso = 0.2612
    )
,
  Atom I(
    coords = ( 0.07260, 0.11640, 0.06770 ),
    occ = 0.100,
    uiso = 0.2514
    )
,
  Atom I(
    coords = ( 0.03440, 0.47660, 0.53420 ),
    occ = 0.130,
    uiso = 0.3206
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 59: tst_pak_toxd - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 0.00)



    

  
LLGScore(value = 0.00)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=3.7 TFZ=8.1 PAK=0)



    

  
Text(value =  RFZ=3.7 TFZ=8.1 PAK=0)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.000)





    

  

  
Bfactor(value = 0.000)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 326.42, 18.93, 201.21 ),
    translation = ( 0.62178, -0.17486, -0.50679 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 326.42, 18.93, 201.21 ),
    translation = ( 0.62178, -0.17486, -0.50679 )
    )

)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 60: tst_pak_toxd - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 0.00)



    

  
LLGScore(value = 0.00)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.580)

  
CellAxis(value = 38.730)

  
CellAxis(value = 23.190)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




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solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=3.7 TFZ=8.1 PAK=0)



    

  
Text(value =  RFZ=3.7 TFZ=8.1 PAK=0)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.000)





    

  

  
Bfactor(value = 0.000)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 326.42, 18.93, 201.21 ),
    translation = ( 0.62178, -0.17486, -0.50679 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 326.42, 18.93, 201.21 ),
    translation = ( 0.62178, -0.17486, -0.50679 )
    )

)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 61: tstb_ep_sav_cl - python


Jump to output, comparison, summary or Overview of tests


Output:






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Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = 0.34)

  
ScatteringFactor(value = 0.35)



    

  
ScatteringFactor(value = 0.34)

  
ScatteringFactor(value = 0.35)



    OK
  

  

    F_ELEM
    

  
Text(value = CA)

  
Text(value = CL)



    

  
Text(value = CA)

  
Text(value = CL)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 1.29)

  
ScatteringFactor(value = 0.70)



    

  
ScatteringFactor(value = 1.29)

  
ScatteringFactor(value = 0.70)



    OK
  




Back to comparisons
ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 10052)
    Integer(value = 10052)
    OK
  




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ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -917.1)
    SAD_LLG(value = -917.1)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 14)
    Integer(value = 14)
    OK
  

  

    ATOMS
    AtomSet(
  Atom CA(
    coords = ( 0.73955, 0.09388, 0.17220 ),
    occ = 1.107,
    uiso = 0.0474
    )
,
  Atom CA(
    coords = ( 0.35518, 0.14031, 0.67646 ),
    occ = 0.985,
    uiso = 0.0618
    )
,
  Atom CA(
    coords = ( 0.23980, 0.16242, 0.22280 ),
    occ = 0.530,
    uiso = 0.0796
    )
,
  Atom CL(
    coords = ( 0.18577, -0.00571, 0.55661 ),
    occ = 1.264,
    uiso = 0.1313
    )
,
  Atom CL(
    coords = ( 0.00658, 0.61616, 0.01782 ),
    occ = 0.868,
    uiso = 0.0369
    )
,
  Atom CL(
    coords = ( 0.08991, 0.37927, 0.46126 ),
    occ = 0.775,
    uiso = 0.0229
    )
,
  Atom CL(
    coords = ( 0.00436, 0.30814, 0.11503 ),
    occ = 0.636,
    uiso = 0.0468
    )
,
  Atom CL(
    coords = ( 0.24685, 0.11433, 0.49388 ),
    occ = 0.695,
    uiso = 0.0267
    )
,
  Atom CL(
    coords = ( 0.14146, 0.51617, 0.04933 ),
    occ = 0.421,
    uiso = 0.0518
    )
,
  Atom CL(
    coords = ( 0.09884, 0.24917, 0.75199 ),
    occ = 0.668,
    uiso = 0.0505
    )
,
  Atom CL(
    coords = ( 0.01975, 0.25232, 0.43926 ),
    occ = 0.500,
    uiso = 0.0013
    )
,
  Atom CL(
    coords = ( 0.21405, 0.20423, 0.10383 ),
    occ = 0.405,
    uiso = 0.0172
    )
,
  Atom CL(
    coords = ( 0.04078, 0.50385, 0.18385 ),
    occ = 0.411,
    uiso = 0.0686
    )
,
  Atom CL(
    coords = ( 0.18389, 0.59885, 0.52065 ),
    occ = 0.314,
    uiso = 0.0085
    )

)		
    AtomSet(
  Atom CA(
    coords = ( 0.73955, 0.09388, 0.17220 ),
    occ = 1.107,
    uiso = 0.0474
    )
,
  Atom CA(
    coords = ( 0.35518, 0.14031, 0.67646 ),
    occ = 0.985,
    uiso = 0.0618
    )
,
  Atom CA(
    coords = ( 0.23980, 0.16242, 0.22280 ),
    occ = 0.530,
    uiso = 0.0796
    )
,
  Atom CL(
    coords = ( 0.18577, -0.00571, 0.55661 ),
    occ = 1.264,
    uiso = 0.1313
    )
,
  Atom CL(
    coords = ( 0.00658, 0.61616, 0.01782 ),
    occ = 0.868,
    uiso = 0.0369
    )
,
  Atom CL(
    coords = ( 0.08991, 0.37927, 0.46126 ),
    occ = 0.775,
    uiso = 0.0229
    )
,
  Atom CL(
    coords = ( 0.00436, 0.30814, 0.11503 ),
    occ = 0.636,
    uiso = 0.0468
    )
,
  Atom CL(
    coords = ( 0.24685, 0.11433, 0.49388 ),
    occ = 0.695,
    uiso = 0.0267
    )
,
  Atom CL(
    coords = ( 0.14146, 0.51617, 0.04933 ),
    occ = 0.421,
    uiso = 0.0518
    )
,
  Atom CL(
    coords = ( 0.09884, 0.24917, 0.75199 ),
    occ = 0.668,
    uiso = 0.0505
    )
,
  Atom CL(
    coords = ( 0.01975, 0.25232, 0.43926 ),
    occ = 0.500,
    uiso = 0.0013
    )
,
  Atom CL(
    coords = ( 0.21405, 0.20423, 0.10383 ),
    occ = 0.405,
    uiso = 0.0172
    )
,
  Atom CL(
    coords = ( 0.04078, 0.50385, 0.18385 ),
    occ = 0.411,
    uiso = 0.0686
    )
,
  Atom CL(
    coords = ( 0.18389, 0.59885, 0.52065 ),
    occ = 0.314,
    uiso = 0.0085
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 62: tstb_ep_sav_cl - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = 0.34)

  
ScatteringFactor(value = 0.35)



    

  
ScatteringFactor(value = 0.34)

  
ScatteringFactor(value = 0.35)



    OK
  

  

    F_ELEM
    

  
Text(value = CA)

  
Text(value = CL)



    

  
Text(value = CA)

  
Text(value = CL)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 1.29)

  
ScatteringFactor(value = 0.70)



    

  
ScatteringFactor(value = 1.29)

  
ScatteringFactor(value = 0.70)



    OK
  




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ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 10052)
    Integer(value = 10052)
    OK
  




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ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -917.1)
    SAD_LLG(value = -917.1)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 14)
    Integer(value = 14)
    OK
  

  

    ATOMS
    AtomSet(
  Atom CA(
    coords = ( 0.73955, 0.09388, 0.17220 ),
    occ = 1.107,
    uiso = 0.0474
    )
,
  Atom CA(
    coords = ( 0.35518, 0.14031, 0.67646 ),
    occ = 0.985,
    uiso = 0.0618
    )
,
  Atom CA(
    coords = ( 0.23980, 0.16242, 0.22280 ),
    occ = 0.530,
    uiso = 0.0796
    )
,
  Atom CL(
    coords = ( 0.18577, -0.00571, 0.55661 ),
    occ = 1.264,
    uiso = 0.1313
    )
,
  Atom CL(
    coords = ( 0.00658, 0.61616, 0.01782 ),
    occ = 0.868,
    uiso = 0.0369
    )
,
  Atom CL(
    coords = ( 0.08991, 0.37927, 0.46126 ),
    occ = 0.775,
    uiso = 0.0229
    )
,
  Atom CL(
    coords = ( 0.00436, 0.30814, 0.11503 ),
    occ = 0.636,
    uiso = 0.0468
    )
,
  Atom CL(
    coords = ( 0.24685, 0.11433, 0.49388 ),
    occ = 0.695,
    uiso = 0.0267
    )
,
  Atom CL(
    coords = ( 0.14146, 0.51617, 0.04933 ),
    occ = 0.421,
    uiso = 0.0518
    )
,
  Atom CL(
    coords = ( 0.09884, 0.24917, 0.75199 ),
    occ = 0.668,
    uiso = 0.0505
    )
,
  Atom CL(
    coords = ( 0.01975, 0.25232, 0.43926 ),
    occ = 0.500,
    uiso = 0.0013
    )
,
  Atom CL(
    coords = ( 0.21405, 0.20423, 0.10383 ),
    occ = 0.405,
    uiso = 0.0172
    )
,
  Atom CL(
    coords = ( 0.04078, 0.50385, 0.18385 ),
    occ = 0.411,
    uiso = 0.0686
    )
,
  Atom CL(
    coords = ( 0.18389, 0.59885, 0.52065 ),
    occ = 0.314,
    uiso = 0.0085
    )

)		
    AtomSet(
  Atom CA(
    coords = ( 0.73950, 0.09390, 0.17220 ),
    occ = 1.110,
    uiso = 0.0474
    )
,
  Atom CA(
    coords = ( 0.35520, 0.14030, 0.67650 ),
    occ = 0.980,
    uiso = 0.0618
    )
,
  Atom CA(
    coords = ( 0.23980, 0.16240, 0.22280 ),
    occ = 0.530,
    uiso = 0.0795
    )
,
  Atom CL(
    coords = ( 0.18580, -0.00570, 0.55660 ),
    occ = 1.260,
    uiso = 0.1312
    )
,
  Atom CL(
    coords = ( 0.00660, 0.61620, 0.01780 ),
    occ = 0.870,
    uiso = 0.0370
    )
,
  Atom CL(
    coords = ( 0.08990, 0.37930, 0.46130 ),
    occ = 0.780,
    uiso = 0.0229
    )
,
  Atom CL(
    coords = ( 0.00440, 0.30810, 0.11500 ),
    occ = 0.640,
    uiso = 0.0469
    )
,
  Atom CL(
    coords = ( 0.24690, 0.11430, 0.49390 ),
    occ = 0.690,
    uiso = 0.0267
    )
,
  Atom CL(
    coords = ( 0.14150, 0.51620, 0.04930 ),
    occ = 0.420,
    uiso = 0.0518
    )
,
  Atom CL(
    coords = ( 0.09880, 0.24920, 0.75200 ),
    occ = 0.670,
    uiso = 0.0505
    )
,
  Atom CL(
    coords = ( 0.01970, 0.25230, 0.43930 ),
    occ = 0.500,
    uiso = 0.0013
    )
,
  Atom CL(
    coords = ( 0.21410, 0.20420, 0.10380 ),
    occ = 0.400,
    uiso = 0.0172
    )
,
  Atom CL(
    coords = ( 0.04080, 0.50390, 0.18380 ),
    occ = 0.410,
    uiso = 0.0686
    )
,
  Atom CL(
    coords = ( 0.18390, 0.59890, 0.52070 ),
    occ = 0.310,
    uiso = 0.0085
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 63: tst_gyre_beta_blip - python


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Output:






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Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



gyre_rottra



  

    Name
    Previous version
    This version
    Status
  

  

    GYRATION_4
    

  
GyreAngle(value = -4.40)

  
GyreAngle(value = 1.90)

  
GyreAngle(value = 4.79)

  
GyreTrans(value = 0.000)

  
GyreTrans(value = 0.000)

  
GyreTrans(value = 0.000)



    

  
GyreAngle(value = -4.40)

  
GyreAngle(value = 1.90)

  
GyreAngle(value = 4.79)

  
GyreTrans(value = 0.000)

  
GyreTrans(value = 0.000)

  
GyreTrans(value = 0.000)



    OK
  

  

    GYRATION_5
    

  
GyreAngle(value = -0.02)

  
GyreAngle(value = 0.07)

  
GyreAngle(value = 1.67)

  
GyreTrans(value = 0.127)

  
GyreTrans(value = 0.274)

  
GyreTrans(value = 0.394)



    

  
GyreAngle(value = -0.02)

  
GyreAngle(value = 0.07)

  
GyreAngle(value = 1.67)

  
GyreTrans(value = 0.127)

  
GyreTrans(value = 0.274)

  
GyreTrans(value = 0.394)



    OK
  

  

    GYRATION_2
    

  
GyreAngle(value = 1.39)

  
GyreAngle(value = 1.22)

  
GyreAngle(value = 1.86)

  
GyreTrans(value = 0.000)

  
GyreTrans(value = 0.000)

  
GyreTrans(value = 0.000)



    

  
GyreAngle(value = 1.39)

  
GyreAngle(value = 1.22)

  
GyreAngle(value = 1.86)

  
GyreTrans(value = 0.000)

  
GyreTrans(value = 0.000)

  
GyreTrans(value = 0.000)



    OK
  

  

    GYRATION_3
    

  
GyreAngle(value = -2.54)

  
GyreAngle(value = 0.70)

  
GyreAngle(value = 2.75)

  
GyreTrans(value = -0.183)

  
GyreTrans(value = 0.892)

  
GyreTrans(value = 1.407)



    

  
GyreAngle(value = -2.54)

  
GyreAngle(value = 0.70)

  
GyreAngle(value = 2.75)

  
GyreTrans(value = -0.183)

  
GyreTrans(value = 0.892)

  
GyreTrans(value = 1.407)



    OK
  

  

    GYRATION_0
    

  
GyreAngle(value = 3.55)

  
GyreAngle(value = 0.63)

  
GyreAngle(value = 3.72)

  
GyreTrans(value = 0.000)

  
GyreTrans(value = 0.000)

  
GyreTrans(value = 0.000)



    

  
GyreAngle(value = 3.55)

  
GyreAngle(value = 0.63)

  
GyreAngle(value = 3.72)

  
GyreTrans(value = 0.000)

  
GyreTrans(value = 0.000)

  
GyreTrans(value = 0.000)



    OK
  

  

    GYRATION_1
    

  
GyreAngle(value = 2.13)

  
GyreAngle(value = 2.02)

  
GyreAngle(value = 3.11)

  
GyreTrans(value = 0.024)

  
GyreTrans(value = 0.490)

  
GyreTrans(value = 0.528)



    

  
GyreAngle(value = 2.13)

  
GyreAngle(value = 2.02)

  
GyreAngle(value = 3.11)

  
GyreTrans(value = 0.024)

  
GyreTrans(value = 0.490)

  
GyreTrans(value = 0.528)



    OK
  




Back to comparisons
gyre_scores



  

    Name
    Previous version
    This version
    Status
  

  

    GYRE_LLG_SCORES
    

  
LLGScore(value = 33.29)

  
LLGScore(value = 18.71)

  
LLGScore(value = 12.03)



    

  
LLGScore(value = 33.29)

  
LLGScore(value = 18.71)

  
LLGScore(value = 12.03)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 64: tst_gyre_beta_blip - script

ERROR

Jump to output, traceback or message


Output:


Temporary folder: /tmp/tmpca0Feh
# Running test using phaser executable #
Selecting phaser executable...
Selected: "/home/phaserbuilder/PhaserNightlyBuild/Current/build/bin/phenix.phaser"
Input:
MODE GYRE
JOBS 7
HKLIN "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/beta_blip_P3221.mtz"
LABIN F=Fobs SIGF=Sigma
ENSEMBLE beta PDBFILE "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/beta.pdb" IDENTITY 1.0

ENSEMBLE blip PDBFILE "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/blip.pdb" IDENTITY 1.0

ENSEMBLE betablip_phaser PDBFILE "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/beta-blip_phaser.1.pdb" IDENTITY 1.0

SOLU SET
SOLU TRIAL ENSEMBLE betablip_phaser EULER    0.833    1.199    0.815 RF   57.8 RFZ  6.09
SOLU TRIAL ENSEMBLE betablip_phaser EULER   87.630   40.481  265.655 RF   44.3 RFZ  4.30
SOLU TRIAL ENSEMBLE betablip_phaser EULER  104.861   13.171  262.074 RF   42.4 RFZ  4.16
COMPOSITION PROTEIN SEQ "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/beta.seq" NUM 1
COMPOSITION PROTEIN SEQ "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/blip.seq" NUM 1
RESOLUTION 6.59489
ROOT /tmp/tmpca0Feh/PHASER
Executing input...





##########################################################################################
##########################################################################################
##########################################################################################
### CCP4 PROGRAM SUITE: Phaser                                                   2.8.3 ###
##########################################################################################
User:         (unknown)
Run time:     Mon Jun 28 00:45:53 2021
Version:      2.8.3
Release Date: Mon Jun 28 00:09:48 2021 (git 7536, 51b7bd7... )

If you use this software please cite:
$TEXT:Reference1: $$ $$
"Phaser Crystallographic Software"
A.J. McCoy, R.W. Grosse-Kunstleve, P.D. Adams, M.D. Winn, L.C. Storoni & R.J. Read
J. Appl. Cryst. (2007). 40, 658-674
PDF

$$




******************************************************************************************
*** Phaser Module: PREPROCESSOR                                                  2.8.3 ***
******************************************************************************************

$TEXT:Script: $$ Baubles Markup $$
MODE GYRE
JOBS 7
HKLIN "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/beta_blip_P3221.mtz"
LABIN F=Fobs SIGF=Sigma
ENSEMBLE beta PDBFILE &
"/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/beta.pdb" IDENTITY 1.0
ENSEMBLE blip PDBFILE &
"/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/blip.pdb" IDENTITY 1.0
ENSEMBLE betablip_phaser PDBFILE &
"/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/beta-blip_phaser.1.pdb" &
IDENTITY 1.0
SOLU SET
SOLU TRIAL ENSEMBLE betablip_phaser EULER    0.833    1.199    0.815 RF   57.8 RFZ  6.09
SOLU TRIAL ENSEMBLE betablip_phaser EULER   87.630   40.481  265.655 RF   44.3 RFZ  4.30
SOLU TRIAL ENSEMBLE betablip_phaser EULER  104.861   13.171  262.074 RF   42.4 RFZ  4.16
COMPOSITION PROTEIN SEQ &
"/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/beta.seq" NUM 1
COMPOSITION PROTEIN SEQ &
"/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/blip.seq" NUM 1
RESOLUTION 6.59489
ROOT /tmp/tmpca0Feh/PHASER

$$
CPU Time: 0 days 0 hrs 0 mins 0.00 secs (      0.00 secs)
Finished: Mon Jun 28 00:45:53 2021

******************************************************************************************
*** Phaser Module: READ DATA FROM MTZ FILE                                       2.8.3 ***
******************************************************************************************

   Read from Mtz File
   ------------------
   Data read from mtz file:
   /home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/data/regression/beta_blip_P3221.mtz
   Space-Group Name (Hall Symbol): P 32 2 1 ( P 32 2")
   Space-Group Number: 154
   Unit Cell:   75.11   75.11  133.31   90.00   90.00  120.00
   Column Labels Selected: Fobs Sigma
   Resolution on Mtz file:  3.00 14.94
   Resolution Selected:     3.00 14.94
   Number of Reflections in Selected Resolution Range: 8830

CPU Time: 0 days 0 hrs 0 mins 0.01 secs (      0.01 secs)
Finished: Mon Jun 28 00:45:53 2021

******************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT GYRE REFINEMENT                         2.8.3 ***
******************************************************************************************


---------------------
ANISOTROPY CORRECTION
---------------------

   Outlier Rejection
   -----------------
   There were 3 reflections of 8830 (0.0340%) rejected as outliers
      - outliers with a Wilson probability less than 1e-06
      - measurements expected to contain fewer than 0.01 bits of information

      H    K    L   reso        Eo^2       sigma probability  wilson low-info
      8   -3  -40   3.14      14.722       0.367   4.322e-07  true   false   
      5   -2  -39   3.33      14.979       0.333   3.301e-07  true   false   
      9   -3   32   3.71      15.571       0.499   1.957e-07  true   false   

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 11 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
      -59785.766            -59267.301               518.466

   Principal components of anisotropic part of B affecting observed amplitudes:
     eigenB (A^2)     direction cosines (orthogonal coordinates)
        10.584              0.9212  -0.3891  -0.0000
        10.584              0.3891   0.9212  -0.0000
       -21.167              0.0000   0.0000   1.0000
   Anisotropic deltaB (i.e. range of principal components):  31.751

   Outlier Rejection
   -----------------
   No reflections are outliers

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 1 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
      -59307.940            -59307.893                 0.046

   Principal components of anisotropic part of B affecting observed amplitudes:
     eigenB (A^2)     direction cosines (orthogonal coordinates)
        10.717              0.9196  -0.3929  -0.0000
        10.717              0.3929   0.9196  -0.0000
       -21.434              0.0000   0.0000   1.0000
   Anisotropic deltaB (i.e. range of principal components):  32.151

   Outlier Rejection
   -----------------
   No reflections are outliers

   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 1 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
      -59307.893            -59307.893                 0.000

   Principal components of anisotropic part of B affecting observed amplitudes:
     eigenB (A^2)     direction cosines (orthogonal coordinates)
        10.730              0.9196  -0.3928  -0.0000
        10.730              0.3928   0.9196  -0.0000
       -21.460              0.0000   0.0000   1.0000
   Anisotropic deltaB (i.e. range of principal components):  32.190

   Outlier Rejection
   -----------------
   No reflections are outliers


   Refined Anisotropy Parameters
   -----------------------------
   Principal components of anisotropic part of B affecting observed amplitudes:
     eigenB (A^2)     direction cosines (orthogonal coordinates)
        10.730              0.9196  -0.3928  -0.0000
        10.730              0.3928   0.9196  -0.0000
       -21.460              0.0000   0.0000   1.0000
   Anisotropic deltaB (i.e. range of principal components):  32.190


-----------------
TRANSLATIONAL NCS
-----------------

   tNCS vector not set
   Space Group (without translational symmetry):P 3 2 1
   Patterson Symmetry: P -3 m 1
   Resolution of All Data (Number):        3.00  14.94 (8830)
   Resolution of Patterson (Number):       5.00   9.96 (1789)

   Raw Patterson Peaks Table
   -------------------------
   Sorted by Height
   Height Vector
   100.0%:   FRAC +0.0000 +0.0000 -0.0000   (ORTH    0.0    0.0   -0.0)

   Patterson Top (All) = 6.38%
      There were 204 peaks

   Patterson Top (Non-origin) = 6.38%
      Patterson Origin Vector Distance = 15
      There were 199 non-origin peaks

   Patterson Top (Cutoff) = 0.00%
      Patterson cutoff = 20%
      There were 0 non-origin peaks over cutoff

   Patterson Top (Large Cell) = 0.00%
      Unit Cell dimension was not smaller than origin Patterson vector distance
      There were 0 non-origin and large cell peaks over cutoff

   Patterson Top (Analysis) = 0.00%
      Peaks within minimum Patterson vector distance of one another were deleted
      There were 0 widely separated non-origin peaks over cutoff

   There were no interesting non-origin Patterson peaks

   No tNCS found in Patterson

-----------------------------
EXPERIMENTAL ERROR CORRECTION
-----------------------------

   Calculate Luzzati D factors accounting for observational error...


   Data have been provided as raw amplitudes


---------------------------------
DATA FOR ROTATION GYRE REFINEMENT
---------------------------------

   Outlier Rejection
   -----------------
   No reflections are outliers


   Resolution of All Data (Number):        3.00  14.94 (8830)
   Resolution of Selected Data (Number):   6.60  14.94 (842)


-------------------
WILSON DISTRIBUTION
-------------------

   Parameters set for Wilson log-likelihood calculation
   E = 0 and variance 1 for each reflection
   Without correction for SigF to the variances,
      Wilson log(likelihood) = - number of acentrics (612)
                               - half number of centrics (230/2)
                             = -727
   With correction for SigF,
      Wilson log(likelihood) = -728.718

---------
GYRE LIST
---------

   Initial rotations will be created from rlist

   SET# GYRE#   Euler                          RF     RFZ
   1    1         0.833   1.199   0.815    57.800   6.090
   1    2        87.630  40.481 265.655    44.300   4.300
   1    3       104.861  13.171 262.074    42.400   4.160

----------
ENSEMBLING
----------

   Ensemble: betablip_phaser[ A]
   -----------------------------
   PDB file # 1: beta-blip_phaser.1.pdb
      This file contains 1 model
      The input RmsD of model #1 with respect to the real structure is 0.480

   Ensemble: betablip_phaser[ B]
   -----------------------------
   PDB file # 1: beta-blip_phaser.1.pdb
      This file contains 1 model
      The input RmsD of model #1 with respect to the real structure is 0.480

   Ensemble Generation: betablip_phaser[ A]
   ----------------------------------------
   Ensemble configured for structure factor interpolation
   Ensemble configured to resolution  6.60
   Ensemble configured for chain [ A]

   Electron Density Calculation
   0%      100%
   |=======| DONE

   Ensemble Generation: betablip_phaser[ B]
   ----------------------------------------
   Ensemble configured for structure factor interpolation
   Ensemble configured to resolution  6.60
   Ensemble configured for chain [ B]

   Electron Density Calculation
   0%      100%
   |=======| DONE

   Ensemble Generation
   -------------------
   Resolution of Ensembles: 6.59645
   Scat% Radius Model# Rel-B    RMS   DRMS   VRMS Ensemble                           
    61.0   23.6      1  33.4  0.480  0.000  0.480 betablip_phaser                    
    37.2   19.6      1  32.3  0.480  0.000  0.480 betablip_phaser                    

------------------------
ROTATION GYRE REFINEMENT
------------------------

   Protocol cycle #1 of 1
   Refinement protocol for this macgocycle:
   ROTATION:    REFINE
   TRANSLATION: REFINE
   VRMS:        REFINE
   SIGR:        25
   SIGT:        25

   There are 3 gyre to refine
   Spreading calculation onto 7 threads.
   Refining solutions
   0% 100%
   |==| DONE


   GYRE REFINEMENT SET #1 OF 3
   ---------------------------
   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 11 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
          18.948                33.262                14.315


   GYRE REFINEMENT SET #2 OF 3
   ---------------------------
   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 6 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
           5.856                18.662                12.806


   GYRE REFINEMENT SET #3 OF 3
   ---------------------------
   Performing Optimization...
      Done
   --- Convergence before iteration limit (50) at cycle 9 ---
   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
           1.523                12.003                10.480



   Gyre Refinement Table
   ---------------------
   #out  #in (Start LLG) (Refined LLG) D-Angle  D-Dist   Vrms  Ensemble
   Top1 1           18.9          33.3
                                         3.717   0.000   0.330 betablip_phaser[ A]
                                         3.114   0.528   0.911 betablip_phaser[ B]
   ----
   2    2            5.9          18.7
                                         1.858   0.000   0.875 betablip_phaser[ A]
                                         2.749   1.407   1.303 betablip_phaser[ B]
   ----
   3    3            1.5          12.0
                                         4.788   0.000   1.541 betablip_phaser[ A]
                                         1.670   0.394   1.332 betablip_phaser[ B]
   ----

$TABLE : Gyre Table:
$GRAPHS 
:Gyre Number vs LLG:AUTO:1,2,3: 
$$
Number final-LLG initial-LLG
$$ loggraph $$
1      33.29      18.95
2      18.71       5.86
3      12.03       1.52
$$

---------------
PURGE SELECTION
---------------

   Number used for purge  = 5
   Number of solutions stored before purge = 3
   Number of solutions stored (deleted) after purge = 3 (0)

------------
OUTPUT FILES
------------

   /tmp/tmpca0Feh/PHASER.1.pdb
   /tmp/tmpca0Feh/PHASER.2.pdb
   /tmp/tmpca0Feh/PHASER.3.pdb
   /tmp/tmpca0Feh/PHASER.sol
   /tmp/tmpca0Feh/PHASER.gyre.rlist

CPU Time: 0 days 0 hrs 0 mins 4.63 secs (      4.63 secs)
Finished: Mon Jun 28 00:45:57 2021


--------------------
EXIT STATUS: SUCCESS
--------------------


CPU Time: 0 days 0 hrs 0 mins 4.63 secs (      4.63 secs)
Finished: Mon Jun 28 00:45:57 2021





...complete
Parsing output...complete
Temporary folder contents:
/tmp/tmpca0Feh:
	PHASER.2.pdb
	PHASER.sol
	PHASER.3.pdb
	PHASER.1.pdb
	PHASER.log
	PHASER.gyre.rlist
Cleaning up temporary folder...done




Back to test
Full traceback:


Traceback (most recent call last):
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests
    resfilesuffix = params.suffix
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 188, in script
    report = input.evaluate( input = input, result = result, prefix = prefix )
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_phaser_keyword.py", line 1459, in evaluate
    disable_tests_in = self.disable_tests_in,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_reporter.py", line 13, in create
    section = r( input = input, result = result, prefix = prefix )
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_reporter.py", line 232, in gyre_rottra
    if len( s.findall( result.getDotRlist().unparse() ) ) > 0:
AttributeError: 'ResultGYRE' object has no attribute 'getDotRlist'




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ERROR: 'ResultGYRE' object has no attribute 'getDotRlist'

Test 65: tst_anisotropy_beta_blip - python


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Output:






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Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



mr_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    SIGF_SIZE
    Integer(value = 8830)
    Integer(value = 8830)
    OK
  

  

    F_SIZE
    Integer(value = 8830)
    Integer(value = 8830)
    OK
  

  

    MILLER_SIZE
    Integer(value = 8830)
    Integer(value = 8830)
    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    OK
  




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anisotropy_correction



  

    Name
    Previous version
    This version
    Status
  

  

    WILSON_K
    WilsonK(value = 20.97425)
    WilsonK(value = 20.97425)
    OK
  

  

    WILSON_B
    WilsonB(value = 57.301885)
    WilsonB(value = 57.301885)
    OK
  

  

    PRINCIPAL_COMPONENTS
    

  
AnisotropyPrincipalComponent(value = 10.73040)

  
AnisotropyPrincipalComponent(value = 10.73040)

  
AnisotropyPrincipalComponent(value = -21.46080)



    

  
AnisotropyPrincipalComponent(value = 10.73040)

  
AnisotropyPrincipalComponent(value = 10.73040)

  
AnisotropyPrincipalComponent(value = -21.46080)



    OK
  




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Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



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OK

Test 66: tst_anisotropy_beta_blip - script


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Output:






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Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



mr_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    SIGF_SIZE
    Integer(value = 8830)
    Integer(value = 8830)
    OK
  

  

    F_SIZE
    Integer(value = 8830)
    Integer(value = 8830)
    OK
  

  

    MILLER_SIZE
    Integer(value = 8830)
    Integer(value = 8830)
    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    OK
  




Back to comparisons
anisotropy_correction



  

    Name
    Previous version
    This version
    Status
  

  

    WILSON_K
    WilsonK(value = 20.97425)
    WilsonK(value = 20.97420)
    OK
  

  

    WILSON_B
    WilsonB(value = 57.301885)
    WilsonB(value = 57.301900)
    OK
  

  

    PRINCIPAL_COMPONENTS
    

  
AnisotropyPrincipalComponent(value = 10.73040)

  
AnisotropyPrincipalComponent(value = 10.73040)

  
AnisotropyPrincipalComponent(value = -21.46080)



    

  
AnisotropyPrincipalComponent(value = 10.73000)

  
AnisotropyPrincipalComponent(value = 10.73000)

  
AnisotropyPrincipalComponent(value = -21.46100)



    OK
  




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Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



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OK

Test 67: tstl_frf_iod - python


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Output:






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Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



rotation_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_COUNT
    Integer(value = 9)
    Integer(value = 9)
    OK
  

  

    SOLUTION_ANNOTATION
    Text(value = )
    Text(value = )
    OK
  

  

    SOLUTIONS
    

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 48.97, 64.98, 317.98 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 55.08, 73.60, 154.18 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 75.89, 82.25, 312.90 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 14.45, 74.54, 143.18 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 65.23, 42.04, 155.12 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 43.44, 75.61, 321.53 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 22.43, 45.96, 151.29 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 82.04, 33.98, 121.46 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 81.64, 46.51, 197.67 )
  )



    

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 48.97, 64.98, 317.98 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 55.08, 73.60, 154.18 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 75.89, 82.25, 312.90 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 14.45, 74.54, 143.18 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 65.23, 42.04, 155.12 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 43.44, 75.61, 321.53 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 22.43, 45.96, 151.29 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 82.04, 33.98, 121.46 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 81.64, 46.51, 197.67 )
  )



    OK
  

  

    SOLUTION_SCORES
    

  
RFScore(value = -2.985)

  
RFScore(value = -9.811)

  
RFScore(value = -10.588)

  
RFScore(value = -11.556)

  
RFScore(value = -13.272)

  
RFScore(value = -13.417)

  
RFScore(value = -15.142)

  
RFScore(value = -15.173)

  
RFScore(value = -15.354)



    

  
RFScore(value = -2.985)

  
RFScore(value = -9.811)

  
RFScore(value = -10.588)

  
RFScore(value = -11.556)

  
RFScore(value = -13.272)

  
RFScore(value = -13.417)

  
RFScore(value = -15.142)

  
RFScore(value = -15.173)

  
RFScore(value = -15.354)



    OK
  

  

    SOLUTION_Z_SCORES
    

  
ZScore(value = 4.7022)

  
ZScore(value = 4.0562)

  
ZScore(value = 3.9826)

  
ZScore(value = 3.8910)

  
ZScore(value = 3.7286)

  
ZScore(value = 3.7148)

  
ZScore(value = 3.5517)

  
ZScore(value = 3.5487)

  
ZScore(value = 3.5316)



    

  
ZScore(value = 4.7022)

  
ZScore(value = 4.0562)

  
ZScore(value = 3.9826)

  
ZScore(value = 3.8910)

  
ZScore(value = 3.7286)

  
ZScore(value = 3.7148)

  
ZScore(value = 3.5517)

  
ZScore(value = 3.5487)

  
ZScore(value = 3.5316)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 78.110)

  
CellAxis(value = 78.110)

  
CellAxis(value = 37.010)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 78.110)

  
CellAxis(value = 78.110)

  
CellAxis(value = 37.010)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



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OK

Test 68: tstl_frf_iod - script


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Output:






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Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



rotation_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_COUNT
    Integer(value = 9)
    Integer(value = 9)
    OK
  

  

    SOLUTION_ANNOTATION
    Text(value = )
    Text(value = )
    OK
  

  

    SOLUTIONS
    

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 48.97, 64.98, 317.98 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 55.08, 73.60, 154.18 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 75.89, 82.25, 312.90 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 14.45, 74.54, 143.18 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 65.23, 42.04, 155.12 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 43.44, 75.61, 321.53 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 22.43, 45.96, 151.29 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 82.04, 33.98, 121.46 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 81.64, 46.51, 197.67 )
  )



    

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 48.97, 64.98, 317.98 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 55.08, 73.60, 154.18 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 75.89, 82.25, 312.90 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 14.45, 74.54, 143.18 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 65.23, 42.04, 155.12 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 43.44, 75.61, 321.52 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 22.43, 45.96, 151.29 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 82.05, 33.98, 121.46 )
  )

  
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 81.64, 46.51, 197.67 )
  )



    OK
  

  

    SOLUTION_SCORES
    

  
RFScore(value = -2.985)

  
RFScore(value = -9.811)

  
RFScore(value = -10.588)

  
RFScore(value = -11.556)

  
RFScore(value = -13.272)

  
RFScore(value = -13.417)

  
RFScore(value = -15.142)

  
RFScore(value = -15.173)

  
RFScore(value = -15.354)



    

  
RFScore(value = -2.980)

  
RFScore(value = -9.810)

  
RFScore(value = -10.590)

  
RFScore(value = -11.560)

  
RFScore(value = -13.270)

  
RFScore(value = -13.420)

  
RFScore(value = -15.140)

  
RFScore(value = -15.170)

  
RFScore(value = -15.350)



    OK
  

  

    SOLUTION_Z_SCORES
    

  
ZScore(value = 4.7022)

  
ZScore(value = 4.0562)

  
ZScore(value = 3.9826)

  
ZScore(value = 3.8910)

  
ZScore(value = 3.7286)

  
ZScore(value = 3.7148)

  
ZScore(value = 3.5517)

  
ZScore(value = 3.5487)

  
ZScore(value = 3.5316)



    

  
ZScore(value = 4.7000)

  
ZScore(value = 4.0600)

  
ZScore(value = 3.9800)

  
ZScore(value = 3.8900)

  
ZScore(value = 3.7300)

  
ZScore(value = 3.7100)

  
ZScore(value = 3.5500)

  
ZScore(value = 3.5500)

  
ZScore(value = 3.5300)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 78.110)

  
CellAxis(value = 78.110)

  
CellAxis(value = 37.010)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 78.110)

  
CellAxis(value = 78.110)

  
CellAxis(value = 37.010)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 69: tstb_ep_sav_ca_s_cl - python

ERROR

Jump to output, traceback or message


Output:


Temporary folder: /tmp/tmpdFi28e
# Running test with phaser python interface using crash-safe mode #
Temporary folder contents:
/tmp/tmpdFi28e:
	tmpALgLxh.in.pickle
	tmp_1PVZz.out.pickle
Cleaning up temporary folder...done




Back to test
Full traceback:


Traceback (most recent call last):
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests
    resfilesuffix = params.suffix
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 68, in python_safe
    raise RuntimeError( "Error exit from process")
RuntimeError: Error exit from process




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ERROR: Error exit from process

Test 70: tstb_ep_sav_ca_s_cl - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = 0.34)

  
ScatteringFactor(value = 0.32)

  
ScatteringFactor(value = 0.35)



    

  
ScatteringFactor(value = 0.34)

  
ScatteringFactor(value = 0.32)

  
ScatteringFactor(value = 0.35)



    OK
  

  

    F_ELEM
    

  
Text(value = CA)

  
Text(value = S)

  
Text(value = CL)



    

  
Text(value = CA)

  
Text(value = S)

  
Text(value = CL)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 1.29)

  
ScatteringFactor(value = 0.56)

  
ScatteringFactor(value = 0.70)



    

  
ScatteringFactor(value = 1.29)

  
ScatteringFactor(value = 0.56)

  
ScatteringFactor(value = 0.70)



    OK
  




Back to comparisons
ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 10052)
    Integer(value = 10052)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -943.0)
    SAD_LLG(value = -943.0)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 15)
    Integer(value = 15)
    OK
  

  

    ATOMS
    AtomSet(
  Atom CA(
    coords = ( 0.73956, 0.09380, 0.17228 ),
    occ = 1.117,
    uiso = 0.0502
    )
,
  Atom CA(
    coords = ( 0.35517, 0.14018, 0.67648 ),
    occ = 0.988,
    uiso = 0.0623
    )
,
  Atom CA(
    coords = ( 0.23964, 0.16242, 0.22258 ),
    occ = 0.530,
    uiso = 0.0768
    )
,
  Atom CA(
    coords = ( 0.18595, -0.00580, 0.55640 ),
    occ = 0.706,
    uiso = 0.1341
    )
,
  Atom S(
    coords = ( 0.09864, 0.24933, 0.75192 ),
    occ = 0.818,
    uiso = 0.0472
    )
,
  Atom S(
    coords = ( 0.08983, 0.37904, 0.46094 ),
    occ = 0.971,
    uiso = 0.0240
    )
,
  Atom CL(
    coords = ( 0.00647, 0.61603, 0.01791 ),
    occ = 0.871,
    uiso = 0.0341
    )
,
  Atom S(
    coords = ( 0.00399, 0.30810, 0.11535 ),
    occ = 0.804,
    uiso = 0.0397
    )
,
  Atom S(
    coords = ( 0.14118, 0.51500, 0.04946 ),
    occ = 0.540,
    uiso = 0.0534
    )
,
  Atom S(
    coords = ( 0.24696, 0.11431, 0.49387 ),
    occ = 0.865,
    uiso = 0.0254
    )
,
  Atom S(
    coords = ( 0.01992, 0.25277, 0.43924 ),
    occ = 0.624,
    uiso = 0.0027
    )
,
  Atom S(
    coords = ( 0.04072, 0.50399, 0.18336 ),
    occ = 0.506,
    uiso = 0.0638
    )
,
  Atom S(
    coords = ( 0.18350, 0.59883, 0.52057 ),
    occ = 0.405,
    uiso = 0.0175
    )
,
  Atom S(
    coords = ( 0.21418, 0.20427, 0.10407 ),
    occ = 0.520,
    uiso = 0.0186
    )
,
  Atom S(
    coords = ( 0.07284, 0.49458, 0.03524 ),
    occ = 0.393,
    uiso = 0.0264
    )

)		
    AtomSet(
  Atom CA(
    coords = ( 0.73960, 0.09380, 0.17230 ),
    occ = 1.120,
    uiso = 0.0503
    )
,
  Atom CA(
    coords = ( 0.35520, 0.14020, 0.67650 ),
    occ = 0.990,
    uiso = 0.0623
    )
,
  Atom CA(
    coords = ( 0.23960, 0.16240, 0.22260 ),
    occ = 0.530,
    uiso = 0.0768
    )
,
  Atom CA(
    coords = ( 0.18590, -0.00580, 0.55640 ),
    occ = 0.710,
    uiso = 0.1341
    )
,
  Atom S(
    coords = ( 0.09860, 0.24930, 0.75190 ),
    occ = 0.820,
    uiso = 0.0471
    )
,
  Atom S(
    coords = ( 0.08980, 0.37900, 0.46090 ),
    occ = 0.970,
    uiso = 0.0239
    )
,
  Atom CL(
    coords = ( 0.00650, 0.61600, 0.01790 ),
    occ = 0.870,
    uiso = 0.0342
    )
,
  Atom S(
    coords = ( 0.00400, 0.30810, 0.11540 ),
    occ = 0.800,
    uiso = 0.0396
    )
,
  Atom S(
    coords = ( 0.14120, 0.51500, 0.04950 ),
    occ = 0.540,
    uiso = 0.0533
    )
,
  Atom S(
    coords = ( 0.24700, 0.11430, 0.49390 ),
    occ = 0.860,
    uiso = 0.0253
    )
,
  Atom S(
    coords = ( 0.01990, 0.25280, 0.43920 ),
    occ = 0.620,
    uiso = 0.0028
    )
,
  Atom S(
    coords = ( 0.04070, 0.50400, 0.18340 ),
    occ = 0.510,
    uiso = 0.0638
    )
,
  Atom S(
    coords = ( 0.18350, 0.59880, 0.52060 ),
    occ = 0.410,
    uiso = 0.0175
    )
,
  Atom S(
    coords = ( 0.21420, 0.20430, 0.10410 ),
    occ = 0.520,
    uiso = 0.0186
    )
,
  Atom S(
    coords = ( 0.07280, 0.49460, 0.03520 ),
    occ = 0.390,
    uiso = 0.0263
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 71: tst_ftf_toxd - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



translation_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_Z_SCORES
    

  
ZScore(value = 6.7217)



    

  
ZScore(value = 6.7217)



    OK
  

  

    SOLUTION_SCORES
    

  
TFScore(value = 27.753)



    

  
TFScore(value = 27.753)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=3.7 TFZ=6.7)



    

  
Text(value =  RFZ=3.7 TFZ=6.7)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.000)





    

  

  
Bfactor(value = 0.000)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.87826, 0.17452, 0.99506 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.87826, 0.17452, 0.99506 )
    )

)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 72: tst_ftf_toxd - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



translation_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_Z_SCORES
    

  
ZScore(value = 6.7217)



    

  
ZScore(value = 6.7200)



    OK
  

  

    SOLUTION_SCORES
    

  
TFScore(value = 27.753)



    

  
TFScore(value = 27.750)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.580)

  
CellAxis(value = 38.730)

  
CellAxis(value = 23.190)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=3.7 TFZ=6.7)



    

  
Text(value =  RFZ=3.7 TFZ=6.7)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.000)





    

  

  
Bfactor(value = 0.000)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.87826, 0.17452, 0.99506 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.87826, 0.17452, 0.99506 )
    )

)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 73: tst_auto_toxd - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 173.89)



    

  
LLGScore(value = 173.89)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = toxd)





    

  

  
Text(value = toxd)





    OK
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 0.922)

  
VRMS(value = 0.901)







    

  

  

  
VRMS(value = 0.922)

  
VRMS(value = 0.901)







    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = -0.458)





    

  

  
Bfactor(value = -0.458)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 323.31, 21.75, 202.41 ),
    translation = ( 0.61954, -0.19757, -0.55484 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 323.31, 21.75, 202.41 ),
    translation = ( 0.61954, -0.19757, -0.55484 )
    )

)



    OK
  





Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 1 tests



Back to test
OK

Test 74: tst_auto_toxd - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 173.89)



    

  
LLGScore(value = 173.90)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.580)

  
CellAxis(value = 38.730)

  
CellAxis(value = 23.190)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = -0.458)





    

  

  
Bfactor(value = -0.458)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 323.31, 21.75, 202.41 ),
    translation = ( 0.61954, -0.19757, -0.55484 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 323.31, 21.75, 202.41 ),
    translation = ( 0.61954, -0.19757, -0.55484 )
    )

)



    OK
  





Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 0.922)

  
VRMS(value = 0.901)







    

  

  

  
VRMS(value = 0.916)

  
VRMS(value = 0.906)







    OK
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = toxd)





    

  

  
Text(value = toxd)





    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 1 tests



Back to test
OK

Test 75: tst_ptf_toxd - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 68.42)



    

  
LLGScore(value = 68.43)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = enstoxd_ed)





    

  

  
Text(value = enstoxd_ed)





    OK
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 0.795)







    

  

  

  
VRMS(value = 0.795)







    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=5.3 TFZ=9.1 PAK=0 LLG=66 LLG=68 PAK=0 LLG=68)



    

  
Text(value =  RFZ=5.3 TFZ=9.1 PAK=0 LLG=66 LLG=68 PAK=0 LLG=68)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.160)





    

  

  
Bfactor(value = 0.161)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = enstoxd_ed,
    rotation = ( 22.74, 0.98, 336.71 ),
    translation = ( -0.00275, -0.00272, 0.01345 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = enstoxd_ed,
    rotation = ( 22.81, 0.98, 336.65 ),
    translation = ( -0.00275, -0.00274, 0.01345 )
    )

)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 76: tst_ptf_toxd - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 68.42)



    

  
LLGScore(value = 68.40)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.580)

  
CellAxis(value = 38.730)

  
CellAxis(value = 23.190)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=5.3 TFZ=9.1 PAK=0 LLG=66 LLG=68 PAK=0 LLG=68)



    

  
Text(value =  RFZ=5.3 TFZ=9.1 PAK=0 LLG=66 LLG=68 PAK=0 LLG=68)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.160)





    

  

  
Bfactor(value = 0.161)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = enstoxd_ed,
    rotation = ( 22.74, 0.98, 336.71 ),
    translation = ( -0.00275, -0.00272, 0.01345 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = enstoxd_ed,
    rotation = ( 22.81, 0.98, 336.65 ),
    translation = ( -0.00275, -0.00274, 0.01345 )
    )

)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 0.795)







    

  

  

  
VRMS(value = 0.795)







    OK
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = enstoxd_ed)





    

  

  
Text(value = enstoxd_ed)





    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 77: tstb_ep_trypse - python

ERROR

Jump to output, traceback or message


Output:


Temporary folder: /tmp/tmpxcj6IX
# Running test with phaser python interface using crash-safe mode #
Temporary folder contents:
/tmp/tmpxcj6IX:
	tmpGeXUqb.out.pickle
	tmpkOAyEx.in.pickle
Cleaning up temporary folder...done




Back to test
Full traceback:


Traceback (most recent call last):
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests
    resfilesuffix = params.suffix
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 68, in python_safe
    raise RuntimeError( "Error exit from process")
RuntimeError: Error exit from process




Back to test
ERROR: Error exit from process

Test 78: tstb_ep_trypse - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = -8.00)



    

  
ScatteringFactor(value = -8.00)



    OK
  

  

    F_ELEM
    

  
Text(value = SE)



    

  
Text(value = SE)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 5.81)



    

  
ScatteringFactor(value = 5.81)



    OK
  




Back to comparisons
ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 6485)
    Integer(value = 6485)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -563.4)
    SAD_LLG(value = -563.4)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    ATOMS
    AtomSet(
  Atom SE(
    coords = ( 0.57624, 0.04815, 0.48168 ),
    occ = 1.469,
    uiso = 0.1781
    )

)		
    AtomSet(
  Atom SE(
    coords = ( 0.57620, 0.04820, 0.48170 ),
    occ = 1.470,
    uiso = 0.1781
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 79: tst_mr_atom_pdb - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 32226)
    Integer(value = 32226)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -1208.3)
    SAD_LLG(value = -1208.3)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 2)
    Integer(value = 2)
    OK
  

  

    ATOMS
    AtomSet(
  Atom S(
    coords = ( 0.90751, 0.39970, 0.35138 ),
    occ = 3.592,
    uiso = 0.0658
    )
,
  Atom S(
    coords = ( 0.55209, 0.46316, 0.04472 ),
    occ = 0.973,
    uiso = 0.0715
    )

)		
    AtomSet(
  Atom S(
    coords = ( 0.90751, 0.39970, 0.35138 ),
    occ = 3.592,
    uiso = 0.0658
    )
,
  Atom S(
    coords = ( 0.55209, 0.46316, 0.04472 ),
    occ = 0.973,
    uiso = 0.0715
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 80: tst_mr_atom_pdb - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 32226)
    Integer(value = 32226)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -1208.3)
    SAD_LLG(value = -1208.3)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 2)
    Integer(value = 2)
    OK
  

  

    ATOMS
    AtomSet(
  Atom S(
    coords = ( 0.90751, 0.39970, 0.35138 ),
    occ = 3.592,
    uiso = 0.0658
    )
,
  Atom S(
    coords = ( 0.55209, 0.46316, 0.04472 ),
    occ = 0.973,
    uiso = 0.0715
    )

)		
    AtomSet(
  Atom S(
    coords = ( 0.90750, 0.39970, 0.35140 ),
    occ = 3.590,
    uiso = 0.0659
    )
,
  Atom S(
    coords = ( 0.55210, 0.46320, 0.04470 ),
    occ = 0.970,
    uiso = 0.0716
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 81: tst_mr_atom_fullsearch_pdb - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 32226)
    Integer(value = 32226)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -4780.8)
    SAD_LLG(value = -4780.8)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 111)
    Integer(value = 111)
    OK
  

  

    ATOMS
    AtomSet(
  Atom S(
    coords = ( 0.90752, 0.39986, 0.35131 ),
    occ = 3.721,
    uiso = 0.0680
    )
,
  Atom S(
    coords = ( 0.57178, 0.52135, 0.48642 ),
    occ = 0.928,
    uiso = 0.0822
    )
,
  Atom N(
    coords = ( 0.08916, 0.53630, 0.28845 ),
    occ = 2.448,
    uiso = 0.0553
    )
,
  Atom N(
    coords = ( 0.04377, 0.53589, 0.37822 ),
    occ = 0.811,
    uiso = 0.0280
    )
,
  Atom N(
    coords = ( 0.04127, 0.39439, 0.23907 ),
    occ = 0.576,
    uiso = 0.0365
    )
,
  Atom N(
    coords = ( 0.24889, 0.52680, 0.36759 ),
    occ = 1.706,
    uiso = 0.0700
    )
,
  Atom N(
    coords = ( 0.26889, 0.65347, 0.51444 ),
    occ = 1.140,
    uiso = 0.0456
    )
,
  Atom N(
    coords = ( 0.20158, 0.48685, 0.68306 ),
    occ = 1.409,
    uiso = 0.0664
    )
,
  Atom N(
    coords = ( 0.22032, 0.59099, 0.42787 ),
    occ = 1.239,
    uiso = 0.0520
    )
,
  Atom N(
    coords = ( 0.11370, 0.53078, 0.09292 ),
    occ = 0.994,
    uiso = 0.0567
    )
,
  Atom N(
    coords = ( 0.26019, 0.64765, 0.18333 ),
    occ = 0.726,
    uiso = 0.0195
    )
,
  Atom N(
    coords = ( 0.26095, 0.67466, 0.45192 ),
    occ = 1.399,
    uiso = 0.0658
    )
,
  Atom N(
    coords = ( 0.12840, 0.56525, 0.68379 ),
    occ = 1.582,
    uiso = 0.0874
    )
,
  Atom N(
    coords = ( 0.16007, 0.56795, 0.47498 ),
    occ = 0.828,
    uiso = 0.0221
    )
,
  Atom N(
    coords = ( 0.07406, 0.51923, 0.40419 ),
    occ = 1.397,
    uiso = 0.0624
    )
,
  Atom N(
    coords = ( 0.23027, 0.60389, 0.49204 ),
    occ = 1.038,
    uiso = 0.0478
    )
,
  Atom N(
    coords = ( 0.15648, 0.52797, 0.66206 ),
    occ = 1.048,
    uiso = 0.0538
    )
,
  Atom N(
    coords = ( 0.08174, 0.46029, 0.36101 ),
    occ = 1.287,
    uiso = 0.0659
    )
,
  Atom N(
    coords = ( 0.01408, 0.50596, 0.26066 ),
    occ = 1.585,
    uiso = 0.0881
    )
,
  Atom N(
    coords = ( 0.04925, 0.47940, 0.34265 ),
    occ = 1.719,
    uiso = 0.0947
    )
,
  Atom N(
    coords = ( -0.00421, 0.44806, 0.28093 ),
    occ = 0.469,
    uiso = 0.0303
    )
,
  Atom N(
    coords = ( 0.16042, 0.55189, 0.41921 ),
    occ = 0.934,
    uiso = 0.0564
    )
,
  Atom N(
    coords = ( 0.01529, 0.53449, 0.43745 ),
    occ = 1.417,
    uiso = 0.0710
    )
,
  Atom N(
    coords = ( 0.09819, 0.48826, 0.70892 ),
    occ = 1.791,
    uiso = 0.1077
    )
,
  Atom N(
    coords = ( 0.16414, 0.50156, 0.62371 ),
    occ = 1.511,
    uiso = 0.0699
    )
,
  Atom N(
    coords = ( 0.17896, 0.54264, 0.37271 ),
    occ = 0.904,
    uiso = 0.0586
    )
,
  Atom N(
    coords = ( 0.01117, 0.52859, 0.24439 ),
    occ = 0.453,
    uiso = 0.0090
    )
,
  Atom N(
    coords = ( 0.31771, 0.64238, 0.44115 ),
    occ = 0.629,
    uiso = 0.0236
    )
,
  Atom N(
    coords = ( 0.04658, 0.39260, 0.45915 ),
    occ = 0.716,
    uiso = 0.0420
    )
,
  Atom N(
    coords = ( 0.13206, 0.55285, 0.43336 ),
    occ = 1.081,
    uiso = 0.0514
    )
,
  Atom N(
    coords = ( 0.02888, 0.44289, 0.38288 ),
    occ = 1.744,
    uiso = 0.1082
    )
,
  Atom N(
    coords = ( 0.22602, 0.53614, 0.85035 ),
    occ = 0.846,
    uiso = 0.0396
    )
,
  Atom N(
    coords = ( 0.08860, 0.43639, 0.28726 ),
    occ = 0.356,
    uiso = 0.0013
    )
,
  Atom N(
    coords = ( 0.31078, 0.62754, 0.79441 ),
    occ = 1.068,
    uiso = 0.0464
    )
,
  Atom N(
    coords = ( 0.00909, 0.36876, 0.23139 ),
    occ = 0.638,
    uiso = 0.0364
    )
,
  Atom N(
    coords = ( 0.27968, 0.62389, 0.85483 ),
    occ = 0.888,
    uiso = 0.0395
    )
,
  Atom N(
    coords = ( 0.08287, 0.44822, 0.64465 ),
    occ = 1.489,
    uiso = 0.0812
    )
,
  Atom N(
    coords = ( 0.00397, 0.55701, 0.99254 ),
    occ = 0.798,
    uiso = 0.0421
    )
,
  Atom N(
    coords = ( 0.12487, 0.60580, 0.39054 ),
    occ = 1.465,
    uiso = 0.0793
    )
,
  Atom N(
    coords = ( 0.06049, 0.44012, 0.29183 ),
    occ = 0.859,
    uiso = 0.0509
    )
,
  Atom N(
    coords = ( 0.01305, 0.48490, 0.40451 ),
    occ = 0.715,
    uiso = 0.0441
    )
,
  Atom N(
    coords = ( 0.06162, 0.37502, 0.19762 ),
    occ = 0.851,
    uiso = 0.0570
    )
,
  Atom N(
    coords = ( 0.03530, 0.63188, -0.00197 ),
    occ = 1.267,
    uiso = 0.0928
    )
,
  Atom N(
    coords = ( 0.09028, 0.50105, 0.64109 ),
    occ = 1.019,
    uiso = 0.0735
    )
,
  Atom N(
    coords = ( 0.27558, 0.56759, 0.82746 ),
    occ = 0.729,
    uiso = 0.0308
    )
,
  Atom N(
    coords = ( 0.06551, 0.47595, 0.12560 ),
    occ = 1.230,
    uiso = 0.0780
    )
,
  Atom N(
    coords = ( 0.30359, 0.68827, 0.82630 ),
    occ = 1.810,
    uiso = 0.0770
    )
,
  Atom N(
    coords = ( 0.14532, 0.47138, 0.69357 ),
    occ = 0.957,
    uiso = 0.0643
    )
,
  Atom N(
    coords = ( 0.02461, 0.30685, 0.21959 ),
    occ = 1.440,
    uiso = 0.0929
    )
,
  Atom N(
    coords = ( 0.12673, 0.54631, 0.61099 ),
    occ = 1.110,
    uiso = 0.0776
    )
,
  Atom N(
    coords = ( 0.00875, 0.57423, 0.62812 ),
    occ = 0.589,
    uiso = 0.0457
    )
,
  Atom N(
    coords = ( 0.26744, 0.67766, 0.31493 ),
    occ = 1.433,
    uiso = 0.1058
    )
,
  Atom N(
    coords = ( 0.28577, 0.62066, 0.45631 ),
    occ = 1.043,
    uiso = 0.0529
    )
,
  Atom N(
    coords = ( 0.19021, 0.72456, 0.96004 ),
    occ = 1.172,
    uiso = 0.0865
    )
,
  Atom N(
    coords = ( 0.02202, 0.57525, 0.16164 ),
    occ = 1.250,
    uiso = 0.1014
    )
,
  Atom N(
    coords = ( 0.05882, 0.57863, 0.20063 ),
    occ = 0.370,
    uiso = 0.0033
    )
,
  Atom N(
    coords = ( 0.18947, 0.61476, 0.41599 ),
    occ = 0.956,
    uiso = 0.0448
    )
,
  Atom N(
    coords = ( 0.23214, 0.47792, 0.61572 ),
    occ = 0.722,
    uiso = 0.0462
    )
,
  Atom N(
    coords = ( -0.00029, 0.40289, 0.20173 ),
    occ = 0.838,
    uiso = 0.0448
    )
,
  Atom N(
    coords = ( 0.22035, 0.76241, 0.99319 ),
    occ = 1.190,
    uiso = 0.0709
    )
,
  Atom N(
    coords = ( 0.13780, 0.43621, 0.69779 ),
    occ = 0.790,
    uiso = 0.0626
    )
,
  Atom N(
    coords = ( 0.08999, 0.62068, 0.42895 ),
    occ = 0.509,
    uiso = 0.0181
    )
,
  Atom N(
    coords = ( 0.18969, 0.63574, 0.51692 ),
    occ = 0.995,
    uiso = 0.0670
    )
,
  Atom N(
    coords = ( 0.09666, 0.35509, 0.43011 ),
    occ = 1.574,
    uiso = 0.0977
    )
,
  Atom N(
    coords = ( 0.15032, 0.54227, 0.39009 ),
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,
  Atom N(
    coords = ( 0.16187, 0.55185, 0.06649 ),
    occ = 0.859,
    uiso = 0.0606
    )
,
  Atom N(
    coords = ( 0.21804, 0.65211, 0.49516 ),
    occ = 0.668,
    uiso = 0.0396
    )
,
  Atom N(
    coords = ( 0.03492, 0.51860, 0.23905 ),
    occ = 0.126,
    uiso = 0.0369
    )
,
  Atom N(
    coords = ( 0.03836, 0.56655, 0.24968 ),
    occ = 0.552,
    uiso = 0.0398
    )
,
  Atom N(
    coords = ( 0.19306, 0.55023, 0.70162 ),
    occ = 0.710,
    uiso = 0.0539
    )
,
  Atom N(
    coords = ( 0.31193, 0.64955, 0.19058 ),
    occ = 0.776,
    uiso = 0.0387
    )
,
  Atom N(
    coords = ( 0.14414, 0.41948, 0.67309 ),
    occ = 0.370,
    uiso = 0.0091
    )
,
  Atom N(
    coords = ( 0.17183, 0.77721, 0.98932 ),
    occ = 0.500,
    uiso = 0.0366
    )
,
  Atom N(
    coords = ( 0.04638, 0.46042, 0.67123 ),
    occ = 0.710,
    uiso = 0.0464
    )
,
  Atom N(
    coords = ( 0.24835, 0.57685, 0.10504 ),
    occ = 1.058,
    uiso = 0.0731
    )

)		
    OK
  




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Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



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OK

Test 82: tst_mr_atom_fullsearch_pdb - script


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 32226)
    Integer(value = 32226)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -4780.8)
    SAD_LLG(value = -4780.8)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 111)
    Integer(value = 111)
    OK
  

  

    ATOMS
    AtomSet(
  Atom S(
    coords = ( 0.90752, 0.39986, 0.35131 ),
    occ = 3.721,
    uiso = 0.0680
    )
,
  Atom S(
    coords = ( 0.57178, 0.52135, 0.48642 ),
    occ = 0.928,
    uiso = 0.0822
    )
,
  Atom N(
    coords = ( 0.08916, 0.53630, 0.28845 ),
    occ = 2.448,
    uiso = 0.0553
    )
,
  Atom N(
    coords = ( 0.04377, 0.53589, 0.37822 ),
    occ = 0.811,
    uiso = 0.0280
    )
,
  Atom N(
    coords = ( 0.04127, 0.39439, 0.23907 ),
    occ = 0.576,
    uiso = 0.0365
    )
,
  Atom N(
    coords = ( 0.24889, 0.52680, 0.36759 ),
    occ = 1.706,
    uiso = 0.0700
    )
,
  Atom N(
    coords = ( 0.26889, 0.65347, 0.51444 ),
    occ = 1.140,
    uiso = 0.0456
    )
,
  Atom N(
    coords = ( 0.20158, 0.48685, 0.68306 ),
    occ = 1.409,
    uiso = 0.0664
    )
,
  Atom N(
    coords = ( 0.22032, 0.59099, 0.42787 ),
    occ = 1.239,
    uiso = 0.0520
    )
,
  Atom N(
    coords = ( 0.11370, 0.53078, 0.09292 ),
    occ = 0.994,
    uiso = 0.0567
    )
,
  Atom N(
    coords = ( 0.26019, 0.64765, 0.18333 ),
    occ = 0.726,
    uiso = 0.0195
    )
,
  Atom N(
    coords = ( 0.26095, 0.67466, 0.45192 ),
    occ = 1.399,
    uiso = 0.0658
    )
,
  Atom N(
    coords = ( 0.12840, 0.56525, 0.68379 ),
    occ = 1.582,
    uiso = 0.0874
    )
,
  Atom N(
    coords = ( 0.16007, 0.56795, 0.47498 ),
    occ = 0.828,
    uiso = 0.0221
    )
,
  Atom N(
    coords = ( 0.07406, 0.51923, 0.40419 ),
    occ = 1.397,
    uiso = 0.0624
    )
,
  Atom N(
    coords = ( 0.23027, 0.60389, 0.49204 ),
    occ = 1.038,
    uiso = 0.0478
    )
,
  Atom N(
    coords = ( 0.15648, 0.52797, 0.66206 ),
    occ = 1.048,
    uiso = 0.0538
    )
,
  Atom N(
    coords = ( 0.08174, 0.46029, 0.36101 ),
    occ = 1.287,
    uiso = 0.0659
    )
,
  Atom N(
    coords = ( 0.01408, 0.50596, 0.26066 ),
    occ = 1.585,
    uiso = 0.0881
    )
,
  Atom N(
    coords = ( 0.04925, 0.47940, 0.34265 ),
    occ = 1.719,
    uiso = 0.0947
    )
,
  Atom N(
    coords = ( -0.00421, 0.44806, 0.28093 ),
    occ = 0.469,
    uiso = 0.0303
    )
,
  Atom N(
    coords = ( 0.16042, 0.55189, 0.41921 ),
    occ = 0.934,
    uiso = 0.0564
    )
,
  Atom N(
    coords = ( 0.01529, 0.53449, 0.43745 ),
    occ = 1.417,
    uiso = 0.0710
    )
,
  Atom N(
    coords = ( 0.09819, 0.48826, 0.70892 ),
    occ = 1.791,
    uiso = 0.1077
    )
,
  Atom N(
    coords = ( 0.16414, 0.50156, 0.62371 ),
    occ = 1.511,
    uiso = 0.0699
    )
,
  Atom N(
    coords = ( 0.17896, 0.54264, 0.37271 ),
    occ = 0.904,
    uiso = 0.0586
    )
,
  Atom N(
    coords = ( 0.01117, 0.52859, 0.24439 ),
    occ = 0.453,
    uiso = 0.0090
    )
,
  Atom N(
    coords = ( 0.31771, 0.64238, 0.44115 ),
    occ = 0.629,
    uiso = 0.0236
    )
,
  Atom N(
    coords = ( 0.04658, 0.39260, 0.45915 ),
    occ = 0.716,
    uiso = 0.0420
    )
,
  Atom N(
    coords = ( 0.13206, 0.55285, 0.43336 ),
    occ = 1.081,
    uiso = 0.0514
    )
,
  Atom N(
    coords = ( 0.02888, 0.44289, 0.38288 ),
    occ = 1.744,
    uiso = 0.1082
    )
,
  Atom N(
    coords = ( 0.22602, 0.53614, 0.85035 ),
    occ = 0.846,
    uiso = 0.0396
    )
,
  Atom N(
    coords = ( 0.08860, 0.43639, 0.28726 ),
    occ = 0.356,
    uiso = 0.0013
    )
,
  Atom N(
    coords = ( 0.31078, 0.62754, 0.79441 ),
    occ = 1.068,
    uiso = 0.0464
    )
,
  Atom N(
    coords = ( 0.00909, 0.36876, 0.23139 ),
    occ = 0.638,
    uiso = 0.0364
    )
,
  Atom N(
    coords = ( 0.27968, 0.62389, 0.85483 ),
    occ = 0.888,
    uiso = 0.0395
    )
,
  Atom N(
    coords = ( 0.08287, 0.44822, 0.64465 ),
    occ = 1.489,
    uiso = 0.0812
    )
,
  Atom N(
    coords = ( 0.00397, 0.55701, 0.99254 ),
    occ = 0.798,
    uiso = 0.0421
    )
,
  Atom N(
    coords = ( 0.12487, 0.60580, 0.39054 ),
    occ = 1.465,
    uiso = 0.0793
    )
,
  Atom N(
    coords = ( 0.06049, 0.44012, 0.29183 ),
    occ = 0.859,
    uiso = 0.0509
    )
,
  Atom N(
    coords = ( 0.01305, 0.48490, 0.40451 ),
    occ = 0.715,
    uiso = 0.0441
    )
,
  Atom N(
    coords = ( 0.06162, 0.37502, 0.19762 ),
    occ = 0.851,
    uiso = 0.0570
    )
,
  Atom N(
    coords = ( 0.03530, 0.63188, -0.00197 ),
    occ = 1.267,
    uiso = 0.0928
    )
,
  Atom N(
    coords = ( 0.09028, 0.50105, 0.64109 ),
    occ = 1.019,
    uiso = 0.0735
    )
,
  Atom N(
    coords = ( 0.27558, 0.56759, 0.82746 ),
    occ = 0.729,
    uiso = 0.0308
    )
,
  Atom N(
    coords = ( 0.06551, 0.47595, 0.12560 ),
    occ = 1.230,
    uiso = 0.0780
    )
,
  Atom N(
    coords = ( 0.30359, 0.68827, 0.82630 ),
    occ = 1.810,
    uiso = 0.0770
    )
,
  Atom N(
    coords = ( 0.14532, 0.47138, 0.69357 ),
    occ = 0.957,
    uiso = 0.0643
    )
,
  Atom N(
    coords = ( 0.02461, 0.30685, 0.21959 ),
    occ = 1.440,
    uiso = 0.0929
    )
,
  Atom N(
    coords = ( 0.12673, 0.54631, 0.61099 ),
    occ = 1.110,
    uiso = 0.0776
    )
,
  Atom N(
    coords = ( 0.00875, 0.57423, 0.62812 ),
    occ = 0.589,
    uiso = 0.0457
    )
,
  Atom N(
    coords = ( 0.26744, 0.67766, 0.31493 ),
    occ = 1.433,
    uiso = 0.1058
    )
,
  Atom N(
    coords = ( 0.28577, 0.62066, 0.45631 ),
    occ = 1.043,
    uiso = 0.0529
    )
,
  Atom N(
    coords = ( 0.19021, 0.72456, 0.96004 ),
    occ = 1.172,
    uiso = 0.0865
    )
,
  Atom N(
    coords = ( 0.02202, 0.57525, 0.16164 ),
    occ = 1.250,
    uiso = 0.1014
    )
,
  Atom N(
    coords = ( 0.05882, 0.57863, 0.20063 ),
    occ = 0.370,
    uiso = 0.0033
    )
,
  Atom N(
    coords = ( 0.18947, 0.61476, 0.41599 ),
    occ = 0.956,
    uiso = 0.0448
    )
,
  Atom N(
    coords = ( 0.23214, 0.47792, 0.61572 ),
    occ = 0.722,
    uiso = 0.0462
    )
,
  Atom N(
    coords = ( -0.00029, 0.40289, 0.20173 ),
    occ = 0.838,
    uiso = 0.0448
    )
,
  Atom N(
    coords = ( 0.22035, 0.76241, 0.99319 ),
    occ = 1.190,
    uiso = 0.0709
    )
,
  Atom N(
    coords = ( 0.13780, 0.43621, 0.69779 ),
    occ = 0.790,
    uiso = 0.0626
    )
,
  Atom N(
    coords = ( 0.08999, 0.62068, 0.42895 ),
    occ = 0.509,
    uiso = 0.0181
    )
,
  Atom N(
    coords = ( 0.18969, 0.63574, 0.51692 ),
    occ = 0.995,
    uiso = 0.0670
    )
,
  Atom N(
    coords = ( 0.09666, 0.35509, 0.43011 ),
    occ = 1.574,
    uiso = 0.0977
    )
,
  Atom N(
    coords = ( 0.15032, 0.54227, 0.39009 ),
    occ = 0.845,
    uiso = 0.0438
    )
,
  Atom N(
    coords = ( 0.21295, 0.60182, 0.74016 ),
    occ = 0.665,
    uiso = 0.0245
    )
,
  Atom N(
    coords = ( 0.31001, 0.65086, 0.41329 ),
    occ = 0.510,
    uiso = 0.0220
    )
,
  Atom N(
    coords = ( 0.06907, 0.59015, 0.66793 ),
    occ = 0.712,
    uiso = 0.0431
    )
,
  Atom N(
    coords = ( 0.14206, 0.78012, 0.97874 ),
    occ = 0.766,
    uiso = 0.0640
    )
,
  Atom N(
    coords = ( 0.20939, 0.58804, 0.69278 ),
    occ = 0.567,
    uiso = 0.0246
    )
,
  Atom N(
    coords = ( 0.01180, 0.34306, 0.49905 ),
    occ = 1.113,
    uiso = 0.0748
    )
,
  Atom N(
    coords = ( 0.15826, 0.40262, 0.67448 ),
    occ = 1.172,
    uiso = 0.0760
    )
,
  Atom N(
    coords = ( 0.21812, 0.74886, 0.96861 ),
    occ = 0.636,
    uiso = 0.0467
    )
,
  Atom N(
    coords = ( 0.21801, 0.64763, 0.78118 ),
    occ = 0.970,
    uiso = 0.0503
    )
,
  Atom N(
    coords = ( 0.18802, 0.74855, 0.90001 ),
    occ = 1.194,
    uiso = 0.0786
    )
,
  Atom N(
    coords = ( 0.20760, 0.52932, 0.50651 ),
    occ = 0.549,
    uiso = 0.0187
    )
,
  Atom N(
    coords = ( 0.17330, 0.65455, 0.93234 ),
    occ = 0.586,
    uiso = 0.0472
    )
,
  Atom N(
    coords = ( 0.26002, 0.72124, 0.93426 ),
    occ = 0.704,
    uiso = 0.0382
    )
,
  Atom N(
    coords = ( 0.18941, 0.40910, 0.61017 ),
    occ = 1.086,
    uiso = 0.0580
    )
,
  Atom N(
    coords = ( 0.02051, 0.33521, 0.39859 ),
    occ = 1.021,
    uiso = 0.0589
    )
,
  Atom N(
    coords = ( 0.13664, 0.62943, 0.45938 ),
    occ = 0.888,
    uiso = 0.0496
    )
,
  Atom N(
    coords = ( 0.28290, 0.65978, 0.36504 ),
    occ = 0.999,
    uiso = 0.0543
    )
,
  Atom N(
    coords = ( 0.24392, 0.51524, 0.61693 ),
    occ = 1.028,
    uiso = 0.0737
    )
,
  Atom N(
    coords = ( 0.14503, 0.69481, 0.89310 ),
    occ = 1.155,
    uiso = 0.0777
    )
,
  Atom N(
    coords = ( 0.20632, 0.64506, 0.46837 ),
    occ = 0.869,
    uiso = 0.0410
    )
,
  Atom N(
    coords = ( 0.07132, 0.41724, 0.43765 ),
    occ = 0.660,
    uiso = 0.0365
    )
,
  Atom N(
    coords = ( 0.00158, 0.58005, 0.39835 ),
    occ = 0.970,
    uiso = 0.0756
    )
,
  Atom N(
    coords = ( 0.28655, 0.61059, 0.48162 ),
    occ = 0.762,
    uiso = 0.0336
    )
,
  Atom N(
    coords = ( 0.04818, 0.36245, 0.46121 ),
    occ = 0.923,
    uiso = 0.0806
    )
,
  Atom N(
    coords = ( 0.16174, 0.53109, 0.95482 ),
    occ = 0.294,
    uiso = 0.0125
    )
,
  Atom N(
    coords = ( 0.17704, 0.49394, 0.68343 ),
    occ = 0.436,
    uiso = 0.0282
    )
,
  Atom N(
    coords = ( 0.18494, 0.52755, 0.67582 ),
    occ = 0.906,
    uiso = 0.0631
    )
,
  Atom N(
    coords = ( 0.06294, 0.53035, 0.07207 ),
    occ = 0.795,
    uiso = 0.0481
    )
,
  Atom N(
    coords = ( 0.11197, 0.54018, 0.16497 ),
    occ = 0.791,
    uiso = 0.0523
    )
,
  Atom N(
    coords = ( 0.01163, 0.57898, 0.93927 ),
    occ = 0.469,
    uiso = 0.0112
    )
,
  Atom N(
    coords = ( 0.23021, 0.65795, 0.44641 ),
    occ = 0.455,
    uiso = 0.0094
    )
,
  Atom N(
    coords = ( 0.25430, 0.71992, 0.90666 ),
    occ = 0.551,
    uiso = 0.0337
    )
,
  Atom N(
    coords = ( 0.06889, 0.56080, 0.20269 ),
    occ = 1.063,
    uiso = 0.0639
    )
,
  Atom N(
    coords = ( 0.16267, 0.43170, 0.38978 ),
    occ = 0.874,
    uiso = 0.0814
    )
,
  Atom N(
    coords = ( 0.11738, 0.51152, 0.62193 ),
    occ = 0.373,
    uiso = 0.0013
    )
,
  Atom N(
    coords = ( 0.14380, 0.75609, 0.93691 ),
    occ = 1.038,
    uiso = 0.0772
    )
,
  Atom N(
    coords = ( 0.16187, 0.55185, 0.06649 ),
    occ = 0.859,
    uiso = 0.0606
    )
,
  Atom N(
    coords = ( 0.21804, 0.65211, 0.49516 ),
    occ = 0.668,
    uiso = 0.0396
    )
,
  Atom N(
    coords = ( 0.03492, 0.51860, 0.23905 ),
    occ = 0.126,
    uiso = 0.0369
    )
,
  Atom N(
    coords = ( 0.03836, 0.56655, 0.24968 ),
    occ = 0.552,
    uiso = 0.0398
    )
,
  Atom N(
    coords = ( 0.19306, 0.55023, 0.70162 ),
    occ = 0.710,
    uiso = 0.0539
    )
,
  Atom N(
    coords = ( 0.31193, 0.64955, 0.19058 ),
    occ = 0.776,
    uiso = 0.0387
    )
,
  Atom N(
    coords = ( 0.14414, 0.41948, 0.67309 ),
    occ = 0.370,
    uiso = 0.0091
    )
,
  Atom N(
    coords = ( 0.17183, 0.77721, 0.98932 ),
    occ = 0.500,
    uiso = 0.0366
    )
,
  Atom N(
    coords = ( 0.04638, 0.46042, 0.67123 ),
    occ = 0.710,
    uiso = 0.0464
    )
,
  Atom N(
    coords = ( 0.24835, 0.57685, 0.10504 ),
    occ = 1.058,
    uiso = 0.0731
    )

)		
    AtomSet(
  Atom S(
    coords = ( 0.90750, 0.39990, 0.35130 ),
    occ = 3.720,
    uiso = 0.0680
    )
,
  Atom S(
    coords = ( 0.57180, 0.52130, 0.48640 ),
    occ = 0.930,
    uiso = 0.0822
    )
,
  Atom N(
    coords = ( 0.08920, 0.53630, 0.28850 ),
    occ = 2.450,
    uiso = 0.0553
    )
,
  Atom N(
    coords = ( 0.04380, 0.53590, 0.37820 ),
    occ = 0.810,
    uiso = 0.0280
    )
,
  Atom N(
    coords = ( 0.04130, 0.39440, 0.23910 ),
    occ = 0.580,
    uiso = 0.0365
    )
,
  Atom N(
    coords = ( 0.24890, 0.52680, 0.36760 ),
    occ = 1.710,
    uiso = 0.0700
    )
,
  Atom N(
    coords = ( 0.26890, 0.65350, 0.51440 ),
    occ = 1.140,
    uiso = 0.0456
    )
,
  Atom N(
    coords = ( 0.20160, 0.48690, 0.68310 ),
    occ = 1.410,
    uiso = 0.0664
    )
,
  Atom N(
    coords = ( 0.22030, 0.59100, 0.42790 ),
    occ = 1.240,
    uiso = 0.0521
    )
,
  Atom N(
    coords = ( 0.11370, 0.53080, 0.09290 ),
    occ = 0.990,
    uiso = 0.0567
    )
,
  Atom N(
    coords = ( 0.26020, 0.64770, 0.18330 ),
    occ = 0.730,
    uiso = 0.0195
    )
,
  Atom N(
    coords = ( 0.26100, 0.67470, 0.45190 ),
    occ = 1.400,
    uiso = 0.0659
    )
,
  Atom N(
    coords = ( 0.12840, 0.56520, 0.68380 ),
    occ = 1.580,
    uiso = 0.0874
    )
,
  Atom N(
    coords = ( 0.16010, 0.56790, 0.47500 ),
    occ = 0.830,
    uiso = 0.0222
    )
,
  Atom N(
    coords = ( 0.07410, 0.51920, 0.40420 ),
    occ = 1.400,
    uiso = 0.0623
    )
,
  Atom N(
    coords = ( 0.23030, 0.60390, 0.49200 ),
    occ = 1.040,
    uiso = 0.0479
    )
,
  Atom N(
    coords = ( 0.15650, 0.52800, 0.66210 ),
    occ = 1.050,
    uiso = 0.0538
    )
,
  Atom N(
    coords = ( 0.08170, 0.46030, 0.36100 ),
    occ = 1.290,
    uiso = 0.0660
    )
,
  Atom N(
    coords = ( 0.01410, 0.50600, 0.26070 ),
    occ = 1.580,
    uiso = 0.0880
    )
,
  Atom N(
    coords = ( 0.04930, 0.47940, 0.34270 ),
    occ = 1.720,
    uiso = 0.0946
    )
,
  Atom N(
    coords = ( -0.00420, 0.44810, 0.28090 ),
    occ = 0.470,
    uiso = 0.0304
    )
,
  Atom N(
    coords = ( 0.16040, 0.55190, 0.41920 ),
    occ = 0.930,
    uiso = 0.0564
    )
,
  Atom N(
    coords = ( 0.01530, 0.53450, 0.43750 ),
    occ = 1.420,
    uiso = 0.0711
    )
,
  Atom N(
    coords = ( 0.09820, 0.48830, 0.70890 ),
    occ = 1.790,
    uiso = 0.1077
    )
,
  Atom N(
    coords = ( 0.16410, 0.50160, 0.62370 ),
    occ = 1.510,
    uiso = 0.0699
    )
,
  Atom N(
    coords = ( 0.17900, 0.54260, 0.37270 ),
    occ = 0.900,
    uiso = 0.0586
    )
,
  Atom N(
    coords = ( 0.01120, 0.52860, 0.24440 ),
    occ = 0.450,
    uiso = 0.0090
    )
,
  Atom N(
    coords = ( 0.31770, 0.64240, 0.44110 ),
    occ = 0.630,
    uiso = 0.0237
    )
,
  Atom N(
    coords = ( 0.04660, 0.39260, 0.45910 ),
    occ = 0.720,
    uiso = 0.0420
    )
,
  Atom N(
    coords = ( 0.13210, 0.55280, 0.43340 ),
    occ = 1.080,
    uiso = 0.0514
    )
,
  Atom N(
    coords = ( 0.02890, 0.44290, 0.38290 ),
    occ = 1.740,
    uiso = 0.1082
    )
,
  Atom N(
    coords = ( 0.22600, 0.53610, 0.85040 ),
    occ = 0.850,
    uiso = 0.0396
    )
,
  Atom N(
    coords = ( 0.08860, 0.43640, 0.28730 ),
    occ = 0.360,
    uiso = 0.0013
    )
,
  Atom N(
    coords = ( 0.31080, 0.62750, 0.79440 ),
    occ = 1.070,
    uiso = 0.0464
    )
,
  Atom N(
    coords = ( 0.00910, 0.36880, 0.23140 ),
    occ = 0.640,
    uiso = 0.0363
    )
,
  Atom N(
    coords = ( 0.27970, 0.62390, 0.85480 ),
    occ = 0.890,
    uiso = 0.0395
    )
,
  Atom N(
    coords = ( 0.08290, 0.44820, 0.64460 ),
    occ = 1.490,
    uiso = 0.0812
    )
,
  Atom N(
    coords = ( 0.00400, 0.55700, 0.99250 ),
    occ = 0.800,
    uiso = 0.0422
    )
,
  Atom N(
    coords = ( 0.12490, 0.60580, 0.39050 ),
    occ = 1.470,
    uiso = 0.0793
    )
,
  Atom N(
    coords = ( 0.06050, 0.44010, 0.29180 ),
    occ = 0.860,
    uiso = 0.0509
    )
,
  Atom N(
    coords = ( 0.01310, 0.48490, 0.40450 ),
    occ = 0.710,
    uiso = 0.0441
    )
,
  Atom N(
    coords = ( 0.06160, 0.37500, 0.19760 ),
    occ = 0.850,
    uiso = 0.0570
    )
,
  Atom N(
    coords = ( 0.03530, 0.63190, -0.00200 ),
    occ = 1.270,
    uiso = 0.0928
    )
,
  Atom N(
    coords = ( 0.09030, 0.50110, 0.64110 ),
    occ = 1.020,
    uiso = 0.0736
    )
,
  Atom N(
    coords = ( 0.27560, 0.56760, 0.82750 ),
    occ = 0.730,
    uiso = 0.0308
    )
,
  Atom N(
    coords = ( 0.06550, 0.47590, 0.12560 ),
    occ = 1.230,
    uiso = 0.0780
    )
,
  Atom N(
    coords = ( 0.30360, 0.68830, 0.82630 ),
    occ = 1.810,
    uiso = 0.0770
    )
,
  Atom N(
    coords = ( 0.14530, 0.47140, 0.69360 ),
    occ = 0.960,
    uiso = 0.0643
    )
,
  Atom N(
    coords = ( 0.02460, 0.30680, 0.21960 ),
    occ = 1.440,
    uiso = 0.0930
    )
,
  Atom N(
    coords = ( 0.12670, 0.54630, 0.61100 ),
    occ = 1.110,
    uiso = 0.0776
    )
,
  Atom N(
    coords = ( 0.00870, 0.57420, 0.62810 ),
    occ = 0.590,
    uiso = 0.0457
    )
,
  Atom N(
    coords = ( 0.26740, 0.67770, 0.31490 ),
    occ = 1.430,
    uiso = 0.1059
    )
,
  Atom N(
    coords = ( 0.28580, 0.62070, 0.45630 ),
    occ = 1.040,
    uiso = 0.0529
    )
,
  Atom N(
    coords = ( 0.19020, 0.72460, 0.96000 ),
    occ = 1.170,
    uiso = 0.0865
    )
,
  Atom N(
    coords = ( 0.02200, 0.57520, 0.16160 ),
    occ = 1.250,
    uiso = 0.1014
    )
,
  Atom N(
    coords = ( 0.05880, 0.57860, 0.20060 ),
    occ = 0.370,
    uiso = 0.0033
    )
,
  Atom N(
    coords = ( 0.18950, 0.61480, 0.41600 ),
    occ = 0.960,
    uiso = 0.0448
    )
,
  Atom N(
    coords = ( 0.23210, 0.47790, 0.61570 ),
    occ = 0.720,
    uiso = 0.0462
    )
,
  Atom N(
    coords = ( -0.00030, 0.40290, 0.20170 ),
    occ = 0.840,
    uiso = 0.0448
    )
,
  Atom N(
    coords = ( 0.22040, 0.76240, 0.99320 ),
    occ = 1.190,
    uiso = 0.0709
    )
,
  Atom N(
    coords = ( 0.13780, 0.43620, 0.69780 ),
    occ = 0.790,
    uiso = 0.0626
    )
,
  Atom N(
    coords = ( 0.09000, 0.62070, 0.42890 ),
    occ = 0.510,
    uiso = 0.0181
    )
,
  Atom N(
    coords = ( 0.18970, 0.63570, 0.51690 ),
    occ = 0.990,
    uiso = 0.0670
    )
,
  Atom N(
    coords = ( 0.09670, 0.35510, 0.43010 ),
    occ = 1.570,
    uiso = 0.0978
    )
,
  Atom N(
    coords = ( 0.15030, 0.54230, 0.39010 ),
    occ = 0.850,
    uiso = 0.0438
    )
,
  Atom N(
    coords = ( 0.21300, 0.60180, 0.74020 ),
    occ = 0.670,
    uiso = 0.0244
    )
,
  Atom N(
    coords = ( 0.31000, 0.65090, 0.41330 ),
    occ = 0.510,
    uiso = 0.0220
    )
,
  Atom N(
    coords = ( 0.06910, 0.59020, 0.66790 ),
    occ = 0.710,
    uiso = 0.0431
    )
,
  Atom N(
    coords = ( 0.14210, 0.78010, 0.97870 ),
    occ = 0.770,
    uiso = 0.0640
    )
,
  Atom N(
    coords = ( 0.20940, 0.58800, 0.69280 ),
    occ = 0.570,
    uiso = 0.0246
    )
,
  Atom N(
    coords = ( 0.01180, 0.34310, 0.49910 ),
    occ = 1.110,
    uiso = 0.0747
    )
,
  Atom N(
    coords = ( 0.15830, 0.40260, 0.67450 ),
    occ = 1.170,
    uiso = 0.0760
    )
,
  Atom N(
    coords = ( 0.21810, 0.74890, 0.96860 ),
    occ = 0.640,
    uiso = 0.0467
    )
,
  Atom N(
    coords = ( 0.21800, 0.64760, 0.78120 ),
    occ = 0.970,
    uiso = 0.0503
    )
,
  Atom N(
    coords = ( 0.18800, 0.74860, 0.90000 ),
    occ = 1.190,
    uiso = 0.0787
    )
,
  Atom N(
    coords = ( 0.20760, 0.52930, 0.50650 ),
    occ = 0.550,
    uiso = 0.0187
    )
,
  Atom N(
    coords = ( 0.17330, 0.65460, 0.93230 ),
    occ = 0.590,
    uiso = 0.0472
    )
,
  Atom N(
    coords = ( 0.26000, 0.72120, 0.93430 ),
    occ = 0.700,
    uiso = 0.0381
    )
,
  Atom N(
    coords = ( 0.18940, 0.40910, 0.61020 ),
    occ = 1.090,
    uiso = 0.0580
    )
,
  Atom N(
    coords = ( 0.02050, 0.33520, 0.39860 ),
    occ = 1.020,
    uiso = 0.0589
    )
,
  Atom N(
    coords = ( 0.13660, 0.62940, 0.45940 ),
    occ = 0.890,
    uiso = 0.0496
    )
,
  Atom N(
    coords = ( 0.28290, 0.65980, 0.36500 ),
    occ = 1.000,
    uiso = 0.0543
    )
,
  Atom N(
    coords = ( 0.24390, 0.51520, 0.61690 ),
    occ = 1.030,
    uiso = 0.0737
    )
,
  Atom N(
    coords = ( 0.14500, 0.69480, 0.89310 ),
    occ = 1.150,
    uiso = 0.0778
    )
,
  Atom N(
    coords = ( 0.20630, 0.64510, 0.46840 ),
    occ = 0.870,
    uiso = 0.0409
    )
,
  Atom N(
    coords = ( 0.07130, 0.41720, 0.43760 ),
    occ = 0.660,
    uiso = 0.0365
    )
,
  Atom N(
    coords = ( 0.00160, 0.58010, 0.39830 ),
    occ = 0.970,
    uiso = 0.0756
    )
,
  Atom N(
    coords = ( 0.28660, 0.61060, 0.48160 ),
    occ = 0.760,
    uiso = 0.0336
    )
,
  Atom N(
    coords = ( 0.04820, 0.36250, 0.46120 ),
    occ = 0.920,
    uiso = 0.0807
    )
,
  Atom N(
    coords = ( 0.16170, 0.53110, 0.95480 ),
    occ = 0.290,
    uiso = 0.0125
    )
,
  Atom N(
    coords = ( 0.17700, 0.49390, 0.68340 ),
    occ = 0.440,
    uiso = 0.0282
    )
,
  Atom N(
    coords = ( 0.18490, 0.52750, 0.67580 ),
    occ = 0.910,
    uiso = 0.0632
    )
,
  Atom N(
    coords = ( 0.06290, 0.53030, 0.07210 ),
    occ = 0.800,
    uiso = 0.0481
    )
,
  Atom N(
    coords = ( 0.11200, 0.54020, 0.16500 ),
    occ = 0.790,
    uiso = 0.0523
    )
,
  Atom N(
    coords = ( 0.01160, 0.57900, 0.93930 ),
    occ = 0.470,
    uiso = 0.0111
    )
,
  Atom N(
    coords = ( 0.23020, 0.65790, 0.44640 ),
    occ = 0.450,
    uiso = 0.0094
    )
,
  Atom N(
    coords = ( 0.25430, 0.71990, 0.90670 ),
    occ = 0.550,
    uiso = 0.0337
    )
,
  Atom N(
    coords = ( 0.06890, 0.56080, 0.20270 ),
    occ = 1.060,
    uiso = 0.0638
    )
,
  Atom N(
    coords = ( 0.16270, 0.43170, 0.38980 ),
    occ = 0.870,
    uiso = 0.0814
    )
,
  Atom N(
    coords = ( 0.11740, 0.51150, 0.62190 ),
    occ = 0.370,
    uiso = 0.0013
    )
,
  Atom N(
    coords = ( 0.14380, 0.75610, 0.93690 ),
    occ = 1.040,
    uiso = 0.0773
    )
,
  Atom N(
    coords = ( 0.16190, 0.55190, 0.06650 ),
    occ = 0.860,
    uiso = 0.0605
    )
,
  Atom N(
    coords = ( 0.21800, 0.65210, 0.49520 ),
    occ = 0.670,
    uiso = 0.0395
    )
,
  Atom N(
    coords = ( 0.03490, 0.51860, 0.23910 ),
    occ = 0.130,
    uiso = 0.0369
    )
,
  Atom N(
    coords = ( 0.03840, 0.56660, 0.24970 ),
    occ = 0.550,
    uiso = 0.0398
    )
,
  Atom N(
    coords = ( 0.19310, 0.55020, 0.70160 ),
    occ = 0.710,
    uiso = 0.0540
    )
,
  Atom N(
    coords = ( 0.31190, 0.64960, 0.19060 ),
    occ = 0.780,
    uiso = 0.0386
    )
,
  Atom N(
    coords = ( 0.14410, 0.41950, 0.67310 ),
    occ = 0.370,
    uiso = 0.0091
    )
,
  Atom N(
    coords = ( 0.17180, 0.77720, 0.98930 ),
    occ = 0.500,
    uiso = 0.0366
    )
,
  Atom N(
    coords = ( 0.04640, 0.46040, 0.67120 ),
    occ = 0.710,
    uiso = 0.0464
    )
,
  Atom N(
    coords = ( 0.24830, 0.57680, 0.10500 ),
    occ = 1.060,
    uiso = 0.0731
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 83: tstl_fast_beta_blip - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 1052.48)



    

  
LLGScore(value = 1053.05)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = beta)

  
Text(value = blip)





    

  

  
Text(value = beta)

  
Text(value = blip)





    OK
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 0.687)



  

  
VRMS(value = 0.826)







    

  

  

  
VRMS(value = 0.701)



  

  
VRMS(value = 0.879)







    element 0: element 1: element 0: 0.82627074684 outside tolerance (0.05) of 0.879291855988
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    OK
  




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solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1052 TFZ==30.1 PAK=0 LLG=1052 TFZ==30.1)



    

  
Text(value =  RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.2)



    element 0: 
 RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1052 TFZ==30.1 PAK=0 LLG=1052 TFZ==30.1
different from
 RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.2
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 5.014)

  
Bfactor(value = 10.121)





    

  

  
Bfactor(value = 4.764)

  
Bfactor(value = 7.293)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.78, 41.31, 183.92 ),
    translation = ( -0.49580, -0.15811, -0.28094 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.91, 81.03, 117.29 ),
    translation = ( -0.12382, 0.29339, -0.09236 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.92, 41.27, 183.88 ),
    translation = ( -0.49562, -0.15804, -0.28096 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.82, 80.93, 117.27 ),
    translation = ( -0.12349, 0.29361, -0.09239 )
    )

)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests



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ERROR: incorrect results

Test 84: tstl_fast_beta_blip - script


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 1052.48)



    

  
LLGScore(value = 1053.10)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    

  
CellAxis(value = 75.110)

  
CellAxis(value = 75.110)

  
CellAxis(value = 133.310)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 120.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1052 TFZ==30.1 PAK=0 LLG=1052 TFZ==30.1)



    

  
Text(value =  RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.2)



    element 0: 
 RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1052 TFZ==30.1 PAK=0 LLG=1052 TFZ==30.1
different from
 RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.2
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 5.014)

  
Bfactor(value = 10.121)





    

  

  
Bfactor(value = 4.764)

  
Bfactor(value = 7.293)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.78, 41.31, 183.92 ),
    translation = ( -0.49580, -0.15811, -0.28094 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.91, 81.03, 117.29 ),
    translation = ( -0.12382, 0.29339, -0.09236 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.92, 41.27, 183.88 ),
    translation = ( -0.49562, -0.15804, -0.28096 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.82, 80.93, 117.27 ),
    translation = ( -0.12349, 0.29361, -0.09239 )
    )

)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 0.687)



  

  
VRMS(value = 0.826)







    

  

  

  
VRMS(value = 0.700)



  

  
VRMS(value = 0.881)







    element 0: element 1: element 0: 0.82627074684 outside tolerance (0.05) of 0.881078884096
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = beta)

  
Text(value = blip)





    

  

  
Text(value = beta)

  
Text(value = blip)





    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
ERROR: incorrect results

Test 85: tstb_ep_p9 - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = -6.00)



    

  
ScatteringFactor(value = -6.00)



    OK
  

  

    F_ELEM
    

  
Text(value = SE)



    

  
Text(value = SE)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 4.84)



    

  
ScatteringFactor(value = 4.84)



    OK
  




Back to comparisons
ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 4339)
    Integer(value = 4339)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -1025.3)
    SAD_LLG(value = -1025.3)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 4)
    Integer(value = 4)
    OK
  

  

    ATOMS
    AtomSet(
  Atom SE(
    coords = ( -0.61286, 0.32007, 0.98731 ),
    occ = 1.479,
    uiso = 0.2716
    )
,
  Atom SE(
    coords = ( -0.70664, -0.16452, 1.08018 ),
    occ = 1.320,
    uiso = 0.3208
    )
,
  Atom SE(
    coords = ( -0.26213, 0.18533, 1.01649 ),
    occ = 1.281,
    uiso = 0.2600
    )
,
  Atom SE(
    coords = ( -0.02820, -0.75729, -0.10011 ),
    occ = 0.234,
    uiso = 0.1875
    )

)		
    AtomSet(
  Atom SE(
    coords = ( -0.61286, 0.32007, 0.98731 ),
    occ = 1.479,
    uiso = 0.2716
    )
,
  Atom SE(
    coords = ( -0.70664, -0.16452, 1.08018 ),
    occ = 1.320,
    uiso = 0.3208
    )
,
  Atom SE(
    coords = ( -0.26213, 0.18533, 1.01649 ),
    occ = 1.281,
    uiso = 0.2600
    )
,
  Atom SE(
    coords = ( -0.02820, -0.75729, -0.10011 ),
    occ = 0.234,
    uiso = 0.1875
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 86: tstb_ep_p9 - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = -6.00)



    

  
ScatteringFactor(value = -6.00)



    OK
  

  

    F_ELEM
    

  
Text(value = SE)



    

  
Text(value = SE)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 4.84)



    

  
ScatteringFactor(value = 4.84)



    OK
  




Back to comparisons
ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 4339)
    Integer(value = 4339)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -1025.3)
    SAD_LLG(value = -1025.2)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 4)
    Integer(value = 4)
    OK
  

  

    ATOMS
    AtomSet(
  Atom SE(
    coords = ( -0.61286, 0.32007, 0.98731 ),
    occ = 1.479,
    uiso = 0.2716
    )
,
  Atom SE(
    coords = ( -0.70664, -0.16452, 1.08018 ),
    occ = 1.320,
    uiso = 0.3208
    )
,
  Atom SE(
    coords = ( -0.26213, 0.18533, 1.01649 ),
    occ = 1.281,
    uiso = 0.2600
    )
,
  Atom SE(
    coords = ( -0.02820, -0.75729, -0.10011 ),
    occ = 0.234,
    uiso = 0.1875
    )

)		
    AtomSet(
  Atom SE(
    coords = ( 0.61290, -0.32010, -0.98730 ),
    occ = 1.480,
    uiso = 0.2717
    )
,
  Atom SE(
    coords = ( 0.70660, 0.16450, -1.08020 ),
    occ = 1.320,
    uiso = 0.3208
    )
,
  Atom SE(
    coords = ( 0.26210, -0.18530, -1.01650 ),
    occ = 1.280,
    uiso = 0.2599
    )
,
  Atom SE(
    coords = ( 0.02820, 0.75730, 0.10010 ),
    occ = 0.230,
    uiso = 0.1874
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 87: tst_rnp_no_bref_toxd - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 62.16)



    

  
LLGScore(value = 62.16)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = toxd)





    

  

  
Text(value = toxd)





    OK
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 1.194)

  
VRMS(value = 1.179)







    

  

  

  
VRMS(value = 1.194)

  
VRMS(value = 1.179)







    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)



    

  
Text(value =  RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.000)





    

  

  
Bfactor(value = 0.000)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.69, 22.45, 202.57 ),
    translation = ( 0.88160, 0.19857, 0.92893 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.69, 22.45, 202.57 ),
    translation = ( 0.88160, 0.19857, 0.92893 )
    )

)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 88: tst_rnp_no_bref_toxd - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



auto_pak_rnp_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_SCORES
    

  
LLGScore(value = 62.16)



    

  
LLGScore(value = 62.20)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.580)

  
CellAxis(value = 38.730)

  
CellAxis(value = 23.190)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
solutions



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_ANNOTATIONS
    

  
Text(value =  RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)



    

  
Text(value =  RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)



    OK
  

  

    SOLUTION_COUNT
    Integer(value = 1)
    Integer(value = 1)
    OK
  

  

    BFACTOR
    

  

  
Bfactor(value = 0.000)





    

  

  
Bfactor(value = 0.000)





    OK
  

  

    SOLUTIONS
    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.69, 22.45, 202.57 ),
    translation = ( 0.88160, 0.19857, 0.92893 )
    )

)



    

  
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.69, 22.45, 202.57 ),
    translation = ( 0.88160, 0.19857, 0.92893 )
    )

)



    OK
  




Back to comparisons
vrms_refinement



  

    Name
    Previous version
    This version
    Status
  

  

    VRMS_RMS
    

  

  

  
VRMS(value = 1.194)

  
VRMS(value = 1.179)







    

  

  

  
VRMS(value = 1.197)

  
VRMS(value = 1.180)







    OK
  

  

    VRMS_ENSEMBLE
    

  

  
Text(value = toxd)





    

  

  
Text(value = toxd)





    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 89: tst_frf_toxd - python


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



rotation_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_COUNT
    Integer(value = 7)
    Integer(value = 7)
    OK
  

  

    SOLUTION_ANNOTATION
    Text(value = )
    Text(value = )
    OK
  

  

    SOLUTIONS
    

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 146.01, 21.65, 198.31 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 126.73, 33.62, 238.43 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 133.14, 32.24, 213.46 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 73.35, 41.57, 130.79 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 117.43, 27.17, 228.17 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 68.77, 59.35, 222.29 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 110.76, 41.23, 217.22 )
  )



    

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 146.01, 21.65, 198.31 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 126.73, 33.62, 238.43 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 133.14, 32.24, 213.46 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 73.35, 41.57, 130.79 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 117.43, 27.17, 228.17 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 68.77, 59.35, 222.29 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 110.76, 41.23, 217.22 )
  )



    OK
  

  

    SOLUTION_SCORES
    

  
RFScore(value = 9.890)

  
RFScore(value = 7.757)

  
RFScore(value = 6.554)

  
RFScore(value = 6.542)

  
RFScore(value = 4.977)

  
RFScore(value = 1.954)

  
RFScore(value = 1.053)



    

  
RFScore(value = 9.890)

  
RFScore(value = 7.757)

  
RFScore(value = 6.554)

  
RFScore(value = 6.542)

  
RFScore(value = 4.977)

  
RFScore(value = 1.954)

  
RFScore(value = 1.053)



    OK
  

  

    SOLUTION_Z_SCORES
    

  
ZScore(value = 3.8836)

  
ZScore(value = 3.6734)

  
ZScore(value = 3.5548)

  
ZScore(value = 3.5536)

  
ZScore(value = 3.3994)

  
ZScore(value = 3.1014)

  
ZScore(value = 3.0125)



    

  
ZScore(value = 3.8836)

  
ZScore(value = 3.6734)

  
ZScore(value = 3.5548)

  
ZScore(value = 3.5536)

  
ZScore(value = 3.3994)

  
ZScore(value = 3.1014)

  
ZScore(value = 3.0125)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 90: tst_frf_toxd - script


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



rotation_function



  

    Name
    Previous version
    This version
    Status
  

  

    SOLUTION_COUNT
    Integer(value = 7)
    Integer(value = 7)
    OK
  

  

    SOLUTION_ANNOTATION
    Text(value = )
    Text(value = )
    OK
  

  

    SOLUTIONS
    

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 146.01, 21.65, 198.31 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 126.73, 33.62, 238.43 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 133.14, 32.24, 213.46 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 73.35, 41.57, 130.79 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 117.43, 27.17, 228.17 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 68.77, 59.35, 222.29 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 110.76, 41.23, 217.22 )
  )



    

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 146.01, 21.65, 198.31 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 126.73, 33.62, 238.43 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 133.14, 32.24, 213.47 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 73.35, 41.57, 130.79 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 117.43, 27.17, 228.17 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 68.77, 59.35, 222.29 )
  )

  
RotationPeak(
  ensemble = toxd,
  rotation = ( 110.76, 41.23, 217.22 )
  )



    OK
  

  

    SOLUTION_SCORES
    

  
RFScore(value = 9.890)

  
RFScore(value = 7.757)

  
RFScore(value = 6.554)

  
RFScore(value = 6.542)

  
RFScore(value = 4.977)

  
RFScore(value = 1.954)

  
RFScore(value = 1.053)



    

  
RFScore(value = 9.890)

  
RFScore(value = 7.760)

  
RFScore(value = 6.550)

  
RFScore(value = 6.540)

  
RFScore(value = 4.980)

  
RFScore(value = 1.950)

  
RFScore(value = 1.050)



    OK
  

  

    SOLUTION_Z_SCORES
    

  
ZScore(value = 3.8836)

  
ZScore(value = 3.6734)

  
ZScore(value = 3.5548)

  
ZScore(value = 3.5536)

  
ZScore(value = 3.3994)

  
ZScore(value = 3.1014)

  
ZScore(value = 3.0125)



    

  
ZScore(value = 3.8800)

  
ZScore(value = 3.6700)

  
ZScore(value = 3.5500)

  
ZScore(value = 3.5500)

  
ZScore(value = 3.4000)

  
ZScore(value = 3.1000)

  
ZScore(value = 3.0100)



    OK
  




Back to comparisons
symmetry_information



  

    Name
    Previous version
    This version
    Status
  

  

    UNIT_CELL
    

  
CellAxis(value = 73.582)

  
CellAxis(value = 38.733)

  
CellAxis(value = 23.189)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    

  
CellAxis(value = 73.580)

  
CellAxis(value = 38.730)

  
CellAxis(value = 23.190)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)

  
CellAngle(value = 90.00)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 91: tst_ep_partial_iod - python

ERROR

Jump to output, traceback or message


Output:


Temporary folder: /tmp/tmp9jXyBv
# Running test with phaser python interface using crash-safe mode #
Temporary folder contents:
/tmp/tmp9jXyBv:
	tmpztCGaZ.in.pickle
	tmpmwSxOI.out.pickle
Cleaning up temporary folder...done




Back to test
Full traceback:


Traceback (most recent call last):
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests
    resfilesuffix = params.suffix
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 68, in python_safe
    raise RuntimeError( "Error exit from process")
RuntimeError: Error exit from process




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ERROR: Error exit from process

Test 92: tst_ep_partial_iod - script


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = -0.58)



    

  
ScatteringFactor(value = -0.58)



    OK
  

  

    F_ELEM
    

  
Text(value = I)



    

  
Text(value = I)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 6.84)



    

  
ScatteringFactor(value = 6.84)



    OK
  




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ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 10038)
    Integer(value = 10038)
    OK
  




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ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -1411.0)
    SAD_LLG(value = -1411.0)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 17)
    Integer(value = 17)
    OK
  

  

    ATOMS
    AtomSet(
  Atom I(
    coords = ( 0.00647, 0.30358, 0.65021 ),
    occ = 0.695,
    uiso = 0.2977
    )
,
  Atom I(
    coords = ( 0.15715, 0.15715, 0.50000 ),
    occ = 0.647,
    uiso = 0.2800
    )
,
  Atom I(
    coords = ( 0.09206, 0.13122, 0.39663 ),
    occ = 0.475,
    uiso = 0.2588
    )
,
  Atom I(
    coords = ( -0.10196, 0.39101, 0.27993 ),
    occ = 0.277,
    uiso = 0.2288
    )
,
  Atom I(
    coords = ( -0.04009, 0.07863, -0.08073 ),
    occ = 0.357,
    uiso = 0.3621
    )
,
  Atom I(
    coords = ( 0.04183, 0.26094, -0.17370 ),
    occ = 0.416,
    uiso = 0.3748
    )
,
  Atom I(
    coords = ( 0.14866, 0.37361, 0.43286 ),
    occ = 0.276,
    uiso = 0.2888
    )
,
  Atom I(
    coords = ( 0.13353, 0.45935, 0.36526 ),
    occ = 0.374,
    uiso = 0.3288
    )
,
  Atom I(
    coords = ( -0.14293, 0.20037, 0.65600 ),
    occ = 0.183,
    uiso = 0.3199
    )
,
  Atom I(
    coords = ( -0.14746, 0.13838, -0.13291 ),
    occ = 0.148,
    uiso = 0.2756
    )
,
  Atom I(
    coords = ( -0.12024, 0.24446, 0.41384 ),
    occ = 0.140,
    uiso = 0.2282
    )
,
  Atom I(
    coords = ( -0.04238, 0.30684, -0.01719 ),
    occ = 0.159,
    uiso = 0.3197
    )
,
  Atom I(
    coords = ( 0.13115, 0.16942, 0.15366 ),
    occ = 0.102,
    uiso = 0.2343
    )
,
  Atom I(
    coords = ( 0.03658, 0.38795, 0.72499 ),
    occ = 0.123,
    uiso = 0.2982
    )
,
  Atom I(
    coords = ( 0.06891, 0.17172, -0.01956 ),
    occ = 0.111,
    uiso = 0.2641
    )
,
  Atom I(
    coords = ( 0.03442, 0.47654, 0.53419 ),
    occ = 0.127,
    uiso = 0.3221
    )
,
  Atom I(
    coords = ( 0.07260, 0.11641, 0.06771 ),
    occ = 0.096,
    uiso = 0.2509
    )

)		
    AtomSet(
  Atom I(
    coords = ( 0.00650, 0.30360, 0.65020 ),
    occ = 0.690,
    uiso = 0.2976
    )
,
  Atom I(
    coords = ( 0.15710, 0.15710, 0.50000 ),
    occ = 0.650,
    uiso = 0.2799
    )
,
  Atom I(
    coords = ( 0.09210, 0.13120, 0.39660 ),
    occ = 0.470,
    uiso = 0.2587
    )
,
  Atom I(
    coords = ( -0.10200, 0.39100, 0.27990 ),
    occ = 0.280,
    uiso = 0.2287
    )
,
  Atom I(
    coords = ( -0.04010, 0.07860, -0.08070 ),
    occ = 0.360,
    uiso = 0.3621
    )
,
  Atom I(
    coords = ( 0.04180, 0.26090, -0.17370 ),
    occ = 0.420,
    uiso = 0.3748
    )
,
  Atom I(
    coords = ( 0.14870, 0.37360, 0.43290 ),
    occ = 0.280,
    uiso = 0.2888
    )
,
  Atom I(
    coords = ( 0.13350, 0.45930, 0.36530 ),
    occ = 0.370,
    uiso = 0.3288
    )
,
  Atom I(
    coords = ( -0.14290, 0.20040, 0.65600 ),
    occ = 0.180,
    uiso = 0.3199
    )
,
  Atom I(
    coords = ( -0.14750, 0.13840, -0.13290 ),
    occ = 0.150,
    uiso = 0.2756
    )
,
  Atom I(
    coords = ( -0.12020, 0.24450, 0.41380 ),
    occ = 0.140,
    uiso = 0.2282
    )
,
  Atom I(
    coords = ( -0.04240, 0.30680, -0.01720 ),
    occ = 0.160,
    uiso = 0.3197
    )
,
  Atom I(
    coords = ( 0.13120, 0.16940, 0.15370 ),
    occ = 0.100,
    uiso = 0.2343
    )
,
  Atom I(
    coords = ( 0.03660, 0.38800, 0.72500 ),
    occ = 0.120,
    uiso = 0.2981
    )
,
  Atom I(
    coords = ( 0.06890, 0.17170, -0.01960 ),
    occ = 0.110,
    uiso = 0.2641
    )
,
  Atom I(
    coords = ( 0.03440, 0.47650, 0.53420 ),
    occ = 0.130,
    uiso = 0.3221
    )
,
  Atom I(
    coords = ( 0.07260, 0.11640, 0.06770 ),
    occ = 0.100,
    uiso = 0.2509
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 93: tstb_ep_apt_br - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = -7.00)



    

  
ScatteringFactor(value = -7.00)



    OK
  

  

    F_ELEM
    

  
Text(value = BR)



    

  
Text(value = BR)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 3.83)



    

  
ScatteringFactor(value = 3.83)



    OK
  




Back to comparisons
ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 17071)
    Integer(value = 17071)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -1785.2)
    SAD_LLG(value = -1785.2)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 32)
    Integer(value = 32)
    OK
  

  

    ATOMS
    AtomSet(
  Atom BR(
    coords = ( 0.07344, 0.00013, 0.11700 ),
    occ = 1.112,
    uiso = 0.1126
    )
,
  Atom BR(
    coords = ( 0.32887, 0.10107, 0.37326 ),
    occ = 1.049,
    uiso = 0.0931
    )
,
  Atom BR(
    coords = ( 0.04493, 0.73904, 0.33500 ),
    occ = 0.862,
    uiso = 0.1300
    )
,
  Atom BR(
    coords = ( 0.22629, 0.36041, 0.49863 ),
    occ = 0.820,
    uiso = 0.1573
    )
,
  Atom BR(
    coords = ( 0.18163, 0.68051, 0.17150 ),
    occ = 0.825,
    uiso = 0.2195
    )
,
  Atom BR(
    coords = ( 0.19429, 0.39204, 0.04655 ),
    occ = 0.479,
    uiso = 0.0635
    )
,
  Atom BR(
    coords = ( 0.38817, 0.41948, 0.36540 ),
    occ = 0.737,
    uiso = 0.2053
    )
,
  Atom BR(
    coords = ( 0.13875, 0.05609, 0.12311 ),
    occ = 0.628,
    uiso = 0.1562
    )
,
  Atom BR(
    coords = ( 0.50113, 0.70780, 0.35992 ),
    occ = 0.580,
    uiso = 0.1745
    )
,
  Atom BR(
    coords = ( 0.32054, 0.98717, 0.71909 ),
    occ = 0.367,
    uiso = 0.1598
    )
,
  Atom BR(
    coords = ( 0.32417, 0.04285, 0.30956 ),
    occ = 0.532,
    uiso = 0.1005
    )
,
  Atom BR(
    coords = ( 0.45394, 0.07144, 0.87581 ),
    occ = 0.509,
    uiso = 0.1478
    )
,
  Atom BR(
    coords = ( 0.43981, 0.79879, 0.00767 ),
    occ = 0.432,
    uiso = 0.1383
    )
,
  Atom BR(
    coords = ( -0.42530, -0.97215, -0.00341 ),
    occ = 0.406,
    uiso = 0.1060
    )
,
  Atom BR(
    coords = ( -0.10598, -0.83713, -0.78046 ),
    occ = 0.381,
    uiso = 0.1769
    )
,
  Atom BR(
    coords = ( -0.26917, -0.88741, -0.87121 ),
    occ = 0.361,
    uiso = 0.0957
    )
,
  Atom BR(
    coords = ( -0.47261, -0.09681, -0.00320 ),
    occ = 0.382,
    uiso = 0.1439
    )
,
  Atom BR(
    coords = ( -0.22513, -0.56172, -0.55369 ),
    occ = 0.314,
    uiso = 0.1389
    )
,
  Atom BR(
    coords = ( -0.38259, -0.69678, -0.45095 ),
    occ = 0.282,
    uiso = 0.0858
    )
,
  Atom BR(
    coords = ( -0.45785, -0.30362, -0.91889 ),
    occ = 0.267,
    uiso = 0.1114
    )
,
  Atom BR(
    coords = ( -0.34239, -0.78218, -0.46340 ),
    occ = 0.272,
    uiso = 0.1499
    )
,
  Atom BR(
    coords = ( -0.39703, -0.60052, -0.80561 ),
    occ = 0.273,
    uiso = 0.1341
    )
,
  Atom BR(
    coords = ( -0.33415, -0.46106, -0.75117 ),
    occ = 0.238,
    uiso = 0.1112
    )
,
  Atom BR(
    coords = ( -0.39565, -0.97461, -0.73071 ),
    occ = 0.231,
    uiso = 0.1156
    )
,
  Atom BR(
    coords = ( -0.50026, -0.13990, -0.98706 ),
    occ = 0.177,
    uiso = 0.0626
    )
,
  Atom BR(
    coords = ( -0.22858, -0.09726, -0.66829 ),
    occ = 0.226,
    uiso = 0.1230
    )
,
  Atom BR(
    coords = ( -0.07595, -0.67708, -0.31818 ),
    occ = 0.221,
    uiso = 0.1290
    )
,
  Atom BR(
    coords = ( -0.40128, -0.46439, -0.16781 ),
    occ = 0.221,
    uiso = 0.1476
    )
,
  Atom BR(
    coords = ( -0.19228, -0.10247, -0.07821 ),
    occ = 0.310,
    uiso = 0.0856
    )
,
  Atom BR(
    coords = ( -0.47085, -0.92646, -0.43758 ),
    occ = 0.205,
    uiso = 0.1316
    )
,
  Atom BR(
    coords = ( -0.17814, -0.42473, -0.84250 ),
    occ = 0.192,
    uiso = 0.1014
    )
,
  Atom BR(
    coords = ( -0.39844, -0.69891, -0.38757 ),
    occ = 0.202,
    uiso = 0.1375
    )

)		
    AtomSet(
  Atom BR(
    coords = ( 0.07344, 0.00013, 0.11700 ),
    occ = 1.112,
    uiso = 0.1126
    )
,
  Atom BR(
    coords = ( 0.32887, 0.10107, 0.37326 ),
    occ = 1.049,
    uiso = 0.0931
    )
,
  Atom BR(
    coords = ( 0.04493, 0.73904, 0.33500 ),
    occ = 0.862,
    uiso = 0.1300
    )
,
  Atom BR(
    coords = ( 0.22629, 0.36041, 0.49863 ),
    occ = 0.820,
    uiso = 0.1573
    )
,
  Atom BR(
    coords = ( 0.18163, 0.68051, 0.17150 ),
    occ = 0.825,
    uiso = 0.2195
    )
,
  Atom BR(
    coords = ( 0.19429, 0.39204, 0.04655 ),
    occ = 0.479,
    uiso = 0.0635
    )
,
  Atom BR(
    coords = ( 0.38817, 0.41948, 0.36540 ),
    occ = 0.737,
    uiso = 0.2053
    )
,
  Atom BR(
    coords = ( 0.13875, 0.05609, 0.12311 ),
    occ = 0.628,
    uiso = 0.1562
    )
,
  Atom BR(
    coords = ( 0.50113, 0.70780, 0.35992 ),
    occ = 0.580,
    uiso = 0.1745
    )
,
  Atom BR(
    coords = ( 0.32054, 0.98717, 0.71909 ),
    occ = 0.367,
    uiso = 0.1598
    )
,
  Atom BR(
    coords = ( 0.32417, 0.04285, 0.30956 ),
    occ = 0.532,
    uiso = 0.1005
    )
,
  Atom BR(
    coords = ( 0.45394, 0.07144, 0.87581 ),
    occ = 0.509,
    uiso = 0.1478
    )
,
  Atom BR(
    coords = ( 0.43981, 0.79879, 0.00767 ),
    occ = 0.432,
    uiso = 0.1383
    )
,
  Atom BR(
    coords = ( -0.42530, -0.97215, -0.00341 ),
    occ = 0.406,
    uiso = 0.1060
    )
,
  Atom BR(
    coords = ( -0.10598, -0.83713, -0.78046 ),
    occ = 0.381,
    uiso = 0.1769
    )
,
  Atom BR(
    coords = ( -0.26917, -0.88741, -0.87121 ),
    occ = 0.361,
    uiso = 0.0957
    )
,
  Atom BR(
    coords = ( -0.47261, -0.09681, -0.00320 ),
    occ = 0.382,
    uiso = 0.1439
    )
,
  Atom BR(
    coords = ( -0.22513, -0.56172, -0.55369 ),
    occ = 0.314,
    uiso = 0.1389
    )
,
  Atom BR(
    coords = ( -0.38259, -0.69678, -0.45095 ),
    occ = 0.282,
    uiso = 0.0858
    )
,
  Atom BR(
    coords = ( -0.45785, -0.30362, -0.91889 ),
    occ = 0.267,
    uiso = 0.1114
    )
,
  Atom BR(
    coords = ( -0.34239, -0.78218, -0.46340 ),
    occ = 0.272,
    uiso = 0.1499
    )
,
  Atom BR(
    coords = ( -0.39703, -0.60052, -0.80561 ),
    occ = 0.273,
    uiso = 0.1341
    )
,
  Atom BR(
    coords = ( -0.33415, -0.46106, -0.75117 ),
    occ = 0.238,
    uiso = 0.1112
    )
,
  Atom BR(
    coords = ( -0.39565, -0.97461, -0.73071 ),
    occ = 0.231,
    uiso = 0.1156
    )
,
  Atom BR(
    coords = ( -0.50026, -0.13990, -0.98706 ),
    occ = 0.177,
    uiso = 0.0626
    )
,
  Atom BR(
    coords = ( -0.22858, -0.09726, -0.66829 ),
    occ = 0.226,
    uiso = 0.1230
    )
,
  Atom BR(
    coords = ( -0.07595, -0.67708, -0.31818 ),
    occ = 0.221,
    uiso = 0.1290
    )
,
  Atom BR(
    coords = ( -0.40128, -0.46439, -0.16781 ),
    occ = 0.221,
    uiso = 0.1476
    )
,
  Atom BR(
    coords = ( -0.19228, -0.10247, -0.07821 ),
    occ = 0.310,
    uiso = 0.0856
    )
,
  Atom BR(
    coords = ( -0.47085, -0.92646, -0.43758 ),
    occ = 0.205,
    uiso = 0.1316
    )
,
  Atom BR(
    coords = ( -0.17814, -0.42473, -0.84250 ),
    occ = 0.192,
    uiso = 0.1014
    )
,
  Atom BR(
    coords = ( -0.39844, -0.69891, -0.38757 ),
    occ = 0.202,
    uiso = 0.1375
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 94: tstb_ep_apt_br - script


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = -7.00)



    

  
ScatteringFactor(value = -7.00)



    OK
  

  

    F_ELEM
    

  
Text(value = BR)



    

  
Text(value = BR)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 3.83)



    

  
ScatteringFactor(value = 3.83)



    OK
  




Back to comparisons
ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 17071)
    Integer(value = 17071)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -1785.2)
    SAD_LLG(value = -1785.2)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 32)
    Integer(value = 32)
    OK
  

  

    ATOMS
    AtomSet(
  Atom BR(
    coords = ( 0.07344, 0.00013, 0.11700 ),
    occ = 1.112,
    uiso = 0.1126
    )
,
  Atom BR(
    coords = ( 0.32887, 0.10107, 0.37326 ),
    occ = 1.049,
    uiso = 0.0931
    )
,
  Atom BR(
    coords = ( 0.04493, 0.73904, 0.33500 ),
    occ = 0.862,
    uiso = 0.1300
    )
,
  Atom BR(
    coords = ( 0.22629, 0.36041, 0.49863 ),
    occ = 0.820,
    uiso = 0.1573
    )
,
  Atom BR(
    coords = ( 0.18163, 0.68051, 0.17150 ),
    occ = 0.825,
    uiso = 0.2195
    )
,
  Atom BR(
    coords = ( 0.19429, 0.39204, 0.04655 ),
    occ = 0.479,
    uiso = 0.0635
    )
,
  Atom BR(
    coords = ( 0.38817, 0.41948, 0.36540 ),
    occ = 0.737,
    uiso = 0.2053
    )
,
  Atom BR(
    coords = ( 0.13875, 0.05609, 0.12311 ),
    occ = 0.628,
    uiso = 0.1562
    )
,
  Atom BR(
    coords = ( 0.50113, 0.70780, 0.35992 ),
    occ = 0.580,
    uiso = 0.1745
    )
,
  Atom BR(
    coords = ( 0.32054, 0.98717, 0.71909 ),
    occ = 0.367,
    uiso = 0.1598
    )
,
  Atom BR(
    coords = ( 0.32417, 0.04285, 0.30956 ),
    occ = 0.532,
    uiso = 0.1005
    )
,
  Atom BR(
    coords = ( 0.45394, 0.07144, 0.87581 ),
    occ = 0.509,
    uiso = 0.1478
    )
,
  Atom BR(
    coords = ( 0.43981, 0.79879, 0.00767 ),
    occ = 0.432,
    uiso = 0.1383
    )
,
  Atom BR(
    coords = ( -0.42530, -0.97215, -0.00341 ),
    occ = 0.406,
    uiso = 0.1060
    )
,
  Atom BR(
    coords = ( -0.10598, -0.83713, -0.78046 ),
    occ = 0.381,
    uiso = 0.1769
    )
,
  Atom BR(
    coords = ( -0.26917, -0.88741, -0.87121 ),
    occ = 0.361,
    uiso = 0.0957
    )
,
  Atom BR(
    coords = ( -0.47261, -0.09681, -0.00320 ),
    occ = 0.382,
    uiso = 0.1439
    )
,
  Atom BR(
    coords = ( -0.22513, -0.56172, -0.55369 ),
    occ = 0.314,
    uiso = 0.1389
    )
,
  Atom BR(
    coords = ( -0.38259, -0.69678, -0.45095 ),
    occ = 0.282,
    uiso = 0.0858
    )
,
  Atom BR(
    coords = ( -0.45785, -0.30362, -0.91889 ),
    occ = 0.267,
    uiso = 0.1114
    )
,
  Atom BR(
    coords = ( -0.34239, -0.78218, -0.46340 ),
    occ = 0.272,
    uiso = 0.1499
    )
,
  Atom BR(
    coords = ( -0.39703, -0.60052, -0.80561 ),
    occ = 0.273,
    uiso = 0.1341
    )
,
  Atom BR(
    coords = ( -0.33415, -0.46106, -0.75117 ),
    occ = 0.238,
    uiso = 0.1112
    )
,
  Atom BR(
    coords = ( -0.39565, -0.97461, -0.73071 ),
    occ = 0.231,
    uiso = 0.1156
    )
,
  Atom BR(
    coords = ( -0.50026, -0.13990, -0.98706 ),
    occ = 0.177,
    uiso = 0.0626
    )
,
  Atom BR(
    coords = ( -0.22858, -0.09726, -0.66829 ),
    occ = 0.226,
    uiso = 0.1230
    )
,
  Atom BR(
    coords = ( -0.07595, -0.67708, -0.31818 ),
    occ = 0.221,
    uiso = 0.1290
    )
,
  Atom BR(
    coords = ( -0.40128, -0.46439, -0.16781 ),
    occ = 0.221,
    uiso = 0.1476
    )
,
  Atom BR(
    coords = ( -0.19228, -0.10247, -0.07821 ),
    occ = 0.310,
    uiso = 0.0856
    )
,
  Atom BR(
    coords = ( -0.47085, -0.92646, -0.43758 ),
    occ = 0.205,
    uiso = 0.1316
    )
,
  Atom BR(
    coords = ( -0.17814, -0.42473, -0.84250 ),
    occ = 0.192,
    uiso = 0.1014
    )
,
  Atom BR(
    coords = ( -0.39844, -0.69891, -0.38757 ),
    occ = 0.202,
    uiso = 0.1375
    )

)		
    AtomSet(
  Atom BR(
    coords = ( -0.07340, -0.00010, -0.11700 ),
    occ = 1.110,
    uiso = 0.1126
    )
,
  Atom BR(
    coords = ( -0.32890, -0.10110, -0.37330 ),
    occ = 1.050,
    uiso = 0.0931
    )
,
  Atom BR(
    coords = ( -0.04490, -0.73900, -0.33500 ),
    occ = 0.860,
    uiso = 0.1301
    )
,
  Atom BR(
    coords = ( -0.22630, -0.36040, -0.49860 ),
    occ = 0.820,
    uiso = 0.1573
    )
,
  Atom BR(
    coords = ( -0.18160, -0.68050, -0.17150 ),
    occ = 0.830,
    uiso = 0.2195
    )
,
  Atom BR(
    coords = ( -0.19430, -0.39200, -0.04660 ),
    occ = 0.480,
    uiso = 0.0635
    )
,
  Atom BR(
    coords = ( -0.38820, -0.41950, -0.36540 ),
    occ = 0.740,
    uiso = 0.2053
    )
,
  Atom BR(
    coords = ( -0.13880, -0.05610, -0.12310 ),
    occ = 0.630,
    uiso = 0.1562
    )
,
  Atom BR(
    coords = ( -0.50110, -0.70780, -0.35990 ),
    occ = 0.580,
    uiso = 0.1745
    )
,
  Atom BR(
    coords = ( -0.32050, -0.98720, -0.71910 ),
    occ = 0.370,
    uiso = 0.1598
    )
,
  Atom BR(
    coords = ( -0.32420, -0.04290, -0.30960 ),
    occ = 0.530,
    uiso = 0.1006
    )
,
  Atom BR(
    coords = ( -0.45390, -0.07140, -0.87580 ),
    occ = 0.510,
    uiso = 0.1478
    )
,
  Atom BR(
    coords = ( -0.43980, -0.79880, -0.00770 ),
    occ = 0.430,
    uiso = 0.1383
    )
,
  Atom BR(
    coords = ( 0.42530, 0.97220, 0.00340 ),
    occ = 0.410,
    uiso = 0.1060
    )
,
  Atom BR(
    coords = ( 0.10600, 0.83710, 0.78050 ),
    occ = 0.380,
    uiso = 0.1768
    )
,
  Atom BR(
    coords = ( 0.26920, 0.88740, 0.87120 ),
    occ = 0.360,
    uiso = 0.0957
    )
,
  Atom BR(
    coords = ( 0.47260, 0.09680, 0.00320 ),
    occ = 0.380,
    uiso = 0.1439
    )
,
  Atom BR(
    coords = ( 0.22510, 0.56170, 0.55370 ),
    occ = 0.310,
    uiso = 0.1389
    )
,
  Atom BR(
    coords = ( 0.38260, 0.69680, 0.45090 ),
    occ = 0.280,
    uiso = 0.0859
    )
,
  Atom BR(
    coords = ( 0.45780, 0.30360, 0.91890 ),
    occ = 0.270,
    uiso = 0.1115
    )
,
  Atom BR(
    coords = ( 0.34240, 0.78220, 0.46340 ),
    occ = 0.270,
    uiso = 0.1500
    )
,
  Atom BR(
    coords = ( 0.39700, 0.60050, 0.80560 ),
    occ = 0.270,
    uiso = 0.1341
    )
,
  Atom BR(
    coords = ( 0.33410, 0.46110, 0.75120 ),
    occ = 0.240,
    uiso = 0.1112
    )
,
  Atom BR(
    coords = ( 0.39570, 0.97460, 0.73070 ),
    occ = 0.230,
    uiso = 0.1156
    )
,
  Atom BR(
    coords = ( 0.50030, 0.13990, 0.98710 ),
    occ = 0.180,
    uiso = 0.0626
    )
,
  Atom BR(
    coords = ( 0.22860, 0.09730, 0.66830 ),
    occ = 0.230,
    uiso = 0.1230
    )
,
  Atom BR(
    coords = ( 0.07590, 0.67710, 0.31820 ),
    occ = 0.220,
    uiso = 0.1289
    )
,
  Atom BR(
    coords = ( 0.40130, 0.46440, 0.16780 ),
    occ = 0.220,
    uiso = 0.1475
    )
,
  Atom BR(
    coords = ( 0.19230, 0.10250, 0.07820 ),
    occ = 0.310,
    uiso = 0.0856
    )
,
  Atom BR(
    coords = ( 0.47090, 0.92650, 0.43760 ),
    occ = 0.200,
    uiso = 0.1316
    )
,
  Atom BR(
    coords = ( 0.17810, 0.42470, 0.84250 ),
    occ = 0.190,
    uiso = 0.1014
    )
,
  Atom BR(
    coords = ( 0.39840, 0.69890, 0.38760 ),
    occ = 0.200,
    uiso = 0.1375
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 95: tstb_ep_ssadins - python


Jump to output, comparison, summary or Overview of tests


Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = 0.32)



    

  
ScatteringFactor(value = 0.32)



    OK
  

  

    F_ELEM
    

  
Text(value = S)



    

  
Text(value = S)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 0.56)



    

  
ScatteringFactor(value = 0.56)



    OK
  




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ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 3632)
    Integer(value = 3632)
    OK
  




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ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -452.8)
    SAD_LLG(value = -452.8)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 6)
    Integer(value = 6)
    OK
  

  

    ATOMS
    AtomSet(
  Atom S(
    coords = ( 0.27265, 0.42161, 0.67679 ),
    occ = 1.091,
    uiso = 0.2065
    )
,
  Atom S(
    coords = ( 0.31113, 0.61551, 0.38921 ),
    occ = 0.951,
    uiso = 0.2140
    )
,
  Atom S(
    coords = ( 0.24203, 0.51986, 0.58433 ),
    occ = 1.153,
    uiso = 0.2937
    )
,
  Atom S(
    coords = ( 0.00116, 0.41718, 0.72398 ),
    occ = 1.040,
    uiso = 0.3076
    )
,
  Atom S(
    coords = ( 0.10208, 0.11039, 0.66420 ),
    occ = 0.891,
    uiso = 0.2680
    )
,
  Atom S(
    coords = ( 0.09258, 0.33867, 0.78777 ),
    occ = 1.093,
    uiso = 0.2824
    )

)		
    AtomSet(
  Atom S(
    coords = ( 0.27265, 0.42161, 0.67679 ),
    occ = 1.091,
    uiso = 0.2065
    )
,
  Atom S(
    coords = ( 0.31113, 0.61551, 0.38921 ),
    occ = 0.951,
    uiso = 0.2140
    )
,
  Atom S(
    coords = ( 0.24203, 0.51986, 0.58433 ),
    occ = 1.153,
    uiso = 0.2937
    )
,
  Atom S(
    coords = ( 0.00116, 0.41718, 0.72398 ),
    occ = 1.040,
    uiso = 0.3076
    )
,
  Atom S(
    coords = ( 0.10208, 0.11039, 0.66420 ),
    occ = 0.891,
    uiso = 0.2680
    )
,
  Atom S(
    coords = ( 0.09258, 0.33867, 0.78777 ),
    occ = 1.093,
    uiso = 0.2824
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



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OK

Test 96: tstb_ep_ssadins - script


Jump to output, comparison, summary or Overview of tests


Output:






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Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = 0.32)



    

  
ScatteringFactor(value = 0.32)



    OK
  

  

    F_ELEM
    

  
Text(value = S)



    

  
Text(value = S)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 0.56)



    

  
ScatteringFactor(value = 0.56)



    OK
  




Back to comparisons
ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 3632)
    Integer(value = 3632)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -452.8)
    SAD_LLG(value = -452.8)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 6)
    Integer(value = 6)
    OK
  

  

    ATOMS
    AtomSet(
  Atom S(
    coords = ( 0.27265, 0.42161, 0.67679 ),
    occ = 1.091,
    uiso = 0.2065
    )
,
  Atom S(
    coords = ( 0.31113, 0.61551, 0.38921 ),
    occ = 0.951,
    uiso = 0.2140
    )
,
  Atom S(
    coords = ( 0.24203, 0.51986, 0.58433 ),
    occ = 1.153,
    uiso = 0.2937
    )
,
  Atom S(
    coords = ( 0.00116, 0.41718, 0.72398 ),
    occ = 1.040,
    uiso = 0.3076
    )
,
  Atom S(
    coords = ( 0.10208, 0.11039, 0.66420 ),
    occ = 0.891,
    uiso = 0.2680
    )
,
  Atom S(
    coords = ( 0.09258, 0.33867, 0.78777 ),
    occ = 1.093,
    uiso = 0.2824
    )

)		
    AtomSet(
  Atom S(
    coords = ( 0.27270, 0.42160, 0.67680 ),
    occ = 1.090,
    uiso = 0.2066
    )
,
  Atom S(
    coords = ( 0.31110, 0.61550, 0.38920 ),
    occ = 0.950,
    uiso = 0.2139
    )
,
  Atom S(
    coords = ( 0.24200, 0.51990, 0.58430 ),
    occ = 1.150,
    uiso = 0.2937
    )
,
  Atom S(
    coords = ( 0.00120, 0.41720, 0.72400 ),
    occ = 1.040,
    uiso = 0.3075
    )
,
  Atom S(
    coords = ( 0.10210, 0.11040, 0.66420 ),
    occ = 0.890,
    uiso = 0.2680
    )
,
  Atom S(
    coords = ( 0.09260, 0.33870, 0.78780 ),
    occ = 1.090,
    uiso = 0.2824
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



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OK

Test 97: tst_prune_nagt - python


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Output:






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Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



pruning_fraction



  

    Name
    Previous version
    This version
    Status
  

  

    PRUNE_FILE
    Text(value = PHASER.1.pdb)
    Text(value = PHASER.1.pdb)
    OK
  

  

    PRUNE_FRACTION
    PruneFraction(value = 0.698)
    PruneFraction(value = 0.698)
    OK
  




Back to comparisons
pruning_scores



  

    Name
    Previous version
    This version
    Status
  

  

    PRUNING_SCORE
    

  
LLGScore(value = 88.74)



    

  
LLGScore(value = 88.74)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 98: tst_prune_nagt - script


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



pruning_fraction



  

    Name
    Previous version
    This version
    Status
  

  

    PRUNE_FILE
    Text(value = PHASER.1.pdb)
    Text(value = PHASER.1.pdb)
    OK
  

  

    PRUNE_FRACTION
    PruneFraction(value = 0.698)
    PruneFraction(value = 0.698)
    OK
  




Back to comparisons
pruning_scores



  

    Name
    Previous version
    This version
    Status
  

  

    PRUNING_SCORE
    

  
LLGScore(value = 88.74)



    

  
LLGScore(value = 88.70)



    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK

Test 99: tstb_ep_rusti_cu_s - python

ERROR

Jump to output, traceback or message


Output:


Temporary folder: /tmp/tmpM7ANum
# Running test with phaser python interface using crash-safe mode #
Temporary folder contents:
/tmp/tmpM7ANum:
	tmpFIShJf.out.pickle
	tmpdlupb6.in.pickle
Cleaning up temporary folder...done




Back to test
Full traceback:


Traceback (most recent call last):
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests
    resfilesuffix = params.suffix
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test
    resfilesuffix = resfilesuffix,
  File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 68, in python_safe
    raise RuntimeError( "Error exit from process")
RuntimeError: Error exit from process




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ERROR: Error exit from process

Test 100: tstb_ep_rusti_cu_s - script


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Output:






Back to test
Comparison:


Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
Sections:



sad_specific_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    F_PRIME
    

  
ScatteringFactor(value = 0.29)

  
ScatteringFactor(value = -9.09)



    

  
ScatteringFactor(value = 0.29)

  
ScatteringFactor(value = -9.09)



    OK
  

  

    F_ELEM
    

  
Text(value = S)

  
Text(value = CU)



    

  
Text(value = S)

  
Text(value = CU)



    OK
  

  

    F_DOUBLEPRIME
    

  
ScatteringFactor(value = 0.45)

  
ScatteringFactor(value = 3.24)



    

  
ScatteringFactor(value = 0.45)

  
ScatteringFactor(value = 3.24)



    OK
  




Back to comparisons
ep_dataset_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    MILLER_SIZE
    Integer(value = 7898)
    Integer(value = 7898)
    OK
  




Back to comparisons
ep_phasing_statistics



  

    Name
    Previous version
    This version
    Status
  

  

    LLG
    SAD_LLG(value = -716.8)
    SAD_LLG(value = -716.8)
    OK
  

  

    ATOMS_COUNT
    Integer(value = 5)
    Integer(value = 5)
    OK
  

  

    ATOMS
    AtomSet(
  Atom CU(
    coords = ( 0.15015, 0.24921, 0.42657 ),
    occ = 1.254,
    uiso = -1.0000
    )
,
  Atom S(
    coords = ( 0.16006, 0.21788, 0.37610 ),
    occ = 1.384,
    uiso = 0.1244
    )
,
  Atom S(
    coords = ( 0.08091, 0.26629, 0.42175 ),
    occ = 1.142,
    uiso = 0.1433
    )
,
  Atom S(
    coords = ( 0.44874, 0.74941, 0.27430 ),
    occ = 0.603,
    uiso = 0.1466
    )
,
  Atom S(
    coords = ( 0.13427, 0.75164, -0.00233 ),
    occ = 0.621,
    uiso = 0.1679
    )

)		
    AtomSet(
  Atom CU(
    coords = ( 0.15020, 0.24920, 0.42660 ),
    occ = 1.250,
    uiso = -1.0000
    )
,
  Atom S(
    coords = ( 0.16010, 0.21790, 0.37610 ),
    occ = 1.380,
    uiso = 0.1244
    )
,
  Atom S(
    coords = ( 0.08090, 0.26630, 0.42180 ),
    occ = 1.140,
    uiso = 0.1434
    )
,
  Atom S(
    coords = ( 0.44870, 0.74940, 0.27430 ),
    occ = 0.600,
    uiso = 0.1467
    )
,
  Atom S(
    coords = ( 0.13430, 0.75160, -0.00230 ),
    occ = 0.620,
    uiso = 0.1679
    )

)		
    OK
  




Back to comparisons
Back to test
Summary:


--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests



Back to test
OK