testing with greg testing with greg currently we are here: /lmb/home/pemsley/autobuild/building/lg19.lmb.internal_2017-03-24__T15_54_49/test-tar/coot-Linux-x86_64-scientific-linux-6.7-gtk2-python Fri Mar 24 16:25:49 GMT 2017 WARNING:: ccp4 setup file setup-ccp4 does not exist. /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/bin/coot --no-graphics --script command-line-greg.scm INFO:: Using Standard CCP4 Refmac dictionary from CLIBD_MON: /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/ INFO:: Reading coordinate file: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/standard-residues.pdb PDB file /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/standard-residues.pdb has been read. Spacegroup: P 1 initalize graphics molecules...done. (filter-fileselection-filenames-state) (get-active-map-drag-flag) (use-graphics-interface-state) INFO:: coot.py imported Running python script /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/lib/python2.7/site-packages/coot/coot_load_modules.py Good Afternoon Paul, Welcome to Coot version 0.8.8 (set-display-intro-string "Good Afternoon Paul, Welcome to Coot version 0.8.8") (use-graphics-interface-state) Running python script /lmb/home/pemsley/.coot-preferences/contact_dots.py name 'coot_menubar_menu' is not defined Running python script /lmb/home/pemsley/.coot-preferences/coot_probe_dots.py Running python script /lmb/home/pemsley/.coot-preferences/pepflip-new.py (filter-fileselection-filenames-state) (get-active-map-drag-flag) (use-graphics-interface-state) (set-display-intro-string "Good afternoon Paul. Welcome to Coot 0.8.8") (set-display-lists-for-maps 0) load /lmb/home/pemsley/.coot-preferences/angle-factor.scm (set-hardware-stereo-angle-factor 1.50) load /lmb/home/pemsley/.coot-preferences/chain-refine.scm load /lmb/home/pemsley/.coot-preferences/coot-preferences.scm (set-filter-fileselection-filenames 0) (unset-sticky-sort-by-date) (set-colour-map-rotation-on-read-pdb 21.00) (set-colour-map-rotation-on-read-pdb-c-only-flag 1) (set-density-size 22.00) (set-swap-difference-map-colours 0) (set-colour-map-rotation-for-map 14.00) (set-active-map-drag-flag 1) (set-idle-function-rotate-angle 1.00) load /lmb/home/pemsley/.coot-preferences/enhanced-ligand.scm load /lmb/home/pemsley/.coot-preferences/key-bindings.scm (set-add-terminal-residue-do-post-refine 1) (set-terminal-residue-do-rigid-body-refine 0) load /lmb/home/pemsley/.coot-preferences/kill-side-chain.scm load /lmb/home/pemsley/.coot-preferences/morph-march.scm load /lmb/home/pemsley/.coot-preferences/template-key-bindings.scm (filter-fileselection-filenames-state) (get-active-map-drag-flag) INFO:: There are 1 command line scripts to run command-line-greg.scm INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 0 read successfully DEBUG:: there were 0 types with no dictionary Molecule number -5 is not a valid model molecule INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/2WF6.cif mmCIF file /lmb/home/pemsley/data/greg-data/2WF6.cif has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links Molecule 1 read successfully DEBUG:: there were 3 types with no dictionary in new_molecule_by_atom_selection Something bad happened - No atoms selected INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/ins-code-fragment-pre.pdb PDB file /lmb/home/pemsley/data/greg-data/ins-code-fragment-pre.pdb has been read. No Spacegroup found for this PDB file INFO:: Found 1 models Model 1 had 0 links WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model Molecule 2 read successfully DEBUG:: there were 0 types with no dictionary INFO:: Creating directory coot-backup INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_ins-code-fragment-pre.pdb_Fri_Mar_24_16:25:50_2017_modification_0.pdb.gz INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_ins-code-fragment-pre.pdb_Fri_Mar_24_16:25:50_2017_modification_1.pdb.gz INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_ins-code-fragment-pre.pdb_Fri_Mar_24_16:25:50_2017_modification_2.pdb.gz WARNING:: Error reading bogus.map Read map bogus.map failed WARNING:: Can't find file bogus.mtz INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 2.2 INFO grid sampling...Nuvw = ( 160, 192, 96) INFO:: 0.032 seconds to read MTZ file INFO:: 0.034 seconds to initialize map INFO:: 0.034 seconds for FFT INFO:: 0.006 seconds for statistics Map mean: ........ 1.22866e-09 Map sigma: ....... 0.311501 Map maximum: ..... 3.05176 Map minimum: ..... -0.921659 INFO:: 0.329 seconds for contour map INFO:: 0.435 seconds in total WARNING:: file xx-missing.mtz does not exist >>>>>> CCP4 library signal library_file:End of File (Error) raised in ccp4_file_raw_read <<<<<< >>>>>> System signal 0:Success (Error) raised in ccp4_file_rarch <<<<<< >>>>>> CCP4 library signal library_file:End of File (Error) raised in ccp4_file_raw_read <<<<<< >>>>>> System signal 0:Success (Error) raised in ccp4_file_readint <<<<<< >>>>>> System signal 0:Success (Error) raised in ccp4_file_read <<<<<< >>>>>> CCP4 library signal library_file:End of File (Error) raised in ccp4_file_raw_read <<<<<< >>>>>> System signal 0:Success (Error) raised in ccp4_file_readchar <<<<<< >>>>>> CCP4 library signal mtz:Read failed (Error) raised in MtzGet <<<<<< CCP4MTZfile: open_read - File missing or corrupted: /lmb/home/pemsley/data/greg-data/broken.mtz INFO:: not an mtz file: /lmb/home/pemsley/data/greg-data/broken.mtz INFO:: making conventional map from MTZ filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz using FWT PHWT Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 2.2 INFO grid sampling...Nuvw = ( 160, 192, 96) INFO:: 0.027 seconds to read MTZ file INFO:: 0 seconds to initialize map INFO:: 0.033 seconds for FFT INFO:: 0.007 seconds for statistics Map mean: ........ 1.22866e-09 Map sigma: ....... 0.311501 Map maximum: ..... 3.05176 Map minimum: ..... -0.921659 INFO:: 0.316 seconds for contour map INFO:: 0.383 seconds in total INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/3hfl_sigmaa.mtz Number of OBSERVED reflections: 17920 INFO:: finding ASU unique map points with sampling rate 2.2 INFO grid sampling...Nuvw = ( 96, 128, 132) INFO:: 0.023 seconds to read MTZ file INFO:: 0.016 seconds to initialize map INFO:: 0.03 seconds for FFT INFO:: 0.007 seconds for statistics Map mean: ........ 1.83254e-11 Map sigma: ....... 0.260405 Map maximum: ..... 1.77531 Map minimum: ..... -1.05473 INFO:: 0.086 seconds for contour map INFO:: 0.162 seconds in total INFO:: map file type was determined to be CCP4 type INFO:: attempting to read CCP4 map: test-3hfl.map closing CCP4 map: test-3hfl.map Map statistics: mean: 1.83254e-11 st.d: 0.260405 Map statistics: min: -1.05473, max: 1.77531 -1.01936 1 -0.948606 16 -0.877855 66 -0.807104 242 -0.736353 732 -0.665602 1945 -0.594851 4226 -0.5241 8607 -0.453349 15185 -0.382598 23838 -0.311847 34975 -0.241096 51260 -0.170345 75439 -0.0995937 108220 -0.0288427 131057 0.0419084 120860 0.112659 80202 0.18341 42617 0.254161 23468 0.324912 17082 0.395663 14264 0.466414 12492 0.537165 10884 0.607916 9094 0.678667 7521 0.749418 5689 0.820169 4124 0.89092 2846 0.961672 1799 1.03242 1021 1.10317 604 1.17392 269 1.24468 145 1.31543 98 1.38618 59 1.45693 26 1.52768 17 1.59843 8 1.66918 7 1.73993 3 1.81068 0 INFO:: n grid points: 811008 INFO:: mean before filtering: 1.83254e-11 INFO:: variance before filtering: 0.0678109 INFO:: filter by ignoring 596 of 811008 counts ( = 0.07349%) with values around -0.007759 from bin 3699 of 10000 Map mean: ........ 5.494e-06 Map rmsd: ........ 0.2604 Map maximum: ..... 1.775 Map minimum: ..... -1.055 WARNING:: Error reading . . is a directory. INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 7 read successfully DEBUG:: there were 0 types with no dictionary /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures successfully opened Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i12.pdb 45 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i12.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i8o.pdb 108 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i8o.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g6x.pdb 23 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g6x.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1hbn.pdb 543 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1hbn.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1gmx.pdb 33 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1gmx.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1c75.pdb 0 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1c75.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1e29.pdb 129 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1e29.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g66.pdb 171 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g66.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i27.pdb 68 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i27.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1ejg.pdb There was an error reading /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1ejg.pdb. ERROR 42 READ: Duplicate sequence number and insertion code. LINE #868 ATOM 414 CA BSER A 22 6.034 13.399 -2.687 0.21 1.55 C Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1f94.pdb 56 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1f94.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g61.pdb 218 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g61.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g4i.pdb 13 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g4i.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1ga6.pdb 364 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1ga6.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1koi.pdb 35 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1koi.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1ka1.pdb 349 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1ka1.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1e9g.pdb 52 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1e9g.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1fye.pdb 155 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1fye.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g2b.pdb 0 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g2b.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1et1.pdb 29 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1et1.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jl1.pdb 145 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jl1.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g2y.pdb 24 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g2y.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jk3.pdb 72 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jk3.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1k7c.pdb 228 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1k7c.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1fsg.pdb 226 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1fsg.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i4u.pdb 174 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i4u.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1euw.pdb 9 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1euw.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i0v.pdb 64 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i0v.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1e4m.pdb 494 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1e4m.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jcl.pdb 247 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jcl.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1iqz.pdb 75 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1iqz.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1ird.pdb 136 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1ird.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1hyo.pdb 411 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1hyo.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1fn8.pdb 4 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1fn8.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i0d.pdb 326 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i0d.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1gk9.pdb 0 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1gk9.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1hdh.pdb 520 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1hdh.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1hdo.pdb 137 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1hdo.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1f9v.pdb 143 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1f9v.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1f4p.pdb 140 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1f4p.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1j98.pdb 149 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1j98.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1es9.pdb 205 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1es9.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1kth.pdb 51 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1kth.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1c7k.pdb 127 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1c7k.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1h97.pdb 142 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1h97.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jf8.pdb 123 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jf8.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1h4x.pdb 106 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1h4x.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1heu.pdb 0 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1heu.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1hg7.pdb 20 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1hg7.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1f86.pdb 108 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1f86.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1eb6.pdb 172 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1eb6.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i40.pdb 0 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i40.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1ds1.pdb 318 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1ds1.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g7a.pdb 14 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1g7a.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1dy5.pdb 119 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1dy5.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jg1.pdb 208 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jg1.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1j9b.pdb 131 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1j9b.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jbe.pdb 68 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jbe.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1hvb.pdb 294 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1hvb.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jfb.pdb 0 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1jfb.pdb Adding fragments from: /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i2t.pdb 54 fragments garnered from /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/reference-structures/1i2t.pdb INFO:: 8375 fragments found in total of which 0 were 5 peptides target fragment start res: 10 had 29 db fragment hits, ilength=6 target fragment start res: 13 had 1772 db fragment hits, ilength=6 breaking out of match_target_fragment 6 with iresno= 16 merge fragments 10 to 20 with 2 fit sets to merge The merging is complete mainchain_fragment from 10 to 20 done mainchain_fragment successfully set cell and symmetry INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-add-terminal-1-test.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-add-terminal-1-test.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 83/90 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 9 read successfully DEBUG:: there were 0 types with no dictionary INFO:: Masking around 41 atoms fitting terminal residue with 1000 random trials --- in best_fit_phi_psi() with offset -1 INFO:: Fitting terminal residue without individual rigid body fitting. --- in best_fit_phi_psi() calling fit_terminal_residue_generic() with n_trials 1000 called fit_terminal_residue_generic() residue-seqnum: 1 offset: -1 score-trial 0 [ligand-score: #-1 at-score: -1.687 r-state: [0] (atom-score: -0.2108) many-atoms-fit: 1 n-atoms: 8] score-trial 1 [ligand-score: #-1 at-score: -0.3557 r-state: [0] (atom-score: -0.04446) many-atoms-fit: 1 n-atoms: 8] score-trial 2 [ligand-score: #-1 at-score: -0.0007314 r-state: [0] (atom-score: -9.143e-05) many-atoms-fit: 1 n-atoms: 8] score-trial 3 [ligand-score: #-1 at-score: 0.4883 r-state: [0] (atom-score: 0.06104) many-atoms-fit: 1 n-atoms: 8] score-trial 4 [ligand-score: #-1 at-score: 0.7924 r-state: [0] (atom-score: 0.09905) many-atoms-fit: 1 n-atoms: 8] score-trial 5 [ligand-score: #-1 at-score: 0.06894 r-state: [0] (atom-score: 0.008617) many-atoms-fit: 1 n-atoms: 8] score-trial 6 [ligand-score: #-1 at-score: -1.019 r-state: [0] (atom-score: -0.1273) many-atoms-fit: 1 n-atoms: 8] score-trial 7 [ligand-score: #-1 at-score: 0.5043 r-state: [0] (atom-score: 0.06304) many-atoms-fit: 1 n-atoms: 8] score-trial 8 [ligand-score: #-1 at-score: 1.034 r-state: [0] (atom-score: 0.1293) many-atoms-fit: 1 n-atoms: 8] score-trial 9 [ligand-score: #-1 at-score: -2.7 r-state: [0] (atom-score: -0.3375) many-atoms-fit: 1 n-atoms: 8] score-trial 10 [ligand-score: #-1 at-score: 0.7974 r-state: [0] (atom-score: 0.09968) many-atoms-fit: 1 n-atoms: 8] score-trial 11 [ligand-score: #-1 at-score: -0.8835 r-state: [0] (atom-score: -0.1104) many-atoms-fit: 1 n-atoms: 8] score-trial 12 [ligand-score: #-1 at-score: -0.2587 r-state: [0] (atom-score: -0.03233) many-atoms-fit: 1 n-atoms: 8] score-trial 13 [ligand-score: #-1 at-score: 0.4949 r-state: [0] (atom-score: 0.06187) many-atoms-fit: 1 n-atoms: 8] score-trial 14 [ligand-score: #-1 at-score: -0.4662 r-state: [0] (atom-score: -0.05828) many-atoms-fit: 1 n-atoms: 8] score-trial 15 [ligand-score: #-1 at-score: -1.333 r-state: [0] (atom-score: -0.1666) many-atoms-fit: 1 n-atoms: 8] score-trial 16 [ligand-score: #-1 at-score: -0.9646 r-state: [0] (atom-score: -0.1206) many-atoms-fit: 1 n-atoms: 8] score-trial 17 [ligand-score: #-1 at-score: 0.3395 r-state: [0] (atom-score: 0.04244) many-atoms-fit: 1 n-atoms: 8] score-trial 18 [ligand-score: #-1 at-score: 0.7669 r-state: [0] (atom-score: 0.09586) many-atoms-fit: 1 n-atoms: 8] score-trial 19 [ligand-score: #-1 at-score: -0.287 r-state: [0] (atom-score: -0.03588) many-atoms-fit: 1 n-atoms: 8] score-trial 20 [ligand-score: #-1 at-score: 1.113 r-state: [0] (atom-score: 0.1391) many-atoms-fit: 1 n-atoms: 8] score-trial 21 [ligand-score: #-1 at-score: 0.8356 r-state: [0] (atom-score: 0.1044) many-atoms-fit: 1 n-atoms: 8] score-trial 22 [ligand-score: #-1 at-score: 0.01278 r-state: [0] (atom-score: 0.001597) many-atoms-fit: 1 n-atoms: 8] score-trial 23 [ligand-score: #-1 at-score: 0.1997 r-state: [0] (atom-score: 0.02496) many-atoms-fit: 1 n-atoms: 8] score-trial 24 [ligand-score: #-1 at-score: 0.6933 r-state: [0] (atom-score: 0.08666) many-atoms-fit: 1 n-atoms: 8] score-trial 25 [ligand-score: #-1 at-score: 2.003 r-state: [0] (atom-score: 0.2504) many-atoms-fit: 1 n-atoms: 8] score-trial 26 [ligand-score: #-1 at-score: 0.1826 r-state: [0] (atom-score: 0.02283) many-atoms-fit: 1 n-atoms: 8] score-trial 27 [ligand-score: #-1 at-score: -1.509 r-state: [0] (atom-score: -0.1887) many-atoms-fit: 1 n-atoms: 8] score-trial 28 [ligand-score: #-1 at-score: 1.474 r-state: [0] (atom-score: 0.1843) many-atoms-fit: 1 n-atoms: 8] score-trial 29 [ligand-score: #-1 at-score: 1.168 r-state: [0] (atom-score: 0.146) many-atoms-fit: 1 n-atoms: 8] score-trial 30 [ligand-score: #-1 at-score: 0.2564 r-state: [0] (atom-score: 0.03205) many-atoms-fit: 1 n-atoms: 8] score-trial 31 [ligand-score: #-1 at-score: 1.052 r-state: [0] (atom-score: 0.1315) many-atoms-fit: 1 n-atoms: 8] score-trial 32 [ligand-score: #-1 at-score: -2.372 r-state: [0] (atom-score: -0.2965) many-atoms-fit: 1 n-atoms: 8] score-trial 33 [ligand-score: #-1 at-score: -0.2282 r-state: [0] (atom-score: -0.02852) many-atoms-fit: 1 n-atoms: 8] score-trial 34 [ligand-score: #-1 at-score: -0.03202 r-state: [0] (atom-score: -0.004002) many-atoms-fit: 1 n-atoms: 8] score-trial 35 [ligand-score: #-1 at-score: 0.8253 r-state: [0] (atom-score: 0.1032) many-atoms-fit: 1 n-atoms: 8] score-trial 36 [ligand-score: #-1 at-score: 0.7443 r-state: [0] (atom-score: 0.09304) many-atoms-fit: 1 n-atoms: 8] score-trial 37 [ligand-score: #-1 at-score: -1.238 r-state: [0] (atom-score: -0.1547) many-atoms-fit: 1 n-atoms: 8] score-trial 38 [ligand-score: #-1 at-score: -0.8501 r-state: [0] (atom-score: -0.1063) many-atoms-fit: 1 n-atoms: 8] score-trial 39 [ligand-score: #-1 at-score: 0.2393 r-state: [0] (atom-score: 0.02991) many-atoms-fit: 1 n-atoms: 8] score-trial 40 [ligand-score: #-1 at-score: -0.8061 r-state: [0] (atom-score: -0.1008) many-atoms-fit: 1 n-atoms: 8] score-trial 41 [ligand-score: #-1 at-score: 0.2594 r-state: [0] (atom-score: 0.03242) many-atoms-fit: 1 n-atoms: 8] score-trial 42 [ligand-score: #-1 at-score: 0.639 r-state: [0] (atom-score: 0.07988) many-atoms-fit: 1 n-atoms: 8] score-trial 43 [ligand-score: #-1 at-score: 3.317 r-state: [0] (atom-score: 0.4146) many-atoms-fit: 1 n-atoms: 8] score-trial 44 [ligand-score: #-1 at-score: 0.3844 r-state: [0] (atom-score: 0.04805) many-atoms-fit: 1 n-atoms: 8] score-trial 45 [ligand-score: #-1 at-score: -0.1267 r-state: [0] (atom-score: -0.01583) many-atoms-fit: 1 n-atoms: 8] score-trial 46 [ligand-score: #-1 at-score: -0.5529 r-state: [0] (atom-score: -0.06911) many-atoms-fit: 1 n-atoms: 8] score-trial 47 [ligand-score: #-1 at-score: -2.612 r-state: [0] (atom-score: -0.3265) many-atoms-fit: 1 n-atoms: 8] score-trial 48 [ligand-score: #-1 at-score: 0.4427 r-state: [0] (atom-score: 0.05534) many-atoms-fit: 1 n-atoms: 8] score-trial 49 [ligand-score: #-1 at-score: 1.139 r-state: [0] (atom-score: 0.1424) many-atoms-fit: 1 n-atoms: 8] score-trial 50 [ligand-score: #-1 at-score: -2.058 r-state: [0] (atom-score: -0.2573) many-atoms-fit: 1 n-atoms: 8] score-trial 51 [ligand-score: #-1 at-score: -0.5705 r-state: [0] (atom-score: -0.07132) many-atoms-fit: 1 n-atoms: 8] score-trial 52 [ligand-score: #-1 at-score: 0.2301 r-state: [0] (atom-score: 0.02876) many-atoms-fit: 1 n-atoms: 8] score-trial 53 [ligand-score: #-1 at-score: -0.1908 r-state: [0] (atom-score: -0.02385) many-atoms-fit: 1 n-atoms: 8] score-trial 54 [ligand-score: #-1 at-score: 0.1229 r-state: [0] (atom-score: 0.01536) many-atoms-fit: 1 n-atoms: 8] score-trial 55 [ligand-score: #-1 at-score: 1.329 r-state: [0] (atom-score: 0.1661) many-atoms-fit: 1 n-atoms: 8] score-trial 56 [ligand-score: #-1 at-score: -0.4541 r-state: [0] (atom-score: -0.05676) many-atoms-fit: 1 n-atoms: 8] score-trial 57 [ligand-score: #-1 at-score: 1.115 r-state: [0] (atom-score: 0.1393) many-atoms-fit: 1 n-atoms: 8] score-trial 58 [ligand-score: #-1 at-score: 0.78 r-state: [0] (atom-score: 0.0975) many-atoms-fit: 1 n-atoms: 8] score-trial 59 [ligand-score: #-1 at-score: -2.644 r-state: [0] (atom-score: -0.3305) many-atoms-fit: 1 n-atoms: 8] score-trial 60 [ligand-score: #-1 at-score: -0.5186 r-state: [0] (atom-score: -0.06483) many-atoms-fit: 1 n-atoms: 8] score-trial 61 [ligand-score: #-1 at-score: 0.8052 r-state: [0] (atom-score: 0.1006) many-atoms-fit: 1 n-atoms: 8] score-trial 62 [ligand-score: #-1 at-score: -0.4484 r-state: [0] (atom-score: -0.05605) many-atoms-fit: 1 n-atoms: 8] score-trial 63 [ligand-score: #-1 at-score: 0.156 r-state: [0] (atom-score: 0.01951) many-atoms-fit: 1 n-atoms: 8] score-trial 64 [ligand-score: #-1 at-score: 0.7948 r-state: [0] (atom-score: 0.09935) many-atoms-fit: 1 n-atoms: 8] score-trial 65 [ligand-score: #-1 at-score: -0.08372 r-state: [0] (atom-score: -0.01047) many-atoms-fit: 1 n-atoms: 8] score-trial 66 [ligand-score: #-1 at-score: -0.6125 r-state: [0] (atom-score: -0.07657) many-atoms-fit: 1 n-atoms: 8] score-trial 67 [ligand-score: #-1 at-score: 1.062 r-state: [0] (atom-score: 0.1327) many-atoms-fit: 1 n-atoms: 8] score-trial 68 [ligand-score: #-1 at-score: 0.653 r-state: [0] (atom-score: 0.08163) many-atoms-fit: 1 n-atoms: 8] score-trial 69 [ligand-score: #-1 at-score: 0.7381 r-state: [0] (atom-score: 0.09226) many-atoms-fit: 1 n-atoms: 8] score-trial 70 [ligand-score: #-1 at-score: -0.9575 r-state: [0] (atom-score: -0.1197) many-atoms-fit: 1 n-atoms: 8] score-trial 71 [ligand-score: #-1 at-score: 0.3269 r-state: [0] (atom-score: 0.04086) many-atoms-fit: 1 n-atoms: 8] score-trial 72 [ligand-score: #-1 at-score: 1.006 r-state: [0] (atom-score: 0.1258) many-atoms-fit: 1 n-atoms: 8] score-trial 73 [ligand-score: #-1 at-score: 0.4113 r-state: [0] (atom-score: 0.05141) many-atoms-fit: 1 n-atoms: 8] score-trial 74 [ligand-score: #-1 at-score: 0.9013 r-state: [0] (atom-score: 0.1127) many-atoms-fit: 1 n-atoms: 8] score-trial 75 [ligand-score: #-1 at-score: 1.25 r-state: [0] (atom-score: 0.1562) many-atoms-fit: 1 n-atoms: 8] score-trial 76 [ligand-score: #-1 at-score: -0.6855 r-state: [0] (atom-score: -0.08569) many-atoms-fit: 1 n-atoms: 8] score-trial 77 [ligand-score: #-1 at-score: -0.7162 r-state: [0] (atom-score: -0.08952) many-atoms-fit: 1 n-atoms: 8] score-trial 78 [ligand-score: #-1 at-score: -0.3723 r-state: [0] (atom-score: -0.04654) many-atoms-fit: 1 n-atoms: 8] score-trial 79 [ligand-score: #-1 at-score: 0.7188 r-state: [0] (atom-score: 0.08985) many-atoms-fit: 1 n-atoms: 8] score-trial 80 [ligand-score: #-1 at-score: -0.2538 r-state: [0] (atom-score: -0.03172) many-atoms-fit: 1 n-atoms: 8] score-trial 81 [ligand-score: #-1 at-score: 1.887 r-state: [0] (atom-score: 0.2359) many-atoms-fit: 1 n-atoms: 8] score-trial 82 [ligand-score: #-1 at-score: -0.6384 r-state: [0] (atom-score: -0.0798) many-atoms-fit: 1 n-atoms: 8] score-trial 83 [ligand-score: #-1 at-score: 0.5979 r-state: [0] (atom-score: 0.07473) many-atoms-fit: 1 n-atoms: 8] score-trial 84 [ligand-score: #-1 at-score: 0.711 r-state: [0] (atom-score: 0.08887) many-atoms-fit: 1 n-atoms: 8] score-trial 85 [ligand-score: #-1 at-score: -0.2209 r-state: [0] (atom-score: -0.02761) many-atoms-fit: 1 n-atoms: 8] score-trial 86 [ligand-score: #-1 at-score: -0.3085 r-state: [0] (atom-score: -0.03856) many-atoms-fit: 1 n-atoms: 8] score-trial 87 [ligand-score: #-1 at-score: 1.098 r-state: [0] (atom-score: 0.1373) many-atoms-fit: 1 n-atoms: 8] score-trial 88 [ligand-score: #-1 at-score: 0.6405 r-state: [0] (atom-score: 0.08006) many-atoms-fit: 1 n-atoms: 8] score-trial 89 [ligand-score: #-1 at-score: -0.3866 r-state: [0] (atom-score: -0.04832) many-atoms-fit: 1 n-atoms: 8] score-trial 90 [ligand-score: #-1 at-score: -1.701 r-state: [0] (atom-score: -0.2127) many-atoms-fit: 1 n-atoms: 8] score-trial 91 [ligand-score: #-1 at-score: -1.051 r-state: [0] (atom-score: -0.1314) many-atoms-fit: 1 n-atoms: 8] score-trial 92 [ligand-score: #-1 at-score: 0.8062 r-state: [0] (atom-score: 0.1008) many-atoms-fit: 1 n-atoms: 8] score-trial 93 [ligand-score: #-1 at-score: -0.902 r-state: [0] (atom-score: -0.1128) many-atoms-fit: 1 n-atoms: 8] score-trial 94 [ligand-score: #-1 at-score: -1.281 r-state: [0] (atom-score: -0.1601) many-atoms-fit: 1 n-atoms: 8] score-trial 95 [ligand-score: #-1 at-score: -0.4224 r-state: [0] (atom-score: -0.0528) many-atoms-fit: 1 n-atoms: 8] score-trial 96 [ligand-score: #-1 at-score: 0.0167 r-state: [0] (atom-score: 0.002087) many-atoms-fit: 1 n-atoms: 8] score-trial 97 [ligand-score: #-1 at-score: -0.4258 r-state: [0] (atom-score: -0.05322) many-atoms-fit: 1 n-atoms: 8] score-trial 98 [ligand-score: #-1 at-score: 0.8894 r-state: [0] (atom-score: 0.1112) many-atoms-fit: 1 n-atoms: 8] score-trial 99 [ligand-score: #-1 at-score: 0.6031 r-state: [0] (atom-score: 0.07538) many-atoms-fit: 1 n-atoms: 8] score-trial 100 [ligand-score: #-1 at-score: 0.6317 r-state: [0] (atom-score: 0.07896) many-atoms-fit: 1 n-atoms: 8] score-trial 101 [ligand-score: #-1 at-score: -0.9106 r-state: [0] (atom-score: -0.1138) many-atoms-fit: 1 n-atoms: 8] score-trial 102 [ligand-score: #-1 at-score: 0.02688 r-state: [0] (atom-score: 0.00336) many-atoms-fit: 1 n-atoms: 8] score-trial 103 [ligand-score: #-1 at-score: 0.7077 r-state: [0] (atom-score: 0.08846) many-atoms-fit: 1 n-atoms: 8] score-trial 104 [ligand-score: #-1 at-score: -0.01251 r-state: [0] (atom-score: -0.001564) many-atoms-fit: 1 n-atoms: 8] score-trial 105 [ligand-score: #-1 at-score: 0.1254 r-state: [0] (atom-score: 0.01567) many-atoms-fit: 1 n-atoms: 8] score-trial 106 [ligand-score: #-1 at-score: 1.268 r-state: [0] (atom-score: 0.1585) many-atoms-fit: 1 n-atoms: 8] score-trial 107 [ligand-score: #-1 at-score: 0.2878 r-state: [0] (atom-score: 0.03598) many-atoms-fit: 1 n-atoms: 8] score-trial 108 [ligand-score: #-1 at-score: -0.8275 r-state: [0] (atom-score: -0.1034) many-atoms-fit: 1 n-atoms: 8] score-trial 109 [ligand-score: #-1 at-score: -1.402 r-state: [0] (atom-score: -0.1753) many-atoms-fit: 1 n-atoms: 8] score-trial 110 [ligand-score: #-1 at-score: 0.7683 r-state: [0] (atom-score: 0.09604) many-atoms-fit: 1 n-atoms: 8] score-trial 111 [ligand-score: #-1 at-score: 2.186 r-state: [0] (atom-score: 0.2733) many-atoms-fit: 1 n-atoms: 8] score-trial 112 [ligand-score: #-1 at-score: 0.3626 r-state: [0] (atom-score: 0.04532) many-atoms-fit: 1 n-atoms: 8] score-trial 113 [ligand-score: #-1 at-score: -0.6046 r-state: [0] (atom-score: -0.07557) many-atoms-fit: 1 n-atoms: 8] score-trial 114 [ligand-score: #-1 at-score: 0.3623 r-state: [0] (atom-score: 0.04529) many-atoms-fit: 1 n-atoms: 8] score-trial 115 [ligand-score: #-1 at-score: 0.7141 r-state: [0] (atom-score: 0.08926) many-atoms-fit: 1 n-atoms: 8] score-trial 116 [ligand-score: #-1 at-score: -1.233 r-state: [0] (atom-score: -0.1541) many-atoms-fit: 1 n-atoms: 8] score-trial 117 [ligand-score: #-1 at-score: 1.648 r-state: [0] (atom-score: 0.206) many-atoms-fit: 1 n-atoms: 8] score-trial 118 [ligand-score: #-1 at-score: 2.266 r-state: [0] (atom-score: 0.2833) many-atoms-fit: 1 n-atoms: 8] score-trial 119 [ligand-score: #-1 at-score: 0.8199 r-state: [0] (atom-score: 0.1025) many-atoms-fit: 1 n-atoms: 8] score-trial 120 [ligand-score: #-1 at-score: -1.495 r-state: [0] (atom-score: -0.1869) many-atoms-fit: 1 n-atoms: 8] score-trial 121 [ligand-score: #-1 at-score: -0.4108 r-state: [0] (atom-score: -0.05135) many-atoms-fit: 1 n-atoms: 8] score-trial 122 [ligand-score: #-1 at-score: -1.925 r-state: [0] (atom-score: -0.2406) many-atoms-fit: 1 n-atoms: 8] score-trial 123 [ligand-score: #-1 at-score: 1.614 r-state: [0] (atom-score: 0.2018) many-atoms-fit: 1 n-atoms: 8] score-trial 124 [ligand-score: #-1 at-score: 0.6812 r-state: [0] (atom-score: 0.08515) many-atoms-fit: 1 n-atoms: 8] score-trial 125 [ligand-score: #-1 at-score: 1.681 r-state: [0] (atom-score: 0.2101) many-atoms-fit: 1 n-atoms: 8] score-trial 126 [ligand-score: #-1 at-score: 0.8315 r-state: [0] (atom-score: 0.1039) many-atoms-fit: 1 n-atoms: 8] score-trial 127 [ligand-score: #-1 at-score: -0.3275 r-state: [0] (atom-score: -0.04094) many-atoms-fit: 1 n-atoms: 8] score-trial 128 [ligand-score: #-1 at-score: -0.1073 r-state: [0] (atom-score: -0.01342) many-atoms-fit: 1 n-atoms: 8] score-trial 129 [ligand-score: #-1 at-score: -1.389 r-state: [0] (atom-score: -0.1736) many-atoms-fit: 1 n-atoms: 8] score-trial 130 [ligand-score: #-1 at-score: 1.812 r-state: [0] (atom-score: 0.2264) many-atoms-fit: 1 n-atoms: 8] score-trial 131 [ligand-score: #-1 at-score: -0.3773 r-state: [0] (atom-score: -0.04717) many-atoms-fit: 1 n-atoms: 8] score-trial 132 [ligand-score: #-1 at-score: 0.5191 r-state: [0] (atom-score: 0.06489) many-atoms-fit: 1 n-atoms: 8] score-trial 133 [ligand-score: #-1 at-score: -0.2878 r-state: [0] (atom-score: -0.03597) many-atoms-fit: 1 n-atoms: 8] score-trial 134 [ligand-score: #-1 at-score: 0.4533 r-state: [0] (atom-score: 0.05666) many-atoms-fit: 1 n-atoms: 8] score-trial 135 [ligand-score: #-1 at-score: 1.051 r-state: [0] (atom-score: 0.1313) many-atoms-fit: 1 n-atoms: 8] score-trial 136 [ligand-score: #-1 at-score: 1.029 r-state: [0] (atom-score: 0.1286) many-atoms-fit: 1 n-atoms: 8] score-trial 137 [ligand-score: #-1 at-score: 1.05 r-state: [0] (atom-score: 0.1312) many-atoms-fit: 1 n-atoms: 8] score-trial 138 [ligand-score: #-1 at-score: 0.2718 r-state: [0] (atom-score: 0.03398) many-atoms-fit: 1 n-atoms: 8] score-trial 139 [ligand-score: #-1 at-score: -2.928 r-state: [0] (atom-score: -0.366) many-atoms-fit: 1 n-atoms: 8] score-trial 140 [ligand-score: #-1 at-score: -2.697 r-state: [0] (atom-score: -0.3371) many-atoms-fit: 1 n-atoms: 8] score-trial 141 [ligand-score: #-1 at-score: -1.6 r-state: [0] (atom-score: -0.2) many-atoms-fit: 1 n-atoms: 8] score-trial 142 [ligand-score: #-1 at-score: 0.2308 r-state: [0] (atom-score: 0.02885) many-atoms-fit: 1 n-atoms: 8] score-trial 143 [ligand-score: #-1 at-score: 1.461 r-state: [0] (atom-score: 0.1826) many-atoms-fit: 1 n-atoms: 8] score-trial 144 [ligand-score: #-1 at-score: 0.9373 r-state: [0] (atom-score: 0.1172) many-atoms-fit: 1 n-atoms: 8] score-trial 145 [ligand-score: #-1 at-score: -0.4168 r-state: [0] (atom-score: -0.0521) many-atoms-fit: 1 n-atoms: 8] score-trial 146 [ligand-score: #-1 at-score: -0.03197 r-state: [0] (atom-score: -0.003996) many-atoms-fit: 1 n-atoms: 8] score-trial 147 [ligand-score: #-1 at-score: 0.5532 r-state: [0] (atom-score: 0.06915) many-atoms-fit: 1 n-atoms: 8] score-trial 148 [ligand-score: #-1 at-score: -1.374 r-state: [0] (atom-score: -0.1718) many-atoms-fit: 1 n-atoms: 8] score-trial 149 [ligand-score: #-1 at-score: 1.136 r-state: [0] (atom-score: 0.142) many-atoms-fit: 1 n-atoms: 8] score-trial 150 [ligand-score: #-1 at-score: 1 r-state: [0] (atom-score: 0.1251) many-atoms-fit: 1 n-atoms: 8] score-trial 151 [ligand-score: #-1 at-score: 0.7505 r-state: [0] (atom-score: 0.09381) many-atoms-fit: 1 n-atoms: 8] score-trial 152 [ligand-score: #-1 at-score: 1.105 r-state: [0] (atom-score: 0.1381) many-atoms-fit: 1 n-atoms: 8] score-trial 153 [ligand-score: #-1 at-score: -2.333 r-state: [0] (atom-score: -0.2917) many-atoms-fit: 1 n-atoms: 8] score-trial 154 [ligand-score: #-1 at-score: -1.576 r-state: [0] (atom-score: -0.197) many-atoms-fit: 1 n-atoms: 8] score-trial 155 [ligand-score: #-1 at-score: -1.547 r-state: [0] (atom-score: -0.1934) many-atoms-fit: 1 n-atoms: 8] score-trial 156 [ligand-score: #-1 at-score: 0.8445 r-state: [0] (atom-score: 0.1056) many-atoms-fit: 1 n-atoms: 8] score-trial 157 [ligand-score: #-1 at-score: -0.9257 r-state: [0] (atom-score: -0.1157) many-atoms-fit: 1 n-atoms: 8] score-trial 158 [ligand-score: #-1 at-score: -1.947 r-state: [0] (atom-score: -0.2434) many-atoms-fit: 1 n-atoms: 8] score-trial 159 [ligand-score: #-1 at-score: 1.3 r-state: [0] (atom-score: 0.1625) many-atoms-fit: 1 n-atoms: 8] score-trial 160 [ligand-score: #-1 at-score: -0.5056 r-state: [0] (atom-score: -0.0632) many-atoms-fit: 1 n-atoms: 8] score-trial 161 [ligand-score: #-1 at-score: -0.7753 r-state: [0] (atom-score: -0.09691) many-atoms-fit: 1 n-atoms: 8] score-trial 162 [ligand-score: #-1 at-score: -0.2976 r-state: [0] (atom-score: -0.03719) many-atoms-fit: 1 n-atoms: 8] score-trial 163 [ligand-score: #-1 at-score: -2.125 r-state: [0] (atom-score: -0.2657) many-atoms-fit: 1 n-atoms: 8] score-trial 164 [ligand-score: #-1 at-score: -0.3471 r-state: [0] (atom-score: -0.04338) many-atoms-fit: 1 n-atoms: 8] score-trial 165 [ligand-score: #-1 at-score: -0.1701 r-state: [0] (atom-score: -0.02126) many-atoms-fit: 1 n-atoms: 8] score-trial 166 [ligand-score: #-1 at-score: -2.953 r-state: [0] (atom-score: -0.3691) many-atoms-fit: 1 n-atoms: 8] score-trial 167 [ligand-score: #-1 at-score: 0.3857 r-state: [0] (atom-score: 0.04821) many-atoms-fit: 1 n-atoms: 8] score-trial 168 [ligand-score: #-1 at-score: 0.3316 r-state: [0] (atom-score: 0.04145) many-atoms-fit: 1 n-atoms: 8] score-trial 169 [ligand-score: #-1 at-score: -1.393 r-state: [0] (atom-score: -0.1741) many-atoms-fit: 1 n-atoms: 8] score-trial 170 [ligand-score: #-1 at-score: -0.3955 r-state: [0] (atom-score: -0.04943) many-atoms-fit: 1 n-atoms: 8] score-trial 171 [ligand-score: #-1 at-score: 0.1067 r-state: [0] (atom-score: 0.01334) many-atoms-fit: 1 n-atoms: 8] score-trial 172 [ligand-score: #-1 at-score: 0.6 r-state: [0] (atom-score: 0.075) many-atoms-fit: 1 n-atoms: 8] score-trial 173 [ligand-score: #-1 at-score: -1.451 r-state: [0] (atom-score: -0.1814) many-atoms-fit: 1 n-atoms: 8] score-trial 174 [ligand-score: #-1 at-score: 2.074 r-state: [0] (atom-score: 0.2593) many-atoms-fit: 1 n-atoms: 8] score-trial 175 [ligand-score: #-1 at-score: -0.6228 r-state: [0] (atom-score: -0.07784) many-atoms-fit: 1 n-atoms: 8] score-trial 176 [ligand-score: #-1 at-score: -3.567 r-state: [0] (atom-score: -0.4459) many-atoms-fit: 1 n-atoms: 8] score-trial 177 [ligand-score: #-1 at-score: -1.528 r-state: [0] (atom-score: -0.191) many-atoms-fit: 1 n-atoms: 8] score-trial 178 [ligand-score: #-1 at-score: 0.3273 r-state: [0] (atom-score: 0.04092) many-atoms-fit: 1 n-atoms: 8] score-trial 179 [ligand-score: #-1 at-score: 0.05173 r-state: [0] (atom-score: 0.006466) many-atoms-fit: 1 n-atoms: 8] score-trial 180 [ligand-score: #-1 at-score: -0.06588 r-state: [0] (atom-score: -0.008235) many-atoms-fit: 1 n-atoms: 8] score-trial 181 [ligand-score: #-1 at-score: -0.3428 r-state: [0] (atom-score: -0.04285) many-atoms-fit: 1 n-atoms: 8] score-trial 182 [ligand-score: #-1 at-score: -0.4154 r-state: [0] (atom-score: -0.05192) many-atoms-fit: 1 n-atoms: 8] score-trial 183 [ligand-score: #-1 at-score: -1.335 r-state: [0] (atom-score: -0.1669) many-atoms-fit: 1 n-atoms: 8] score-trial 184 [ligand-score: #-1 at-score: -0.6437 r-state: [0] (atom-score: -0.08047) many-atoms-fit: 1 n-atoms: 8] score-trial 185 [ligand-score: #-1 at-score: 0.3398 r-state: [0] (atom-score: 0.04248) many-atoms-fit: 1 n-atoms: 8] score-trial 186 [ligand-score: #-1 at-score: 0.6997 r-state: [0] (atom-score: 0.08746) many-atoms-fit: 1 n-atoms: 8] score-trial 187 [ligand-score: #-1 at-score: -1.967 r-state: [0] (atom-score: -0.2459) many-atoms-fit: 1 n-atoms: 8] score-trial 188 [ligand-score: #-1 at-score: 0.2542 r-state: [0] (atom-score: 0.03178) many-atoms-fit: 1 n-atoms: 8] score-trial 189 [ligand-score: #-1 at-score: 1.66 r-state: [0] (atom-score: 0.2076) many-atoms-fit: 1 n-atoms: 8] score-trial 190 [ligand-score: #-1 at-score: 1.142 r-state: [0] (atom-score: 0.1427) many-atoms-fit: 1 n-atoms: 8] score-trial 191 [ligand-score: #-1 at-score: -3.332 r-state: [0] (atom-score: -0.4165) many-atoms-fit: 1 n-atoms: 8] score-trial 192 [ligand-score: #-1 at-score: 0.7771 r-state: [0] (atom-score: 0.09714) many-atoms-fit: 1 n-atoms: 8] score-trial 193 [ligand-score: #-1 at-score: -0.7346 r-state: [0] (atom-score: -0.09183) many-atoms-fit: 1 n-atoms: 8] score-trial 194 [ligand-score: #-1 at-score: 0.02271 r-state: [0] (atom-score: 0.002839) many-atoms-fit: 1 n-atoms: 8] score-trial 195 [ligand-score: #-1 at-score: 0.6076 r-state: [0] (atom-score: 0.07595) many-atoms-fit: 1 n-atoms: 8] score-trial 196 [ligand-score: #-1 at-score: 0.1991 r-state: [0] (atom-score: 0.02489) many-atoms-fit: 1 n-atoms: 8] score-trial 197 [ligand-score: #-1 at-score: 0.4028 r-state: [0] (atom-score: 0.05036) many-atoms-fit: 1 n-atoms: 8] score-trial 198 [ligand-score: #-1 at-score: 0.258 r-state: [0] (atom-score: 0.03225) many-atoms-fit: 1 n-atoms: 8] score-trial 199 [ligand-score: #-1 at-score: -0.05276 r-state: [0] (atom-score: -0.006595) many-atoms-fit: 1 n-atoms: 8] score-trial 200 [ligand-score: #-1 at-score: 1.117 r-state: [0] (atom-score: 0.1396) many-atoms-fit: 1 n-atoms: 8] score-trial 201 [ligand-score: #-1 at-score: 0.7933 r-state: [0] (atom-score: 0.09916) many-atoms-fit: 1 n-atoms: 8] score-trial 202 [ligand-score: #-1 at-score: 1.275 r-state: [0] (atom-score: 0.1594) many-atoms-fit: 1 n-atoms: 8] score-trial 203 [ligand-score: #-1 at-score: -0.3014 r-state: [0] (atom-score: -0.03768) many-atoms-fit: 1 n-atoms: 8] score-trial 204 [ligand-score: #-1 at-score: 0.831 r-state: [0] (atom-score: 0.1039) many-atoms-fit: 1 n-atoms: 8] score-trial 205 [ligand-score: #-1 at-score: -4.301 r-state: [0] (atom-score: -0.5377) many-atoms-fit: 1 n-atoms: 8] score-trial 206 [ligand-score: #-1 at-score: 0.1632 r-state: [0] (atom-score: 0.0204) many-atoms-fit: 1 n-atoms: 8] score-trial 207 [ligand-score: #-1 at-score: 0.8964 r-state: [0] (atom-score: 0.1121) many-atoms-fit: 1 n-atoms: 8] score-trial 208 [ligand-score: #-1 at-score: 1.154 r-state: [0] (atom-score: 0.1443) many-atoms-fit: 1 n-atoms: 8] score-trial 209 [ligand-score: #-1 at-score: -0.08951 r-state: [0] (atom-score: -0.01119) many-atoms-fit: 1 n-atoms: 8] score-trial 210 [ligand-score: #-1 at-score: -0.5948 r-state: [0] (atom-score: -0.07435) many-atoms-fit: 1 n-atoms: 8] score-trial 211 [ligand-score: #-1 at-score: -1.436 r-state: [0] (atom-score: -0.1795) many-atoms-fit: 1 n-atoms: 8] score-trial 212 [ligand-score: #-1 at-score: 1.475 r-state: [0] (atom-score: 0.1844) many-atoms-fit: 1 n-atoms: 8] score-trial 213 [ligand-score: #-1 at-score: 0.6882 r-state: [0] (atom-score: 0.08602) many-atoms-fit: 1 n-atoms: 8] score-trial 214 [ligand-score: #-1 at-score: 0.2207 r-state: [0] (atom-score: 0.02759) many-atoms-fit: 1 n-atoms: 8] score-trial 215 [ligand-score: #-1 at-score: 0.884 r-state: [0] (atom-score: 0.1105) many-atoms-fit: 1 n-atoms: 8] score-trial 216 [ligand-score: #-1 at-score: 1.055 r-state: [0] (atom-score: 0.1319) many-atoms-fit: 1 n-atoms: 8] score-trial 217 [ligand-score: #-1 at-score: -1.082 r-state: [0] (atom-score: -0.1353) many-atoms-fit: 1 n-atoms: 8] score-trial 218 [ligand-score: #-1 at-score: 1.079 r-state: [0] (atom-score: 0.1349) many-atoms-fit: 1 n-atoms: 8] score-trial 219 [ligand-score: #-1 at-score: -1.056 r-state: [0] (atom-score: -0.132) many-atoms-fit: 1 n-atoms: 8] score-trial 220 [ligand-score: #-1 at-score: 0.6315 r-state: [0] (atom-score: 0.07894) many-atoms-fit: 1 n-atoms: 8] score-trial 221 [ligand-score: #-1 at-score: -0.195 r-state: [0] (atom-score: -0.02437) many-atoms-fit: 1 n-atoms: 8] score-trial 222 [ligand-score: #-1 at-score: 0.461 r-state: [0] (atom-score: 0.05763) many-atoms-fit: 1 n-atoms: 8] score-trial 223 [ligand-score: #-1 at-score: 0.1189 r-state: [0] (atom-score: 0.01486) many-atoms-fit: 1 n-atoms: 8] score-trial 224 [ligand-score: #-1 at-score: 0.08086 r-state: [0] (atom-score: 0.01011) many-atoms-fit: 1 n-atoms: 8] score-trial 225 [ligand-score: #-1 at-score: 0.3061 r-state: [0] (atom-score: 0.03826) many-atoms-fit: 1 n-atoms: 8] score-trial 226 [ligand-score: #-1 at-score: -0.9503 r-state: [0] (atom-score: -0.1188) many-atoms-fit: 1 n-atoms: 8] score-trial 227 [ligand-score: #-1 at-score: 0.95 r-state: [0] (atom-score: 0.1187) many-atoms-fit: 1 n-atoms: 8] score-trial 228 [ligand-score: #-1 at-score: 0.8845 r-state: [0] (atom-score: 0.1106) many-atoms-fit: 1 n-atoms: 8] score-trial 229 [ligand-score: #-1 at-score: -1.208 r-state: [0] (atom-score: -0.151) many-atoms-fit: 1 n-atoms: 8] score-trial 230 [ligand-score: #-1 at-score: -0.3446 r-state: [0] (atom-score: -0.04307) many-atoms-fit: 1 n-atoms: 8] score-trial 231 [ligand-score: #-1 at-score: 0.6274 r-state: [0] (atom-score: 0.07842) many-atoms-fit: 1 n-atoms: 8] score-trial 232 [ligand-score: #-1 at-score: 1.18 r-state: [0] (atom-score: 0.1475) many-atoms-fit: 1 n-atoms: 8] score-trial 233 [ligand-score: #-1 at-score: -0.2941 r-state: [0] (atom-score: -0.03676) many-atoms-fit: 1 n-atoms: 8] score-trial 234 [ligand-score: #-1 at-score: -0.2338 r-state: [0] (atom-score: -0.02923) many-atoms-fit: 1 n-atoms: 8] score-trial 235 [ligand-score: #-1 at-score: -0.8012 r-state: [0] (atom-score: -0.1002) many-atoms-fit: 1 n-atoms: 8] score-trial 236 [ligand-score: #-1 at-score: 0.7282 r-state: [0] (atom-score: 0.09102) many-atoms-fit: 1 n-atoms: 8] score-trial 237 [ligand-score: #-1 at-score: -1.392 r-state: [0] (atom-score: -0.174) many-atoms-fit: 1 n-atoms: 8] score-trial 238 [ligand-score: #-1 at-score: 0.6017 r-state: [0] (atom-score: 0.07521) many-atoms-fit: 1 n-atoms: 8] score-trial 239 [ligand-score: #-1 at-score: 1.302 r-state: [0] (atom-score: 0.1627) many-atoms-fit: 1 n-atoms: 8] score-trial 240 [ligand-score: #-1 at-score: 1.06 r-state: [0] (atom-score: 0.1324) many-atoms-fit: 1 n-atoms: 8] score-trial 241 [ligand-score: #-1 at-score: 0.5416 r-state: [0] (atom-score: 0.06771) many-atoms-fit: 1 n-atoms: 8] score-trial 242 [ligand-score: #-1 at-score: -0.1127 r-state: [0] (atom-score: -0.01409) many-atoms-fit: 1 n-atoms: 8] score-trial 243 [ligand-score: #-1 at-score: -2.155 r-state: [0] (atom-score: -0.2694) many-atoms-fit: 1 n-atoms: 8] score-trial 244 [ligand-score: #-1 at-score: -0.4239 r-state: [0] (atom-score: -0.05299) many-atoms-fit: 1 n-atoms: 8] score-trial 245 [ligand-score: #-1 at-score: -0.732 r-state: [0] (atom-score: -0.0915) many-atoms-fit: 1 n-atoms: 8] score-trial 246 [ligand-score: #-1 at-score: -1.147 r-state: [0] (atom-score: -0.1434) many-atoms-fit: 1 n-atoms: 8] score-trial 247 [ligand-score: #-1 at-score: -2.904 r-state: [0] (atom-score: -0.3629) many-atoms-fit: 1 n-atoms: 8] score-trial 248 [ligand-score: #-1 at-score: 0.8431 r-state: [0] (atom-score: 0.1054) many-atoms-fit: 1 n-atoms: 8] score-trial 249 [ligand-score: #-1 at-score: -0.6992 r-state: [0] (atom-score: -0.0874) many-atoms-fit: 1 n-atoms: 8] score-trial 250 [ligand-score: #-1 at-score: 0.9045 r-state: [0] (atom-score: 0.1131) many-atoms-fit: 1 n-atoms: 8] score-trial 251 [ligand-score: #-1 at-score: 0.7995 r-state: [0] (atom-score: 0.09993) many-atoms-fit: 1 n-atoms: 8] score-trial 252 [ligand-score: #-1 at-score: 1.037 r-state: [0] (atom-score: 0.1297) many-atoms-fit: 1 n-atoms: 8] score-trial 253 [ligand-score: #-1 at-score: -2.32 r-state: [0] (atom-score: -0.29) many-atoms-fit: 1 n-atoms: 8] score-trial 254 [ligand-score: #-1 at-score: 1.064 r-state: [0] (atom-score: 0.1331) many-atoms-fit: 1 n-atoms: 8] score-trial 255 [ligand-score: #-1 at-score: 0.5987 r-state: [0] (atom-score: 0.07483) many-atoms-fit: 1 n-atoms: 8] score-trial 256 [ligand-score: #-1 at-score: 0.1021 r-state: [0] (atom-score: 0.01276) many-atoms-fit: 1 n-atoms: 8] score-trial 257 [ligand-score: #-1 at-score: 0.2722 r-state: [0] (atom-score: 0.03403) many-atoms-fit: 1 n-atoms: 8] score-trial 258 [ligand-score: #-1 at-score: -0.342 r-state: [0] (atom-score: -0.04275) many-atoms-fit: 1 n-atoms: 8] score-trial 259 [ligand-score: #-1 at-score: -2.277 r-state: [0] (atom-score: -0.2846) many-atoms-fit: 1 n-atoms: 8] score-trial 260 [ligand-score: #-1 at-score: -0.6342 r-state: [0] (atom-score: -0.07928) many-atoms-fit: 1 n-atoms: 8] score-trial 261 [ligand-score: #-1 at-score: 0.2928 r-state: [0] (atom-score: 0.03661) many-atoms-fit: 1 n-atoms: 8] score-trial 262 [ligand-score: #-1 at-score: 0.8067 r-state: [0] (atom-score: 0.1008) many-atoms-fit: 1 n-atoms: 8] score-trial 263 [ligand-score: #-1 at-score: -0.7809 r-state: [0] (atom-score: -0.09762) many-atoms-fit: 1 n-atoms: 8] score-trial 264 [ligand-score: #-1 at-score: 0.3034 r-state: [0] (atom-score: 0.03792) many-atoms-fit: 1 n-atoms: 8] score-trial 265 [ligand-score: #-1 at-score: -1.138 r-state: [0] (atom-score: -0.1422) many-atoms-fit: 1 n-atoms: 8] score-trial 266 [ligand-score: #-1 at-score: 1.422 r-state: [0] (atom-score: 0.1777) many-atoms-fit: 1 n-atoms: 8] score-trial 267 [ligand-score: #-1 at-score: 0.7982 r-state: [0] (atom-score: 0.09977) many-atoms-fit: 1 n-atoms: 8] score-trial 268 [ligand-score: #-1 at-score: -0.3385 r-state: [0] (atom-score: -0.04231) many-atoms-fit: 1 n-atoms: 8] score-trial 269 [ligand-score: #-1 at-score: -3.593 r-state: [0] (atom-score: -0.4491) many-atoms-fit: 1 n-atoms: 8] score-trial 270 [ligand-score: #-1 at-score: 0.04282 r-state: [0] (atom-score: 0.005352) many-atoms-fit: 1 n-atoms: 8] score-trial 271 [ligand-score: #-1 at-score: -0.09807 r-state: [0] (atom-score: -0.01226) many-atoms-fit: 1 n-atoms: 8] score-trial 272 [ligand-score: #-1 at-score: -2.34 r-state: [0] (atom-score: -0.2925) many-atoms-fit: 1 n-atoms: 8] score-trial 273 [ligand-score: #-1 at-score: -1.434 r-state: [0] (atom-score: -0.1792) many-atoms-fit: 1 n-atoms: 8] score-trial 274 [ligand-score: #-1 at-score: 1.578 r-state: [0] (atom-score: 0.1973) many-atoms-fit: 1 n-atoms: 8] score-trial 275 [ligand-score: #-1 at-score: 0.4959 r-state: [0] (atom-score: 0.06198) many-atoms-fit: 1 n-atoms: 8] score-trial 276 [ligand-score: #-1 at-score: -1.861 r-state: [0] (atom-score: -0.2326) many-atoms-fit: 1 n-atoms: 8] score-trial 277 [ligand-score: #-1 at-score: -2.59 r-state: [0] (atom-score: -0.3237) many-atoms-fit: 1 n-atoms: 8] score-trial 278 [ligand-score: #-1 at-score: -0.3093 r-state: [0] (atom-score: -0.03866) many-atoms-fit: 1 n-atoms: 8] score-trial 279 [ligand-score: #-1 at-score: 0.6597 r-state: [0] (atom-score: 0.08246) many-atoms-fit: 1 n-atoms: 8] score-trial 280 [ligand-score: #-1 at-score: -0.86 r-state: [0] (atom-score: -0.1075) many-atoms-fit: 1 n-atoms: 8] score-trial 281 [ligand-score: #-1 at-score: 0.2436 r-state: [0] (atom-score: 0.03045) many-atoms-fit: 1 n-atoms: 8] score-trial 282 [ligand-score: #-1 at-score: 0.4883 r-state: [0] (atom-score: 0.06104) many-atoms-fit: 1 n-atoms: 8] score-trial 283 [ligand-score: #-1 at-score: -0.6251 r-state: [0] (atom-score: -0.07813) many-atoms-fit: 1 n-atoms: 8] score-trial 284 [ligand-score: #-1 at-score: -1.771 r-state: [0] (atom-score: -0.2214) many-atoms-fit: 1 n-atoms: 8] score-trial 285 [ligand-score: #-1 at-score: -0.5816 r-state: [0] (atom-score: -0.0727) many-atoms-fit: 1 n-atoms: 8] score-trial 286 [ligand-score: #-1 at-score: 0.6972 r-state: [0] (atom-score: 0.08716) many-atoms-fit: 1 n-atoms: 8] score-trial 287 [ligand-score: #-1 at-score: 1.127 r-state: [0] (atom-score: 0.1408) many-atoms-fit: 1 n-atoms: 8] score-trial 288 [ligand-score: #-1 at-score: 0.7938 r-state: [0] (atom-score: 0.09923) many-atoms-fit: 1 n-atoms: 8] score-trial 289 [ligand-score: #-1 at-score: -1.558 r-state: [0] (atom-score: -0.1948) many-atoms-fit: 1 n-atoms: 8] score-trial 290 [ligand-score: #-1 at-score: -0.6006 r-state: [0] (atom-score: -0.07507) many-atoms-fit: 1 n-atoms: 8] score-trial 291 [ligand-score: #-1 at-score: -1.101 r-state: [0] (atom-score: -0.1376) many-atoms-fit: 1 n-atoms: 8] score-trial 292 [ligand-score: #-1 at-score: 0.2143 r-state: [0] (atom-score: 0.02679) many-atoms-fit: 1 n-atoms: 8] score-trial 293 [ligand-score: #-1 at-score: 0.7853 r-state: [0] (atom-score: 0.09816) many-atoms-fit: 1 n-atoms: 8] score-trial 294 [ligand-score: #-1 at-score: -1.843 r-state: [0] (atom-score: -0.2303) many-atoms-fit: 1 n-atoms: 8] score-trial 295 [ligand-score: #-1 at-score: 0.9221 r-state: [0] (atom-score: 0.1153) many-atoms-fit: 1 n-atoms: 8] score-trial 296 [ligand-score: #-1 at-score: -1.984 r-state: [0] (atom-score: -0.248) many-atoms-fit: 1 n-atoms: 8] score-trial 297 [ligand-score: #-1 at-score: -2.059 r-state: [0] (atom-score: -0.2573) many-atoms-fit: 1 n-atoms: 8] score-trial 298 [ligand-score: #-1 at-score: 0.5456 r-state: [0] (atom-score: 0.0682) many-atoms-fit: 1 n-atoms: 8] score-trial 299 [ligand-score: #-1 at-score: 0.3859 r-state: [0] (atom-score: 0.04824) many-atoms-fit: 1 n-atoms: 8] score-trial 300 [ligand-score: #-1 at-score: -2.615 r-state: [0] (atom-score: -0.3269) many-atoms-fit: 1 n-atoms: 8] score-trial 301 [ligand-score: #-1 at-score: 0.3068 r-state: [0] (atom-score: 0.03836) many-atoms-fit: 1 n-atoms: 8] score-trial 302 [ligand-score: #-1 at-score: -0.4585 r-state: [0] (atom-score: -0.05731) many-atoms-fit: 1 n-atoms: 8] score-trial 303 [ligand-score: #-1 at-score: -0.6561 r-state: [0] (atom-score: -0.08201) many-atoms-fit: 1 n-atoms: 8] score-trial 304 [ligand-score: #-1 at-score: -0.4901 r-state: [0] (atom-score: -0.06126) many-atoms-fit: 1 n-atoms: 8] score-trial 305 [ligand-score: #-1 at-score: 0.9408 r-state: [0] (atom-score: 0.1176) many-atoms-fit: 1 n-atoms: 8] score-trial 306 [ligand-score: #-1 at-score: -0.9059 r-state: [0] (atom-score: -0.1132) many-atoms-fit: 1 n-atoms: 8] score-trial 307 [ligand-score: #-1 at-score: -0.7342 r-state: [0] (atom-score: -0.09178) many-atoms-fit: 1 n-atoms: 8] score-trial 308 [ligand-score: #-1 at-score: 0.08563 r-state: [0] (atom-score: 0.0107) many-atoms-fit: 1 n-atoms: 8] score-trial 309 [ligand-score: #-1 at-score: 0.1364 r-state: [0] (atom-score: 0.01705) many-atoms-fit: 1 n-atoms: 8] score-trial 310 [ligand-score: #-1 at-score: -0.07584 r-state: [0] (atom-score: -0.00948) many-atoms-fit: 1 n-atoms: 8] score-trial 311 [ligand-score: #-1 at-score: -2.882 r-state: [0] (atom-score: -0.3603) many-atoms-fit: 1 n-atoms: 8] score-trial 312 [ligand-score: #-1 at-score: 1.077 r-state: [0] (atom-score: 0.1346) many-atoms-fit: 1 n-atoms: 8] score-trial 313 [ligand-score: #-1 at-score: 0.662 r-state: [0] (atom-score: 0.08275) many-atoms-fit: 1 n-atoms: 8] score-trial 314 [ligand-score: #-1 at-score: -1.896 r-state: [0] (atom-score: -0.237) many-atoms-fit: 1 n-atoms: 8] score-trial 315 [ligand-score: #-1 at-score: 0.6967 r-state: [0] (atom-score: 0.08709) many-atoms-fit: 1 n-atoms: 8] score-trial 316 [ligand-score: #-1 at-score: -3.48 r-state: [0] (atom-score: -0.435) many-atoms-fit: 1 n-atoms: 8] score-trial 317 [ligand-score: #-1 at-score: -0.5171 r-state: [0] (atom-score: -0.06463) many-atoms-fit: 1 n-atoms: 8] score-trial 318 [ligand-score: #-1 at-score: 0.7673 r-state: [0] (atom-score: 0.09591) many-atoms-fit: 1 n-atoms: 8] score-trial 319 [ligand-score: #-1 at-score: -0.09996 r-state: [0] (atom-score: -0.01249) many-atoms-fit: 1 n-atoms: 8] score-trial 320 [ligand-score: #-1 at-score: -0.2744 r-state: [0] (atom-score: -0.0343) many-atoms-fit: 1 n-atoms: 8] score-trial 321 [ligand-score: #-1 at-score: -0.2163 r-state: [0] (atom-score: -0.02704) many-atoms-fit: 1 n-atoms: 8] score-trial 322 [ligand-score: #-1 at-score: -1.495 r-state: [0] (atom-score: -0.1869) many-atoms-fit: 1 n-atoms: 8] score-trial 323 [ligand-score: #-1 at-score: 1.446 r-state: [0] (atom-score: 0.1807) many-atoms-fit: 1 n-atoms: 8] score-trial 324 [ligand-score: #-1 at-score: 1.326 r-state: [0] (atom-score: 0.1657) many-atoms-fit: 1 n-atoms: 8] score-trial 325 [ligand-score: #-1 at-score: 1.638 r-state: [0] (atom-score: 0.2048) many-atoms-fit: 1 n-atoms: 8] score-trial 326 [ligand-score: #-1 at-score: -1.813 r-state: [0] (atom-score: -0.2266) many-atoms-fit: 1 n-atoms: 8] score-trial 327 [ligand-score: #-1 at-score: 0.5979 r-state: [0] (atom-score: 0.07474) many-atoms-fit: 1 n-atoms: 8] score-trial 328 [ligand-score: #-1 at-score: -0.7848 r-state: [0] (atom-score: -0.09809) many-atoms-fit: 1 n-atoms: 8] score-trial 329 [ligand-score: #-1 at-score: 0.4684 r-state: [0] (atom-score: 0.05855) many-atoms-fit: 1 n-atoms: 8] score-trial 330 [ligand-score: #-1 at-score: 0.5691 r-state: [0] (atom-score: 0.07114) many-atoms-fit: 1 n-atoms: 8] score-trial 331 [ligand-score: #-1 at-score: 0.8996 r-state: [0] (atom-score: 0.1125) many-atoms-fit: 1 n-atoms: 8] score-trial 332 [ligand-score: #-1 at-score: -4.562 r-state: [0] (atom-score: -0.5703) many-atoms-fit: 1 n-atoms: 8] score-trial 333 [ligand-score: #-1 at-score: 0.6786 r-state: [0] (atom-score: 0.08483) many-atoms-fit: 1 n-atoms: 8] score-trial 334 [ligand-score: #-1 at-score: 0.1021 r-state: [0] (atom-score: 0.01276) many-atoms-fit: 1 n-atoms: 8] score-trial 335 [ligand-score: #-1 at-score: -1.659 r-state: [0] (atom-score: -0.2074) many-atoms-fit: 1 n-atoms: 8] score-trial 336 [ligand-score: #-1 at-score: 0.6021 r-state: [0] (atom-score: 0.07526) many-atoms-fit: 1 n-atoms: 8] score-trial 337 [ligand-score: #-1 at-score: 0.8679 r-state: [0] (atom-score: 0.1085) many-atoms-fit: 1 n-atoms: 8] score-trial 338 [ligand-score: #-1 at-score: -0.201 r-state: [0] (atom-score: -0.02512) many-atoms-fit: 1 n-atoms: 8] score-trial 339 [ligand-score: #-1 at-score: 1.47 r-state: [0] (atom-score: 0.1838) many-atoms-fit: 1 n-atoms: 8] score-trial 340 [ligand-score: #-1 at-score: 1.762 r-state: [0] (atom-score: 0.2203) many-atoms-fit: 1 n-atoms: 8] score-trial 341 [ligand-score: #-1 at-score: -0.5613 r-state: [0] (atom-score: -0.07017) many-atoms-fit: 1 n-atoms: 8] score-trial 342 [ligand-score: #-1 at-score: 1.191 r-state: [0] (atom-score: 0.1488) many-atoms-fit: 1 n-atoms: 8] score-trial 343 [ligand-score: #-1 at-score: 0.5144 r-state: [0] (atom-score: 0.0643) many-atoms-fit: 1 n-atoms: 8] score-trial 344 [ligand-score: #-1 at-score: -0.6494 r-state: [0] (atom-score: -0.08118) many-atoms-fit: 1 n-atoms: 8] score-trial 345 [ligand-score: #-1 at-score: 0.3142 r-state: [0] (atom-score: 0.03927) many-atoms-fit: 1 n-atoms: 8] score-trial 346 [ligand-score: #-1 at-score: 0.9285 r-state: [0] (atom-score: 0.1161) many-atoms-fit: 1 n-atoms: 8] score-trial 347 [ligand-score: #-1 at-score: -1.785 r-state: [0] (atom-score: -0.2231) many-atoms-fit: 1 n-atoms: 8] score-trial 348 [ligand-score: #-1 at-score: -2.606 r-state: [0] (atom-score: -0.3258) many-atoms-fit: 1 n-atoms: 8] score-trial 349 [ligand-score: #-1 at-score: 1.792 r-state: [0] (atom-score: 0.2241) many-atoms-fit: 1 n-atoms: 8] score-trial 350 [ligand-score: #-1 at-score: 1.347 r-state: [0] (atom-score: 0.1683) many-atoms-fit: 1 n-atoms: 8] score-trial 351 [ligand-score: #-1 at-score: -1.123 r-state: [0] (atom-score: -0.1403) many-atoms-fit: 1 n-atoms: 8] score-trial 352 [ligand-score: #-1 at-score: 1.271 r-state: [0] (atom-score: 0.1588) many-atoms-fit: 1 n-atoms: 8] score-trial 353 [ligand-score: #-1 at-score: 1.466 r-state: [0] (atom-score: 0.1833) many-atoms-fit: 1 n-atoms: 8] score-trial 354 [ligand-score: #-1 at-score: -0.5437 r-state: [0] (atom-score: -0.06796) many-atoms-fit: 1 n-atoms: 8] score-trial 355 [ligand-score: #-1 at-score: -0.3438 r-state: [0] (atom-score: -0.04298) many-atoms-fit: 1 n-atoms: 8] score-trial 356 [ligand-score: #-1 at-score: -1.587 r-state: [0] (atom-score: -0.1983) many-atoms-fit: 1 n-atoms: 8] score-trial 357 [ligand-score: #-1 at-score: 0.4759 r-state: [0] (atom-score: 0.05949) many-atoms-fit: 1 n-atoms: 8] score-trial 358 [ligand-score: #-1 at-score: 0.5302 r-state: [0] (atom-score: 0.06627) many-atoms-fit: 1 n-atoms: 8] score-trial 359 [ligand-score: #-1 at-score: 1.646 r-state: [0] (atom-score: 0.2057) many-atoms-fit: 1 n-atoms: 8] score-trial 360 [ligand-score: #-1 at-score: -0.07495 r-state: [0] (atom-score: -0.009369) many-atoms-fit: 1 n-atoms: 8] score-trial 361 [ligand-score: #-1 at-score: 1.08 r-state: [0] (atom-score: 0.135) many-atoms-fit: 1 n-atoms: 8] score-trial 362 [ligand-score: #-1 at-score: 1.046 r-state: [0] (atom-score: 0.1307) many-atoms-fit: 1 n-atoms: 8] score-trial 363 [ligand-score: #-1 at-score: -0.009612 r-state: [0] (atom-score: -0.001202) many-atoms-fit: 1 n-atoms: 8] score-trial 364 [ligand-score: #-1 at-score: 1.726 r-state: [0] (atom-score: 0.2158) many-atoms-fit: 1 n-atoms: 8] score-trial 365 [ligand-score: #-1 at-score: 0.006592 r-state: [0] (atom-score: 0.000824) many-atoms-fit: 1 n-atoms: 8] score-trial 366 [ligand-score: #-1 at-score: -0.08262 r-state: [0] (atom-score: -0.01033) many-atoms-fit: 1 n-atoms: 8] score-trial 367 [ligand-score: #-1 at-score: 1.055 r-state: [0] (atom-score: 0.1319) many-atoms-fit: 1 n-atoms: 8] score-trial 368 [ligand-score: #-1 at-score: -0.859 r-state: [0] (atom-score: -0.1074) many-atoms-fit: 1 n-atoms: 8] score-trial 369 [ligand-score: #-1 at-score: 0.4542 r-state: [0] (atom-score: 0.05677) many-atoms-fit: 1 n-atoms: 8] score-trial 370 [ligand-score: #-1 at-score: -0.4847 r-state: [0] (atom-score: -0.06059) many-atoms-fit: 1 n-atoms: 8] score-trial 371 [ligand-score: #-1 at-score: 2.054 r-state: [0] (atom-score: 0.2568) many-atoms-fit: 1 n-atoms: 8] score-trial 372 [ligand-score: #-1 at-score: -0.1825 r-state: [0] (atom-score: -0.02281) many-atoms-fit: 1 n-atoms: 8] score-trial 373 [ligand-score: #-1 at-score: 0.324 r-state: [0] (atom-score: 0.0405) many-atoms-fit: 1 n-atoms: 8] score-trial 374 [ligand-score: #-1 at-score: 0.2212 r-state: [0] (atom-score: 0.02765) many-atoms-fit: 1 n-atoms: 8] score-trial 375 [ligand-score: #-1 at-score: 1.575 r-state: [0] (atom-score: 0.1969) many-atoms-fit: 1 n-atoms: 8] score-trial 376 [ligand-score: #-1 at-score: 1.113 r-state: [0] (atom-score: 0.1391) many-atoms-fit: 1 n-atoms: 8] score-trial 377 [ligand-score: #-1 at-score: -2.652 r-state: [0] (atom-score: -0.3315) many-atoms-fit: 1 n-atoms: 8] score-trial 378 [ligand-score: #-1 at-score: 1.022 r-state: [0] (atom-score: 0.1277) many-atoms-fit: 1 n-atoms: 8] score-trial 379 [ligand-score: #-1 at-score: 0.3413 r-state: [0] (atom-score: 0.04266) many-atoms-fit: 1 n-atoms: 8] score-trial 380 [ligand-score: #-1 at-score: -0.3756 r-state: [0] (atom-score: -0.04695) many-atoms-fit: 1 n-atoms: 8] score-trial 381 [ligand-score: #-1 at-score: -0.776 r-state: [0] (atom-score: -0.097) many-atoms-fit: 1 n-atoms: 8] score-trial 382 [ligand-score: #-1 at-score: 0.1906 r-state: [0] (atom-score: 0.02383) many-atoms-fit: 1 n-atoms: 8] score-trial 383 [ligand-score: #-1 at-score: -0.319 r-state: [0] (atom-score: -0.03988) many-atoms-fit: 1 n-atoms: 8] score-trial 384 [ligand-score: #-1 at-score: -2.027 r-state: [0] (atom-score: -0.2534) many-atoms-fit: 1 n-atoms: 8] score-trial 385 [ligand-score: #-1 at-score: 0.963 r-state: [0] (atom-score: 0.1204) many-atoms-fit: 1 n-atoms: 8] score-trial 386 [ligand-score: #-1 at-score: 0.348 r-state: [0] (atom-score: 0.04349) many-atoms-fit: 1 n-atoms: 8] score-trial 387 [ligand-score: #-1 at-score: -1.506 r-state: [0] (atom-score: -0.1883) many-atoms-fit: 1 n-atoms: 8] score-trial 388 [ligand-score: #-1 at-score: -0.6621 r-state: [0] (atom-score: -0.08276) many-atoms-fit: 1 n-atoms: 8] score-trial 389 [ligand-score: #-1 at-score: 1.377 r-state: [0] (atom-score: 0.1722) many-atoms-fit: 1 n-atoms: 8] score-trial 390 [ligand-score: #-1 at-score: -3.025 r-state: [0] (atom-score: -0.3781) many-atoms-fit: 1 n-atoms: 8] score-trial 391 [ligand-score: #-1 at-score: -1.306 r-state: [0] (atom-score: -0.1632) many-atoms-fit: 1 n-atoms: 8] score-trial 392 [ligand-score: #-1 at-score: -0.641 r-state: [0] (atom-score: -0.08013) many-atoms-fit: 1 n-atoms: 8] score-trial 393 [ligand-score: #-1 at-score: 0.5377 r-state: [0] (atom-score: 0.06721) many-atoms-fit: 1 n-atoms: 8] score-trial 394 [ligand-score: #-1 at-score: -0.9999 r-state: [0] (atom-score: -0.125) many-atoms-fit: 1 n-atoms: 8] score-trial 395 [ligand-score: #-1 at-score: -0.945 r-state: [0] (atom-score: -0.1181) many-atoms-fit: 1 n-atoms: 8] score-trial 396 [ligand-score: #-1 at-score: 0.2863 r-state: [0] (atom-score: 0.03579) many-atoms-fit: 1 n-atoms: 8] score-trial 397 [ligand-score: #-1 at-score: -0.08676 r-state: [0] (atom-score: -0.01084) many-atoms-fit: 1 n-atoms: 8] score-trial 398 [ligand-score: #-1 at-score: 1.187 r-state: [0] (atom-score: 0.1483) many-atoms-fit: 1 n-atoms: 8] score-trial 399 [ligand-score: #-1 at-score: 1.566 r-state: [0] (atom-score: 0.1957) many-atoms-fit: 1 n-atoms: 8] score-trial 400 [ligand-score: #-1 at-score: 0.3443 r-state: [0] (atom-score: 0.04303) many-atoms-fit: 1 n-atoms: 8] score-trial 401 [ligand-score: #-1 at-score: 0.4666 r-state: [0] (atom-score: 0.05832) many-atoms-fit: 1 n-atoms: 8] score-trial 402 [ligand-score: #-1 at-score: -0.02383 r-state: [0] (atom-score: -0.002979) many-atoms-fit: 1 n-atoms: 8] score-trial 403 [ligand-score: #-1 at-score: -3.137 r-state: [0] (atom-score: -0.3921) many-atoms-fit: 1 n-atoms: 8] score-trial 404 [ligand-score: #-1 at-score: 1.092 r-state: [0] (atom-score: 0.1366) many-atoms-fit: 1 n-atoms: 8] score-trial 405 [ligand-score: #-1 at-score: -1.811 r-state: [0] (atom-score: -0.2264) many-atoms-fit: 1 n-atoms: 8] score-trial 406 [ligand-score: #-1 at-score: 0.4764 r-state: [0] (atom-score: 0.05954) many-atoms-fit: 1 n-atoms: 8] score-trial 407 [ligand-score: #-1 at-score: -0.3666 r-state: [0] (atom-score: -0.04582) many-atoms-fit: 1 n-atoms: 8] score-trial 408 [ligand-score: #-1 at-score: 0.7967 r-state: [0] (atom-score: 0.09959) many-atoms-fit: 1 n-atoms: 8] score-trial 409 [ligand-score: #-1 at-score: 0.01924 r-state: [0] (atom-score: 0.002405) many-atoms-fit: 1 n-atoms: 8] score-trial 410 [ligand-score: #-1 at-score: 0.3518 r-state: [0] (atom-score: 0.04398) many-atoms-fit: 1 n-atoms: 8] score-trial 411 [ligand-score: #-1 at-score: -1.014 r-state: [0] (atom-score: -0.1267) many-atoms-fit: 1 n-atoms: 8] score-trial 412 [ligand-score: #-1 at-score: 0.1738 r-state: [0] (atom-score: 0.02173) many-atoms-fit: 1 n-atoms: 8] score-trial 413 [ligand-score: #-1 at-score: -0.353 r-state: [0] (atom-score: -0.04412) many-atoms-fit: 1 n-atoms: 8] score-trial 414 [ligand-score: #-1 at-score: 0.4044 r-state: [0] (atom-score: 0.05055) many-atoms-fit: 1 n-atoms: 8] score-trial 415 [ligand-score: #-1 at-score: 0.6734 r-state: [0] (atom-score: 0.08417) many-atoms-fit: 1 n-atoms: 8] score-trial 416 [ligand-score: #-1 at-score: -2.347 r-state: [0] (atom-score: -0.2933) many-atoms-fit: 1 n-atoms: 8] score-trial 417 [ligand-score: #-1 at-score: 0.07774 r-state: [0] (atom-score: 0.009718) many-atoms-fit: 1 n-atoms: 8] score-trial 418 [ligand-score: #-1 at-score: -0.391 r-state: [0] (atom-score: -0.04887) many-atoms-fit: 1 n-atoms: 8] score-trial 419 [ligand-score: #-1 at-score: -1.393 r-state: [0] (atom-score: -0.1741) many-atoms-fit: 1 n-atoms: 8] score-trial 420 [ligand-score: #-1 at-score: -1.249 r-state: [0] (atom-score: -0.1561) many-atoms-fit: 1 n-atoms: 8] score-trial 421 [ligand-score: #-1 at-score: -0.01637 r-state: [0] (atom-score: -0.002047) many-atoms-fit: 1 n-atoms: 8] score-trial 422 [ligand-score: #-1 at-score: -0.28 r-state: [0] (atom-score: -0.035) many-atoms-fit: 1 n-atoms: 8] score-trial 423 [ligand-score: #-1 at-score: 0.8924 r-state: [0] (atom-score: 0.1116) many-atoms-fit: 1 n-atoms: 8] score-trial 424 [ligand-score: #-1 at-score: -0.07824 r-state: [0] (atom-score: -0.00978) many-atoms-fit: 1 n-atoms: 8] score-trial 425 [ligand-score: #-1 at-score: 0.7999 r-state: [0] (atom-score: 0.09999) many-atoms-fit: 1 n-atoms: 8] score-trial 426 [ligand-score: #-1 at-score: 1.41 r-state: [0] (atom-score: 0.1762) many-atoms-fit: 1 n-atoms: 8] score-trial 427 [ligand-score: #-1 at-score: -1.615 r-state: [0] (atom-score: -0.2019) many-atoms-fit: 1 n-atoms: 8] score-trial 428 [ligand-score: #-1 at-score: -1.879 r-state: [0] (atom-score: -0.2349) many-atoms-fit: 1 n-atoms: 8] score-trial 429 [ligand-score: #-1 at-score: -2.171 r-state: [0] (atom-score: -0.2714) many-atoms-fit: 1 n-atoms: 8] score-trial 430 [ligand-score: #-1 at-score: 0.8028 r-state: [0] (atom-score: 0.1004) many-atoms-fit: 1 n-atoms: 8] score-trial 431 [ligand-score: #-1 at-score: 0.5011 r-state: [0] (atom-score: 0.06264) many-atoms-fit: 1 n-atoms: 8] score-trial 432 [ligand-score: #-1 at-score: -0.4714 r-state: [0] (atom-score: -0.05892) many-atoms-fit: 1 n-atoms: 8] score-trial 433 [ligand-score: #-1 at-score: 0.5986 r-state: [0] (atom-score: 0.07483) many-atoms-fit: 1 n-atoms: 8] score-trial 434 [ligand-score: #-1 at-score: -0.7955 r-state: [0] (atom-score: -0.09944) many-atoms-fit: 1 n-atoms: 8] score-trial 435 [ligand-score: #-1 at-score: 0.3297 r-state: [0] (atom-score: 0.04122) many-atoms-fit: 1 n-atoms: 8] score-trial 436 [ligand-score: #-1 at-score: 1.233 r-state: [0] (atom-score: 0.1541) many-atoms-fit: 1 n-atoms: 8] score-trial 437 [ligand-score: #-1 at-score: 0.7335 r-state: [0] (atom-score: 0.09169) many-atoms-fit: 1 n-atoms: 8] score-trial 438 [ligand-score: #-1 at-score: 0.6279 r-state: [0] (atom-score: 0.07849) many-atoms-fit: 1 n-atoms: 8] score-trial 439 [ligand-score: #-1 at-score: -0.3348 r-state: [0] (atom-score: -0.04186) many-atoms-fit: 1 n-atoms: 8] score-trial 440 [ligand-score: #-1 at-score: 0.868 r-state: [0] (atom-score: 0.1085) many-atoms-fit: 1 n-atoms: 8] score-trial 441 [ligand-score: #-1 at-score: 1.132 r-state: [0] (atom-score: 0.1415) many-atoms-fit: 1 n-atoms: 8] score-trial 442 [ligand-score: #-1 at-score: 1.419 r-state: [0] (atom-score: 0.1774) many-atoms-fit: 1 n-atoms: 8] score-trial 443 [ligand-score: #-1 at-score: -0.5472 r-state: [0] (atom-score: -0.06839) many-atoms-fit: 1 n-atoms: 8] score-trial 444 [ligand-score: #-1 at-score: -2.415 r-state: [0] (atom-score: -0.3019) many-atoms-fit: 1 n-atoms: 8] score-trial 445 [ligand-score: #-1 at-score: -3.085 r-state: [0] (atom-score: -0.3857) many-atoms-fit: 1 n-atoms: 8] score-trial 446 [ligand-score: #-1 at-score: 0.9374 r-state: [0] (atom-score: 0.1172) many-atoms-fit: 1 n-atoms: 8] score-trial 447 [ligand-score: #-1 at-score: 0.695 r-state: [0] (atom-score: 0.08687) many-atoms-fit: 1 n-atoms: 8] score-trial 448 [ligand-score: #-1 at-score: 0.02914 r-state: [0] (atom-score: 0.003643) many-atoms-fit: 1 n-atoms: 8] score-trial 449 [ligand-score: #-1 at-score: -1.677 r-state: [0] (atom-score: -0.2097) many-atoms-fit: 1 n-atoms: 8] score-trial 450 [ligand-score: #-1 at-score: -0.0852 r-state: [0] (atom-score: -0.01065) many-atoms-fit: 1 n-atoms: 8] score-trial 451 [ligand-score: #-1 at-score: -0.2044 r-state: [0] (atom-score: -0.02555) many-atoms-fit: 1 n-atoms: 8] score-trial 452 [ligand-score: #-1 at-score: 1.182 r-state: [0] (atom-score: 0.1477) many-atoms-fit: 1 n-atoms: 8] score-trial 453 [ligand-score: #-1 at-score: -0.579 r-state: [0] (atom-score: -0.07238) many-atoms-fit: 1 n-atoms: 8] score-trial 454 [ligand-score: #-1 at-score: -0.6996 r-state: [0] (atom-score: -0.08745) many-atoms-fit: 1 n-atoms: 8] score-trial 455 [ligand-score: #-1 at-score: -1.417 r-state: [0] (atom-score: -0.1771) many-atoms-fit: 1 n-atoms: 8] score-trial 456 [ligand-score: #-1 at-score: 0.6321 r-state: [0] (atom-score: 0.07901) many-atoms-fit: 1 n-atoms: 8] score-trial 457 [ligand-score: #-1 at-score: -0.4343 r-state: [0] (atom-score: -0.05429) many-atoms-fit: 1 n-atoms: 8] score-trial 458 [ligand-score: #-1 at-score: -0.3089 r-state: [0] (atom-score: -0.03862) many-atoms-fit: 1 n-atoms: 8] score-trial 459 [ligand-score: #-1 at-score: 0.3185 r-state: [0] (atom-score: 0.03981) many-atoms-fit: 1 n-atoms: 8] score-trial 460 [ligand-score: #-1 at-score: -0.307 r-state: [0] (atom-score: -0.03837) many-atoms-fit: 1 n-atoms: 8] score-trial 461 [ligand-score: #-1 at-score: 1.256 r-state: [0] (atom-score: 0.157) many-atoms-fit: 1 n-atoms: 8] score-trial 462 [ligand-score: #-1 at-score: -0.08541 r-state: [0] (atom-score: -0.01068) many-atoms-fit: 1 n-atoms: 8] score-trial 463 [ligand-score: #-1 at-score: 1.218 r-state: [0] (atom-score: 0.1522) many-atoms-fit: 1 n-atoms: 8] score-trial 464 [ligand-score: #-1 at-score: 0.0618 r-state: [0] (atom-score: 0.007725) many-atoms-fit: 1 n-atoms: 8] score-trial 465 [ligand-score: #-1 at-score: -1.269 r-state: [0] (atom-score: -0.1586) many-atoms-fit: 1 n-atoms: 8] score-trial 466 [ligand-score: #-1 at-score: 0.509 r-state: [0] (atom-score: 0.06363) many-atoms-fit: 1 n-atoms: 8] score-trial 467 [ligand-score: #-1 at-score: 0.4294 r-state: [0] (atom-score: 0.05368) many-atoms-fit: 1 n-atoms: 8] score-trial 468 [ligand-score: #-1 at-score: -1.087 r-state: [0] (atom-score: -0.1359) many-atoms-fit: 1 n-atoms: 8] score-trial 469 [ligand-score: #-1 at-score: -2.29 r-state: [0] (atom-score: -0.2863) many-atoms-fit: 1 n-atoms: 8] score-trial 470 [ligand-score: #-1 at-score: -0.6316 r-state: [0] (atom-score: -0.07895) many-atoms-fit: 1 n-atoms: 8] score-trial 471 [ligand-score: #-1 at-score: 0.2799 r-state: [0] (atom-score: 0.03499) many-atoms-fit: 1 n-atoms: 8] score-trial 472 [ligand-score: #-1 at-score: -0.2191 r-state: [0] (atom-score: -0.02739) many-atoms-fit: 1 n-atoms: 8] score-trial 473 [ligand-score: #-1 at-score: 1.525 r-state: [0] (atom-score: 0.1907) many-atoms-fit: 1 n-atoms: 8] score-trial 474 [ligand-score: #-1 at-score: -0.08344 r-state: [0] (atom-score: -0.01043) many-atoms-fit: 1 n-atoms: 8] score-trial 475 [ligand-score: #-1 at-score: -0.2813 r-state: [0] (atom-score: -0.03516) many-atoms-fit: 1 n-atoms: 8] score-trial 476 [ligand-score: #-1 at-score: 0.09881 r-state: [0] (atom-score: 0.01235) many-atoms-fit: 1 n-atoms: 8] score-trial 477 [ligand-score: #-1 at-score: -2.055 r-state: [0] (atom-score: -0.2569) many-atoms-fit: 1 n-atoms: 8] score-trial 478 [ligand-score: #-1 at-score: 1.29 r-state: [0] (atom-score: 0.1612) many-atoms-fit: 1 n-atoms: 8] score-trial 479 [ligand-score: #-1 at-score: -3.096 r-state: [0] (atom-score: -0.3869) many-atoms-fit: 1 n-atoms: 8] score-trial 480 [ligand-score: #-1 at-score: 0.265 r-state: [0] (atom-score: 0.03313) many-atoms-fit: 1 n-atoms: 8] score-trial 481 [ligand-score: #-1 at-score: 1.519 r-state: [0] (atom-score: 0.1899) many-atoms-fit: 1 n-atoms: 8] score-trial 482 [ligand-score: #-1 at-score: -0.5586 r-state: [0] (atom-score: -0.06983) many-atoms-fit: 1 n-atoms: 8] score-trial 483 [ligand-score: #-1 at-score: 1.246 r-state: [0] (atom-score: 0.1558) many-atoms-fit: 1 n-atoms: 8] score-trial 484 [ligand-score: #-1 at-score: 1.04 r-state: [0] (atom-score: 0.13) many-atoms-fit: 1 n-atoms: 8] score-trial 485 [ligand-score: #-1 at-score: -0.6301 r-state: [0] (atom-score: -0.07876) many-atoms-fit: 1 n-atoms: 8] score-trial 486 [ligand-score: #-1 at-score: 1.433 r-state: [0] (atom-score: 0.1792) many-atoms-fit: 1 n-atoms: 8] score-trial 487 [ligand-score: #-1 at-score: 0.2709 r-state: [0] (atom-score: 0.03386) many-atoms-fit: 1 n-atoms: 8] score-trial 488 [ligand-score: #-1 at-score: 0.8473 r-state: [0] (atom-score: 0.1059) many-atoms-fit: 1 n-atoms: 8] score-trial 489 [ligand-score: #-1 at-score: 0.5187 r-state: [0] (atom-score: 0.06483) many-atoms-fit: 1 n-atoms: 8] score-trial 490 [ligand-score: #-1 at-score: -0.5406 r-state: [0] (atom-score: -0.06758) many-atoms-fit: 1 n-atoms: 8] score-trial 491 [ligand-score: #-1 at-score: -0.3848 r-state: [0] (atom-score: -0.0481) many-atoms-fit: 1 n-atoms: 8] score-trial 492 [ligand-score: #-1 at-score: -0.3092 r-state: [0] (atom-score: -0.03865) many-atoms-fit: 1 n-atoms: 8] score-trial 493 [ligand-score: #-1 at-score: 1.226 r-state: [0] (atom-score: 0.1532) many-atoms-fit: 1 n-atoms: 8] score-trial 494 [ligand-score: #-1 at-score: -1.825 r-state: [0] (atom-score: -0.2281) many-atoms-fit: 1 n-atoms: 8] score-trial 495 [ligand-score: #-1 at-score: -1.297 r-state: [0] (atom-score: -0.1621) many-atoms-fit: 1 n-atoms: 8] score-trial 496 [ligand-score: #-1 at-score: -1.769 r-state: [0] (atom-score: -0.2212) many-atoms-fit: 1 n-atoms: 8] score-trial 497 [ligand-score: #-1 at-score: -0.1435 r-state: [0] (atom-score: -0.01794) many-atoms-fit: 1 n-atoms: 8] score-trial 498 [ligand-score: #-1 at-score: -3.01 r-state: [0] (atom-score: -0.3762) many-atoms-fit: 1 n-atoms: 8] score-trial 499 [ligand-score: #-1 at-score: 1.143 r-state: [0] (atom-score: 0.1428) many-atoms-fit: 1 n-atoms: 8] score-trial 500 [ligand-score: #-1 at-score: -0.06181 r-state: [0] (atom-score: -0.007726) many-atoms-fit: 1 n-atoms: 8] score-trial 501 [ligand-score: #-1 at-score: -0.6168 r-state: [0] (atom-score: -0.0771) many-atoms-fit: 1 n-atoms: 8] score-trial 502 [ligand-score: #-1 at-score: 0.6865 r-state: [0] (atom-score: 0.08581) many-atoms-fit: 1 n-atoms: 8] score-trial 503 [ligand-score: #-1 at-score: -3.478 r-state: [0] (atom-score: -0.4347) many-atoms-fit: 1 n-atoms: 8] score-trial 504 [ligand-score: #-1 at-score: 1.301 r-state: [0] (atom-score: 0.1627) many-atoms-fit: 1 n-atoms: 8] score-trial 505 [ligand-score: #-1 at-score: -3.022 r-state: [0] (atom-score: -0.3778) many-atoms-fit: 1 n-atoms: 8] score-trial 506 [ligand-score: #-1 at-score: -0.7465 r-state: [0] (atom-score: -0.09331) many-atoms-fit: 1 n-atoms: 8] score-trial 507 [ligand-score: #-1 at-score: -0.8833 r-state: [0] (atom-score: -0.1104) many-atoms-fit: 1 n-atoms: 8] score-trial 508 [ligand-score: #-1 at-score: 1.663 r-state: [0] (atom-score: 0.2079) many-atoms-fit: 1 n-atoms: 8] score-trial 509 [ligand-score: #-1 at-score: 1.825 r-state: [0] (atom-score: 0.2281) many-atoms-fit: 1 n-atoms: 8] score-trial 510 [ligand-score: #-1 at-score: -0.1296 r-state: [0] (atom-score: -0.0162) many-atoms-fit: 1 n-atoms: 8] score-trial 511 [ligand-score: #-1 at-score: -2.709 r-state: [0] (atom-score: -0.3387) many-atoms-fit: 1 n-atoms: 8] score-trial 512 [ligand-score: #-1 at-score: 1.784 r-state: [0] (atom-score: 0.223) many-atoms-fit: 1 n-atoms: 8] score-trial 513 [ligand-score: #-1 at-score: 0.8187 r-state: [0] (atom-score: 0.1023) many-atoms-fit: 1 n-atoms: 8] score-trial 514 [ligand-score: #-1 at-score: 0.4284 r-state: [0] (atom-score: 0.05355) many-atoms-fit: 1 n-atoms: 8] score-trial 515 [ligand-score: #-1 at-score: 0.05293 r-state: [0] (atom-score: 0.006617) many-atoms-fit: 1 n-atoms: 8] score-trial 516 [ligand-score: #-1 at-score: -0.3758 r-state: [0] (atom-score: -0.04697) many-atoms-fit: 1 n-atoms: 8] score-trial 517 [ligand-score: #-1 at-score: 0.785 r-state: [0] (atom-score: 0.09812) many-atoms-fit: 1 n-atoms: 8] score-trial 518 [ligand-score: #-1 at-score: -0.8494 r-state: [0] (atom-score: -0.1062) many-atoms-fit: 1 n-atoms: 8] score-trial 519 [ligand-score: #-1 at-score: -0.4065 r-state: [0] (atom-score: -0.05081) many-atoms-fit: 1 n-atoms: 8] score-trial 520 [ligand-score: #-1 at-score: -0.1361 r-state: [0] (atom-score: -0.01701) many-atoms-fit: 1 n-atoms: 8] score-trial 521 [ligand-score: #-1 at-score: 0.1844 r-state: [0] (atom-score: 0.02305) many-atoms-fit: 1 n-atoms: 8] score-trial 522 [ligand-score: #-1 at-score: 0.4906 r-state: [0] (atom-score: 0.06133) many-atoms-fit: 1 n-atoms: 8] score-trial 523 [ligand-score: #-1 at-score: 0.8572 r-state: [0] (atom-score: 0.1071) many-atoms-fit: 1 n-atoms: 8] score-trial 524 [ligand-score: #-1 at-score: 0.7672 r-state: [0] (atom-score: 0.0959) many-atoms-fit: 1 n-atoms: 8] score-trial 525 [ligand-score: #-1 at-score: 1.396 r-state: [0] (atom-score: 0.1745) many-atoms-fit: 1 n-atoms: 8] score-trial 526 [ligand-score: #-1 at-score: -0.2134 r-state: [0] (atom-score: -0.02667) many-atoms-fit: 1 n-atoms: 8] score-trial 527 [ligand-score: #-1 at-score: 0.8344 r-state: [0] (atom-score: 0.1043) many-atoms-fit: 1 n-atoms: 8] score-trial 528 [ligand-score: #-1 at-score: 0.01353 r-state: [0] (atom-score: 0.001691) many-atoms-fit: 1 n-atoms: 8] score-trial 529 [ligand-score: #-1 at-score: 1.463 r-state: [0] (atom-score: 0.1829) many-atoms-fit: 1 n-atoms: 8] score-trial 530 [ligand-score: #-1 at-score: -1.028 r-state: [0] (atom-score: -0.1285) many-atoms-fit: 1 n-atoms: 8] score-trial 531 [ligand-score: #-1 at-score: -3.009 r-state: [0] (atom-score: -0.3761) many-atoms-fit: 1 n-atoms: 8] score-trial 532 [ligand-score: #-1 at-score: -3.239 r-state: [0] (atom-score: -0.4049) many-atoms-fit: 1 n-atoms: 8] score-trial 533 [ligand-score: #-1 at-score: -1.753 r-state: [0] (atom-score: -0.2191) many-atoms-fit: 1 n-atoms: 8] score-trial 534 [ligand-score: #-1 at-score: 0.3807 r-state: [0] (atom-score: 0.04759) many-atoms-fit: 1 n-atoms: 8] score-trial 535 [ligand-score: #-1 at-score: -0.2952 r-state: [0] (atom-score: -0.0369) many-atoms-fit: 1 n-atoms: 8] score-trial 536 [ligand-score: #-1 at-score: 1.102 r-state: [0] (atom-score: 0.1377) many-atoms-fit: 1 n-atoms: 8] score-trial 537 [ligand-score: #-1 at-score: 0.2697 r-state: [0] (atom-score: 0.03372) many-atoms-fit: 1 n-atoms: 8] score-trial 538 [ligand-score: #-1 at-score: 0.7183 r-state: [0] (atom-score: 0.08978) many-atoms-fit: 1 n-atoms: 8] score-trial 539 [ligand-score: #-1 at-score: 0.7015 r-state: [0] (atom-score: 0.08768) many-atoms-fit: 1 n-atoms: 8] score-trial 540 [ligand-score: #-1 at-score: 1.767 r-state: [0] (atom-score: 0.2209) many-atoms-fit: 1 n-atoms: 8] score-trial 541 [ligand-score: #-1 at-score: -0.8057 r-state: [0] (atom-score: -0.1007) many-atoms-fit: 1 n-atoms: 8] score-trial 542 [ligand-score: #-1 at-score: -2.365 r-state: [0] (atom-score: -0.2956) many-atoms-fit: 1 n-atoms: 8] score-trial 543 [ligand-score: #-1 at-score: 0.842 r-state: [0] (atom-score: 0.1052) many-atoms-fit: 1 n-atoms: 8] score-trial 544 [ligand-score: #-1 at-score: 1.274 r-state: [0] (atom-score: 0.1593) many-atoms-fit: 1 n-atoms: 8] score-trial 545 [ligand-score: #-1 at-score: -1.697 r-state: [0] (atom-score: -0.2122) many-atoms-fit: 1 n-atoms: 8] score-trial 546 [ligand-score: #-1 at-score: 0.2 r-state: [0] (atom-score: 0.025) many-atoms-fit: 1 n-atoms: 8] score-trial 547 [ligand-score: #-1 at-score: -0.4565 r-state: [0] (atom-score: -0.05706) many-atoms-fit: 1 n-atoms: 8] score-trial 548 [ligand-score: #-1 at-score: -0.5679 r-state: [0] (atom-score: -0.07099) many-atoms-fit: 1 n-atoms: 8] score-trial 549 [ligand-score: #-1 at-score: -1.524 r-state: [0] (atom-score: -0.1904) many-atoms-fit: 1 n-atoms: 8] score-trial 550 [ligand-score: #-1 at-score: 1.192 r-state: [0] (atom-score: 0.149) many-atoms-fit: 1 n-atoms: 8] score-trial 551 [ligand-score: #-1 at-score: -0.8057 r-state: [0] (atom-score: -0.1007) many-atoms-fit: 1 n-atoms: 8] score-trial 552 [ligand-score: #-1 at-score: -3.458 r-state: [0] (atom-score: -0.4323) many-atoms-fit: 1 n-atoms: 8] score-trial 553 [ligand-score: #-1 at-score: -0.9777 r-state: [0] (atom-score: -0.1222) many-atoms-fit: 1 n-atoms: 8] score-trial 554 [ligand-score: #-1 at-score: -0.7489 r-state: [0] (atom-score: -0.09361) many-atoms-fit: 1 n-atoms: 8] score-trial 555 [ligand-score: #-1 at-score: -0.3155 r-state: [0] (atom-score: -0.03944) many-atoms-fit: 1 n-atoms: 8] score-trial 556 [ligand-score: #-1 at-score: 0.8525 r-state: [0] (atom-score: 0.1066) many-atoms-fit: 1 n-atoms: 8] score-trial 557 [ligand-score: #-1 at-score: 0.493 r-state: [0] (atom-score: 0.06163) many-atoms-fit: 1 n-atoms: 8] score-trial 558 [ligand-score: #-1 at-score: 0.2039 r-state: [0] (atom-score: 0.02549) many-atoms-fit: 1 n-atoms: 8] score-trial 559 [ligand-score: #-1 at-score: 0.1337 r-state: [0] (atom-score: 0.01671) many-atoms-fit: 1 n-atoms: 8] score-trial 560 [ligand-score: #-1 at-score: -0.9497 r-state: [0] (atom-score: -0.1187) many-atoms-fit: 1 n-atoms: 8] score-trial 561 [ligand-score: #-1 at-score: -0.6025 r-state: [0] (atom-score: -0.07531) many-atoms-fit: 1 n-atoms: 8] score-trial 562 [ligand-score: #-1 at-score: -1.25 r-state: [0] (atom-score: -0.1562) many-atoms-fit: 1 n-atoms: 8] score-trial 563 [ligand-score: #-1 at-score: 0.6923 r-state: [0] (atom-score: 0.08653) many-atoms-fit: 1 n-atoms: 8] score-trial 564 [ligand-score: #-1 at-score: 1.579 r-state: [0] (atom-score: 0.1973) many-atoms-fit: 1 n-atoms: 8] score-trial 565 [ligand-score: #-1 at-score: 0.6266 r-state: [0] (atom-score: 0.07832) many-atoms-fit: 1 n-atoms: 8] score-trial 566 [ligand-score: #-1 at-score: 0.001536 r-state: [0] (atom-score: 0.000192) many-atoms-fit: 1 n-atoms: 8] score-trial 567 [ligand-score: #-1 at-score: 0.6657 r-state: [0] (atom-score: 0.08321) many-atoms-fit: 1 n-atoms: 8] score-trial 568 [ligand-score: #-1 at-score: -0.001377 r-state: [0] (atom-score: -0.0001721) many-atoms-fit: 1 n-atoms: 8] score-trial 569 [ligand-score: #-1 at-score: -0.3329 r-state: [0] (atom-score: -0.04161) many-atoms-fit: 1 n-atoms: 8] score-trial 570 [ligand-score: #-1 at-score: 0.1701 r-state: [0] (atom-score: 0.02126) many-atoms-fit: 1 n-atoms: 8] score-trial 571 [ligand-score: #-1 at-score: -1.688 r-state: [0] (atom-score: -0.211) many-atoms-fit: 1 n-atoms: 8] score-trial 572 [ligand-score: #-1 at-score: -1.131 r-state: [0] (atom-score: -0.1414) many-atoms-fit: 1 n-atoms: 8] score-trial 573 [ligand-score: #-1 at-score: -0.1153 r-state: [0] (atom-score: -0.01442) many-atoms-fit: 1 n-atoms: 8] score-trial 574 [ligand-score: #-1 at-score: -0.1915 r-state: [0] (atom-score: -0.02394) many-atoms-fit: 1 n-atoms: 8] score-trial 575 [ligand-score: #-1 at-score: 0.4169 r-state: [0] (atom-score: 0.05211) many-atoms-fit: 1 n-atoms: 8] score-trial 576 [ligand-score: #-1 at-score: 0.681 r-state: [0] (atom-score: 0.08512) many-atoms-fit: 1 n-atoms: 8] score-trial 577 [ligand-score: #-1 at-score: -2.511 r-state: [0] (atom-score: -0.3139) many-atoms-fit: 1 n-atoms: 8] score-trial 578 [ligand-score: #-1 at-score: -1.658 r-state: [0] (atom-score: -0.2073) many-atoms-fit: 1 n-atoms: 8] score-trial 579 [ligand-score: #-1 at-score: 0.6781 r-state: [0] (atom-score: 0.08477) many-atoms-fit: 1 n-atoms: 8] score-trial 580 [ligand-score: #-1 at-score: -2.033 r-state: [0] (atom-score: -0.2541) many-atoms-fit: 1 n-atoms: 8] score-trial 581 [ligand-score: #-1 at-score: -0.5821 r-state: [0] (atom-score: -0.07277) many-atoms-fit: 1 n-atoms: 8] score-trial 582 [ligand-score: #-1 at-score: -2.639 r-state: [0] (atom-score: -0.3299) many-atoms-fit: 1 n-atoms: 8] score-trial 583 [ligand-score: #-1 at-score: 0.8571 r-state: [0] (atom-score: 0.1071) many-atoms-fit: 1 n-atoms: 8] score-trial 584 [ligand-score: #-1 at-score: 0.7925 r-state: [0] (atom-score: 0.09906) many-atoms-fit: 1 n-atoms: 8] score-trial 585 [ligand-score: #-1 at-score: 0.2012 r-state: [0] (atom-score: 0.02515) many-atoms-fit: 1 n-atoms: 8] score-trial 586 [ligand-score: #-1 at-score: -0.2731 r-state: [0] (atom-score: -0.03413) many-atoms-fit: 1 n-atoms: 8] score-trial 587 [ligand-score: #-1 at-score: -1.29 r-state: [0] (atom-score: -0.1612) many-atoms-fit: 1 n-atoms: 8] score-trial 588 [ligand-score: #-1 at-score: 0.4105 r-state: [0] (atom-score: 0.05131) many-atoms-fit: 1 n-atoms: 8] score-trial 589 [ligand-score: #-1 at-score: 0.5451 r-state: [0] (atom-score: 0.06813) many-atoms-fit: 1 n-atoms: 8] score-trial 590 [ligand-score: #-1 at-score: 0.3467 r-state: [0] (atom-score: 0.04334) many-atoms-fit: 1 n-atoms: 8] score-trial 591 [ligand-score: #-1 at-score: 0.3624 r-state: [0] (atom-score: 0.0453) many-atoms-fit: 1 n-atoms: 8] score-trial 592 [ligand-score: #-1 at-score: 0.9214 r-state: [0] (atom-score: 0.1152) many-atoms-fit: 1 n-atoms: 8] score-trial 593 [ligand-score: #-1 at-score: 0.01399 r-state: [0] (atom-score: 0.001748) many-atoms-fit: 1 n-atoms: 8] score-trial 594 [ligand-score: #-1 at-score: 1.148 r-state: [0] (atom-score: 0.1435) many-atoms-fit: 1 n-atoms: 8] score-trial 595 [ligand-score: #-1 at-score: -1.481 r-state: [0] (atom-score: -0.1851) many-atoms-fit: 1 n-atoms: 8] score-trial 596 [ligand-score: #-1 at-score: -1.987 r-state: [0] (atom-score: -0.2483) many-atoms-fit: 1 n-atoms: 8] score-trial 597 [ligand-score: #-1 at-score: -1.53 r-state: [0] (atom-score: -0.1912) many-atoms-fit: 1 n-atoms: 8] score-trial 598 [ligand-score: #-1 at-score: 2.77 r-state: [0] (atom-score: 0.3463) many-atoms-fit: 1 n-atoms: 8] score-trial 599 [ligand-score: #-1 at-score: 1.306 r-state: [0] (atom-score: 0.1632) many-atoms-fit: 1 n-atoms: 8] score-trial 600 [ligand-score: #-1 at-score: 1.312 r-state: [0] (atom-score: 0.164) many-atoms-fit: 1 n-atoms: 8] score-trial 601 [ligand-score: #-1 at-score: -0.6978 r-state: [0] (atom-score: -0.08722) many-atoms-fit: 1 n-atoms: 8] score-trial 602 [ligand-score: #-1 at-score: -0.0769 r-state: [0] (atom-score: -0.009613) many-atoms-fit: 1 n-atoms: 8] score-trial 603 [ligand-score: #-1 at-score: 1.514 r-state: [0] (atom-score: 0.1892) many-atoms-fit: 1 n-atoms: 8] score-trial 604 [ligand-score: #-1 at-score: -0.07685 r-state: [0] (atom-score: -0.009606) many-atoms-fit: 1 n-atoms: 8] score-trial 605 [ligand-score: #-1 at-score: -0.4805 r-state: [0] (atom-score: -0.06006) many-atoms-fit: 1 n-atoms: 8] score-trial 606 [ligand-score: #-1 at-score: 0.5884 r-state: [0] (atom-score: 0.07356) many-atoms-fit: 1 n-atoms: 8] score-trial 607 [ligand-score: #-1 at-score: -0.1637 r-state: [0] (atom-score: -0.02047) many-atoms-fit: 1 n-atoms: 8] score-trial 608 [ligand-score: #-1 at-score: -0.4821 r-state: [0] (atom-score: -0.06026) many-atoms-fit: 1 n-atoms: 8] score-trial 609 [ligand-score: #-1 at-score: 0.8404 r-state: [0] (atom-score: 0.105) many-atoms-fit: 1 n-atoms: 8] score-trial 610 [ligand-score: #-1 at-score: -3.105 r-state: [0] (atom-score: -0.3881) many-atoms-fit: 1 n-atoms: 8] score-trial 611 [ligand-score: #-1 at-score: 0.1659 r-state: [0] (atom-score: 0.02074) many-atoms-fit: 1 n-atoms: 8] score-trial 612 [ligand-score: #-1 at-score: 0.4042 r-state: [0] (atom-score: 0.05053) many-atoms-fit: 1 n-atoms: 8] score-trial 613 [ligand-score: #-1 at-score: -1.815 r-state: [0] (atom-score: -0.2269) many-atoms-fit: 1 n-atoms: 8] score-trial 614 [ligand-score: #-1 at-score: 1.162 r-state: [0] (atom-score: 0.1453) many-atoms-fit: 1 n-atoms: 8] score-trial 615 [ligand-score: #-1 at-score: 0.04116 r-state: [0] (atom-score: 0.005144) many-atoms-fit: 1 n-atoms: 8] score-trial 616 [ligand-score: #-1 at-score: 0.3355 r-state: [0] (atom-score: 0.04193) many-atoms-fit: 1 n-atoms: 8] score-trial 617 [ligand-score: #-1 at-score: -2.381 r-state: [0] (atom-score: -0.2976) many-atoms-fit: 1 n-atoms: 8] score-trial 618 [ligand-score: #-1 at-score: -2.661 r-state: [0] (atom-score: -0.3326) many-atoms-fit: 1 n-atoms: 8] score-trial 619 [ligand-score: #-1 at-score: 0.9446 r-state: [0] (atom-score: 0.1181) many-atoms-fit: 1 n-atoms: 8] score-trial 620 [ligand-score: #-1 at-score: 0.9421 r-state: [0] (atom-score: 0.1178) many-atoms-fit: 1 n-atoms: 8] score-trial 621 [ligand-score: #-1 at-score: -2.091 r-state: [0] (atom-score: -0.2614) many-atoms-fit: 1 n-atoms: 8] score-trial 622 [ligand-score: #-1 at-score: -1.002 r-state: [0] (atom-score: -0.1253) many-atoms-fit: 1 n-atoms: 8] score-trial 623 [ligand-score: #-1 at-score: 0.7808 r-state: [0] (atom-score: 0.0976) many-atoms-fit: 1 n-atoms: 8] score-trial 624 [ligand-score: #-1 at-score: -0.8311 r-state: [0] (atom-score: -0.1039) many-atoms-fit: 1 n-atoms: 8] score-trial 625 [ligand-score: #-1 at-score: -0.406 r-state: [0] (atom-score: -0.05075) many-atoms-fit: 1 n-atoms: 8] score-trial 626 [ligand-score: #-1 at-score: -0.2684 r-state: [0] (atom-score: -0.03355) many-atoms-fit: 1 n-atoms: 8] score-trial 627 [ligand-score: #-1 at-score: 0.1439 r-state: [0] (atom-score: 0.01798) many-atoms-fit: 1 n-atoms: 8] score-trial 628 [ligand-score: #-1 at-score: 0.1851 r-state: [0] (atom-score: 0.02313) many-atoms-fit: 1 n-atoms: 8] score-trial 629 [ligand-score: #-1 at-score: -2.485 r-state: [0] (atom-score: -0.3106) many-atoms-fit: 1 n-atoms: 8] score-trial 630 [ligand-score: #-1 at-score: 1.165 r-state: [0] (atom-score: 0.1456) many-atoms-fit: 1 n-atoms: 8] score-trial 631 [ligand-score: #-1 at-score: 0.6403 r-state: [0] (atom-score: 0.08004) many-atoms-fit: 1 n-atoms: 8] score-trial 632 [ligand-score: #-1 at-score: 0.4752 r-state: [0] (atom-score: 0.05941) many-atoms-fit: 1 n-atoms: 8] score-trial 633 [ligand-score: #-1 at-score: 1.103 r-state: [0] (atom-score: 0.1379) many-atoms-fit: 1 n-atoms: 8] score-trial 634 [ligand-score: #-1 at-score: 0.2987 r-state: [0] (atom-score: 0.03734) many-atoms-fit: 1 n-atoms: 8] score-trial 635 [ligand-score: #-1 at-score: -0.736 r-state: [0] (atom-score: -0.092) many-atoms-fit: 1 n-atoms: 8] score-trial 636 [ligand-score: #-1 at-score: -0.405 r-state: [0] (atom-score: -0.05063) many-atoms-fit: 1 n-atoms: 8] score-trial 637 [ligand-score: #-1 at-score: -0.9119 r-state: [0] (atom-score: -0.114) many-atoms-fit: 1 n-atoms: 8] score-trial 638 [ligand-score: #-1 at-score: 0.2938 r-state: [0] (atom-score: 0.03672) many-atoms-fit: 1 n-atoms: 8] score-trial 639 [ligand-score: #-1 at-score: 0.1576 r-state: [0] (atom-score: 0.0197) many-atoms-fit: 1 n-atoms: 8] score-trial 640 [ligand-score: #-1 at-score: 0.04755 r-state: [0] (atom-score: 0.005943) many-atoms-fit: 1 n-atoms: 8] score-trial 641 [ligand-score: #-1 at-score: -2.877 r-state: [0] (atom-score: -0.3596) many-atoms-fit: 1 n-atoms: 8] score-trial 642 [ligand-score: #-1 at-score: -0.4959 r-state: [0] (atom-score: -0.06199) many-atoms-fit: 1 n-atoms: 8] score-trial 643 [ligand-score: #-1 at-score: -1.303 r-state: [0] (atom-score: -0.1629) many-atoms-fit: 1 n-atoms: 8] score-trial 644 [ligand-score: #-1 at-score: -1.828 r-state: [0] (atom-score: -0.2286) many-atoms-fit: 1 n-atoms: 8] score-trial 645 [ligand-score: #-1 at-score: 0.2406 r-state: [0] (atom-score: 0.03007) many-atoms-fit: 1 n-atoms: 8] score-trial 646 [ligand-score: #-1 at-score: 0.9557 r-state: [0] (atom-score: 0.1195) many-atoms-fit: 1 n-atoms: 8] score-trial 647 [ligand-score: #-1 at-score: -3.416 r-state: [0] (atom-score: -0.427) many-atoms-fit: 1 n-atoms: 8] score-trial 648 [ligand-score: #-1 at-score: 0.7167 r-state: [0] (atom-score: 0.08959) many-atoms-fit: 1 n-atoms: 8] score-trial 649 [ligand-score: #-1 at-score: -1.219 r-state: [0] (atom-score: -0.1524) many-atoms-fit: 1 n-atoms: 8] score-trial 650 [ligand-score: #-1 at-score: -3.638 r-state: [0] (atom-score: -0.4547) many-atoms-fit: 1 n-atoms: 8] score-trial 651 [ligand-score: #-1 at-score: -0.401 r-state: [0] (atom-score: -0.05012) many-atoms-fit: 1 n-atoms: 8] score-trial 652 [ligand-score: #-1 at-score: -0.1571 r-state: [0] (atom-score: -0.01964) many-atoms-fit: 1 n-atoms: 8] score-trial 653 [ligand-score: #-1 at-score: -2.576 r-state: [0] (atom-score: -0.3221) many-atoms-fit: 1 n-atoms: 8] score-trial 654 [ligand-score: #-1 at-score: 0.759 r-state: [0] (atom-score: 0.09487) many-atoms-fit: 1 n-atoms: 8] score-trial 655 [ligand-score: #-1 at-score: -2.709 r-state: [0] (atom-score: -0.3386) many-atoms-fit: 1 n-atoms: 8] score-trial 656 [ligand-score: #-1 at-score: -0.7542 r-state: [0] (atom-score: -0.09428) many-atoms-fit: 1 n-atoms: 8] score-trial 657 [ligand-score: #-1 at-score: 1.723 r-state: [0] (atom-score: 0.2153) many-atoms-fit: 1 n-atoms: 8] score-trial 658 [ligand-score: #-1 at-score: -0.1934 r-state: [0] (atom-score: -0.02417) many-atoms-fit: 1 n-atoms: 8] score-trial 659 [ligand-score: #-1 at-score: -2.471 r-state: [0] (atom-score: -0.3088) many-atoms-fit: 1 n-atoms: 8] score-trial 660 [ligand-score: #-1 at-score: 1.143 r-state: [0] (atom-score: 0.1428) many-atoms-fit: 1 n-atoms: 8] score-trial 661 [ligand-score: #-1 at-score: -0.3334 r-state: [0] (atom-score: -0.04167) many-atoms-fit: 1 n-atoms: 8] score-trial 662 [ligand-score: #-1 at-score: -0.6787 r-state: [0] (atom-score: -0.08484) many-atoms-fit: 1 n-atoms: 8] score-trial 663 [ligand-score: #-1 at-score: 0.8661 r-state: [0] (atom-score: 0.1083) many-atoms-fit: 1 n-atoms: 8] score-trial 664 [ligand-score: #-1 at-score: 0.3857 r-state: [0] (atom-score: 0.04821) many-atoms-fit: 1 n-atoms: 8] score-trial 665 [ligand-score: #-1 at-score: 0.8182 r-state: [0] (atom-score: 0.1023) many-atoms-fit: 1 n-atoms: 8] score-trial 666 [ligand-score: #-1 at-score: -2.331 r-state: [0] (atom-score: -0.2914) many-atoms-fit: 1 n-atoms: 8] score-trial 667 [ligand-score: #-1 at-score: -0.2907 r-state: [0] (atom-score: -0.03634) many-atoms-fit: 1 n-atoms: 8] score-trial 668 [ligand-score: #-1 at-score: 0.2636 r-state: [0] (atom-score: 0.03295) many-atoms-fit: 1 n-atoms: 8] score-trial 669 [ligand-score: #-1 at-score: 1.503 r-state: [0] (atom-score: 0.1878) many-atoms-fit: 1 n-atoms: 8] score-trial 670 [ligand-score: #-1 at-score: -2.908 r-state: [0] (atom-score: -0.3635) many-atoms-fit: 1 n-atoms: 8] score-trial 671 [ligand-score: #-1 at-score: -1.808 r-state: [0] (atom-score: -0.2261) many-atoms-fit: 1 n-atoms: 8] score-trial 672 [ligand-score: #-1 at-score: 0.1596 r-state: [0] (atom-score: 0.01995) many-atoms-fit: 1 n-atoms: 8] score-trial 673 [ligand-score: #-1 at-score: 0.7945 r-state: [0] (atom-score: 0.09931) many-atoms-fit: 1 n-atoms: 8] score-trial 674 [ligand-score: #-1 at-score: -1.768 r-state: [0] (atom-score: -0.221) many-atoms-fit: 1 n-atoms: 8] score-trial 675 [ligand-score: #-1 at-score: 0.9843 r-state: [0] (atom-score: 0.123) many-atoms-fit: 1 n-atoms: 8] score-trial 676 [ligand-score: #-1 at-score: -1.209 r-state: [0] (atom-score: -0.1511) many-atoms-fit: 1 n-atoms: 8] score-trial 677 [ligand-score: #-1 at-score: -0.1314 r-state: [0] (atom-score: -0.01643) many-atoms-fit: 1 n-atoms: 8] score-trial 678 [ligand-score: #-1 at-score: 0.8739 r-state: [0] (atom-score: 0.1092) many-atoms-fit: 1 n-atoms: 8] score-trial 679 [ligand-score: #-1 at-score: 0.7836 r-state: [0] (atom-score: 0.09795) many-atoms-fit: 1 n-atoms: 8] score-trial 680 [ligand-score: #-1 at-score: -0.1147 r-state: [0] (atom-score: -0.01434) many-atoms-fit: 1 n-atoms: 8] score-trial 681 [ligand-score: #-1 at-score: -2.702 r-state: [0] (atom-score: -0.3378) many-atoms-fit: 1 n-atoms: 8] score-trial 682 [ligand-score: #-1 at-score: -0.3437 r-state: [0] (atom-score: -0.04297) many-atoms-fit: 1 n-atoms: 8] score-trial 683 [ligand-score: #-1 at-score: 0.08864 r-state: [0] (atom-score: 0.01108) many-atoms-fit: 1 n-atoms: 8] score-trial 684 [ligand-score: #-1 at-score: 0.6991 r-state: [0] (atom-score: 0.08738) many-atoms-fit: 1 n-atoms: 8] score-trial 685 [ligand-score: #-1 at-score: -0.7108 r-state: [0] (atom-score: -0.08886) many-atoms-fit: 1 n-atoms: 8] score-trial 686 [ligand-score: #-1 at-score: -2.58 r-state: [0] (atom-score: -0.3225) many-atoms-fit: 1 n-atoms: 8] score-trial 687 [ligand-score: #-1 at-score: 0.9881 r-state: [0] (atom-score: 0.1235) many-atoms-fit: 1 n-atoms: 8] score-trial 688 [ligand-score: #-1 at-score: -3.774 r-state: [0] (atom-score: -0.4717) many-atoms-fit: 1 n-atoms: 8] score-trial 689 [ligand-score: #-1 at-score: -0.2742 r-state: [0] (atom-score: -0.03428) many-atoms-fit: 1 n-atoms: 8] score-trial 690 [ligand-score: #-1 at-score: 0.8016 r-state: [0] (atom-score: 0.1002) many-atoms-fit: 1 n-atoms: 8] score-trial 691 [ligand-score: #-1 at-score: 0.8724 r-state: [0] (atom-score: 0.109) many-atoms-fit: 1 n-atoms: 8] score-trial 692 [ligand-score: #-1 at-score: 1.044 r-state: [0] (atom-score: 0.1305) many-atoms-fit: 1 n-atoms: 8] score-trial 693 [ligand-score: #-1 at-score: 1.338 r-state: [0] (atom-score: 0.1672) many-atoms-fit: 1 n-atoms: 8] score-trial 694 [ligand-score: #-1 at-score: -4.314 r-state: [0] (atom-score: -0.5392) many-atoms-fit: 1 n-atoms: 8] score-trial 695 [ligand-score: #-1 at-score: -0.9851 r-state: [0] (atom-score: -0.1231) many-atoms-fit: 1 n-atoms: 8] score-trial 696 [ligand-score: #-1 at-score: 0.1275 r-state: [0] (atom-score: 0.01593) many-atoms-fit: 1 n-atoms: 8] score-trial 697 [ligand-score: #-1 at-score: 0.4235 r-state: [0] (atom-score: 0.05294) many-atoms-fit: 1 n-atoms: 8] score-trial 698 [ligand-score: #-1 at-score: -0.5701 r-state: [0] (atom-score: -0.07126) many-atoms-fit: 1 n-atoms: 8] score-trial 699 [ligand-score: #-1 at-score: -1.714 r-state: [0] (atom-score: -0.2142) many-atoms-fit: 1 n-atoms: 8] score-trial 700 [ligand-score: #-1 at-score: 0.6645 r-state: [0] (atom-score: 0.08306) many-atoms-fit: 1 n-atoms: 8] score-trial 701 [ligand-score: #-1 at-score: 0.9671 r-state: [0] (atom-score: 0.1209) many-atoms-fit: 1 n-atoms: 8] score-trial 702 [ligand-score: #-1 at-score: 1.119 r-state: [0] (atom-score: 0.1399) many-atoms-fit: 1 n-atoms: 8] score-trial 703 [ligand-score: #-1 at-score: -0.2201 r-state: [0] (atom-score: -0.02751) many-atoms-fit: 1 n-atoms: 8] score-trial 704 [ligand-score: #-1 at-score: 0.2879 r-state: [0] (atom-score: 0.03599) many-atoms-fit: 1 n-atoms: 8] score-trial 705 [ligand-score: #-1 at-score: -2.186 r-state: [0] (atom-score: -0.2733) many-atoms-fit: 1 n-atoms: 8] score-trial 706 [ligand-score: #-1 at-score: 1.865 r-state: [0] (atom-score: 0.2331) many-atoms-fit: 1 n-atoms: 8] score-trial 707 [ligand-score: #-1 at-score: -3.071 r-state: [0] (atom-score: -0.3838) many-atoms-fit: 1 n-atoms: 8] score-trial 708 [ligand-score: #-1 at-score: 2.361 r-state: [0] (atom-score: 0.2951) many-atoms-fit: 1 n-atoms: 8] score-trial 709 [ligand-score: #-1 at-score: -1.9 r-state: [0] (atom-score: -0.2375) many-atoms-fit: 1 n-atoms: 8] score-trial 710 [ligand-score: #-1 at-score: 0.8132 r-state: [0] (atom-score: 0.1017) many-atoms-fit: 1 n-atoms: 8] score-trial 711 [ligand-score: #-1 at-score: 0.84 r-state: [0] (atom-score: 0.105) many-atoms-fit: 1 n-atoms: 8] score-trial 712 [ligand-score: #-1 at-score: 0.458 r-state: [0] (atom-score: 0.05724) many-atoms-fit: 1 n-atoms: 8] score-trial 713 [ligand-score: #-1 at-score: 0.6029 r-state: [0] (atom-score: 0.07536) many-atoms-fit: 1 n-atoms: 8] score-trial 714 [ligand-score: #-1 at-score: -0.4041 r-state: [0] (atom-score: -0.05051) many-atoms-fit: 1 n-atoms: 8] score-trial 715 [ligand-score: #-1 at-score: -0.2776 r-state: [0] (atom-score: -0.0347) many-atoms-fit: 1 n-atoms: 8] score-trial 716 [ligand-score: #-1 at-score: 0.793 r-state: [0] (atom-score: 0.09913) many-atoms-fit: 1 n-atoms: 8] score-trial 717 [ligand-score: #-1 at-score: 0.6459 r-state: [0] (atom-score: 0.08074) many-atoms-fit: 1 n-atoms: 8] score-trial 718 [ligand-score: #-1 at-score: 0.9795 r-state: [0] (atom-score: 0.1224) many-atoms-fit: 1 n-atoms: 8] score-trial 719 [ligand-score: #-1 at-score: 1.205 r-state: [0] (atom-score: 0.1506) many-atoms-fit: 1 n-atoms: 8] score-trial 720 [ligand-score: #-1 at-score: 1.153 r-state: [0] (atom-score: 0.1441) many-atoms-fit: 1 n-atoms: 8] score-trial 721 [ligand-score: #-1 at-score: -3.672 r-state: [0] (atom-score: -0.459) many-atoms-fit: 1 n-atoms: 8] score-trial 722 [ligand-score: #-1 at-score: -0.06871 r-state: [0] (atom-score: -0.008589) many-atoms-fit: 1 n-atoms: 8] score-trial 723 [ligand-score: #-1 at-score: -0.01781 r-state: [0] (atom-score: -0.002226) many-atoms-fit: 1 n-atoms: 8] score-trial 724 [ligand-score: #-1 at-score: -1.247 r-state: [0] (atom-score: -0.1559) many-atoms-fit: 1 n-atoms: 8] score-trial 725 [ligand-score: #-1 at-score: 0.853 r-state: [0] (atom-score: 0.1066) many-atoms-fit: 1 n-atoms: 8] score-trial 726 [ligand-score: #-1 at-score: 1.167 r-state: [0] (atom-score: 0.1459) many-atoms-fit: 1 n-atoms: 8] score-trial 727 [ligand-score: #-1 at-score: 1.043 r-state: [0] (atom-score: 0.1304) many-atoms-fit: 1 n-atoms: 8] score-trial 728 [ligand-score: #-1 at-score: 0.5539 r-state: [0] (atom-score: 0.06923) many-atoms-fit: 1 n-atoms: 8] score-trial 729 [ligand-score: #-1 at-score: 1.18 r-state: [0] (atom-score: 0.1475) many-atoms-fit: 1 n-atoms: 8] score-trial 730 [ligand-score: #-1 at-score: -0.3783 r-state: [0] (atom-score: -0.04729) many-atoms-fit: 1 n-atoms: 8] score-trial 731 [ligand-score: #-1 at-score: 0.4465 r-state: [0] (atom-score: 0.05582) many-atoms-fit: 1 n-atoms: 8] score-trial 732 [ligand-score: #-1 at-score: 1.132 r-state: [0] (atom-score: 0.1415) many-atoms-fit: 1 n-atoms: 8] score-trial 733 [ligand-score: #-1 at-score: -1.65 r-state: [0] (atom-score: -0.2063) many-atoms-fit: 1 n-atoms: 8] score-trial 734 [ligand-score: #-1 at-score: -1.223 r-state: [0] (atom-score: -0.1529) many-atoms-fit: 1 n-atoms: 8] score-trial 735 [ligand-score: #-1 at-score: -1.026 r-state: [0] (atom-score: -0.1282) many-atoms-fit: 1 n-atoms: 8] score-trial 736 [ligand-score: #-1 at-score: -1.483 r-state: [0] (atom-score: -0.1854) many-atoms-fit: 1 n-atoms: 8] score-trial 737 [ligand-score: #-1 at-score: 0.435 r-state: [0] (atom-score: 0.05438) many-atoms-fit: 1 n-atoms: 8] score-trial 738 [ligand-score: #-1 at-score: -1.345 r-state: [0] (atom-score: -0.1681) many-atoms-fit: 1 n-atoms: 8] score-trial 739 [ligand-score: #-1 at-score: 0.5935 r-state: [0] (atom-score: 0.07419) many-atoms-fit: 1 n-atoms: 8] score-trial 740 [ligand-score: #-1 at-score: -3.233 r-state: [0] (atom-score: -0.4041) many-atoms-fit: 1 n-atoms: 8] score-trial 741 [ligand-score: #-1 at-score: 1.896 r-state: [0] (atom-score: 0.237) many-atoms-fit: 1 n-atoms: 8] score-trial 742 [ligand-score: #-1 at-score: 0.19 r-state: [0] (atom-score: 0.02374) many-atoms-fit: 1 n-atoms: 8] score-trial 743 [ligand-score: #-1 at-score: 0.1737 r-state: [0] (atom-score: 0.02172) many-atoms-fit: 1 n-atoms: 8] score-trial 744 [ligand-score: #-1 at-score: -3.067 r-state: [0] (atom-score: -0.3834) many-atoms-fit: 1 n-atoms: 8] score-trial 745 [ligand-score: #-1 at-score: 0.1191 r-state: [0] (atom-score: 0.01489) many-atoms-fit: 1 n-atoms: 8] score-trial 746 [ligand-score: #-1 at-score: -0.6024 r-state: [0] (atom-score: -0.0753) many-atoms-fit: 1 n-atoms: 8] score-trial 747 [ligand-score: #-1 at-score: 0.02467 r-state: [0] (atom-score: 0.003084) many-atoms-fit: 1 n-atoms: 8] score-trial 748 [ligand-score: #-1 at-score: 0.02742 r-state: [0] (atom-score: 0.003428) many-atoms-fit: 1 n-atoms: 8] score-trial 749 [ligand-score: #-1 at-score: 0.2599 r-state: [0] (atom-score: 0.03249) many-atoms-fit: 1 n-atoms: 8] score-trial 750 [ligand-score: #-1 at-score: 0.2042 r-state: [0] (atom-score: 0.02552) many-atoms-fit: 1 n-atoms: 8] score-trial 751 [ligand-score: #-1 at-score: -0.1671 r-state: [0] (atom-score: -0.02089) many-atoms-fit: 1 n-atoms: 8] score-trial 752 [ligand-score: #-1 at-score: 0.2844 r-state: [0] (atom-score: 0.03555) many-atoms-fit: 1 n-atoms: 8] score-trial 753 [ligand-score: #-1 at-score: -0.5437 r-state: [0] (atom-score: -0.06797) many-atoms-fit: 1 n-atoms: 8] score-trial 754 [ligand-score: #-1 at-score: 0.1483 r-state: [0] (atom-score: 0.01853) many-atoms-fit: 1 n-atoms: 8] score-trial 755 [ligand-score: #-1 at-score: -3.148 r-state: [0] (atom-score: -0.3935) many-atoms-fit: 1 n-atoms: 8] score-trial 756 [ligand-score: #-1 at-score: -3.456 r-state: [0] (atom-score: -0.432) many-atoms-fit: 1 n-atoms: 8] score-trial 757 [ligand-score: #-1 at-score: 0.7328 r-state: [0] (atom-score: 0.0916) many-atoms-fit: 1 n-atoms: 8] score-trial 758 [ligand-score: #-1 at-score: 1.66 r-state: [0] (atom-score: 0.2075) many-atoms-fit: 1 n-atoms: 8] score-trial 759 [ligand-score: #-1 at-score: 0.9477 r-state: [0] (atom-score: 0.1185) many-atoms-fit: 1 n-atoms: 8] score-trial 760 [ligand-score: #-1 at-score: -2.316 r-state: [0] (atom-score: -0.2895) many-atoms-fit: 1 n-atoms: 8] score-trial 761 [ligand-score: #-1 at-score: 0.2908 r-state: [0] (atom-score: 0.03635) many-atoms-fit: 1 n-atoms: 8] score-trial 762 [ligand-score: #-1 at-score: 0.8798 r-state: [0] (atom-score: 0.11) many-atoms-fit: 1 n-atoms: 8] score-trial 763 [ligand-score: #-1 at-score: -1.125 r-state: [0] (atom-score: -0.1406) many-atoms-fit: 1 n-atoms: 8] score-trial 764 [ligand-score: #-1 at-score: -1.475 r-state: [0] (atom-score: -0.1844) many-atoms-fit: 1 n-atoms: 8] score-trial 765 [ligand-score: #-1 at-score: 1.02 r-state: [0] (atom-score: 0.1275) many-atoms-fit: 1 n-atoms: 8] score-trial 766 [ligand-score: #-1 at-score: -2.155 r-state: [0] (atom-score: -0.2694) many-atoms-fit: 1 n-atoms: 8] score-trial 767 [ligand-score: #-1 at-score: 0.0714 r-state: [0] (atom-score: 0.008926) many-atoms-fit: 1 n-atoms: 8] score-trial 768 [ligand-score: #-1 at-score: -0.005934 r-state: [0] (atom-score: -0.0007418) many-atoms-fit: 1 n-atoms: 8] score-trial 769 [ligand-score: #-1 at-score: 0.8868 r-state: [0] (atom-score: 0.1109) many-atoms-fit: 1 n-atoms: 8] score-trial 770 [ligand-score: #-1 at-score: 0.643 r-state: [0] (atom-score: 0.08038) many-atoms-fit: 1 n-atoms: 8] score-trial 771 [ligand-score: #-1 at-score: 1.032 r-state: [0] (atom-score: 0.129) many-atoms-fit: 1 n-atoms: 8] score-trial 772 [ligand-score: #-1 at-score: 0.2361 r-state: [0] (atom-score: 0.02952) many-atoms-fit: 1 n-atoms: 8] score-trial 773 [ligand-score: #-1 at-score: -1.015 r-state: [0] (atom-score: -0.1269) many-atoms-fit: 1 n-atoms: 8] score-trial 774 [ligand-score: #-1 at-score: 0.6888 r-state: [0] (atom-score: 0.08611) many-atoms-fit: 1 n-atoms: 8] score-trial 775 [ligand-score: #-1 at-score: -0.5767 r-state: [0] (atom-score: -0.07208) many-atoms-fit: 1 n-atoms: 8] score-trial 776 [ligand-score: #-1 at-score: -1.43 r-state: [0] (atom-score: -0.1787) many-atoms-fit: 1 n-atoms: 8] score-trial 777 [ligand-score: #-1 at-score: -3.481 r-state: [0] (atom-score: -0.4352) many-atoms-fit: 1 n-atoms: 8] score-trial 778 [ligand-score: #-1 at-score: -1.16 r-state: [0] (atom-score: -0.145) many-atoms-fit: 1 n-atoms: 8] score-trial 779 [ligand-score: #-1 at-score: -1.923 r-state: [0] (atom-score: -0.2404) many-atoms-fit: 1 n-atoms: 8] score-trial 780 [ligand-score: #-1 at-score: 0.004702 r-state: [0] (atom-score: 0.0005878) many-atoms-fit: 1 n-atoms: 8] score-trial 781 [ligand-score: #-1 at-score: 1.038 r-state: [0] (atom-score: 0.1298) many-atoms-fit: 1 n-atoms: 8] score-trial 782 [ligand-score: #-1 at-score: 1.329 r-state: [0] (atom-score: 0.1661) many-atoms-fit: 1 n-atoms: 8] score-trial 783 [ligand-score: #-1 at-score: 0.4328 r-state: [0] (atom-score: 0.0541) many-atoms-fit: 1 n-atoms: 8] score-trial 784 [ligand-score: #-1 at-score: 0.6661 r-state: [0] (atom-score: 0.08326) many-atoms-fit: 1 n-atoms: 8] score-trial 785 [ligand-score: #-1 at-score: 0.02439 r-state: [0] (atom-score: 0.003049) many-atoms-fit: 1 n-atoms: 8] score-trial 786 [ligand-score: #-1 at-score: 1.107 r-state: [0] (atom-score: 0.1384) many-atoms-fit: 1 n-atoms: 8] score-trial 787 [ligand-score: #-1 at-score: 0.5386 r-state: [0] (atom-score: 0.06732) many-atoms-fit: 1 n-atoms: 8] score-trial 788 [ligand-score: #-1 at-score: 2.702 r-state: [0] (atom-score: 0.3378) many-atoms-fit: 1 n-atoms: 8] score-trial 789 [ligand-score: #-1 at-score: 0.5243 r-state: [0] (atom-score: 0.06554) many-atoms-fit: 1 n-atoms: 8] score-trial 790 [ligand-score: #-1 at-score: -0.3632 r-state: [0] (atom-score: -0.0454) many-atoms-fit: 1 n-atoms: 8] score-trial 791 [ligand-score: #-1 at-score: 0.4042 r-state: [0] (atom-score: 0.05052) many-atoms-fit: 1 n-atoms: 8] score-trial 792 [ligand-score: #-1 at-score: -0.3058 r-state: [0] (atom-score: -0.03823) many-atoms-fit: 1 n-atoms: 8] score-trial 793 [ligand-score: #-1 at-score: 0.09693 r-state: [0] (atom-score: 0.01212) many-atoms-fit: 1 n-atoms: 8] score-trial 794 [ligand-score: #-1 at-score: 2.164 r-state: [0] (atom-score: 0.2705) many-atoms-fit: 1 n-atoms: 8] score-trial 795 [ligand-score: #-1 at-score: 0.9101 r-state: [0] (atom-score: 0.1138) many-atoms-fit: 1 n-atoms: 8] score-trial 796 [ligand-score: #-1 at-score: -1.636 r-state: [0] (atom-score: -0.2045) many-atoms-fit: 1 n-atoms: 8] score-trial 797 [ligand-score: #-1 at-score: 0.2848 r-state: [0] (atom-score: 0.0356) many-atoms-fit: 1 n-atoms: 8] score-trial 798 [ligand-score: #-1 at-score: 1.383 r-state: [0] (atom-score: 0.1729) many-atoms-fit: 1 n-atoms: 8] score-trial 799 [ligand-score: #-1 at-score: -1.739 r-state: [0] (atom-score: -0.2174) many-atoms-fit: 1 n-atoms: 8] score-trial 800 [ligand-score: #-1 at-score: -1.335 r-state: [0] (atom-score: -0.1668) many-atoms-fit: 1 n-atoms: 8] score-trial 801 [ligand-score: #-1 at-score: 1.075 r-state: [0] (atom-score: 0.1343) many-atoms-fit: 1 n-atoms: 8] score-trial 802 [ligand-score: #-1 at-score: -1.162 r-state: [0] (atom-score: -0.1452) many-atoms-fit: 1 n-atoms: 8] score-trial 803 [ligand-score: #-1 at-score: -0.6709 r-state: [0] (atom-score: -0.08387) many-atoms-fit: 1 n-atoms: 8] score-trial 804 [ligand-score: #-1 at-score: 1.438 r-state: [0] (atom-score: 0.1798) many-atoms-fit: 1 n-atoms: 8] score-trial 805 [ligand-score: #-1 at-score: 0.1189 r-state: [0] (atom-score: 0.01487) many-atoms-fit: 1 n-atoms: 8] score-trial 806 [ligand-score: #-1 at-score: 1.589 r-state: [0] (atom-score: 0.1987) many-atoms-fit: 1 n-atoms: 8] score-trial 807 [ligand-score: #-1 at-score: -1.635 r-state: [0] (atom-score: -0.2043) many-atoms-fit: 1 n-atoms: 8] score-trial 808 [ligand-score: #-1 at-score: 1.405 r-state: [0] (atom-score: 0.1757) many-atoms-fit: 1 n-atoms: 8] score-trial 809 [ligand-score: #-1 at-score: -0.302 r-state: [0] (atom-score: -0.03775) many-atoms-fit: 1 n-atoms: 8] score-trial 810 [ligand-score: #-1 at-score: 0.2886 r-state: [0] (atom-score: 0.03608) many-atoms-fit: 1 n-atoms: 8] score-trial 811 [ligand-score: #-1 at-score: -0.9134 r-state: [0] (atom-score: -0.1142) many-atoms-fit: 1 n-atoms: 8] score-trial 812 [ligand-score: #-1 at-score: -1.944 r-state: [0] (atom-score: -0.243) many-atoms-fit: 1 n-atoms: 8] score-trial 813 [ligand-score: #-1 at-score: 1.057 r-state: [0] (atom-score: 0.1321) many-atoms-fit: 1 n-atoms: 8] score-trial 814 [ligand-score: #-1 at-score: 0.2768 r-state: [0] (atom-score: 0.0346) many-atoms-fit: 1 n-atoms: 8] score-trial 815 [ligand-score: #-1 at-score: -1.369 r-state: [0] (atom-score: -0.1712) many-atoms-fit: 1 n-atoms: 8] score-trial 816 [ligand-score: #-1 at-score: 0.0462 r-state: [0] (atom-score: 0.005775) many-atoms-fit: 1 n-atoms: 8] score-trial 817 [ligand-score: #-1 at-score: 1.083 r-state: [0] (atom-score: 0.1353) many-atoms-fit: 1 n-atoms: 8] score-trial 818 [ligand-score: #-1 at-score: -0.7847 r-state: [0] (atom-score: -0.09809) many-atoms-fit: 1 n-atoms: 8] score-trial 819 [ligand-score: #-1 at-score: -0.8935 r-state: [0] (atom-score: -0.1117) many-atoms-fit: 1 n-atoms: 8] score-trial 820 [ligand-score: #-1 at-score: 0.06615 r-state: [0] (atom-score: 0.008269) many-atoms-fit: 1 n-atoms: 8] score-trial 821 [ligand-score: #-1 at-score: 1.456 r-state: [0] (atom-score: 0.182) many-atoms-fit: 1 n-atoms: 8] score-trial 822 [ligand-score: #-1 at-score: 0.3876 r-state: [0] (atom-score: 0.04845) many-atoms-fit: 1 n-atoms: 8] score-trial 823 [ligand-score: #-1 at-score: 0.3423 r-state: [0] (atom-score: 0.04278) many-atoms-fit: 1 n-atoms: 8] score-trial 824 [ligand-score: #-1 at-score: 0.7862 r-state: [0] (atom-score: 0.09827) many-atoms-fit: 1 n-atoms: 8] score-trial 825 [ligand-score: #-1 at-score: 0.5876 r-state: [0] (atom-score: 0.07345) many-atoms-fit: 1 n-atoms: 8] score-trial 826 [ligand-score: #-1 at-score: 1.413 r-state: [0] (atom-score: 0.1767) many-atoms-fit: 1 n-atoms: 8] score-trial 827 [ligand-score: #-1 at-score: -0.6829 r-state: [0] (atom-score: -0.08536) many-atoms-fit: 1 n-atoms: 8] score-trial 828 [ligand-score: #-1 at-score: 1.01 r-state: [0] (atom-score: 0.1263) many-atoms-fit: 1 n-atoms: 8] score-trial 829 [ligand-score: #-1 at-score: -0.4073 r-state: [0] (atom-score: -0.05091) many-atoms-fit: 1 n-atoms: 8] score-trial 830 [ligand-score: #-1 at-score: 0.1061 r-state: [0] (atom-score: 0.01326) many-atoms-fit: 1 n-atoms: 8] score-trial 831 [ligand-score: #-1 at-score: 0.6606 r-state: [0] (atom-score: 0.08258) many-atoms-fit: 1 n-atoms: 8] score-trial 832 [ligand-score: #-1 at-score: 0.7449 r-state: [0] (atom-score: 0.09312) many-atoms-fit: 1 n-atoms: 8] score-trial 833 [ligand-score: #-1 at-score: -0.5258 r-state: [0] (atom-score: -0.06572) many-atoms-fit: 1 n-atoms: 8] score-trial 834 [ligand-score: #-1 at-score: -1.5 r-state: [0] (atom-score: -0.1875) many-atoms-fit: 1 n-atoms: 8] score-trial 835 [ligand-score: #-1 at-score: 1.376 r-state: [0] (atom-score: 0.172) many-atoms-fit: 1 n-atoms: 8] score-trial 836 [ligand-score: #-1 at-score: -0.7945 r-state: [0] (atom-score: -0.09931) many-atoms-fit: 1 n-atoms: 8] score-trial 837 [ligand-score: #-1 at-score: -0.1772 r-state: [0] (atom-score: -0.02215) many-atoms-fit: 1 n-atoms: 8] score-trial 838 [ligand-score: #-1 at-score: -0.1597 r-state: [0] (atom-score: -0.01996) many-atoms-fit: 1 n-atoms: 8] score-trial 839 [ligand-score: #-1 at-score: 1.729 r-state: [0] (atom-score: 0.2161) many-atoms-fit: 1 n-atoms: 8] score-trial 840 [ligand-score: #-1 at-score: -3.238 r-state: [0] (atom-score: -0.4048) many-atoms-fit: 1 n-atoms: 8] score-trial 841 [ligand-score: #-1 at-score: -4.066 r-state: [0] (atom-score: -0.5082) many-atoms-fit: 1 n-atoms: 8] score-trial 842 [ligand-score: #-1 at-score: -0.05181 r-state: [0] (atom-score: -0.006476) many-atoms-fit: 1 n-atoms: 8] score-trial 843 [ligand-score: #-1 at-score: -0.4842 r-state: [0] (atom-score: -0.06052) many-atoms-fit: 1 n-atoms: 8] score-trial 844 [ligand-score: #-1 at-score: -3.64 r-state: [0] (atom-score: -0.455) many-atoms-fit: 1 n-atoms: 8] score-trial 845 [ligand-score: #-1 at-score: -1.112 r-state: [0] (atom-score: -0.1391) many-atoms-fit: 1 n-atoms: 8] score-trial 846 [ligand-score: #-1 at-score: -1.842 r-state: [0] (atom-score: -0.2302) many-atoms-fit: 1 n-atoms: 8] score-trial 847 [ligand-score: #-1 at-score: -1.217 r-state: [0] (atom-score: -0.1521) many-atoms-fit: 1 n-atoms: 8] score-trial 848 [ligand-score: #-1 at-score: 0.01726 r-state: [0] (atom-score: 0.002158) many-atoms-fit: 1 n-atoms: 8] score-trial 849 [ligand-score: #-1 at-score: 0.892 r-state: [0] (atom-score: 0.1115) many-atoms-fit: 1 n-atoms: 8] score-trial 850 [ligand-score: #-1 at-score: 1.332 r-state: [0] (atom-score: 0.1664) many-atoms-fit: 1 n-atoms: 8] score-trial 851 [ligand-score: #-1 at-score: 0.4748 r-state: [0] (atom-score: 0.05934) many-atoms-fit: 1 n-atoms: 8] score-trial 852 [ligand-score: #-1 at-score: 1.043 r-state: [0] (atom-score: 0.1304) many-atoms-fit: 1 n-atoms: 8] score-trial 853 [ligand-score: #-1 at-score: -0.1031 r-state: [0] (atom-score: -0.01288) many-atoms-fit: 1 n-atoms: 8] score-trial 854 [ligand-score: #-1 at-score: 0.4403 r-state: [0] (atom-score: 0.05504) many-atoms-fit: 1 n-atoms: 8] score-trial 855 [ligand-score: #-1 at-score: 0.6531 r-state: [0] (atom-score: 0.08163) many-atoms-fit: 1 n-atoms: 8] score-trial 856 [ligand-score: #-1 at-score: 0.694 r-state: [0] (atom-score: 0.08675) many-atoms-fit: 1 n-atoms: 8] score-trial 857 [ligand-score: #-1 at-score: 0.003677 r-state: [0] (atom-score: 0.0004597) many-atoms-fit: 1 n-atoms: 8] score-trial 858 [ligand-score: #-1 at-score: 0.633 r-state: [0] (atom-score: 0.07912) many-atoms-fit: 1 n-atoms: 8] score-trial 859 [ligand-score: #-1 at-score: -0.5278 r-state: [0] (atom-score: -0.06597) many-atoms-fit: 1 n-atoms: 8] score-trial 860 [ligand-score: #-1 at-score: -0.4788 r-state: [0] (atom-score: -0.05985) many-atoms-fit: 1 n-atoms: 8] score-trial 861 [ligand-score: #-1 at-score: -0.9659 r-state: [0] (atom-score: -0.1207) many-atoms-fit: 1 n-atoms: 8] score-trial 862 [ligand-score: #-1 at-score: 0.6535 r-state: [0] (atom-score: 0.08169) many-atoms-fit: 1 n-atoms: 8] score-trial 863 [ligand-score: #-1 at-score: -1.298 r-state: [0] (atom-score: -0.1622) many-atoms-fit: 1 n-atoms: 8] score-trial 864 [ligand-score: #-1 at-score: 0.7078 r-state: [0] (atom-score: 0.08847) many-atoms-fit: 1 n-atoms: 8] score-trial 865 [ligand-score: #-1 at-score: 0.8431 r-state: [0] (atom-score: 0.1054) many-atoms-fit: 1 n-atoms: 8] score-trial 866 [ligand-score: #-1 at-score: 0.388 r-state: [0] (atom-score: 0.0485) many-atoms-fit: 1 n-atoms: 8] score-trial 867 [ligand-score: #-1 at-score: -2.296 r-state: [0] (atom-score: -0.287) many-atoms-fit: 1 n-atoms: 8] score-trial 868 [ligand-score: #-1 at-score: -0.01249 r-state: [0] (atom-score: -0.001562) many-atoms-fit: 1 n-atoms: 8] score-trial 869 [ligand-score: #-1 at-score: -0.09304 r-state: [0] (atom-score: -0.01163) many-atoms-fit: 1 n-atoms: 8] score-trial 870 [ligand-score: #-1 at-score: 0.4833 r-state: [0] (atom-score: 0.06042) many-atoms-fit: 1 n-atoms: 8] score-trial 871 [ligand-score: #-1 at-score: -0.8359 r-state: [0] (atom-score: -0.1045) many-atoms-fit: 1 n-atoms: 8] score-trial 872 [ligand-score: #-1 at-score: -0.8218 r-state: [0] (atom-score: -0.1027) many-atoms-fit: 1 n-atoms: 8] score-trial 873 [ligand-score: #-1 at-score: 0.5933 r-state: [0] (atom-score: 0.07416) many-atoms-fit: 1 n-atoms: 8] score-trial 874 [ligand-score: #-1 at-score: -2.309 r-state: [0] (atom-score: -0.2886) many-atoms-fit: 1 n-atoms: 8] score-trial 875 [ligand-score: #-1 at-score: 0.4045 r-state: [0] (atom-score: 0.05056) many-atoms-fit: 1 n-atoms: 8] score-trial 876 [ligand-score: #-1 at-score: 0.2991 r-state: [0] (atom-score: 0.03739) many-atoms-fit: 1 n-atoms: 8] score-trial 877 [ligand-score: #-1 at-score: 0.02057 r-state: [0] (atom-score: 0.002571) many-atoms-fit: 1 n-atoms: 8] score-trial 878 [ligand-score: #-1 at-score: 1.324 r-state: [0] (atom-score: 0.1655) many-atoms-fit: 1 n-atoms: 8] score-trial 879 [ligand-score: #-1 at-score: 0.8915 r-state: [0] (atom-score: 0.1114) many-atoms-fit: 1 n-atoms: 8] score-trial 880 [ligand-score: #-1 at-score: -0.01018 r-state: [0] (atom-score: -0.001273) many-atoms-fit: 1 n-atoms: 8] score-trial 881 [ligand-score: #-1 at-score: -2.918 r-state: [0] (atom-score: -0.3648) many-atoms-fit: 1 n-atoms: 8] score-trial 882 [ligand-score: #-1 at-score: 0.2051 r-state: [0] (atom-score: 0.02563) many-atoms-fit: 1 n-atoms: 8] score-trial 883 [ligand-score: #-1 at-score: -0.1736 r-state: [0] (atom-score: -0.0217) many-atoms-fit: 1 n-atoms: 8] score-trial 884 [ligand-score: #-1 at-score: 0.9458 r-state: [0] (atom-score: 0.1182) many-atoms-fit: 1 n-atoms: 8] score-trial 885 [ligand-score: #-1 at-score: -1.909 r-state: [0] (atom-score: -0.2386) many-atoms-fit: 1 n-atoms: 8] score-trial 886 [ligand-score: #-1 at-score: -0.2121 r-state: [0] (atom-score: -0.02651) many-atoms-fit: 1 n-atoms: 8] score-trial 887 [ligand-score: #-1 at-score: 0.9347 r-state: [0] (atom-score: 0.1168) many-atoms-fit: 1 n-atoms: 8] score-trial 888 [ligand-score: #-1 at-score: -0.3133 r-state: [0] (atom-score: -0.03916) many-atoms-fit: 1 n-atoms: 8] score-trial 889 [ligand-score: #-1 at-score: 0.478 r-state: [0] (atom-score: 0.05975) many-atoms-fit: 1 n-atoms: 8] score-trial 890 [ligand-score: #-1 at-score: 1.169 r-state: [0] (atom-score: 0.1462) many-atoms-fit: 1 n-atoms: 8] score-trial 891 [ligand-score: #-1 at-score: 2.991 r-state: [0] (atom-score: 0.3738) many-atoms-fit: 1 n-atoms: 8] score-trial 892 [ligand-score: #-1 at-score: 0.1033 r-state: [0] (atom-score: 0.01292) many-atoms-fit: 1 n-atoms: 8] score-trial 893 [ligand-score: #-1 at-score: 0.03413 r-state: [0] (atom-score: 0.004266) many-atoms-fit: 1 n-atoms: 8] score-trial 894 [ligand-score: #-1 at-score: -0.8932 r-state: [0] (atom-score: -0.1116) many-atoms-fit: 1 n-atoms: 8] score-trial 895 [ligand-score: #-1 at-score: 2.087 r-state: [0] (atom-score: 0.2609) many-atoms-fit: 1 n-atoms: 8] score-trial 896 [ligand-score: #-1 at-score: 0.6891 r-state: [0] (atom-score: 0.08614) many-atoms-fit: 1 n-atoms: 8] score-trial 897 [ligand-score: #-1 at-score: -1.171 r-state: [0] (atom-score: -0.1464) many-atoms-fit: 1 n-atoms: 8] score-trial 898 [ligand-score: #-1 at-score: -0.6215 r-state: [0] (atom-score: -0.07769) many-atoms-fit: 1 n-atoms: 8] score-trial 899 [ligand-score: #-1 at-score: -0.8785 r-state: [0] (atom-score: -0.1098) many-atoms-fit: 1 n-atoms: 8] score-trial 900 [ligand-score: #-1 at-score: -0.3485 r-state: [0] (atom-score: -0.04357) many-atoms-fit: 1 n-atoms: 8] score-trial 901 [ligand-score: #-1 at-score: 0.7447 r-state: [0] (atom-score: 0.09308) many-atoms-fit: 1 n-atoms: 8] score-trial 902 [ligand-score: #-1 at-score: -1.768 r-state: [0] (atom-score: -0.221) many-atoms-fit: 1 n-atoms: 8] score-trial 903 [ligand-score: #-1 at-score: -1.828 r-state: [0] (atom-score: -0.2285) many-atoms-fit: 1 n-atoms: 8] score-trial 904 [ligand-score: #-1 at-score: -0.6931 r-state: [0] (atom-score: -0.08664) many-atoms-fit: 1 n-atoms: 8] score-trial 905 [ligand-score: #-1 at-score: 1.195 r-state: [0] (atom-score: 0.1493) many-atoms-fit: 1 n-atoms: 8] score-trial 906 [ligand-score: #-1 at-score: -0.3894 r-state: [0] (atom-score: -0.04868) many-atoms-fit: 1 n-atoms: 8] score-trial 907 [ligand-score: #-1 at-score: -0.02393 r-state: [0] (atom-score: -0.002991) many-atoms-fit: 1 n-atoms: 8] score-trial 908 [ligand-score: #-1 at-score: 0.8828 r-state: [0] (atom-score: 0.1103) many-atoms-fit: 1 n-atoms: 8] score-trial 909 [ligand-score: #-1 at-score: -0.5136 r-state: [0] (atom-score: -0.0642) many-atoms-fit: 1 n-atoms: 8] score-trial 910 [ligand-score: #-1 at-score: 0.7069 r-state: [0] (atom-score: 0.08837) many-atoms-fit: 1 n-atoms: 8] score-trial 911 [ligand-score: #-1 at-score: -1.131 r-state: [0] (atom-score: -0.1414) many-atoms-fit: 1 n-atoms: 8] score-trial 912 [ligand-score: #-1 at-score: 0.9813 r-state: [0] (atom-score: 0.1227) many-atoms-fit: 1 n-atoms: 8] score-trial 913 [ligand-score: #-1 at-score: -0.8444 r-state: [0] (atom-score: -0.1056) many-atoms-fit: 1 n-atoms: 8] score-trial 914 [ligand-score: #-1 at-score: -0.4298 r-state: [0] (atom-score: -0.05372) many-atoms-fit: 1 n-atoms: 8] score-trial 915 [ligand-score: #-1 at-score: -0.2882 r-state: [0] (atom-score: -0.03603) many-atoms-fit: 1 n-atoms: 8] score-trial 916 [ligand-score: #-1 at-score: -0.9103 r-state: [0] (atom-score: -0.1138) many-atoms-fit: 1 n-atoms: 8] score-trial 917 [ligand-score: #-1 at-score: 0.7821 r-state: [0] (atom-score: 0.09776) many-atoms-fit: 1 n-atoms: 8] score-trial 918 [ligand-score: #-1 at-score: 2.379 r-state: [0] (atom-score: 0.2974) many-atoms-fit: 1 n-atoms: 8] score-trial 919 [ligand-score: #-1 at-score: 0.8702 r-state: [0] (atom-score: 0.1088) many-atoms-fit: 1 n-atoms: 8] score-trial 920 [ligand-score: #-1 at-score: 0.6265 r-state: [0] (atom-score: 0.07832) many-atoms-fit: 1 n-atoms: 8] score-trial 921 [ligand-score: #-1 at-score: 1.031 r-state: [0] (atom-score: 0.1289) many-atoms-fit: 1 n-atoms: 8] score-trial 922 [ligand-score: #-1 at-score: 0.5472 r-state: [0] (atom-score: 0.06839) many-atoms-fit: 1 n-atoms: 8] score-trial 923 [ligand-score: #-1 at-score: 0.4652 r-state: [0] (atom-score: 0.05815) many-atoms-fit: 1 n-atoms: 8] score-trial 924 [ligand-score: #-1 at-score: -0.9653 r-state: [0] (atom-score: -0.1207) many-atoms-fit: 1 n-atoms: 8] score-trial 925 [ligand-score: #-1 at-score: 0.6346 r-state: [0] (atom-score: 0.07933) many-atoms-fit: 1 n-atoms: 8] score-trial 926 [ligand-score: #-1 at-score: 0.814 r-state: [0] (atom-score: 0.1017) many-atoms-fit: 1 n-atoms: 8] score-trial 927 [ligand-score: #-1 at-score: 0.5352 r-state: [0] (atom-score: 0.0669) many-atoms-fit: 1 n-atoms: 8] score-trial 928 [ligand-score: #-1 at-score: 1.018 r-state: [0] (atom-score: 0.1272) many-atoms-fit: 1 n-atoms: 8] score-trial 929 [ligand-score: #-1 at-score: 1.228 r-state: [0] (atom-score: 0.1535) many-atoms-fit: 1 n-atoms: 8] score-trial 930 [ligand-score: #-1 at-score: 0.2784 r-state: [0] (atom-score: 0.0348) many-atoms-fit: 1 n-atoms: 8] score-trial 931 [ligand-score: #-1 at-score: -0.3175 r-state: [0] (atom-score: -0.03968) many-atoms-fit: 1 n-atoms: 8] score-trial 932 [ligand-score: #-1 at-score: -1.71 r-state: [0] (atom-score: -0.2138) many-atoms-fit: 1 n-atoms: 8] score-trial 933 [ligand-score: #-1 at-score: 0.2068 r-state: [0] (atom-score: 0.02585) many-atoms-fit: 1 n-atoms: 8] score-trial 934 [ligand-score: #-1 at-score: 1.184 r-state: [0] (atom-score: 0.148) many-atoms-fit: 1 n-atoms: 8] score-trial 935 [ligand-score: #-1 at-score: -0.1715 r-state: [0] (atom-score: -0.02144) many-atoms-fit: 1 n-atoms: 8] score-trial 936 [ligand-score: #-1 at-score: -3.15 r-state: [0] (atom-score: -0.3938) many-atoms-fit: 1 n-atoms: 8] score-trial 937 [ligand-score: #-1 at-score: -0.42 r-state: [0] (atom-score: -0.05251) many-atoms-fit: 1 n-atoms: 8] score-trial 938 [ligand-score: #-1 at-score: -0.1513 r-state: [0] (atom-score: -0.01891) many-atoms-fit: 1 n-atoms: 8] score-trial 939 [ligand-score: #-1 at-score: 0.7078 r-state: [0] (atom-score: 0.08847) many-atoms-fit: 1 n-atoms: 8] score-trial 940 [ligand-score: #-1 at-score: 0.2858 r-state: [0] (atom-score: 0.03572) many-atoms-fit: 1 n-atoms: 8] score-trial 941 [ligand-score: #-1 at-score: -0.4334 r-state: [0] (atom-score: -0.05418) many-atoms-fit: 1 n-atoms: 8] score-trial 942 [ligand-score: #-1 at-score: -2.568 r-state: [0] (atom-score: -0.321) many-atoms-fit: 1 n-atoms: 8] score-trial 943 [ligand-score: #-1 at-score: -2.21 r-state: [0] (atom-score: -0.2762) many-atoms-fit: 1 n-atoms: 8] score-trial 944 [ligand-score: #-1 at-score: 0.4074 r-state: [0] (atom-score: 0.05093) many-atoms-fit: 1 n-atoms: 8] score-trial 945 [ligand-score: #-1 at-score: -4.734 r-state: [0] (atom-score: -0.5917) many-atoms-fit: 1 n-atoms: 8] score-trial 946 [ligand-score: #-1 at-score: -0.4762 r-state: [0] (atom-score: -0.05953) many-atoms-fit: 1 n-atoms: 8] score-trial 947 [ligand-score: #-1 at-score: 0.5352 r-state: [0] (atom-score: 0.0669) many-atoms-fit: 1 n-atoms: 8] score-trial 948 [ligand-score: #-1 at-score: 0.3831 r-state: [0] (atom-score: 0.04789) many-atoms-fit: 1 n-atoms: 8] score-trial 949 [ligand-score: #-1 at-score: -0.5984 r-state: [0] (atom-score: -0.0748) many-atoms-fit: 1 n-atoms: 8] score-trial 950 [ligand-score: #-1 at-score: -3.294 r-state: [0] (atom-score: -0.4118) many-atoms-fit: 1 n-atoms: 8] score-trial 951 [ligand-score: #-1 at-score: -0.3946 r-state: [0] (atom-score: -0.04932) many-atoms-fit: 1 n-atoms: 8] score-trial 952 [ligand-score: #-1 at-score: 0.7187 r-state: [0] (atom-score: 0.08984) many-atoms-fit: 1 n-atoms: 8] score-trial 953 [ligand-score: #-1 at-score: 1.179 r-state: [0] (atom-score: 0.1473) many-atoms-fit: 1 n-atoms: 8] score-trial 954 [ligand-score: #-1 at-score: -0.312 r-state: [0] (atom-score: -0.039) many-atoms-fit: 1 n-atoms: 8] score-trial 955 [ligand-score: #-1 at-score: 0.2227 r-state: [0] (atom-score: 0.02784) many-atoms-fit: 1 n-atoms: 8] score-trial 956 [ligand-score: #-1 at-score: -1.247 r-state: [0] (atom-score: -0.1558) many-atoms-fit: 1 n-atoms: 8] score-trial 957 [ligand-score: #-1 at-score: 0.3395 r-state: [0] (atom-score: 0.04244) many-atoms-fit: 1 n-atoms: 8] score-trial 958 [ligand-score: #-1 at-score: 1.239 r-state: [0] (atom-score: 0.1548) many-atoms-fit: 1 n-atoms: 8] score-trial 959 [ligand-score: #-1 at-score: 0.01208 r-state: [0] (atom-score: 0.00151) many-atoms-fit: 1 n-atoms: 8] score-trial 960 [ligand-score: #-1 at-score: -4.185 r-state: [0] (atom-score: -0.5232) many-atoms-fit: 1 n-atoms: 8] score-trial 961 [ligand-score: #-1 at-score: -0.2485 r-state: [0] (atom-score: -0.03107) many-atoms-fit: 1 n-atoms: 8] score-trial 962 [ligand-score: #-1 at-score: 0.7504 r-state: [0] (atom-score: 0.0938) many-atoms-fit: 1 n-atoms: 8] score-trial 963 [ligand-score: #-1 at-score: 0.03642 r-state: [0] (atom-score: 0.004552) many-atoms-fit: 1 n-atoms: 8] score-trial 964 [ligand-score: #-1 at-score: 1.495 r-state: [0] (atom-score: 0.1868) many-atoms-fit: 1 n-atoms: 8] score-trial 965 [ligand-score: #-1 at-score: 0.6178 r-state: [0] (atom-score: 0.07722) many-atoms-fit: 1 n-atoms: 8] score-trial 966 [ligand-score: #-1 at-score: -0.501 r-state: [0] (atom-score: -0.06263) many-atoms-fit: 1 n-atoms: 8] score-trial 967 [ligand-score: #-1 at-score: 0.8448 r-state: [0] (atom-score: 0.1056) many-atoms-fit: 1 n-atoms: 8] score-trial 968 [ligand-score: #-1 at-score: 0.4777 r-state: [0] (atom-score: 0.05971) many-atoms-fit: 1 n-atoms: 8] score-trial 969 [ligand-score: #-1 at-score: 0.8427 r-state: [0] (atom-score: 0.1053) many-atoms-fit: 1 n-atoms: 8] score-trial 970 [ligand-score: #-1 at-score: -0.9804 r-state: [0] (atom-score: -0.1226) many-atoms-fit: 1 n-atoms: 8] score-trial 971 [ligand-score: #-1 at-score: 2.495 r-state: [0] (atom-score: 0.3119) many-atoms-fit: 1 n-atoms: 8] score-trial 972 [ligand-score: #-1 at-score: -0.6527 r-state: [0] (atom-score: -0.08159) many-atoms-fit: 1 n-atoms: 8] score-trial 973 [ligand-score: #-1 at-score: 0.3189 r-state: [0] (atom-score: 0.03987) many-atoms-fit: 1 n-atoms: 8] score-trial 974 [ligand-score: #-1 at-score: 2.371 r-state: [0] (atom-score: 0.2964) many-atoms-fit: 1 n-atoms: 8] score-trial 975 [ligand-score: #-1 at-score: -0.9354 r-state: [0] (atom-score: -0.1169) many-atoms-fit: 1 n-atoms: 8] score-trial 976 [ligand-score: #-1 at-score: 0.09594 r-state: [0] (atom-score: 0.01199) many-atoms-fit: 1 n-atoms: 8] score-trial 977 [ligand-score: #-1 at-score: 0.3091 r-state: [0] (atom-score: 0.03863) many-atoms-fit: 1 n-atoms: 8] score-trial 978 [ligand-score: #-1 at-score: 0.8441 r-state: [0] (atom-score: 0.1055) many-atoms-fit: 1 n-atoms: 8] score-trial 979 [ligand-score: #-1 at-score: -0.8941 r-state: [0] (atom-score: -0.1118) many-atoms-fit: 1 n-atoms: 8] score-trial 980 [ligand-score: #-1 at-score: 0.9386 r-state: [0] (atom-score: 0.1173) many-atoms-fit: 1 n-atoms: 8] score-trial 981 [ligand-score: #-1 at-score: -3.153 r-state: [0] (atom-score: -0.3941) many-atoms-fit: 1 n-atoms: 8] score-trial 982 [ligand-score: #-1 at-score: 0.5853 r-state: [0] (atom-score: 0.07316) many-atoms-fit: 1 n-atoms: 8] score-trial 983 [ligand-score: #-1 at-score: -1.055 r-state: [0] (atom-score: -0.1319) many-atoms-fit: 1 n-atoms: 8] score-trial 984 [ligand-score: #-1 at-score: -0.625 r-state: [0] (atom-score: -0.07813) many-atoms-fit: 1 n-atoms: 8] score-trial 985 [ligand-score: #-1 at-score: -2.939 r-state: [0] (atom-score: -0.3674) many-atoms-fit: 1 n-atoms: 8] score-trial 986 [ligand-score: #-1 at-score: 0.258 r-state: [0] (atom-score: 0.03225) many-atoms-fit: 1 n-atoms: 8] score-trial 987 [ligand-score: #-1 at-score: -0.547 r-state: [0] (atom-score: -0.06838) many-atoms-fit: 1 n-atoms: 8] score-trial 988 [ligand-score: #-1 at-score: -0.2002 r-state: [0] (atom-score: -0.02502) many-atoms-fit: 1 n-atoms: 8] score-trial 989 [ligand-score: #-1 at-score: 0.2933 r-state: [0] (atom-score: 0.03666) many-atoms-fit: 1 n-atoms: 8] score-trial 990 [ligand-score: #-1 at-score: -0.6776 r-state: [0] (atom-score: -0.08469) many-atoms-fit: 1 n-atoms: 8] score-trial 991 [ligand-score: #-1 at-score: -0.2129 r-state: [0] (atom-score: -0.02661) many-atoms-fit: 1 n-atoms: 8] score-trial 992 [ligand-score: #-1 at-score: -0.01334 r-state: [0] (atom-score: -0.001667) many-atoms-fit: 1 n-atoms: 8] score-trial 993 [ligand-score: #-1 at-score: 0.6917 r-state: [0] (atom-score: 0.08646) many-atoms-fit: 1 n-atoms: 8] score-trial 994 [ligand-score: #-1 at-score: 0.6129 r-state: [0] (atom-score: 0.07661) many-atoms-fit: 1 n-atoms: 8] score-trial 995 [ligand-score: #-1 at-score: 0.2108 r-state: [0] (atom-score: 0.02635) many-atoms-fit: 1 n-atoms: 8] score-trial 996 [ligand-score: #-1 at-score: 1.885 r-state: [0] (atom-score: 0.2356) many-atoms-fit: 1 n-atoms: 8] score-trial 997 [ligand-score: #-1 at-score: 0.9264 r-state: [0] (atom-score: 0.1158) many-atoms-fit: 1 n-atoms: 8] score-trial 998 [ligand-score: #-1 at-score: -1.085 r-state: [0] (atom-score: -0.1356) many-atoms-fit: 1 n-atoms: 8] score-trial 999 [ligand-score: #-1 at-score: -0.4754 r-state: [0] (atom-score: -0.05943) many-atoms-fit: 1 n-atoms: 8] WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model INFO:: mutating residue in add_cb_to_terminal_res INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-add-terminal-1-test.pdb_Fri_Mar_24_16:25:55_2017_modification_0.pdb.gz INFO:: backup file coot-backup/atom_selection_from_tutorial-add-terminal-1-test.pdb_Fri_Mar_24_16:25:55_2017_modification_0.pdb.gz INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/frag-2wot.pdb PDB file /lmb/home/pemsley/data/greg-data/frag-2wot.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links Molecule 11 read successfully DEBUG:: there were 0 types with no dictionary WARNING:: add_terminal_residue_using_phi_psi() residue not found for "XX" 276 INFO:: backup file coot-backup/atom_selection_from_tutorial-modern.pdb_Fri_Mar_24_16:25:57_2017_modification_0.pdb.gz INFO:: backup file coot-backup/atom_selection_from_tutorial-modern.pdb_Fri_Mar_24_16:25:57_2017_modification_1.pdb.gz INFO:: backup file coot-backup/atom_selection_from_tutorial-modern.pdb_Fri_Mar_24_16:25:57_2017_modification_2.pdb.gz INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/rotamer-test-fragment.pdb PDB file /lmb/home/pemsley/data/greg-data/rotamer-test-fragment.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links Molecule 14 read successfully DEBUG:: there were 0 types with no dictionary INFO:: Reading rotamer probability tables... primitive chis: Failure to find correct atom quads in residue atoms quad needed: : N : : CA : : CB : : OG1: INFO:: un altconfed rotamer with no chis [spec: 1 "A" 16 ""] INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/res098.pdb PDB file /lmb/home/pemsley/data/greg-data/res098.pdb has been read. Spacegroup: P 41 21 2 INFO:: Found 1 models Model 1 had 0 links Molecule 15 read successfully DEBUG:: there were 0 types with no dictionary created 6 bond restraints created 6 angle restraints created 0 plane restraints created 1 chiral vol restraints created 13 restraints INFO:: GetSelIndex (make_flanking_atoms_restraints) returned 2 residues (flanking restraints) INFO:: GetSelIndex (make_flanking_atoms_restraints) returned 2 residues (flanking restraints) Flanking residue restraints: 2 bond links 7 angle links 4 plane links 2 trans-peptide links 0 parallel plane restraints INFO:: make_restraints(): made 9 non-bonded restraints initial distortion_score: 26.65 Initial RMS Z values bonds: 0.2292 angles: 0.4339 torsions: N/A planes: 0.3222 non-bonded: 0 chiral vol: 0.1627 rama plot: N/A start_pos: N/A GemanMcCl: N/A Minimum found (iteration number 143) at 9.945 Final Estimated RMS Z Scores: bonds: 0.09509 angles: 0.6654 torsions: N/A planes: 0.649 non-bonded: 0 chiral vol: 0.5907 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 18 selected atoms found 158 all-atom contacts SUCCESS TIME:: (dragged refinement): 9.768 debug:: restraints results 1 5 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_res098.pdb_Fri_Mar_24_16:26:00_2017_modification_0.pdb.gz INFO:: replace_coords: 7 atoms updated. INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 16 read successfully DEBUG:: there were 0 types with no dictionary INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 2.2 INFO grid sampling...Nuvw = ( 160, 192, 96) INFO:: 0.027 seconds to read MTZ file INFO:: 0 seconds to initialize map INFO:: 0.034 seconds for FFT INFO:: 0.006 seconds for statistics Map mean: ........ 1.229e-09 Map sigma: ....... 0.3115 Map maximum: ..... 3.052 Map minimum: ..... -0.9217 INFO:: 0.382 seconds for contour map INFO:: 0.449 seconds in total here in split_residue() DEBUG:: split_residue table 0 N :: INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:26:01_2017_modification_0.pdb.gz split_residue(int atom_index, int alt_conf_split_type) returns 0 debug:: split_residue() returned 0 "" ------------ ERROR! ------------------- moving_atoms_asc_type not known: 0 ------------ ERROR! ------------------- attempting to delete NULL moving_atoms_asc.mol ignoring INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:26:01_2017_modification_1.pdb.gz INFO:: replace_coords: 8 atoms updated. Fitting score for best rotamer: 12.05 INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/pdb3knw.ent PDB file /lmb/home/pemsley/data/greg-data/pdb3knw.ent has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 30 links INFO:: NCS chain comparison 185/199 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 18 read successfully DEBUG:: there were 1 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_pdb3knw.ent_Fri_Mar_24_16:26:02_2017_modification_0.pdb.gz INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/pdb1py3.ent PDB file /lmb/home/pemsley/data/greg-data/pdb1py3.ent has been read. Spacegroup: C 1 2 1 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 91/204 INFO:: NCS chain comparison 90/204 INFO:: NCS chain comparison 175/179 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain C onto Chain B" Molecule 19 read successfully DEBUG:: there were 0 types with no dictionary WARNING:: missing atoms bad atom indexing in atom_index_quad::torsion() WARNING:: missing atoms bad atom indexing in atom_index_quad::torsion() INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_pdb1py3.ent_Fri_Mar_24_16:26:04_2017_modification_0.pdb.gz INFO:: (result) TYR swapped atoms in [spec: 1 "A" 30 ""] TYR INFO:: (result) ASP swapped atoms in [spec: 1 "A" 35 ""] ASP INFO:: (result) PHE swapped atoms in [spec: 1 "A" 39 ""] PHE INFO:: (result) TYR swapped atoms in [spec: 1 "A" 54 ""] TYR INFO:: (result) PHE swapped atoms in [spec: 1 "A" 57 ""] PHE INFO:: (result) ASP swapped atoms in [spec: 1 "A" 66 ""] ASP INFO:: (result) PHE swapped atoms in [spec: 1 "A" 90 ""] PHE INFO:: (result) ASP swapped atoms in [spec: 1 "B" 2 ""] ASP INFO:: (result) TYR swapped atoms in [spec: 1 "B" 30 ""] TYR INFO:: (result) ASP swapped atoms in [spec: 1 "B" 35 ""] ASP INFO:: (result) PHE swapped atoms in [spec: 1 "B" 39 ""] PHE INFO:: (result) TYR swapped atoms in [spec: 1 "B" 54 ""] TYR INFO:: (result) TYR swapped atoms in [spec: 1 "B" 77 ""] TYR INFO:: (result) ASP swapped atoms in [spec: 1 "B" 85 ""] ASP INFO:: (result) PHE swapped atoms in [spec: 1 "B" 90 ""] PHE INFO:: (result) TYR swapped atoms in [spec: 1 "C" 30 ""] TYR INFO:: (result) TYR swapped atoms in [spec: 1 "C" 32 ""] TYR INFO:: (result) ASP swapped atoms in [spec: 1 "C" 35 ""] ASP INFO:: (result) PHE swapped atoms in [spec: 1 "C" 39 ""] PHE WARNING:: missing atoms bad atom indexing in atom_index_quad::torsion() WARNING:: missing atoms bad atom indexing in atom_index_quad::torsion() INFO:: (result) TYR swapped atoms in [spec: 1 "C" 54 ""] TYR INFO:: (result) PHE swapped atoms in [spec: 1 "C" 57 ""] PHE INFO:: (result) TYR swapped atoms in [spec: 1 "C" 81 ""] TYR INFO:: (result) ASP swapped atoms in [spec: 1 "C" 85 ""] ASP INFO:: (result) PHE swapped atoms in [spec: 1 "C" 90 ""] PHE INFO:: (result) ASP swapped atoms in [spec: 1 "C" 94 ""] ASP Good afternoon Paul Emsley PI Garib Murshudov added 28092012. Welcome to Coot 0.8.8. === greg-tests tests === Loading greg-tests/begin.grg ... =============================================================== ==================== Testing ================================== =============================================================== Loaded greg-tests/begin.grg Running 01-pdb+mtz.scm ... Entered testcase - Post Go To Atom no molecules PASS: Post Go To Atom no molecules Entered testcase - Close bad molecule PASS: Close bad molecule Entered testcase - Read coordinates test PASS: Read coordinates test Entered testcase - New molecule from bogus molecule PASS: New molecule from bogus molecule Entered testcase - Don't crash on empty NCS from mmCIF file closing molecule number 1 PASS: Don't crash on empty NCS from mmCIF file Entered testcase - New molecule from bogus atom selection INFO:: pre-n-molecules 2 post-n-molecules 2 PASS: New molecule from bogus atom selection Entered testcase - ins code change and Goto atom over an ins code break pre and post ins codes: "" "A" pass: ("A" 68 "" " CA ") pass: ("A" 68 "B" " CA ") pass: ("A" 68 "B" " CA ") pass: ("A" 68 "B" " CA ") pass: ("A" 68 "A" " CA ") pass: ("A" 68 "" " CA ") pass: ("A" 66 "" " CA ") PASS: ins code change and Goto atom over an ins code break Entered testcase - Read a bogus map PASS: Read a bogus map Entered testcase - Read MTZ test PASS: Read MTZ test Entered testcase - Auto-read bad MTZ test got status: #() got status: #() PASS: Auto-read bad MTZ test Entered testcase - Map Sigma INFO:: map sigmas 0.311500996351242 #f PASS: Map Sigma Entered testcase - Another Level Test PASS: Another Level Test Entered testcase - Sharpen map from map PASS: Sharpen map from map Entered testcase - db-main makes mainchain PASS: db-main makes mainchain Entered testcase - Set Atom Attribute Test PASS: Set Atom Attribute Test Entered testcase - Add Terminal Residue Test PASS: Add Terminal Residue Test Entered testcase - Adding residue by phi psi, no crash PASS: Adding residue by phi psi, no crash Entered testcase - Select by Sphere Sphere mol: there are 4 residues in chain "B" Found 20 sphere atoms PASS: Select by Sphere Entered testcase - Test Views PASS: Test Views Entered testcase - Label Atoms and Delete PASS: Label Atoms and Delete Entered testcase - Rotamer outliers PASS: Rotamer outliers Entered testcase - Alt Conf Occ Sum Reset For atom " CE " "A" returning occ 0.699999988079071 For atom " CE " "B" returning occ 0.200000002980232 For atom " NZ " "A" returning occ 0.699999988079071 For atom " NZ " "B" returning occ 0.200000002980232 For atom " CE " "A" returning occ 0.699999988079071 For atom " CE " "B" returning occ 0.200000002980232 For atom " NZ " "A" returning occ 0.699999988079071 For atom " NZ " "B" returning occ 0.200000002980232 test for closeness: 1.79999998211861 1.79999998211861 PASS: Alt Conf Occ Sum Reset Entered testcase - Correct occupancies after auto-fit rotamer on alt-confed residue PASS: Correct occupancies after auto-fit rotamer on alt-confed residue Entered testcase - Rotamers work on MSE se-1: (("SE " "") (0.699999988079071 2.0 "SE" "") (58.7999992370605 66.5329971313477 0.0469999983906746)) se-2: (("SE " "") (0.699999988079071 2.0 "SE" "") (60.1311187744141 69.3484802246094 -0.673518776893616)) PASS: Rotamers work on MSE Entered testcase - Hs are correctly swapped on a TYR bond-length-within-tolerance? bond-length 0.93069991132425 with target 0.93 and tolerance 0.02 for atom ((" CD1" "") (1.0 (22.3700008392334 0.288300007581711 0.351099997758865 0.210400000214577 0.0551000013947487 0.0124000003561378 0.00350000010803342) " C" "") (61.2610015869141 -13.2200002670288 1.25)) is ((" HD1" "") (1.0 22.7800006866455 " H" "") (61.4099998474121 -12.8690004348755 2.09899997711182)) bond-length-within-tolerance? bond-length 0.930136198469449 with target 0.93 and tolerance 0.02 for atom ((" CD2" "") (1.0 (24.4099998474121 0.258899986743927 0.405699998140335 0.262800008058548 0.0627999976277351 -0.0269000008702278 -0.00970000028610229) " C" "") (59.9500007629395 -13.3459997177124 -0.740000009536743)) is ((" HD2" "") (1.0 24.3099994659424 " H" "") (59.2050018310547 -13.0869998931885 -1.23300004005432)) bond-length-within-tolerance? bond-length 0.930888837109095 with target 0.93 and tolerance 0.02 for atom ((" CE1" "") (1.0 (22.1599998474121 0.280600011348724 0.314999997615814 0.246199995279312 0.0603000000119209 -0.0186000000685453 -0.0172000005841255) " C" "") (62.1650009155273 -14.1079998016357 0.726000010967255)) is ((" HE1" "") (1.0 22.1200008392334 " H" "") (62.9140014648438 -14.3520002365112 1.22200000286102)) bond-length-within-tolerance? bond-length 0.929591631283786 with target 0.93 and tolerance 0.02 for atom ((" CE2" "") (1.0 (23.9099998474121 0.281399995088577 0.359200000762939 0.267500013113022 0.0529999993741512 -0.0285000000149012 -0.0131999999284744) " C" "") (60.8559989929199 -14.2670001983643 -1.29900002479553)) is ((" HE2" "") (1.0 23.5400009155273 " H" "") (60.7249984741211 -14.6049995422363 -2.15499997138977)) INFO:: 25 residues had their atoms swapped INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 20 read successfully DEBUG:: there were 0 types with no dictionary INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 2.2 INFO grid sampling...Nuvw = ( 160, 192, 96) INFO:: 0.026 seconds to read MTZ file INFO:: 0.001 seconds to initialize map INFO:: 0.033 seconds for FFT INFO:: 0.007 seconds for statistics Map mean: ........ 1.229e-09 Map sigma: ....... 0.3115 Map maximum: ..... 3.052 Map minimum: ..... -0.9217 INFO:: 0.359 seconds for contour map INFO:: 0.426 seconds in total here in split_residue() DEBUG:: split_residue table 0 N :: INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:26:05_2017_modification_0.pdb.gz split_residue(int atom_index, int alt_conf_split_type) returns 0 debug:: split_residue() returned 0 "" INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/alt-conf-pepflip-test.pdb PDB file /lmb/home/pemsley/data/greg-data/alt-conf-pepflip-test.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links Molecule 22 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_alt-conf-pepflip-test.pdb_Fri_Mar_24_16:26:07_2017_modification_0.pdb.gz flipped 65 A INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern-cis-pep-12A_refmac0.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern-cis-pep-12A_refmac0.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 23 read successfully DEBUG:: there were 0 types with no dictionary in molecule_class_info_t::cis_trans_conversion() atom_sel.mol is 0xc906b40 omega: 1 12.77 degrees INFO This is a CIS peptide - making it TRANS INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern-cis-pep-12A_refmac0.pdb_Fri_Mar_24_16:26:09_2017_modification_0.pdb.gz INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern-cis-pep-12A_refmac0.pdb_Fri_Mar_24_16:26:09_2017_modification_1.pdb.gz INFO:: Removing CIS peptide from PDB header: A 11 A 12 flipped 11 A INFO:: mutate 11 A to a GLY INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern-cis-pep-12A_refmac0.pdb_Fri_Mar_24_16:26:09_2017_modification_2.pdb.gz created 10 bond restraints created 10 angle restraints created 0 plane restraints created 1 chiral vol restraints created 21 restraints INFO:: GetSelIndex (make_link_restraints) returned 2 residues (for link restraints) between (and including) residues 11 and 12 of chain A Link restraints: 1 bond links 4 angle links 2 plane links 1 trans-peptide links 0 parallel plane restraints INFO:: GetSelIndex (make_flanking_atoms_restraints) returned 2 residues (flanking restraints) INFO:: GetSelIndex (make_flanking_atoms_restraints) returned 2 residues (flanking restraints) Flanking residue restraints: 2 bond links 7 angle links 4 plane links 2 trans-peptide links 0 parallel plane restraints INFO:: make_restraints(): made 27 non-bonded restraints initial distortion_score: 4092 Initial RMS Z values bonds: 15.46 angles: 7.124 torsions: N/A planes: 2.181 non-bonded: 126.2 chiral vol: 3.045 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 23 selected atoms found 204 all-atom contacts Minimum found (iteration number 1) at -4926 Final Estimated RMS Z Scores: bonds: 0.9341 angles: 0.8074 torsions: N/A planes: 2.589 non-bonded: 0.1808 chiral vol: 0.3762 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 23 selected atoms found 204 all-atom contacts SUCCESS TIME:: (dragged refinement): 19.24 Refinement elapsed time: 0.017 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern-cis-pep-12A_refmac0.pdb_Fri_Mar_24_16:26:09_2017_modification_3.pdb.gz INFO:: replace_coords: 11 atoms updated. INFO:: mutate 11 A to a LEU INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern-cis-pep-12A_refmac0.pdb_Fri_Mar_24_16:26:09_2017_modification_4.pdb.gz INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern-cis-pep-12A_refmac0.pdb_Fri_Mar_24_16:26:09_2017_modification_5.pdb.gz INFO:: replace_coords: 8 atoms updated. Fitting score for best rotamer: 8.733 created 14 bond restraints created 16 angle restraints created 0 plane restraints created 2 chiral vol restraints created 32 restraints INFO:: GetSelIndex (make_link_restraints) returned 2 residues (for link restraints) between (and including) residues 11 and 12 of chain A Link restraints: 1 bond links 4 angle links 2 plane links 1 trans-peptide links 0 parallel plane restraints INFO:: GetSelIndex (make_flanking_atoms_restraints) returned 2 residues (flanking restraints) INFO:: GetSelIndex (make_flanking_atoms_restraints) returned 2 residues (flanking restraints) Flanking residue restraints: 2 bond links 7 angle links 4 plane links 2 trans-peptide links 0 parallel plane restraints INFO:: make_restraints(): made 63 non-bonded restraints initial distortion_score: -6100 Initial RMS Z values bonds: 0.9049 angles: 1.494 torsions: N/A planes: 3.146 non-bonded: 0.4838 chiral vol: 0.4479 rama plot: N/A start_pos: N/A GemanMcCl: N/A Minimum found (iteration number 95) at -6207 Final Estimated RMS Z Scores: bonds: 0.9112 angles: 0.7328 torsions: N/A planes: 2.659 non-bonded: 0.08482 chiral vol: 0.2081 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 27 selected atoms found 242 all-atom contacts SUCCESS TIME:: (dragged refinement): 19.39 Refinement elapsed time: 0.015 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern-cis-pep-12A_refmac0.pdb_Fri_Mar_24_16:26:09_2017_modification_6.pdb.gz INFO:: replace_coords: 15 atoms updated. INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 24 read successfully DEBUG:: there were 0 types with no dictionary INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 2.2 INFO grid sampling...Nuvw = ( 160, 192, 96) INFO:: 0.026 seconds to read MTZ file INFO:: 0 seconds to initialize map INFO:: 0.034 seconds for FFT INFO:: 0.006 seconds for statistics Map mean: ........ 1.229e-09 Map sigma: ....... 0.3115 Map maximum: ..... 3.052 Map minimum: ..... -0.9217 INFO:: 0.358 seconds for contour map INFO:: 0.424 seconds in total created 5 bond restraints created 4 angle restraints created 0 plane restraints created 1 chiral vol restraints created 10 restraints INFO:: GetSelIndex (make_flanking_atoms_restraints) returned 2 residues (flanking restraints) INFO:: GetSelIndex (make_flanking_atoms_restraints) returned 2 residues (flanking restraints) Flanking residue restraints: 2 bond links 6 angle links 4 plane links 2 trans-peptide links 0 parallel plane restraints INFO:: make_restraints(): made 6 non-bonded restraints initial distortion_score: -2795 Initial RMS Z values bonds: 1.674 angles: 1.07 torsions: N/A planes: 0.6113 non-bonded: 9.246 chiral vol: 1.462 rama plot: N/A start_pos: N/A GemanMcCl: N/A Minimum found (iteration number 76) at -2932 Final Estimated RMS Z Scores: bonds: 1.127 angles: 1.405 torsions: N/A planes: 0.4212 non-bonded: 3.289 chiral vol: 0.7928 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 18 selected atoms found 138 all-atom contacts SUCCESS TIME:: (dragged refinement): 21.14 Refinement elapsed time: 0.008 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:26:11_2017_modification_0.pdb.gz INFO:: replace_coords: 6 atoms updated. INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-add-terminal-1-test.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-add-terminal-1-test.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 83/90 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 26 read successfully DEBUG:: there were 0 types with no dictionary here in split_residue() DEBUG:: split_residue table 0 N :: INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-add-terminal-1-test.pdb_Fri_Mar_24_16:26:13_2017_modification_0.pdb.gz split_residue(int atom_index, int alt_conf_split_type) returns 0 debug:: split_residue() returned 0 "" INFO:: created 81 restraints created 34 bond restraints created 39 angle restraints created 2 plane restraints created 6 chiral vol restraints Link restraints: 2 bond links 6 angle links 0 plane links 4 trans-peptide links 0 parallel plane restraints Flanking residue restraints: 5 bond links 15 angle links 10 plane links 5 trans-peptide links 0 parallel plane restraints INFO:: make_restraints(): made 1311 non-bonded restraints initial distortion_score: -2.108e+04 Initial RMS Z values bonds: 1.743 angles: 1.268 torsions: N/A planes: 0.8383 non-bonded: 0.0008054 chiral vol: 0.8944 rama plot: N/A start_pos: N/A GemanMcCl: N/A Minimum found (iteration number 132) at -2.149e+04 Final Estimated RMS Z Scores: bonds: 1.171 angles: 0.7126 torsions: N/A planes: 0.6143 non-bonded: 0 chiral vol: 0.2514 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 79 selected atoms found 868 all-atom contacts SUCCESS TIME:: (dragged refinement): 24.36 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-add-terminal-1-test.pdb_Fri_Mar_24_16:26:13_2017_modification_1.pdb.gz INFO:: replace_coords: 39 atoms updated. INFO:: created 84 restraints created 36 bond restraints created 40 angle restraints created 3 plane restraints created 5 chiral vol restraints Link restraints: 4 bond links 12 angle links 8 plane links 3 trans-peptide links 0 parallel plane restraints Flanking residue restraints: 2 bond links 6 angle links 4 plane links 2 trans-peptide links 0 parallel plane restraints INFO:: make_restraints(): made 1031 non-bonded restraints initial distortion_score: -7430 Initial RMS Z values bonds: 0.9807 angles: 1.018 torsions: N/A planes: 1.787 non-bonded: 6.405 chiral vol: 10.28 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 62 selected atoms found 636 all-atom contacts found 62 selected atoms found 638 all-atom contacts found 62 selected atoms found 638 all-atom contacts Minimum found (iteration number 70) at -1.598e+04 Final Estimated RMS Z Scores: bonds: 1.905 angles: 1.789 torsions: N/A planes: 1.624 non-bonded: 0.06243 chiral vol: 1.866 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 62 selected atoms found 638 all-atom contacts SUCCESS TIME:: (dragged refinement): 25.85 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-add-terminal-1-test.pdb_Fri_Mar_24_16:26:13_2017_modification_2.pdb.gz INFO:: replace_coords: 41 atoms updated. INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 27 read successfully DEBUG:: there were 0 types with no dictionary INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 2.2 INFO grid sampling...Nuvw = ( 160, 192, 96) INFO:: 0.026 seconds to read MTZ file INFO:: 0.001 seconds to initialize map INFO:: 0.034 seconds for FFT INFO:: 0.006 seconds for statistics Map mean: ........ 1.229e-09 Map sigma: ....... 0.3115 Map maximum: ..... 3.052 Map minimum: ..... -0.9217 INFO:: 0.366 seconds for contour map INFO:: 0.433 seconds in total created 29 bond restraints created 32 angle restraints created 2 plane restraints created 4 chiral vol restraints created 67 restraints INFO:: GetSelIndex (make_link_restraints) returned 4 residues (for link restraints) between (and including) residues 40 and 43 of chain A Link restraints: 3 bond links 9 angle links 6 plane links 2 trans-peptide links 0 parallel plane restraints INFO:: GetSelIndex (make_flanking_atoms_restraints) returned 2 residues (flanking restraints) INFO:: GetSelIndex (make_flanking_atoms_restraints) returned 2 residues (flanking restraints) Flanking residue restraints: 2 bond links 6 angle links 4 plane links 2 trans-peptide links 0 parallel plane restraints INFO:: make_restraints(): made 315 non-bonded restraints initial distortion_score: -6107 Initial RMS Z values bonds: 0.9358 angles: 1.058 torsions: N/A planes: 1.985 non-bonded: 11.39 chiral vol: 11.48 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 49 selected atoms found 514 all-atom contacts found 49 selected atoms found 520 all-atom contacts Minimum found (iteration number 124) at -1.176e+04 Final Estimated RMS Z Scores: bonds: 1.84 angles: 1.769 torsions: N/A planes: 2.009 non-bonded: 0.08264 chiral vol: 2 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 49 selected atoms found 520 all-atom contacts SUCCESS TIME:: (dragged refinement): 28.04 Refinement elapsed time: 0.087 created 29 bond restraints created 32 angle restraints created 2 plane restraints created 4 chiral vol restraints created 67 restraints INFO:: GetSelIndex (make_link_restraints) returned 4 residues (for link restraints) between (and including) residues 40 and 43 of chain A Link restraints: 3 bond links 9 angle links 6 plane links 2 trans-peptide links 0 parallel plane restraints INFO:: GetSelIndex (make_flanking_atoms_restraints) returned 2 residues (flanking restraints) INFO:: GetSelIndex (make_flanking_atoms_restraints) returned 2 residues (flanking restraints) Flanking residue restraints: 2 bond links 6 angle links 4 plane links 2 trans-peptide links 0 parallel plane restraints INFO:: make_restraints(): made 315 non-bonded restraints initial distortion_score: 1793 Initial RMS Z values bonds: 0.9358 angles: 1.058 torsions: N/A planes: 1.985 non-bonded: 11.39 chiral vol: 11.48 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 49 selected atoms found 516 all-atom contacts found 49 selected atoms found 526 all-atom contacts found 49 selected atoms found 522 all-atom contacts found 49 selected atoms found 522 all-atom contacts Minimum found (iteration number 101) at -3160 Final Estimated RMS Z Scores: bonds: 0.6967 angles: 0.8659 torsions: N/A planes: 1.687 non-bonded: 0.006019 chiral vol: 0.8043 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 49 selected atoms found 522 all-atom contacts SUCCESS TIME:: (dragged refinement): 28.18 Refinement elapsed time: 0.135 INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/alt-conf-waters.pdb PDB file /lmb/home/pemsley/data/greg-data/alt-conf-waters.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links Molecule 29 read successfully DEBUG:: there were 0 types with no dictionary masking....masking done INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_alt-conf-waters.pdb_Fri_Mar_24_16:26:20_2017_modification_0.pdb.gz INFO:: replace_coords: 1 atoms updated. ------------ ERROR! ------------------- moving_atoms_asc_type not known: 0 ------------ ERROR! ------------------- attempting to delete NULL moving_atoms_asc.mol ignoring INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/backrub-fragment.pdb PDB file /lmb/home/pemsley/data/greg-data/backrub-fragment.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 30 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/Copy_of__lmb_home_pemsley_data_greg-data_backrub-fragment.pdb_Fri_Mar_24_16:26:22_2017_modification_0.pdb.gz INFO:: backup file coot-backup/Copy_of__lmb_home_pemsley_data_greg-data_backrub-fragment.pdb_Fri_Mar_24_16:26:22_2017_modification_1.pdb.gz INFO:: replace_coords: 14 atoms updated. INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/coords-B3A.pdb PDB file /lmb/home/pemsley/data/greg-data/coords-B3A.pdb has been read. Spacegroup: P 1 INFO:: Found 1 models Model 1 had 0 links Molecule 32 read successfully DEBUG:: there were 1 types with no dictionary created 5 bond restraints created 5 angle restraints created 0 plane restraints created 1 chiral vol restraints created 11 restraints INFO:: make_restraints(): made 5 non-bonded restraints initial distortion_score: 2.951 Initial RMS Z values bonds: 0.6619 angles: 0.3737 torsions: N/A planes: N/A non-bonded: 0 chiral vol: 0.25 rama plot: N/A start_pos: N/A GemanMcCl: N/A Minimum found (iteration number 24) at 4.458e-05 Final Estimated RMS Z Scores: bonds: 0.001074 angles: 0.002729 torsions: N/A planes: N/A non-bonded: 0 chiral vol: 0.001253 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 6 selected atoms found 28 all-atom contacts SUCCESS TIME:: (dragged refinement): 33.46 debug:: restraints results 1 4 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_coords-B3A.pdb_Fri_Mar_24_16:26:23_2017_modification_0.pdb.gz INFO:: replace_coords: 6 atoms updated. WARNING: in init_refmac_mon_lib, file "/lmb/home/pemsley/data/greg-data/lib-B3A.cif" not found. init_refmac_mon_lib /lmb/home/pemsley/data/greg-data/lib-B3A.cif had no bond restraints created 5 bond restraints created 5 angle restraints created 0 plane restraints created 1 chiral vol restraints created 11 restraints INFO:: make_restraints(): made 5 non-bonded restraints initial distortion_score: 4.458e-05 Initial RMS Z values bonds: 0.001074 angles: 0.002729 torsions: N/A planes: N/A non-bonded: 0 chiral vol: 0.001253 rama plot: N/A start_pos: N/A GemanMcCl: N/A Minimum found (iteration number 1) at 3.556e-05 Final Estimated RMS Z Scores: bonds: 0.0004138 angles: 0.002621 torsions: N/A planes: N/A non-bonded: 0 chiral vol: 0.0005972 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 6 selected atoms found 28 all-atom contacts SUCCESS TIME:: (dragged refinement): 33.66 debug:: restraints results 1 4 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_coords-B3A.pdb_Fri_Mar_24_16:26:23_2017_modification_1.pdb.gz INFO:: replace_coords: 6 atoms updated. Welcome to Coot created 5 bond restraints created 5 angle restraints created 0 plane restraints created 1 chiral vol restraints created 11 restraints INFO:: make_restraints(): made 5 non-bonded restraints initial distortion_score: 3.018 Initial RMS Z values bonds: 0.6707 angles: 0.3754 torsions: N/A planes: N/A non-bonded: 0 chiral vol: 0.2535 rama plot: N/A start_pos: N/A GemanMcCl: N/A Minimum found (iteration number 16) at 2.335e-06 Final Estimated RMS Z Scores: bonds: 0.0004366 angles: 0.0005257 torsions: N/A planes: N/A non-bonded: 0 chiral vol: 1.393e-07 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 6 selected atoms found 28 all-atom contacts SUCCESS TIME:: (dragged refinement): 33.86 debug:: restraints results 1 4 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_coords-B3A.pdb_Fri_Mar_24_16:26:23_2017_modification_2.pdb.gz INFO:: replace_coords: 6 atoms updated. INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 2.2 INFO grid sampling...Nuvw = ( 160, 192, 96) INFO:: 0.03 seconds to read MTZ file INFO:: 0 seconds to initialize map INFO:: 0.034 seconds for FFT INFO:: 0.006 seconds for statistics Map mean: ........ 1.229e-09 Map sigma: ....... 0.3115 Map maximum: ..... 3.052 Map minimum: ..... -0.9217 INFO:: 0.327 seconds for contour map INFO:: 0.397 seconds in total INFO:: Stored refmac parameters: /RNASE3GMP/COMPLEX/FGMP18 /RNASE3GMP/COMPLEX/SIGFGMP18 /RNASE/NATIVE/FreeR_flag is sensible. INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/test-TER-OXT.pdb PDB file /lmb/home/pemsley/data/greg-data/test-TER-OXT.pdb has been read. No Spacegroup found for this PDB file INFO:: Found 1 models Model 1 had 0 links WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model Molecule 34 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_test-TER-OXT.pdb_Fri_Mar_24_16:26:26_2017_modification_0.pdb.gz Added OXT at 1/A/14 {ASP}/ OXT altLoc :: segid :: pos: (33.13,-9.09,14.92) B-factor: 45 WARNING:: This residue already has an OXT - aborting INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/val.pdb PDB file /lmb/home/pemsley/data/greg-data/val.pdb has been read. No Spacegroup found for this PDB file INFO:: Found 1 models Model 1 had 0 links WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model Molecule 35 read successfully DEBUG:: there were 0 types with no dictionary INFO:: mutate 3 C to a HIS INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_val.pdb_Fri_Mar_24_16:26:28_2017_modification_0.pdb.gz INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/2yie-frag.pdb PDB file /lmb/home/pemsley/data/greg-data/2yie-frag.pdb has been read. No Spacegroup found for this PDB file INFO:: Found 1 models Model 1 had 0 links WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model Molecule 36 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_2yie-frag.pdb_Fri_Mar_24_16:26:31_2017_modification_0.pdb.gz INFO:: 6 matched atoms had: mean devi: 0.04043 rms devi: 0.04717 max devi: 0.08328 min devi: 0.01301 INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/4f8g.pdb PDB file /lmb/home/pemsley/data/greg-data/4f8g.pdb has been read. Spacegroup: I 2 2 2 INFO:: Found 1 models Model 1 had 0 links Molecule 37 read successfully DEBUG:: there were 1 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_4f8g.pdb_Fri_Mar_24_16:26:33_2017_modification_0.pdb.gz INFO:: 6 matched atoms had: mean devi: 0.04346 rms devi: 0.04779 max devi: 0.07399 min devi: 0.01477 INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/4f8g.pdb PDB file /lmb/home/pemsley/data/greg-data/4f8g.pdb has been read. Spacegroup: I 2 2 2 INFO:: Found 1 models Model 1 had 0 links Molecule 38 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_4f8g.pdb_Fri_Mar_24_16:26:35_2017_modification_0.pdb.gz INFO:: 6 matched atoms had: mean devi: 0.03945 rms devi: 0.04446 max devi: 0.06949 min devi: 0.01513 INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 2.2 INFO grid sampling...Nuvw = ( 160, 192, 96) INFO:: 0.026 seconds to read MTZ file INFO:: 0.001 seconds to initialize map INFO:: 0.034 seconds for FFT INFO:: 0.006 seconds for statistics Map mean: ........ 1.229e-09 Map sigma: ....... 0.3115 Map maximum: ..... 3.052 Map minimum: ..... -0.9217 INFO:: 0.328 seconds for contour map INFO:: 0.395 seconds in total INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 2.2 INFO grid sampling...Nuvw = ( 160, 192, 96) INFO:: 0.026 seconds to read MTZ file INFO:: 0.001 seconds to initialize map INFO:: 0.034 seconds for FFT INFO:: 0.006 seconds for statistics Map mean: ........ 1.229e-09 Map sigma: ....... 0.3115 Map maximum: ..... 3.052 Map minimum: ..... -0.9217 INFO:: 0.333 seconds for contour map INFO:: 0.4 seconds in total INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 41 read successfully DEBUG:: there were 0 types with no dictionary INFO:: Masking around 64 atoms Map statistics: mean: -0.001409 st.d: 0.3056 Map statistics: min: -0.9217, max: 3.052 -0.872 10 -0.7727 72 -0.6733 614 -0.574 3970 -0.4746 16922 -0.3753 47064 -0.276 80116 -0.1766 105930 -0.07731 131011 0.02203 142638 0.1214 80192 0.2207 37039 0.32 20148 0.4194 14894 0.5187 11885 0.618 10488 0.7174 8813 0.8167 7252 0.916 5646 1.015 4143 1.115 2992 1.214 2070 1.313 1406 1.413 857 1.512 523 1.611 288 1.711 155 1.81 64 1.909 36 2.009 17 2.108 8 2.207 2 2.307 5 2.406 4 2.505 2 2.605 1 2.704 1 2.803 1 2.903 0 3.002 1 3.101 0 results: (#t #t #t #t) PASS: Hs are correctly swapped on a TYR Entered testcase - Splitting residue leaves no atoms with negative occupancy PASS: Splitting residue leaves no atoms with negative occupancy Entered testcase - Pepflip flips the correct alt confed atoms PASS: Pepflip flips the correct alt confed atoms Entered testcase - Correction of CISPEP test CISPEPs: "3" PASS: Correction of CISPEP test Entered testcase - Refine Zone with Alt conf refined moved: d=0.295163015104105 PASS: Refine Zone with Alt conf Entered testcase - Sphere Refine ======= got bond length 1.29176856784008 PASS: Sphere Refine Entered testcase - Refinement gives useful results refinement results: ("" 0 (("Bonds" "Bonds: 1.840" 1.84031236171722) ("Angles" "Angles: 1.769" 1.76883339881897) ("Planes" "Planes: 2.009" 2.00931978225708) ("Non-bonded" "Non-bonded: 0.287" 0.287470400333405) ("Chirals" "Chirals: 2.000" 1.99971532821655))) ow factor: 1.90454521775246 INFO:: setting refinement weight to 16.5412632766469 refinement results: ("" 0 (("Bonds" "Bonds: 0.697" 0.696653127670288) ("Angles" "Angles: 0.866" 0.865887701511383) ("Planes" "Planes: 1.687" 1.68697822093964) ("Non-bonded" "Non-bonded: 0.078" 0.0775817409157753) ("Chirals" "Chirals: 0.804" 0.804331183433533))) ow factor: 1.01346255838871 PASS: Refinement gives useful results Entered testcase - Rigid Body Refine Alt Conf Waters PASS: Rigid Body Refine Alt Conf Waters Entered testcase - Setting multiple atom attributes PASS: Setting multiple atom attributes Entered testcase - Tweak Alt Confs on Active Residue PASS: Tweak Alt Confs on Active Residue Entered testcase - Backrub rotamer PASS: Backrub rotamer Entered testcase - Libcif horne PASS: Libcif horne Entered testcase - Refmac Parameters Storage PASS: Refmac Parameters Storage Entered testcase - OXT is added before TER record - add only one found TER "TER 25 ASP A 14 " PASS: OXT is added before TER record - add only one Entered testcase - The position of the oxygen after a mutation PASS: The position of the oxygen after a mutation Entered testcase - TER is at the end of a nucleotide after mutation PASS: TER is at the end of a nucleotide after mutation Entered testcase - C7 is removed on mutation from a DC PASS: C7 is removed on mutation from a DC Entered testcase - C7 is added on mutation to a DC DEBUG:: atoms is (" P " " OP1" " OP2" " O5'" " C5'" " C4'" " O4'" " C3'" " O3'" " C2'" " C1'" " N1 " " C2 " " N3 " " C4 " " C5 " " C6 " " O2 " " O4 " " C7 ") PASS: C7 is added on mutation to a DC Entered testcase - Mask and difference map high-values: (0.989829301834106 0.952502369880676 1.01570284366608 0.636203646659851 0.687578678131104 0.801753640174866 0.738103628158569 1.06824910640717 1.01713156700134 1.01199650764465 0.822739899158478) low values: (0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0) Map statistics: mean: -0.001409 st.d: 0.0605 Map statistics: min: -2.993, max: 0.7743 -2.946 2 -2.851 2 -2.757 1 -2.663 2 -2.569 3 -2.475 3 -2.381 1 -2.286 4 -2.192 4 -2.098 3 -2.004 4 -1.91 4 -1.816 6 -1.721 12 -1.627 20 -1.533 21 -1.439 29 -1.345 47 -1.25 87 -1.156 85 -1.062 153 -0.968 182 -0.8738 266 -0.7796 331 -0.6854 378 -0.5912 415 -0.4971 517 -0.4029 588 -0.3087 704 -0.2145 858 -0.1204 1154 -0.02619 723063 0.06799 2120 0.1622 2190 0.2563 1772 0.3505 1353 0.4447 623 0.5389 215 0.6331 49 0.7272 9 0.8214 0 diff-high-values: (0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0) diff-low-values: (-0.893179178237915 -0.947303891181946 -1.18386626243591 -1.29074656963348 -1.08600687980652 -0.827113330364227 -0.848896384239197 -0.693203151226044 -0.970726788043976 -0.553648889064789) INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 44 read successfully DEBUG:: there were 0 types with no dictionary INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 2.2 INFO grid sampling...Nuvw = ( 160, 192, 96) INFO:: 0.026 seconds to read MTZ file INFO:: 0 seconds to initialize map INFO:: 0.034 seconds for FFT INFO:: 0.006 seconds for statistics Map mean: ........ 1.229e-09 Map sigma: ....... 0.3115 Map maximum: ..... 3.052 Map minimum: ..... -0.9217 INFO:: 0.353 seconds for contour map INFO:: 0.419 seconds in total INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 2.2 INFO grid sampling...Nuvw = ( 160, 192, 96) INFO:: 0.026 seconds to read MTZ file INFO:: 0.001 seconds to initialize map INFO:: 0.033 seconds for FFT INFO:: 0.007 seconds for statistics Map mean: ........ 1.229e-09 Map sigma: ....... 0.3115 Map maximum: ..... 3.052 Map minimum: ..... -0.9217 INFO:: 0.354 seconds for contour map INFO:: 0.421 seconds in total INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 2.5 INFO grid sampling...Nuvw = ( 180, 216, 108) INFO:: 0.027 seconds to read MTZ file INFO:: 0.045 seconds to initialize map INFO:: 0.045 seconds for FFT INFO:: 0.009 seconds for statistics Map mean: ........ 1.161e-09 Map sigma: ....... 0.3115 Map maximum: ..... 3.071 Map minimum: ..... -0.8775 INFO:: 0.509 seconds for contour map INFO:: 0.635 seconds in total INFO:: multiplying map (function index) 0 Nuvw = ( 160, 192, 96) by 1 INFO:: multiplying map (function index) 1 Nuvw = ( 180, 216, 108) by 1 Map statistics: mean: -3.347e-06 st.d: 0.311 Map statistics: min: -0.9165, max: 3.052 -0.8669 10 -0.7677 76 -0.6685 693 -0.5693 4378 -0.4701 18338 -0.3709 49769 -0.2717 82935 -0.1725 109167 -0.07332 133898 0.02588 127242 0.1251 79379 0.2243 36898 0.3235 20503 0.4227 15332 0.5219 12363 0.6211 10886 0.7203 9118 0.8195 7521 0.9187 5833 1.018 4256 1.117 3092 1.216 2109 1.315 1444 1.415 867 1.514 533 1.613 302 1.712 160 1.811 68 1.911 40 2.01 20 2.109 11 2.208 7 2.308 9 2.407 5 2.506 5 2.605 4 2.704 2 2.804 4 2.903 1 3.002 2 3.101 0 Map statistics: mean: 3.348e-06 st.d: 0.001086 Map statistics: min: -0.01092, max: 0.009508 -0.01066 1 -0.01015 4 -0.009643 5 -0.009133 7 -0.008622 8 -0.008111 17 -0.007601 17 -0.00709 20 -0.006579 18 -0.006069 43 -0.005558 95 -0.005047 231 -0.004536 544 -0.004026 1166 -0.003515 2162 -0.003004 4144 -0.002494 8444 -0.001983 16359 -0.001472 32958 -0.0009615 73386 -0.0004508 158314 5.992e-05 204518 0.0005706 125581 0.001081 51957 0.001592 23884 0.002103 12695 0.002613 7551 0.003124 4844 0.003635 3115 0.004146 1977 0.004656 1264 0.005167 844 0.005678 507 0.006188 274 0.006699 169 0.00721 74 0.00772 47 0.008231 18 0.008742 10 0.009253 8 0.009763 0 INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/multi-carbo-coot-2.pdb PDB file /lmb/home/pemsley/data/greg-data/multi-carbo-coot-2.pdb has been read. Spacegroup: P 1 INFO:: Found 1 models Model 1 had 0 links Molecule 50 read successfully DEBUG:: there were 2 types with no dictionary created 46 bond restraints created 82 angle restraints created 2 plane restraints created 8 chiral vol restraints created 138 restraints INFO:: GetSelIndex (make_link_restraints) returned 2 residues (for link restraints) between (and including) residues 1 and 2 of chain A INFO:: glycosidic_linkage type :ALPHA1-4: Link restraints: 1 bond links 3 angle links 0 plane links 0 trans-peptide links 0 parallel plane restraints INFO:: make_restraints(): made 671 non-bonded restraints initial distortion_score: 7133 Initial RMS Z values bonds: 11.36 angles: 3.259 torsions: N/A planes: 0.08353 non-bonded: 0.2373 chiral vol: 0.9035 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 46 selected atoms found 702 all-atom contacts Minimum found (iteration number 345) at 0.3721 Final Estimated RMS Z Scores: bonds: 0.006172 angles: 0.06489 torsions: N/A planes: 0.0006871 non-bonded: 1.349e-07 chiral vol: 0.03929 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 46 selected atoms found 702 all-atom contacts SUCCESS TIME:: (dragged refinement): 60.57 debug:: restraints results 1 5 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_multi-carbo-coot-2.pdb_Fri_Mar_24_16:26:50_2017_modification_0.pdb.gz INFO:: replace_coords: 46 atoms updated. PASS: Mask and difference map Entered testcase - Skeletonize a map PASS: Skeletonize a map Entered testcase - Simple Averaged maps INFO:: map sigmas: normal 0.311048001050949 and diff-map: 0.00108590547461063 PASS: Simple Averaged maps Entered testcase - Make a glycosidic linkage bond-length: 2.97694066606539: bond-length: 1.43915452962871: bond-length-within-tolerance? bond-length 1.43915452962871 with target 1.439 and tolerance 0.04 for atom ((" O4 " "") (1.0 20.0 " O" "") (-3.71707558631897 20.5069255828857 0.834979474544525)) is ((" C1 " "") (1.0 20.0 " C" "") (-3.7664954662323 21.8611373901367 1.31957602500916)) INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/pdb2qc1-sans-cho.pdb PDB file /lmb/home/pemsley/data/greg-data/pdb2qc1-sans-cho.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 3 links INFO:: NCS chain comparison 4/110 Molecule 51 read successfully DEBUG:: there were 1 types with no dictionary INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 1.5 INFO grid sampling...Nuvw = ( 108, 132, 64) INFO:: 0.026 seconds to read MTZ file INFO:: 0.011 seconds to initialize map INFO:: 0.016 seconds for FFT INFO:: 0.003 seconds for statistics Map mean: ........ 1.069e-09 Map sigma: ....... 0.3115 Map maximum: ..... 2.978 Map minimum: ..... -0.875 INFO:: 0.111 seconds for contour map INFO:: 0.167 seconds in total ......... checking for /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/link-by-torsion-to-NAG-core-NAG-ASN.tab ......... fail... trying /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/link-by-torsion-to-pyranose-core-NAG-ASN.tab ........... here in read() /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/link-by-torsion-to-pyranose-core-NAG-ASN.tab reading /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/link-by-torsion-to-pyranose-core-NAG-ASN.tab ........... here in read() /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/NAG-decorations.tab reading /lmb/home/pemsley/autobuild/Linux-scientific-6.7-el-experimental-gcc-4.8-gtk2-python/share/coot/NAG-decorations.tab in make_residue() i: 0 atom C1 C based-on 1 ND2 1 CG 1 CB bond-length: 1.43370 angle: 123.46374 tors: -176.87206 C1 xyz = ( -14.85, -1.099, -5.787) in make_residue() i: 1 atom C2 C based-on 0 C1 1 ND2 1 CG bond-length: 1.53029 angle: 105.20235 tors: 128.49336 C2 xyz = ( -15.61, -2.424, -5.68) in make_residue() i: 2 atom C3 C based-on 0 C2 0 C1 1 ND2 bond-length: 1.53197 angle: 110.80120 tors: 176.74539 C3 xyz = ( -15.22, -3.168, -4.396) in make_residue() i: 3 atom C4 C based-on 0 C3 0 C2 0 C1 bond-length: 1.52619 angle: 111.29406 tors: -49.30330 C4 xyz = ( -13.71, -3.249, -4.235) in make_residue() i: 4 atom C5 C based-on 0 C4 0 C3 0 C2 bond-length: 1.52061 angle: 108.98097 tors: 51.02767 C5 xyz = ( -13.12, -1.856, -4.395) in make_residue() i: 5 atom O5 O based-on 0 C5 0 C4 0 C3 bond-length: 1.42177 angle: 109.83642 tors: -58.92987 O5 xyz = ( -13.45, -1.335, -5.675) in make_residue() i: 6 atom N2 N based-on 0 C2 0 C1 0 O5 bond-length: 1.45279 angle: 110.99681 tors: 176.32439 N2 xyz = ( -17.04, -2.205, -5.705) in make_residue() i: 7 atom C7 C based-on 0 N2 0 C2 0 C1 bond-length: 1.33802 angle: 123.24367 tors: 92.87316 C7 xyz = ( -17.77, -2.243, -6.826) in make_residue() i: 8 atom C8 C based-on 0 C7 0 N2 0 C2 bond-length: 1.50225 angle: 116.32653 tors: -172.94218 C8 xyz = ( -19.21, -1.834, -6.7) in make_residue() i: 9 atom O7 O based-on 0 C7 0 N2 0 C2 bond-length: 1.22406 angle: 122.40608 tors: 7.14326 O7 xyz = ( -17.3, -2.592, -7.902) in make_residue() i: 10 atom O3 O based-on 0 C3 0 C2 0 C1 bond-length: 1.43319 angle: 108.84265 tors: -172.59885 O3 xyz = ( -15.82, -4.471, -4.421) in make_residue() i: 11 atom O4 O based-on 0 C4 0 C3 0 C2 bond-length: 1.43245 angle: 111.78538 tors: 166.28380 O4 xyz = ( -13.33, -3.651, -2.911) in make_residue() i: 12 atom C6 C based-on 0 C5 0 C4 0 C3 bond-length: 1.51769 angle: 111.60845 tors: 178.85120 C6 xyz = ( -11.61, -1.864, -4.217) in make_residue() i: 13 atom O6 O based-on 0 C6 0 C5 0 C4 bond-length: 1.42028 angle: 107.52398 tors: 66.05708 O6 xyz = ( -11.06, -2.608, -5.292) INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_pdb2qc1-sans-cho.pdb_Fri_Mar_24_16:26:55_2017_modification_0.pdb.gz INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_pdb2qc1-sans-cho.pdb_Fri_Mar_24_16:26:55_2017_modification_1.pdb.gz INFO:: link torsion generated from link bond restraint DEBUG tosion quads: 0 [spec: model 1 "B" 464 "" " C2 " ""] [spec: model 1 "B" 464 "" " C1 " ""] [spec: model 1 "B" 141 "" " ND2" ""] [spec: model 1 "B" 141 "" " CG " ""] "Bond-derived synthetic torsion-phi-0" torsion: 128.49336 DEBUG tosion quads: 1 [spec: model 1 "B" 141 "" " N " ""] [spec: model 1 "B" 141 "" " CA " ""] [spec: model 1 "B" 141 "" " CB " ""] [spec: model 1 "B" 141 "" " CG " ""] "chi1" torsion: -169.59241 DEBUG tosion quads: 2 [spec: model 1 "B" 141 "" " CA " ""] [spec: model 1 "B" 141 "" " CB " ""] [spec: model 1 "B" 141 "" " CG " ""] [spec: model 1 "B" 141 "" " ND2" ""] "chi2" torsion: 179.25268 DEBUG tosion quads: 3 [spec: model 1 "B" 464 "" " O5 " ""] [spec: model 1 "B" 464 "" " C5 " ""] [spec: model 1 "B" 464 "" " C6 " ""] [spec: model 1 "B" 464 "" " O6 " ""] "var_3" torsion: -56.09264 DEBUG tosion quads: 4 [spec: model 1 "B" 464 "" " C3 " ""] [spec: model 1 "B" 464 "" " C2 " ""] [spec: model 1 "B" 464 "" " N2 " ""] [spec: model 1 "B" 464 "" " C7 " ""] "var_11" torsion: -144.42329 ---- contact_info() constructor added link bond contact 8 7 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_pdb2qc1-sans-cho.pdb_Fri_Mar_24_16:26:55_2017_modification_2.pdb.gz INFO:: replace_coords: 22 atoms updated. INFO:: created 55 restraints created 21 bond restraints created 27 angle restraints created 2 plane restraints created 5 chiral vol restraints Link restraints: 1 bond links 2 angle links 1 plane links 0 trans-peptide links 0 parallel plane restraints Flanking residue restraints: 2 bond links 6 angle links 4 plane links 2 trans-peptide links 0 parallel plane restraints INFO:: make_restraints(): made 665 non-bonded restraints initial distortion_score: 107802.58062 Initial RMS Z values bonds: 0.36075 angles: 0.60641 torsions: N/A planes: 0.68341 non-bonded: 163.28020 chiral vol: 0.44493 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 61 selected atoms found 580 all-atom contacts found 61 selected atoms found 576 all-atom contacts Minimum found (iteration number 117) at -404.26143 Final Estimated RMS Z Scores: bonds: 2.13789 angles: 2.17314 torsions: N/A planes: 0.54552 non-bonded: 0.10098 chiral vol: 1.57426 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 61 selected atoms found 576 all-atom contacts SUCCESS TIME:: (dragged refinement): 65.95100 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_pdb2qc1-sans-cho.pdb_Fri_Mar_24_16:26:55_2017_modification_3.pdb.gz INFO:: replace_coords: 22 atoms updated. INFO:: created 55 restraints created 21 bond restraints created 27 angle restraints created 2 plane restraints created 5 chiral vol restraints Link restraints: 1 bond links 2 angle links 1 plane links 0 trans-peptide links 0 parallel plane restraints Flanking residue restraints: 2 bond links 6 angle links 4 plane links 2 trans-peptide links 0 parallel plane restraints INFO:: make_restraints(): made 616 non-bonded restraints initial distortion_score: -405.47973 Initial RMS Z values bonds: 2.13789 angles: 2.17314 torsions: N/A planes: 0.54552 non-bonded: 0.10704 chiral vol: 1.57426 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 59 selected atoms found 548 all-atom contacts found 59 selected atoms found 548 all-atom contacts Minimum found (iteration number 30) at -460.49833 Final Estimated RMS Z Scores: bonds: 2.14554 angles: 2.28590 torsions: N/A planes: 0.93955 non-bonded: 0.11239 chiral vol: 1.61427 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 59 selected atoms found 548 all-atom contacts SUCCESS TIME:: (dragged refinement): 66.08700 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_pdb2qc1-sans-cho.pdb_Fri_Mar_24_16:26:55_2017_modification_4.pdb.gz INFO:: replace_coords: 22 atoms updated. PASS: Make a glycosidic linkage Entered testcase - Refine an NAG-ASN Link bond-length-within-tolerance? bond-length 1.57924095503154 with target 1.43 and tolerance 0.2 for atom ((" ND2" "") (1.0 16.9300003051758 " N" "") (-15.3420963287354 -0.660335183143616 -7.21955919265747)) is ((" C1 " "") (1.0 45.0 " C" "") (-14.69677734375 -1.74733102321625 -6.27298355102539)) INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/monomer-VAL.pdb PDB file /lmb/home/pemsley/data/greg-data/monomer-VAL.pdb has been read. Spacegroup: P 1 INFO:: Found 1 models Model 1 had 0 links Molecule 53 read successfully DEBUG:: there were 0 types with no dictionary INFO:: found bad VAL chiral atom: A 1 CB created 14 bond restraints created 25 angle restraints created 0 plane restraints created 1 chiral vol restraints created 40 restraints INFO:: make_restraints(): made 44 non-bonded restraints initial distortion_score: 4.99701 Initial RMS Z values bonds: 0.54249 angles: 0.16406 torsions: N/A planes: N/A non-bonded: 0.00000 chiral vol: 0.45159 rama plot: N/A start_pos: N/A GemanMcCl: N/A Minimum found (iteration number 82) at 0.24769 Final Estimated RMS Z Scores: bonds: 0.01117 angles: 0.09485 torsions: N/A planes: N/A non-bonded: 0.00000 chiral vol: 0.14503 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 15 selected atoms found 188 all-atom contacts SUCCESS TIME:: (dragged refinement): 70.39400 debug:: restraints results 1 4 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_monomer-VAL.pdb_Fri_Mar_24_16:27:00_2017_modification_0.pdb.gz INFO:: replace_coords: 15 atoms updated. INFO:: undo molecule number set to: 53 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_monomer-VAL.pdb_Fri_Mar_24_16:27:00_2017_modification_1.pdb.gz restoring from backup 2 2 INFO:: Reading coordinate file: coot-backup/_lmb_home_pemsley_data_greg-data_monomer-VAL.pdb_Fri_Mar_24_16:27:00_2017_modification_0.pdb.gz PDB file coot-backup/_lmb_home_pemsley_data_greg-data_monomer-VAL.pdb_Fri_Mar_24_16:27:00_2017_modification_0.pdb.gz has been read. Spacegroup: P 1 INFO:: Found 1 models Model 1 had 0 links DEBUG:: apply_undo: (end) history_index: 0 max_history_index: 2 created 14 bond restraints created 25 angle restraints created 0 plane restraints created 1 chiral vol restraints created 40 restraints INFO:: make_restraints(): made 44 non-bonded restraints initial distortion_score: 4.99701 Initial RMS Z values bonds: 0.54249 angles: 0.16406 torsions: N/A planes: N/A non-bonded: 0.00000 chiral vol: 0.45159 rama plot: N/A start_pos: N/A GemanMcCl: N/A Minimum found (iteration number 82) at 0.24769 Final Estimated RMS Z Scores: bonds: 0.01117 angles: 0.09485 torsions: N/A planes: N/A non-bonded: 0.00000 chiral vol: 0.14503 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 15 selected atoms found 188 all-atom contacts SUCCESS TIME:: (dragged refinement): 70.47300 debug:: restraints results 1 4 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_monomer-VAL.pdb_Fri_Mar_24_16:27:00_2017_modification_0.pdb.gz INFO:: replace_coords: 15 atoms updated. PASS: Refine an NAG-ASN Link Entered testcase - Test for flying hydrogens on undo bond-length-within-tolerance? bond-length 0.959977369965271 with target 0.96 and tolerance 0.02 for atom (("HG11" "") (1.0 20.0 " H" "") (3.47049617767334 -0.190978646278381 -1.96916389465332)) is ((" CG1" "") (1.0 20.0 " C" "") (2.87030410766602 -0.207265928387642 -1.22012400627136)) INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/3ins-6B-3.0-no-peptide-D.pdb PDB file /lmb/home/pemsley/data/greg-data/3ins-6B-3.0-no-peptide-D.pdb has been read. No Spacegroup found for this PDB file INFO:: Found 1 models Model 1 had 0 links WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model Molecule 54 read successfully DEBUG:: there were 0 types with no dictionary created 17 bond restraints created 31 angle restraints created 0 plane restraints created 1 chiral vol restraints created 49 restraints INFO:: make_restraints(): made 67 non-bonded restraints initial distortion_score: 903.06333 Initial RMS Z values bonds: 5.62114 angles: 3.43297 torsions: N/A planes: N/A non-bonded: 0.00000 chiral vol: 0.75336 rama plot: N/A start_pos: N/A GemanMcCl: N/A Minimum found (iteration number 184) at 0.47354 Final Estimated RMS Z Scores: bonds: 0.00930 angles: 0.12089 torsions: N/A planes: N/A non-bonded: 0.00000 chiral vol: 0.13781 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 18 selected atoms found 242 all-atom contacts SUCCESS TIME:: (dragged refinement): 75.17400 debug:: restraints results 1 4 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_3ins-6B-3.0-no-peptide-D.pdb_Fri_Mar_24_16:27:05_2017_modification_0.pdb.gz INFO:: replace_coords: 18 atoms updated. PASS: Test for flying hydrogens on undo Entered testcase - Test for mangling of hydrogen names from a PDB v 3.0 bond-length-within-tolerance? bond-length 0.960000841014185 with target 0.96 and tolerance 0.02 for atom (("HD11" "") (1.0 10.5299997329712 " H" "") (-10.1157665252686 6.52046537399292 7.01385498046875)) is ((" CD1" "") (1.0 11.5200004577637 " C" "") (-10.1279544830322 5.64627361297607 6.61731767654419)) bond-length-within-tolerance? bond-length 0.959988196371086 with target 0.96 and tolerance 0.02 for atom (("HD12" "") (1.0 10.1300001144409 " H" "") (-9.75977325439453 5.68289756774902 5.73149681091309)) is ((" CD1" "") (1.0 11.5200004577637 " C" "") (-10.1279544830322 5.64627361297607 6.61731767654419)) bond-length-within-tolerance? bond-length 0.959994915222464 with target 0.96 and tolerance 0.02 for atom (("HD13" "") (1.0 10.5600004196167 " H" "") (-11.0278301239014 5.31346940994263 6.58483028411865)) is ((" CD1" "") (1.0 11.5200004577637 " C" "") (-10.1279544830322 5.64627361297607 6.61731767654419)) bond-length-within-tolerance? bond-length 0.959987062216489 with target 0.96 and tolerance 0.02 for atom (("HD21" "") (1.0 10.1499996185303 " H" "") (-7.99410676956177 3.15212225914001 7.1437087059021)) is ((" CD2" "") (1.0 11.960000038147 " C" "") (-8.55904579162598 3.69594240188599 6.58992290496826)) bond-length-within-tolerance? bond-length 0.959967746929082 with target 0.96 and tolerance 0.02 for atom (("HD22" "") (1.0 10.3000001907349 " H" "") (-9.20832347869873 3.14668321609497 6.14462423324585)) is ((" CD2" "") (1.0 11.960000038147 " C" "") (-8.55904579162598 3.69594240188599 6.58992290496826)) bond-length-within-tolerance? bond-length 0.960018167519511 with target 0.96 and tolerance 0.02 for atom (("HD23" "") (1.0 10.6499996185303 " H" "") (-8.02873706817627 4.16671800613403 5.9427924156189)) is ((" CD2" "") (1.0 11.960000038147 " C" "") (-8.55904579162598 3.69594240188599 6.58992290496826)) created 11 bond restraints created 15 angle restraints created 1 plane restraints created 1 chiral vol restraints created 28 restraints INFO:: make_restraints(): made 39 non-bonded restraints initial distortion_score: 2025.72946 Initial RMS Z values bonds: 1.15150 angles: 0.84758 torsions: N/A planes: 3.05577 non-bonded: 81.90611 chiral vol: 0.75785 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 12 selected atoms found 72 all-atom contacts Minimum found (iteration number 84) at -1103.50148 Final Estimated RMS Z Scores: bonds: 0.83235 angles: 0.59573 torsions: N/A planes: 0.50970 non-bonded: 0.08544 chiral vol: 0.26291 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 12 selected atoms found 72 all-atom contacts SUCCESS TIME:: (dragged refinement): 75.24400 Refinement elapsed time: 0.01900 INFO:: backup file coot-backup/atom_selection_from_tutorial-modern.pdb_Fri_Mar_24_16:27:05_2017_modification_0.pdb.gz INFO:: replace_coords: 12 atoms updated. PASS: Test for mangling of hydrogen names from a PDB v 3.0 Entered testcase - correct matching dictionary names from test name PASS: correct matching dictionary names from test name Entered testcase - update monomer restraints Bond-length: 2.60349318234674: bond-length-within-tolerance? bond-length 2.60349318234674 with target 2.8 and tolerance 0.6 for atom ((" CB " "") (1.0 21.75 " C" "") (67.270378112793 4.47468948364258 19.766845703125)) is ((" CG " "") (1.0 21.9699993133545 " C" "") (68.5091705322266 6.66203641891479 19.0892887115479)) created 12 bond restraints created 15 angle restraints created 1 plane restraints created 1 chiral vol restraints created 29 restraints INFO:: make_restraints(): made 36 non-bonded restraints initial distortion_score: 1354.64246 Initial RMS Z values bonds: 14.34427 angles: 0.59573 torsions: N/A planes: 0.50970 non-bonded: 0.00000 chiral vol: 0.26291 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 12 selected atoms found 82 all-atom contacts Minimum found (iteration number 68) at -1200.83580 Final Estimated RMS Z Scores: bonds: 0.29683 angles: 0.27353 torsions: N/A planes: 0.78756 non-bonded: 0.00000 chiral vol: 0.15092 rama plot: N/A start_pos: N/A GemanMcCl: N/A found 12 selected atoms found 82 all-atom contacts SUCCESS TIME:: (dragged refinement): 75.27700 Refinement elapsed time: 0.01300 INFO:: backup file coot-backup/atom_selection_from_tutorial-modern.pdb_Fri_Mar_24_16:27:05_2017_modification_1.pdb.gz INFO:: replace_coords: 12 atoms updated. pass intermediate 2.8 tolerance test OK plane atom " CB " Bond-length: 1.51793221623974: bond-length-within-tolerance? bond-length 1.51793221623974 with target 1.512 and tolerance 0.04 for atom ((" CB " "") (1.0 21.75 " C" "") (67.5529098510742 4.91966390609741 19.4126873016357)) is ((" CG " "") (1.0 21.9699993133545 " C" "") (68.3074493408203 6.19990634918213 19.1032238006592)) INFO:: wrote mmCIF "coot-test-ala.cif" INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/monomer-ACT.pdb PDB file /lmb/home/pemsley/data/greg-data/monomer-ACT.pdb has been read. Spacegroup: P 1 INFO:: Found 1 models Model 1 had 0 links Molecule 56 read successfully DEBUG:: there were 1 types with no dictionary Welcome to Coot WARNING:: bond_restraint_length 4 should be 5 created 5 bond restraints created 9 angle restraints created 1 plane restraints created 0 chiral vol restraints created 15 restraints INFO:: make_restraints(): made 7 non-bonded restraints initial distortion_score: 4848.68396 Initial RMS Z values bonds: 0.01199 angles: 0.00654 torsions: N/A planes: 0.00000 non-bonded: 689.92730 chiral vol: N/A rama plot: N/A start_pos: N/A GemanMcCl: N/A found 7 selected atoms found 30 all-atom contacts found 7 selected atoms found 32 all-atom contacts found 7 selected atoms found 32 all-atom contacts found 7 selected atoms found 32 all-atom contacts found 7 selected atoms found 32 all-atom contacts found 7 selected atoms found 32 all-atom contacts Minimum found (iteration number 19) at -295.30769 Final Estimated RMS Z Scores: bonds: 0.05667 angles: 0.37387 torsions: N/A planes: 0.06970 non-bonded: 0.00000 chiral vol: N/A rama plot: N/A start_pos: N/A GemanMcCl: N/A found 7 selected atoms found 32 all-atom contacts SUCCESS TIME:: (dragged refinement): 79.81700 Refinement elapsed time: 0.02200 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_monomer-ACT.pdb_Fri_Mar_24_16:27:10_2017_modification_0.pdb.gz INFO:: replace_coords: 7 atoms updated. INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 57 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:27:15_2017_modification_0.pdb.gz istat: ; 1 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:27:15_2017_modification_1.pdb.gz INFO:: Removing CIS peptide from PDB header: A 26 A 27 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:27:15_2017_modification_2.pdb.gz INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:27:15_2017_modification_3.pdb.gz INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:27:15_2017_modification_4.pdb.gz INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:27:15_2017_modification_5.pdb.gz INFO:: Removing CIS peptide from PDB header: B 26 B 27 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:27:15_2017_modification_6.pdb.gz INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:27:15_2017_modification_7.pdb.gz INFO:: backup file coot-backup/atom_selection_from_tutorial-modern.pdb_Fri_Mar_24_16:27:15_2017_modification_0.pdb.gz INFO:: backup file coot-backup/Copy_of__lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:27:15_2017_modification_0.pdb.gz INFO:: replace_coords: 1465 atoms updated. INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 60 read successfully DEBUG:: there were 0 types with no dictionary in new_molecule_by_residue_type_selection Something bad happened - No residues selected in new_molecule_by_residue_type_selection Something bad happened - No residues selected INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:27:20_2017_modification_0.pdb.gz oops! in rotamer::GetResidue() No tree in restraint oops! in rotamer::GetResidue() No tree in restraint INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 61 read successfully DEBUG:: there were 0 types with no dictionary INFO:: [spec: 1 "A" 28 ""] [state: 1 name: "m-85" prob: 44.00000%] INFO:: [spec: 1 "A" 28 ""] [state: 1 name: "t80" prob: 33.00000%] INFO:: [spec: 1 "A" 28 ""] [state: 1 name: "p90" prob: 13.00000%] INFO:: [spec: 1 "A" 28 ""] [state: 1 name: "m -30 " prob: 9.00000%] INFO:: [spec: 1 "A" 28 ""] [state: 1 name: "m -30 " prob: 9.00000%] INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/rnase-A-needs-an-insertion.pdb PDB file /lmb/home/pemsley/data/greg-data/rnase-A-needs-an-insertion.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 50/87 Molecule 62 read successfully DEBUG:: there were 0 types with no dictionary INFO:: aligning to mol number 62 chain: A ----- input to align_on_chain() ----------------- chain A target DVSGTVCLSALPPEATDTLNLIASDGPFPYSQDGVVFQNRESVLPTQSYGYYHEYTVITPGARTRGTRRIICGEATQEDYYTGDHYATFSLID wgap -0.50000 is_nucleic_acid_flag 0 console_output 1 --------------------------------------------------- INFO:: input model sequence: GTVCLSAEATDTLNLIAASDGPFPYSSQDGVVFQNRESVLPTQSYGYYHEYTVITARTRGTRRIICGEATQEDYYTGDHYATFSLID INFO:: input target sequence: DVSGTVCLSALPPEATDTLNLIASDGPFPYSQDGVVFQNRESVLPTQSYGYYHEYTVITPGARTRGTRRIICGEATQEDYYTGDHYATFSLID > /lmb/home/pemsley/data/greg-data/rnase-A-needs-an-insertion.pdb ---GTVCLSA---EATDTLNLIAASDGPFPYSSQDGVVFQNRESVLPTQSYGYYHEYTVIT--ARTRGTRRIICGEATQEDYYTGDHYATFSLID > target seq: DVSGTVCLSALPPEATDTLNLIA-SDGPFPYS-QDGVVFQNRESVLPTQSYGYYHEYTVITPGARTRGTRRIICGEATQEDYYTGDHYATFSLID INFO:: alignment score 163.50000 DEBUG:: s.length() 95 DEBUG:: nSelResidues 87 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_rnase-A-needs-an-insertion.pdb_Fri_Mar_24_16:27:30_2017_modification_0.pdb.gz INFO:: Removing CIS peptide from PDB header: A 26 A 27 The alignment resulted in the following Insertions (coalesced): from 1 to 4 ASP VAL SER from 11 to 14 LEU PRO PRO from 62 to 64 PRO GLY Insertions (singles): [spec: 8 "A" 1 ""] -> ASP [spec: 8 "A" 2 ""] -> VAL [spec: 8 "A" 3 ""] -> SER [spec: 8 "A" 11 ""] -> LEU [spec: 8 "A" 12 ""] -> PRO [spec: 8 "A" 13 ""] -> PRO [spec: 627539320 "A" 62 ""] -> PRO [spec: 627539320 "A" 63 ""] -> GLY Deletions: [spec: 627539320 "A" 24 ""] [spec: 627539320 "A" 33 ""] Mutations: apply resno updates... Applied 3 insertions Applied 0 mutations Applied 2 deletions INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 63 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:27:35_2017_modification_0.pdb.gz INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 64 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:27:40_2017_modification_0.pdb.gz INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/pdb3hfl.ent PDB file /lmb/home/pemsley/data/greg-data/pdb3hfl.ent has been read. No Spacegroup found for this PDB file INFO:: Found 1 models Model 1 had 0 links WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model INFO:: NCS chain comparison 15/212 INFO:: NCS chain comparison 7/212 INFO:: NCS chain comparison 10/215 Molecule 65 read successfully DEBUG:: there were 1 types with no dictionary INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/3hfl_sigmaa.mtz Number of OBSERVED reflections: 17920 INFO:: finding ASU unique map points with sampling rate 1.50000 INFO grid sampling...Nuvw = ( 64, 96, 90) INFO:: 0.02000 seconds to read MTZ file INFO:: 0.00600 seconds to initialize map INFO:: 0.01200 seconds for FFT INFO:: 0.00200 seconds for statistics Map mean: ........ 0.00000 Map sigma: ....... 0.26041 Map maximum: ..... 1.71787 Map minimum: ..... -1.03389 INFO:: 0.03600 seconds for contour map INFO:: 0.07600 seconds in total INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_pdb3hfl.ent_Fri_Mar_24_16:27:45_2017_modification_0.pdb.gz INFO:: replace_coords: 7 atoms updated. Fitting score for best rotamer: 5.83405 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_pdb3hfl.ent_Fri_Mar_24_16:27:45_2017_modification_1.pdb.gz INFO:: 5 matched atoms had: mean devi: 0.00000 rms devi: 0.00000 max devi: 0.00000 min devi: 0.00000 INFO:: 5 matched atoms had: mean devi: 0.01207 rms devi: 0.01345 max devi: 0.02142 min devi: 0.00386 INFO:: 5 matched atoms had: mean devi: 0.27022 rms devi: 0.33500 max devi: 0.53600 min devi: 0.08463 INFO:: 5 matched atoms had: mean devi: 0.26738 rms devi: 0.32279 max devi: 0.49514 min devi: 0.11229 INFO:: 5 matched atoms had: mean devi: 0.27025 rms devi: 0.33503 max devi: 0.53604 min devi: 0.08470 INFO:: 5 matched atoms had: mean devi: 0.26741 rms devi: 0.32282 max devi: 0.49518 min devi: 0.11222 INFO:: 5 matched atoms had: mean devi: 0.01198 rms devi: 0.01335 max devi: 0.02126 min devi: 0.00387 INFO:: 5 matched atoms had: mean devi: 0.00024 rms devi: 0.00024 max devi: 0.00026 min devi: 0.00023 INFO:: 5 matched atoms had: mean devi: 0.27018 rms devi: 0.33497 max devi: 0.53596 min devi: 0.08456 INFO:: 5 matched atoms had: mean devi: 0.26735 rms devi: 0.32276 max devi: 0.49509 min devi: 0.11236 INFO:: 5 matched atoms had: mean devi: 0.00007 rms devi: 0.00007 max devi: 0.00007 min devi: 0.00007 INFO:: 5 matched atoms had: mean devi: 0.01203 rms devi: 0.01341 max devi: 0.02135 min devi: 0.00386 INFO:: 5 matched atoms had: mean devi: 0.00014 rms devi: 0.00014 max devi: 0.00015 min devi: 0.00013 INFO:: 5 matched atoms had: mean devi: 0.01200 rms devi: 0.01337 max devi: 0.02129 min devi: 0.00387 INFO:: 5 matched atoms had: mean devi: 0.26743 rms devi: 0.32284 max devi: 0.49520 min devi: 0.11219 INFO:: 5 matched atoms had: mean devi: 0.27029 rms devi: 0.33508 max devi: 0.53611 min devi: 0.08481 WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model INFO:: backup file coot-backup/Ideal-A-form-RNA_Fri_Mar_24_16:27:45_2017_modification_0.pdb.gz INFO:: backup file coot-backup/Ideal-A-form-RNA_Fri_Mar_24_16:27:45_2017_modification_1.pdb.gz INFO:: 5 matched atoms had: mean devi: 0.26903 rms devi: 0.33720 max devi: 0.54754 min devi: 0.08176 INFO:: 5 matched atoms had: mean devi: 0.00000 rms devi: 0.00000 max devi: 0.00000 min devi: 0.00000 INFO:: 5 matched atoms had: mean devi: 0.01207 rms devi: 0.01345 max devi: 0.02142 min devi: 0.00386 INFO:: 5 matched atoms had: mean devi: 0.27022 rms devi: 0.33500 max devi: 0.53600 min devi: 0.08463 INFO:: 5 matched atoms had: mean devi: 0.26738 rms devi: 0.32279 max devi: 0.49514 min devi: 0.11229 INFO:: 5 matched atoms had: mean devi: 0.27025 rms devi: 0.33503 max devi: 0.53604 min devi: 0.08470 INFO:: 5 matched atoms had: mean devi: 0.26741 rms devi: 0.32282 max devi: 0.49518 min devi: 0.11222 INFO:: 5 matched atoms had: mean devi: 0.01198 rms devi: 0.01335 max devi: 0.02126 min devi: 0.00387 INFO:: 5 matched atoms had: mean devi: 0.00024 rms devi: 0.00024 max devi: 0.00026 min devi: 0.00023 INFO:: 5 matched atoms had: mean devi: 0.27018 rms devi: 0.33497 max devi: 0.53596 min devi: 0.08456 INFO:: 5 matched atoms had: mean devi: 0.26735 rms devi: 0.32276 max devi: 0.49509 min devi: 0.11236 INFO:: 5 matched atoms had: mean devi: 0.00007 rms devi: 0.00007 max devi: 0.00007 min devi: 0.00007 INFO:: 5 matched atoms had: mean devi: 0.01203 rms devi: 0.01341 max devi: 0.02135 min devi: 0.00386 INFO:: 5 matched atoms had: mean devi: 0.00014 rms devi: 0.00014 max devi: 0.00015 min devi: 0.00013 INFO:: 5 matched atoms had: mean devi: 0.01200 rms devi: 0.01337 max devi: 0.02129 min devi: 0.00387 INFO:: 5 matched atoms had: mean devi: 0.26743 rms devi: 0.32284 max devi: 0.49520 min devi: 0.11219 INFO:: 5 matched atoms had: mean devi: 0.27029 rms devi: 0.33508 max devi: 0.53611 min devi: 0.08481 WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model INFO:: backup file coot-backup/Ideal-A-form-RNA_Fri_Mar_24_16:27:45_2017_modification_0.pdb.gz INFO:: backup file coot-backup/Ideal-A-form-RNA_Fri_Mar_24_16:27:45_2017_modification_1.pdb.gz INFO:: 5 matched atoms had: mean devi: 0.26903 rms devi: 0.33720 max devi: 0.54754 min devi: 0.08176 INFO:: 5 matched atoms had: mean devi: 0.00590 rms devi: 0.00671 max devi: 0.01013 min devi: 0.00258 INFO:: 5 matched atoms had: mean devi: 0.00726 rms devi: 0.00779 max devi: 0.01256 min devi: 0.00456 INFO:: 5 matched atoms had: mean devi: 0.27179 rms devi: 0.33638 max devi: 0.53384 min devi: 0.08783 INFO:: 5 matched atoms had: mean devi: 0.26776 rms devi: 0.32651 max devi: 0.50557 min devi: 0.10459 INFO:: 5 matched atoms had: mean devi: 0.27182 rms devi: 0.33642 max devi: 0.53388 min devi: 0.08790 INFO:: 5 matched atoms had: mean devi: 0.26779 rms devi: 0.32654 max devi: 0.50562 min devi: 0.10452 INFO:: 5 matched atoms had: mean devi: 0.00718 rms devi: 0.00770 max devi: 0.01241 min devi: 0.00458 INFO:: 5 matched atoms had: mean devi: 0.00574 rms devi: 0.00657 max devi: 0.00996 min devi: 0.00242 INFO:: 5 matched atoms had: mean devi: 0.27176 rms devi: 0.33635 max devi: 0.53380 min devi: 0.08776 INFO:: 5 matched atoms had: mean devi: 0.26773 rms devi: 0.32648 max devi: 0.50552 min devi: 0.10466 INFO:: 5 matched atoms had: mean devi: 0.00585 rms devi: 0.00667 max devi: 0.01008 min devi: 0.00254 INFO:: 5 matched atoms had: mean devi: 0.00722 rms devi: 0.00775 max devi: 0.01250 min devi: 0.00457 INFO:: 5 matched atoms had: mean devi: 0.00581 rms devi: 0.00663 max devi: 0.01003 min devi: 0.00249 INFO:: 5 matched atoms had: mean devi: 0.00719 rms devi: 0.00772 max devi: 0.01244 min devi: 0.00457 INFO:: 5 matched atoms had: mean devi: 0.26781 rms devi: 0.32656 max devi: 0.50564 min devi: 0.10449 INFO:: 5 matched atoms had: mean devi: 0.27187 rms devi: 0.33646 max devi: 0.53394 min devi: 0.08801 WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model INFO:: backup file coot-backup/Ideal-A-form-DNA_Fri_Mar_24_16:27:45_2017_modification_0.pdb.gz INFO:: backup file coot-backup/Ideal-A-form-DNA_Fri_Mar_24_16:27:45_2017_modification_1.pdb.gz INFO:: 5 matched atoms had: mean devi: 0.27019 rms devi: 0.33636 max devi: 0.53843 min devi: 0.08540 INFO:: backup file coot-backup/Ideal-A-form-DNA_Fri_Mar_24_16:27:45_2017_modification_2.pdb.gz INFO:: 5 matched atoms had: mean devi: 0.27189 rms devi: 0.33628 max devi: 0.53448 min devi: 0.09235 INFO:: backup file coot-backup/Ideal-A-form-DNA_Fri_Mar_24_16:27:45_2017_modification_3.pdb.gz INFO:: 5 matched atoms had: mean devi: 0.00433 rms devi: 0.00482 max devi: 0.00738 min devi: 0.00186 INFO:: backup file coot-backup/Ideal-A-form-DNA_Fri_Mar_24_16:27:45_2017_modification_4.pdb.gz INFO:: 5 matched atoms had: mean devi: 0.26572 rms devi: 0.32601 max devi: 0.50186 min devi: 0.09266 INFO:: 5 matched atoms had: mean devi: 0.00590 rms devi: 0.00671 max devi: 0.01013 min devi: 0.00258 INFO:: 5 matched atoms had: mean devi: 0.00726 rms devi: 0.00779 max devi: 0.01256 min devi: 0.00456 INFO:: 5 matched atoms had: mean devi: 0.27179 rms devi: 0.33638 max devi: 0.53384 min devi: 0.08783 INFO:: 5 matched atoms had: mean devi: 0.26776 rms devi: 0.32651 max devi: 0.50557 min devi: 0.10459 INFO:: 5 matched atoms had: mean devi: 0.27182 rms devi: 0.33642 max devi: 0.53388 min devi: 0.08790 INFO:: 5 matched atoms had: mean devi: 0.26779 rms devi: 0.32654 max devi: 0.50562 min devi: 0.10452 INFO:: 5 matched atoms had: mean devi: 0.00718 rms devi: 0.00770 max devi: 0.01241 min devi: 0.00458 INFO:: 5 matched atoms had: mean devi: 0.00574 rms devi: 0.00657 max devi: 0.00996 min devi: 0.00242 INFO:: 5 matched atoms had: mean devi: 0.27176 rms devi: 0.33635 max devi: 0.53380 min devi: 0.08776 INFO:: 5 matched atoms had: mean devi: 0.26773 rms devi: 0.32648 max devi: 0.50552 min devi: 0.10466 INFO:: 5 matched atoms had: mean devi: 0.00585 rms devi: 0.00667 max devi: 0.01008 min devi: 0.00254 INFO:: 5 matched atoms had: mean devi: 0.00722 rms devi: 0.00775 max devi: 0.01250 min devi: 0.00457 INFO:: 5 matched atoms had: mean devi: 0.00581 rms devi: 0.00663 max devi: 0.01003 min devi: 0.00249 INFO:: 5 matched atoms had: mean devi: 0.00719 rms devi: 0.00772 max devi: 0.01244 min devi: 0.00457 INFO:: 5 matched atoms had: mean devi: 0.26781 rms devi: 0.32656 max devi: 0.50564 min devi: 0.10449 INFO:: 5 matched atoms had: mean devi: 0.27187 rms devi: 0.33646 max devi: 0.53394 min devi: 0.08801 WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model INFO:: backup file coot-backup/Ideal-A-form-DNA_Fri_Mar_24_16:27:45_2017_modification_0.pdb.gz INFO:: backup file coot-backup/Ideal-A-form-DNA_Fri_Mar_24_16:27:45_2017_modification_1.pdb.gz INFO:: 5 matched atoms had: mean devi: 0.27019 rms devi: 0.33636 max devi: 0.53843 min devi: 0.08540 INFO:: backup file coot-backup/Ideal-A-form-DNA_Fri_Mar_24_16:27:45_2017_modification_2.pdb.gz INFO:: 5 matched atoms had: mean devi: 0.27189 rms devi: 0.33628 max devi: 0.53448 min devi: 0.09235 INFO:: backup file coot-backup/Ideal-A-form-DNA_Fri_Mar_24_16:27:45_2017_modification_3.pdb.gz INFO:: 5 matched atoms had: mean devi: 0.00433 rms devi: 0.00482 max devi: 0.00738 min devi: 0.00186 INFO:: backup file coot-backup/Ideal-A-form-DNA_Fri_Mar_24_16:27:45_2017_modification_4.pdb.gz INFO:: 5 matched atoms had: mean devi: 0.26572 rms devi: 0.32601 max devi: 0.50186 min devi: 0.09266 INFO:: mutate 32 A to a LYS INFO:: backup file coot-backup/Copy_of__lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:27:45_2017_modification_0.pdb.gz INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/some-waters-with-ter.pdb PDB file /lmb/home/pemsley/data/greg-data/some-waters-with-ter.pdb has been read. No Spacegroup found for this PDB file INFO:: Found 1 models Model 1 had 0 links WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model Molecule 72 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_some-waters-with-ter.pdb_Fri_Mar_24_16:27:50_2017_modification_0.pdb.gz 1/D/79 {HOH}/ O altLoc :: segid :: pos: (3.00000,4.00000,5.00000) B-factor: 45.00000 added to molecule INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tm+some-waters.pdb PDB file /lmb/home/pemsley/data/greg-data/tm+some-waters.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 73 read successfully DEBUG:: there were 0 types with no dictionary INFO:: Protein centre at: xyz = ( 41.57, 8.745, 12.89) using sigma cut off 2.00000 Calling lig.water_fit() INFO:: find_clusters map_rms is 0.31150 INFO:: Using density cut-off: 0.62300 (2.00000 sigma) (mean -0.03382 stdev: 0.14618) INFO:: Blobs with volume larger than 11.00000 A^3 are too big to be considered waters. INFO:: Using water to protein distance limits: 2.40000 3.20000 INFO:: Finding clusters...done ------------------------------------------------------------- INFO:: cluster at xyz = ( 59.88, 3.015, -4.288) is too big to be water INFO:: cluster at xyz = ( 70.02, 19.08, 18.63) is too big to be water INFO:: cluster at xyz = ( 53, 9.031, 20.13) is too big to be water INFO:: found 59 waters in water fitting Done - back from lig.water_fit() DEBUG:: new_waters_mol_flag: 0 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tm+some-waters.pdb_Fri_Mar_24_16:27:55_2017_modification_0.pdb.gz INFO:: Adding to solvent chain: D INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 74 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_0.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_1.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_2.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_3.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_4.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_5.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_6.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_7.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_8.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_9.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_10.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_11.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_12.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_13.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_14.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_15.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_16.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_17.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_18.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_19.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_20.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_21.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_22.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_23.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_24.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_25.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_26.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_27.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_28.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_29.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_30.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_31.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_32.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_33.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_34.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_35.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_36.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_37.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_38.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_39.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_40.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_41.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_42.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_43.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_44.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_45.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_46.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_47.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_48.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_49.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_50.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_51.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_52.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_53.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_54.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_55.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_56.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_57.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_58.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_59.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_60.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_61.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_62.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_63.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_64.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_65.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_66.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_67.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_68.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_69.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_70.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_71.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_72.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_73.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_74.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_75.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_76.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_77.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_78.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_79.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_80.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_81.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_82.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_83.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_84.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_85.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_86.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_87.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_88.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_89.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_90.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_91.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_92.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_93.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_94.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_95.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_96.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_97.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_98.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:00_2017_modification_99.pdb.gz 0//-32767 {MG}/MG altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/water-test-no-cell.pdb PDB file /lmb/home/pemsley/data/greg-data/water-test-no-cell.pdb has been read. No Spacegroup found for this PDB file INFO:: Found 1 models Model 1 had 0 links WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model Molecule 75 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_water-test-no-cell.pdb_Fri_Mar_24_16:28:09_2017_modification_0.pdb.gz No symmetry available INFO:: moved 0 water molecules INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/pathological-water-test.pdb PDB file /lmb/home/pemsley/data/greg-data/pathological-water-test.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 76 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_pathological-water-test.pdb_Fri_Mar_24_16:28:13_2017_modification_0.pdb.gz INFO:: moved 181 water molecules INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 1.50000 INFO grid sampling...Nuvw = ( 108, 132, 64) INFO:: 0.02600 seconds to read MTZ file INFO:: 0.00000 seconds to initialize map INFO:: 0.01700 seconds for FFT INFO:: 0.00200 seconds for statistics Map mean: ........ 0.00000 Map sigma: ....... 0.31150 Map maximum: ..... 2.97757 Map minimum: ..... -0.87504 INFO:: 0.10300 seconds for contour map INFO:: 0.14800 seconds in total INFO:: Masking around 58 atoms fitting terminal residue with 1000 random trials --- in best_fit_phi_psi() with offset 1 INFO:: Fitting terminal residue without individual rigid body fitting. --- in best_fit_phi_psi() calling fit_terminal_residue_generic() with n_trials 1000 called fit_terminal_residue_generic() residue-seqnum: 93 offset: 1 score-trial 0 [ligand-score: #-1 at-score: 0.72967 r-state: [0] (atom-score: 0.09121) many-atoms-fit: 1 n-atoms: 8] score-trial 1 [ligand-score: #-1 at-score: 1.40306 r-state: [0] (atom-score: 0.17538) many-atoms-fit: 1 n-atoms: 8] score-trial 2 [ligand-score: #-1 at-score: 1.15527 r-state: [0] (atom-score: 0.14441) many-atoms-fit: 1 n-atoms: 8] score-trial 3 [ligand-score: #-1 at-score: -1.42998 r-state: [0] (atom-score: -0.17875) many-atoms-fit: 1 n-atoms: 8] score-trial 4 [ligand-score: #-1 at-score: -1.69434 r-state: [0] (atom-score: -0.21179) many-atoms-fit: 1 n-atoms: 8] score-trial 5 [ligand-score: #-1 at-score: -1.10123 r-state: [0] (atom-score: -0.13765) many-atoms-fit: 1 n-atoms: 8] score-trial 6 [ligand-score: #-1 at-score: 2.49608 r-state: [0] (atom-score: 0.31201) many-atoms-fit: 1 n-atoms: 8] score-trial 7 [ligand-score: #-1 at-score: 2.02552 r-state: [0] (atom-score: 0.25319) many-atoms-fit: 1 n-atoms: 8] score-trial 8 [ligand-score: #-1 at-score: 2.54621 r-state: [0] (atom-score: 0.31828) many-atoms-fit: 1 n-atoms: 8] score-trial 9 [ligand-score: #-1 at-score: -2.02985 r-state: [0] (atom-score: -0.25373) many-atoms-fit: 1 n-atoms: 8] score-trial 10 [ligand-score: #-1 at-score: -2.87449 r-state: [0] (atom-score: -0.35931) many-atoms-fit: 1 n-atoms: 8] score-trial 11 [ligand-score: #-1 at-score: -3.08987 r-state: [0] (atom-score: -0.38623) many-atoms-fit: 1 n-atoms: 8] score-trial 12 [ligand-score: #-1 at-score: 6.23208 r-state: [0] (atom-score: 0.77901) many-atoms-fit: 1 n-atoms: 8] score-trial 13 [ligand-score: #-1 at-score: 2.76600 r-state: [0] (atom-score: 0.34575) many-atoms-fit: 1 n-atoms: 8] score-trial 14 [ligand-score: #-1 at-score: -1.41966 r-state: [0] (atom-score: -0.17746) many-atoms-fit: 1 n-atoms: 8] score-trial 15 [ligand-score: #-1 at-score: -1.54500 r-state: [0] (atom-score: -0.19312) many-atoms-fit: 1 n-atoms: 8] score-trial 16 [ligand-score: #-1 at-score: -3.79822 r-state: [0] (atom-score: -0.47478) many-atoms-fit: 1 n-atoms: 8] score-trial 17 [ligand-score: #-1 at-score: -3.05661 r-state: [0] (atom-score: -0.38208) many-atoms-fit: 1 n-atoms: 8] score-trial 18 [ligand-score: #-1 at-score: -1.25494 r-state: [0] (atom-score: -0.15687) many-atoms-fit: 1 n-atoms: 8] score-trial 19 [ligand-score: #-1 at-score: 3.75942 r-state: [0] (atom-score: 0.46993) many-atoms-fit: 1 n-atoms: 8] score-trial 20 [ligand-score: #-1 at-score: -1.15955 r-state: [0] (atom-score: -0.14494) many-atoms-fit: 1 n-atoms: 8] score-trial 21 [ligand-score: #-1 at-score: 4.12839 r-state: [0] (atom-score: 0.51605) many-atoms-fit: 1 n-atoms: 8] score-trial 22 [ligand-score: #-1 at-score: -3.02918 r-state: [0] (atom-score: -0.37865) many-atoms-fit: 1 n-atoms: 8] score-trial 23 [ligand-score: #-1 at-score: -2.40590 r-state: [0] (atom-score: -0.30074) many-atoms-fit: 1 n-atoms: 8] score-trial 24 [ligand-score: #-1 at-score: -0.15521 r-state: [0] (atom-score: -0.01940) many-atoms-fit: 1 n-atoms: 8] score-trial 25 [ligand-score: #-1 at-score: 1.87994 r-state: [0] (atom-score: 0.23499) many-atoms-fit: 1 n-atoms: 8] score-trial 26 [ligand-score: #-1 at-score: 2.77285 r-state: [0] (atom-score: 0.34661) many-atoms-fit: 1 n-atoms: 8] score-trial 27 [ligand-score: #-1 at-score: 6.35895 r-state: [0] (atom-score: 0.79487) many-atoms-fit: 1 n-atoms: 8] score-trial 28 [ligand-score: #-1 at-score: 3.34497 r-state: [0] (atom-score: 0.41812) many-atoms-fit: 1 n-atoms: 8] score-trial 29 [ligand-score: #-1 at-score: -1.88729 r-state: [0] (atom-score: -0.23591) many-atoms-fit: 1 n-atoms: 8] score-trial 30 [ligand-score: #-1 at-score: -1.15812 r-state: [0] (atom-score: -0.14477) many-atoms-fit: 1 n-atoms: 8] score-trial 31 [ligand-score: #-1 at-score: -3.15830 r-state: [0] (atom-score: -0.39479) many-atoms-fit: 1 n-atoms: 8] score-trial 32 [ligand-score: #-1 at-score: -2.77140 r-state: [0] (atom-score: -0.34643) many-atoms-fit: 1 n-atoms: 8] score-trial 33 [ligand-score: #-1 at-score: -1.12015 r-state: [0] (atom-score: -0.14002) many-atoms-fit: 1 n-atoms: 8] score-trial 34 [ligand-score: #-1 at-score: -1.69359 r-state: [0] (atom-score: -0.21170) many-atoms-fit: 1 n-atoms: 8] score-trial 35 [ligand-score: #-1 at-score: 0.67694 r-state: [0] (atom-score: 0.08462) many-atoms-fit: 1 n-atoms: 8] score-trial 36 [ligand-score: #-1 at-score: 3.56696 r-state: [0] (atom-score: 0.44587) many-atoms-fit: 1 n-atoms: 8] score-trial 37 [ligand-score: #-1 at-score: 2.67461 r-state: [0] (atom-score: 0.33433) many-atoms-fit: 1 n-atoms: 8] score-trial 38 [ligand-score: #-1 at-score: -2.12187 r-state: [0] (atom-score: -0.26523) many-atoms-fit: 1 n-atoms: 8] score-trial 39 [ligand-score: #-1 at-score: -0.19516 r-state: [0] (atom-score: -0.02439) many-atoms-fit: 1 n-atoms: 8] score-trial 40 [ligand-score: #-1 at-score: -3.16387 r-state: [0] (atom-score: -0.39548) many-atoms-fit: 1 n-atoms: 8] score-trial 41 [ligand-score: #-1 at-score: -0.77446 r-state: [0] (atom-score: -0.09681) many-atoms-fit: 1 n-atoms: 8] score-trial 42 [ligand-score: #-1 at-score: -0.37910 r-state: [0] (atom-score: -0.04739) many-atoms-fit: 1 n-atoms: 8] score-trial 43 [ligand-score: #-1 at-score: 0.24865 r-state: [0] (atom-score: 0.03108) many-atoms-fit: 1 n-atoms: 8] score-trial 44 [ligand-score: #-1 at-score: -2.82963 r-state: [0] (atom-score: -0.35370) many-atoms-fit: 1 n-atoms: 8] score-trial 45 [ligand-score: #-1 at-score: -2.49474 r-state: [0] (atom-score: -0.31184) many-atoms-fit: 1 n-atoms: 8] score-trial 46 [ligand-score: #-1 at-score: -1.46078 r-state: [0] (atom-score: -0.18260) many-atoms-fit: 1 n-atoms: 8] score-trial 47 [ligand-score: #-1 at-score: -0.95750 r-state: [0] (atom-score: -0.11969) many-atoms-fit: 1 n-atoms: 8] score-trial 48 [ligand-score: #-1 at-score: -0.07567 r-state: [0] (atom-score: -0.00946) many-atoms-fit: 1 n-atoms: 8] score-trial 49 [ligand-score: #-1 at-score: -1.28418 r-state: [0] (atom-score: -0.16052) many-atoms-fit: 1 n-atoms: 8] score-trial 50 [ligand-score: #-1 at-score: 2.91322 r-state: [0] (atom-score: 0.36415) many-atoms-fit: 1 n-atoms: 8] score-trial 51 [ligand-score: #-1 at-score: 1.39123 r-state: [0] (atom-score: 0.17390) many-atoms-fit: 1 n-atoms: 8] score-trial 52 [ligand-score: #-1 at-score: -2.22765 r-state: [0] (atom-score: -0.27846) many-atoms-fit: 1 n-atoms: 8] score-trial 53 [ligand-score: #-1 at-score: -0.86633 r-state: [0] (atom-score: -0.10829) many-atoms-fit: 1 n-atoms: 8] score-trial 54 [ligand-score: #-1 at-score: -1.69990 r-state: [0] (atom-score: -0.21249) many-atoms-fit: 1 n-atoms: 8] score-trial 55 [ligand-score: #-1 at-score: -0.80874 r-state: [0] (atom-score: -0.10109) many-atoms-fit: 1 n-atoms: 8] score-trial 56 [ligand-score: #-1 at-score: 2.39998 r-state: [0] (atom-score: 0.30000) many-atoms-fit: 1 n-atoms: 8] score-trial 57 [ligand-score: #-1 at-score: -0.85265 r-state: [0] (atom-score: -0.10658) many-atoms-fit: 1 n-atoms: 8] score-trial 58 [ligand-score: #-1 at-score: -1.17697 r-state: [0] (atom-score: -0.14712) many-atoms-fit: 1 n-atoms: 8] score-trial 59 [ligand-score: #-1 at-score: -1.48312 r-state: [0] (atom-score: -0.18539) many-atoms-fit: 1 n-atoms: 8] score-trial 60 [ligand-score: #-1 at-score: 2.36710 r-state: [0] (atom-score: 0.29589) many-atoms-fit: 1 n-atoms: 8] score-trial 61 [ligand-score: #-1 at-score: 5.32938 r-state: [0] (atom-score: 0.66617) many-atoms-fit: 1 n-atoms: 8] score-trial 62 [ligand-score: #-1 at-score: 3.77250 r-state: [0] (atom-score: 0.47156) many-atoms-fit: 1 n-atoms: 8] score-trial 63 [ligand-score: #-1 at-score: 0.46524 r-state: [0] (atom-score: 0.05815) many-atoms-fit: 1 n-atoms: 8] score-trial 64 [ligand-score: #-1 at-score: -1.83695 r-state: [0] (atom-score: -0.22962) many-atoms-fit: 1 n-atoms: 8] score-trial 65 [ligand-score: #-1 at-score: -2.33233 r-state: [0] (atom-score: -0.29154) many-atoms-fit: 1 n-atoms: 8] score-trial 66 [ligand-score: #-1 at-score: 2.41493 r-state: [0] (atom-score: 0.30187) many-atoms-fit: 1 n-atoms: 8] score-trial 67 [ligand-score: #-1 at-score: 1.52064 r-state: [0] (atom-score: 0.19008) many-atoms-fit: 1 n-atoms: 8] score-trial 68 [ligand-score: #-1 at-score: -3.75862 r-state: [0] (atom-score: -0.46983) many-atoms-fit: 1 n-atoms: 8] score-trial 69 [ligand-score: #-1 at-score: 2.09880 r-state: [0] (atom-score: 0.26235) many-atoms-fit: 1 n-atoms: 8] score-trial 70 [ligand-score: #-1 at-score: -1.34892 r-state: [0] (atom-score: -0.16862) many-atoms-fit: 1 n-atoms: 8] score-trial 71 [ligand-score: #-1 at-score: -0.15647 r-state: [0] (atom-score: -0.01956) many-atoms-fit: 1 n-atoms: 8] score-trial 72 [ligand-score: #-1 at-score: 3.19017 r-state: [0] (atom-score: 0.39877) many-atoms-fit: 1 n-atoms: 8] score-trial 73 [ligand-score: #-1 at-score: 3.43088 r-state: [0] (atom-score: 0.42886) many-atoms-fit: 1 n-atoms: 8] score-trial 74 [ligand-score: #-1 at-score: -2.11998 r-state: [0] (atom-score: -0.26500) many-atoms-fit: 1 n-atoms: 8] score-trial 75 [ligand-score: #-1 at-score: 0.89283 r-state: [0] (atom-score: 0.11160) many-atoms-fit: 1 n-atoms: 8] score-trial 76 [ligand-score: #-1 at-score: -3.56159 r-state: [0] (atom-score: -0.44520) many-atoms-fit: 1 n-atoms: 8] score-trial 77 [ligand-score: #-1 at-score: 6.89307 r-state: [0] (atom-score: 0.86163) many-atoms-fit: 1 n-atoms: 8] score-trial 78 [ligand-score: #-1 at-score: 3.34455 r-state: [0] (atom-score: 0.41807) many-atoms-fit: 1 n-atoms: 8] score-trial 79 [ligand-score: #-1 at-score: 3.93244 r-state: [0] (atom-score: 0.49155) many-atoms-fit: 1 n-atoms: 8] score-trial 80 [ligand-score: #-1 at-score: -2.55434 r-state: [0] (atom-score: -0.31929) many-atoms-fit: 1 n-atoms: 8] score-trial 81 [ligand-score: #-1 at-score: 2.67257 r-state: [0] (atom-score: 0.33407) many-atoms-fit: 1 n-atoms: 8] score-trial 82 [ligand-score: #-1 at-score: 0.14694 r-state: [0] (atom-score: 0.01837) many-atoms-fit: 1 n-atoms: 8] score-trial 83 [ligand-score: #-1 at-score: -2.49828 r-state: [0] (atom-score: -0.31229) many-atoms-fit: 1 n-atoms: 8] score-trial 84 [ligand-score: #-1 at-score: -0.97222 r-state: [0] (atom-score: -0.12153) many-atoms-fit: 1 n-atoms: 8] score-trial 85 [ligand-score: #-1 at-score: -2.71120 r-state: [0] (atom-score: -0.33890) many-atoms-fit: 1 n-atoms: 8] score-trial 86 [ligand-score: #-1 at-score: -2.82999 r-state: [0] (atom-score: -0.35375) many-atoms-fit: 1 n-atoms: 8] score-trial 87 [ligand-score: #-1 at-score: -2.00733 r-state: [0] (atom-score: -0.25092) many-atoms-fit: 1 n-atoms: 8] score-trial 88 [ligand-score: #-1 at-score: -3.18415 r-state: [0] (atom-score: -0.39802) many-atoms-fit: 1 n-atoms: 8] score-trial 89 [ligand-score: #-1 at-score: 3.95086 r-state: [0] (atom-score: 0.49386) many-atoms-fit: 1 n-atoms: 8] score-trial 90 [ligand-score: #-1 at-score: -1.76245 r-state: [0] (atom-score: -0.22031) many-atoms-fit: 1 n-atoms: 8] score-trial 91 [ligand-score: #-1 at-score: 5.07715 r-state: [0] (atom-score: 0.63464) many-atoms-fit: 1 n-atoms: 8] score-trial 92 [ligand-score: #-1 at-score: -2.24462 r-state: [0] (atom-score: -0.28058) many-atoms-fit: 1 n-atoms: 8] score-trial 93 [ligand-score: #-1 at-score: -2.99543 r-state: [0] (atom-score: -0.37443) many-atoms-fit: 1 n-atoms: 8] score-trial 94 [ligand-score: #-1 at-score: -2.06145 r-state: [0] (atom-score: -0.25768) many-atoms-fit: 1 n-atoms: 8] score-trial 95 [ligand-score: #-1 at-score: 7.31590 r-state: [0] (atom-score: 0.91449) many-atoms-fit: 1 n-atoms: 8] score-trial 96 [ligand-score: #-1 at-score: -1.86369 r-state: [0] (atom-score: -0.23296) many-atoms-fit: 1 n-atoms: 8] score-trial 97 [ligand-score: #-1 at-score: 1.57167 r-state: [0] (atom-score: 0.19646) many-atoms-fit: 1 n-atoms: 8] score-trial 98 [ligand-score: #-1 at-score: 1.19711 r-state: [0] (atom-score: 0.14964) many-atoms-fit: 1 n-atoms: 8] score-trial 99 [ligand-score: #-1 at-score: 2.36763 r-state: [0] (atom-score: 0.29595) many-atoms-fit: 1 n-atoms: 8] score-trial 100 [ligand-score: #-1 at-score: 4.15718 r-state: [0] (atom-score: 0.51965) many-atoms-fit: 1 n-atoms: 8] score-trial 101 [ligand-score: #-1 at-score: -0.54512 r-state: [0] (atom-score: -0.06814) many-atoms-fit: 1 n-atoms: 8] score-trial 102 [ligand-score: #-1 at-score: 0.45729 r-state: [0] (atom-score: 0.05716) many-atoms-fit: 1 n-atoms: 8] score-trial 103 [ligand-score: #-1 at-score: -1.34783 r-state: [0] (atom-score: -0.16848) many-atoms-fit: 1 n-atoms: 8] score-trial 104 [ligand-score: #-1 at-score: 2.03283 r-state: [0] (atom-score: 0.25410) many-atoms-fit: 1 n-atoms: 8] score-trial 105 [ligand-score: #-1 at-score: 2.97472 r-state: [0] (atom-score: 0.37184) many-atoms-fit: 1 n-atoms: 8] score-trial 106 [ligand-score: #-1 at-score: -0.52277 r-state: [0] (atom-score: -0.06535) many-atoms-fit: 1 n-atoms: 8] score-trial 107 [ligand-score: #-1 at-score: 3.33638 r-state: [0] (atom-score: 0.41705) many-atoms-fit: 1 n-atoms: 8] score-trial 108 [ligand-score: #-1 at-score: -1.09077 r-state: [0] (atom-score: -0.13635) many-atoms-fit: 1 n-atoms: 8] score-trial 109 [ligand-score: #-1 at-score: 3.37475 r-state: [0] (atom-score: 0.42184) many-atoms-fit: 1 n-atoms: 8] score-trial 110 [ligand-score: #-1 at-score: 0.80852 r-state: [0] (atom-score: 0.10106) many-atoms-fit: 1 n-atoms: 8] score-trial 111 [ligand-score: #-1 at-score: -3.58037 r-state: [0] (atom-score: -0.44755) many-atoms-fit: 1 n-atoms: 8] score-trial 112 [ligand-score: #-1 at-score: 5.02679 r-state: [0] (atom-score: 0.62835) many-atoms-fit: 1 n-atoms: 8] score-trial 113 [ligand-score: #-1 at-score: -1.92259 r-state: [0] (atom-score: -0.24032) many-atoms-fit: 1 n-atoms: 8] score-trial 114 [ligand-score: #-1 at-score: -0.19848 r-state: [0] (atom-score: -0.02481) many-atoms-fit: 1 n-atoms: 8] score-trial 115 [ligand-score: #-1 at-score: -3.56829 r-state: [0] (atom-score: -0.44604) many-atoms-fit: 1 n-atoms: 8] score-trial 116 [ligand-score: #-1 at-score: 3.56641 r-state: [0] (atom-score: 0.44580) many-atoms-fit: 1 n-atoms: 8] score-trial 117 [ligand-score: #-1 at-score: 2.88056 r-state: [0] (atom-score: 0.36007) many-atoms-fit: 1 n-atoms: 8] score-trial 118 [ligand-score: #-1 at-score: 1.31205 r-state: [0] (atom-score: 0.16401) many-atoms-fit: 1 n-atoms: 8] score-trial 119 [ligand-score: #-1 at-score: -0.19144 r-state: [0] (atom-score: -0.02393) many-atoms-fit: 1 n-atoms: 8] score-trial 120 [ligand-score: #-1 at-score: -1.41279 r-state: [0] (atom-score: -0.17660) many-atoms-fit: 1 n-atoms: 8] score-trial 121 [ligand-score: #-1 at-score: 4.24787 r-state: [0] (atom-score: 0.53098) many-atoms-fit: 1 n-atoms: 8] score-trial 122 [ligand-score: #-1 at-score: -1.62832 r-state: [0] (atom-score: -0.20354) many-atoms-fit: 1 n-atoms: 8] score-trial 123 [ligand-score: #-1 at-score: 1.22193 r-state: [0] (atom-score: 0.15274) many-atoms-fit: 1 n-atoms: 8] score-trial 124 [ligand-score: #-1 at-score: -2.91207 r-state: [0] (atom-score: -0.36401) many-atoms-fit: 1 n-atoms: 8] score-trial 125 [ligand-score: #-1 at-score: -3.07853 r-state: [0] (atom-score: -0.38482) many-atoms-fit: 1 n-atoms: 8] score-trial 126 [ligand-score: #-1 at-score: -1.38362 r-state: [0] (atom-score: -0.17295) many-atoms-fit: 1 n-atoms: 8] score-trial 127 [ligand-score: #-1 at-score: -2.20296 r-state: [0] (atom-score: -0.27537) many-atoms-fit: 1 n-atoms: 8] score-trial 128 [ligand-score: #-1 at-score: -1.91325 r-state: [0] (atom-score: -0.23916) many-atoms-fit: 1 n-atoms: 8] score-trial 129 [ligand-score: #-1 at-score: -2.34758 r-state: [0] (atom-score: -0.29345) many-atoms-fit: 1 n-atoms: 8] score-trial 130 [ligand-score: #-1 at-score: -0.85960 r-state: [0] (atom-score: -0.10745) many-atoms-fit: 1 n-atoms: 8] score-trial 131 [ligand-score: #-1 at-score: -2.76432 r-state: [0] (atom-score: -0.34554) many-atoms-fit: 1 n-atoms: 8] score-trial 132 [ligand-score: #-1 at-score: -2.09188 r-state: [0] (atom-score: -0.26149) many-atoms-fit: 1 n-atoms: 8] score-trial 133 [ligand-score: #-1 at-score: 1.85283 r-state: [0] (atom-score: 0.23160) many-atoms-fit: 1 n-atoms: 8] score-trial 134 [ligand-score: #-1 at-score: 2.82281 r-state: [0] (atom-score: 0.35285) many-atoms-fit: 1 n-atoms: 8] score-trial 135 [ligand-score: #-1 at-score: -2.55896 r-state: [0] (atom-score: -0.31987) many-atoms-fit: 1 n-atoms: 8] score-trial 136 [ligand-score: #-1 at-score: 1.55700 r-state: [0] (atom-score: 0.19462) many-atoms-fit: 1 n-atoms: 8] score-trial 137 [ligand-score: #-1 at-score: -0.71716 r-state: [0] (atom-score: -0.08965) many-atoms-fit: 1 n-atoms: 8] score-trial 138 [ligand-score: #-1 at-score: 3.97486 r-state: [0] (atom-score: 0.49686) many-atoms-fit: 1 n-atoms: 8] score-trial 139 [ligand-score: #-1 at-score: -0.57953 r-state: [0] (atom-score: -0.07244) many-atoms-fit: 1 n-atoms: 8] score-trial 140 [ligand-score: #-1 at-score: 0.22407 r-state: [0] (atom-score: 0.02801) many-atoms-fit: 1 n-atoms: 8] score-trial 141 [ligand-score: #-1 at-score: 2.59802 r-state: [0] (atom-score: 0.32475) many-atoms-fit: 1 n-atoms: 8] score-trial 142 [ligand-score: #-1 at-score: -2.93592 r-state: [0] (atom-score: -0.36699) many-atoms-fit: 1 n-atoms: 8] score-trial 143 [ligand-score: #-1 at-score: -0.42911 r-state: [0] (atom-score: -0.05364) many-atoms-fit: 1 n-atoms: 8] score-trial 144 [ligand-score: #-1 at-score: 0.93291 r-state: [0] (atom-score: 0.11661) many-atoms-fit: 1 n-atoms: 8] score-trial 145 [ligand-score: #-1 at-score: -1.22243 r-state: [0] (atom-score: -0.15280) many-atoms-fit: 1 n-atoms: 8] score-trial 146 [ligand-score: #-1 at-score: 3.70017 r-state: [0] (atom-score: 0.46252) many-atoms-fit: 1 n-atoms: 8] score-trial 147 [ligand-score: #-1 at-score: -1.47812 r-state: [0] (atom-score: -0.18476) many-atoms-fit: 1 n-atoms: 8] score-trial 148 [ligand-score: #-1 at-score: -0.40586 r-state: [0] (atom-score: -0.05073) many-atoms-fit: 1 n-atoms: 8] score-trial 149 [ligand-score: #-1 at-score: -3.11184 r-state: [0] (atom-score: -0.38898) many-atoms-fit: 1 n-atoms: 8] score-trial 150 [ligand-score: #-1 at-score: 0.20435 r-state: [0] (atom-score: 0.02554) many-atoms-fit: 1 n-atoms: 8] score-trial 151 [ligand-score: #-1 at-score: 5.08160 r-state: [0] (atom-score: 0.63520) many-atoms-fit: 1 n-atoms: 8] score-trial 152 [ligand-score: #-1 at-score: 1.37819 r-state: [0] (atom-score: 0.17227) many-atoms-fit: 1 n-atoms: 8] score-trial 153 [ligand-score: #-1 at-score: 2.57950 r-state: [0] (atom-score: 0.32244) many-atoms-fit: 1 n-atoms: 8] score-trial 154 [ligand-score: #-1 at-score: 2.34102 r-state: [0] (atom-score: 0.29263) many-atoms-fit: 1 n-atoms: 8] score-trial 155 [ligand-score: #-1 at-score: -2.40657 r-state: [0] (atom-score: -0.30082) many-atoms-fit: 1 n-atoms: 8] score-trial 156 [ligand-score: #-1 at-score: -3.46885 r-state: [0] (atom-score: -0.43361) many-atoms-fit: 1 n-atoms: 8] score-trial 157 [ligand-score: #-1 at-score: 0.47311 r-state: [0] (atom-score: 0.05914) many-atoms-fit: 1 n-atoms: 8] score-trial 158 [ligand-score: #-1 at-score: -1.68786 r-state: [0] (atom-score: -0.21098) many-atoms-fit: 1 n-atoms: 8] score-trial 159 [ligand-score: #-1 at-score: -0.30007 r-state: [0] (atom-score: -0.03751) many-atoms-fit: 1 n-atoms: 8] score-trial 160 [ligand-score: #-1 at-score: 3.50300 r-state: [0] (atom-score: 0.43787) many-atoms-fit: 1 n-atoms: 8] score-trial 161 [ligand-score: #-1 at-score: -2.88537 r-state: [0] (atom-score: -0.36067) many-atoms-fit: 1 n-atoms: 8] score-trial 162 [ligand-score: #-1 at-score: -0.99081 r-state: [0] (atom-score: -0.12385) many-atoms-fit: 1 n-atoms: 8] score-trial 163 [ligand-score: #-1 at-score: 2.69926 r-state: [0] (atom-score: 0.33741) many-atoms-fit: 1 n-atoms: 8] score-trial 164 [ligand-score: #-1 at-score: 2.03826 r-state: [0] (atom-score: 0.25478) many-atoms-fit: 1 n-atoms: 8] score-trial 165 [ligand-score: #-1 at-score: -3.08905 r-state: [0] (atom-score: -0.38613) many-atoms-fit: 1 n-atoms: 8] score-trial 166 [ligand-score: #-1 at-score: -0.06409 r-state: [0] (atom-score: -0.00801) many-atoms-fit: 1 n-atoms: 8] score-trial 167 [ligand-score: #-1 at-score: 2.39143 r-state: [0] (atom-score: 0.29893) many-atoms-fit: 1 n-atoms: 8] score-trial 168 [ligand-score: #-1 at-score: -5.85632 r-state: [0] (atom-score: -0.73204) many-atoms-fit: 1 n-atoms: 8] score-trial 169 [ligand-score: #-1 at-score: 2.31827 r-state: [0] (atom-score: 0.28978) many-atoms-fit: 1 n-atoms: 8] score-trial 170 [ligand-score: #-1 at-score: -2.82223 r-state: [0] (atom-score: -0.35278) many-atoms-fit: 1 n-atoms: 8] score-trial 171 [ligand-score: #-1 at-score: -2.65940 r-state: [0] (atom-score: -0.33243) many-atoms-fit: 1 n-atoms: 8] score-trial 172 [ligand-score: #-1 at-score: -1.82858 r-state: [0] (atom-score: -0.22857) many-atoms-fit: 1 n-atoms: 8] score-trial 173 [ligand-score: #-1 at-score: 5.61325 r-state: [0] (atom-score: 0.70166) many-atoms-fit: 1 n-atoms: 8] score-trial 174 [ligand-score: #-1 at-score: 1.93071 r-state: [0] (atom-score: 0.24134) many-atoms-fit: 1 n-atoms: 8] score-trial 175 [ligand-score: #-1 at-score: 1.75453 r-state: [0] (atom-score: 0.21932) many-atoms-fit: 1 n-atoms: 8] score-trial 176 [ligand-score: #-1 at-score: -1.48935 r-state: [0] (atom-score: -0.18617) many-atoms-fit: 1 n-atoms: 8] score-trial 177 [ligand-score: #-1 at-score: 1.50286 r-state: [0] (atom-score: 0.18786) many-atoms-fit: 1 n-atoms: 8] score-trial 178 [ligand-score: #-1 at-score: 2.05809 r-state: [0] (atom-score: 0.25726) many-atoms-fit: 1 n-atoms: 8] score-trial 179 [ligand-score: #-1 at-score: 3.14904 r-state: [0] (atom-score: 0.39363) many-atoms-fit: 1 n-atoms: 8] score-trial 180 [ligand-score: #-1 at-score: -0.75284 r-state: [0] (atom-score: -0.09411) many-atoms-fit: 1 n-atoms: 8] score-trial 181 [ligand-score: #-1 at-score: 3.06974 r-state: [0] (atom-score: 0.38372) many-atoms-fit: 1 n-atoms: 8] score-trial 182 [ligand-score: #-1 at-score: -0.17329 r-state: [0] (atom-score: -0.02166) many-atoms-fit: 1 n-atoms: 8] score-trial 183 [ligand-score: #-1 at-score: -2.42631 r-state: [0] (atom-score: -0.30329) many-atoms-fit: 1 n-atoms: 8] score-trial 184 [ligand-score: #-1 at-score: -0.83264 r-state: [0] (atom-score: -0.10408) many-atoms-fit: 1 n-atoms: 8] score-trial 185 [ligand-score: #-1 at-score: -2.34121 r-state: [0] (atom-score: -0.29265) many-atoms-fit: 1 n-atoms: 8] score-trial 186 [ligand-score: #-1 at-score: -2.91001 r-state: [0] (atom-score: -0.36375) many-atoms-fit: 1 n-atoms: 8] score-trial 187 [ligand-score: #-1 at-score: 0.68902 r-state: [0] (atom-score: 0.08613) many-atoms-fit: 1 n-atoms: 8] score-trial 188 [ligand-score: #-1 at-score: -1.39830 r-state: [0] (atom-score: -0.17479) many-atoms-fit: 1 n-atoms: 8] score-trial 189 [ligand-score: #-1 at-score: -3.39565 r-state: [0] (atom-score: -0.42446) many-atoms-fit: 1 n-atoms: 8] score-trial 190 [ligand-score: #-1 at-score: -0.89664 r-state: [0] (atom-score: -0.11208) many-atoms-fit: 1 n-atoms: 8] score-trial 191 [ligand-score: #-1 at-score: 4.62097 r-state: [0] (atom-score: 0.57762) many-atoms-fit: 1 n-atoms: 8] score-trial 192 [ligand-score: #-1 at-score: -0.04024 r-state: [0] (atom-score: -0.00503) many-atoms-fit: 1 n-atoms: 8] score-trial 193 [ligand-score: #-1 at-score: 1.48516 r-state: [0] (atom-score: 0.18565) many-atoms-fit: 1 n-atoms: 8] score-trial 194 [ligand-score: #-1 at-score: 2.89483 r-state: [0] (atom-score: 0.36185) many-atoms-fit: 1 n-atoms: 8] score-trial 195 [ligand-score: #-1 at-score: 2.87676 r-state: [0] (atom-score: 0.35959) many-atoms-fit: 1 n-atoms: 8] score-trial 196 [ligand-score: #-1 at-score: -3.14651 r-state: [0] (atom-score: -0.39331) many-atoms-fit: 1 n-atoms: 8] score-trial 197 [ligand-score: #-1 at-score: 4.18993 r-state: [0] (atom-score: 0.52374) many-atoms-fit: 1 n-atoms: 8] score-trial 198 [ligand-score: #-1 at-score: -1.40002 r-state: [0] (atom-score: -0.17500) many-atoms-fit: 1 n-atoms: 8] score-trial 199 [ligand-score: #-1 at-score: 0.69235 r-state: [0] (atom-score: 0.08654) many-atoms-fit: 1 n-atoms: 8] score-trial 200 [ligand-score: #-1 at-score: -0.94640 r-state: [0] (atom-score: -0.11830) many-atoms-fit: 1 n-atoms: 8] score-trial 201 [ligand-score: #-1 at-score: -1.59130 r-state: [0] (atom-score: -0.19891) many-atoms-fit: 1 n-atoms: 8] score-trial 202 [ligand-score: #-1 at-score: 4.19758 r-state: [0] (atom-score: 0.52470) many-atoms-fit: 1 n-atoms: 8] score-trial 203 [ligand-score: #-1 at-score: 1.33167 r-state: [0] (atom-score: 0.16646) many-atoms-fit: 1 n-atoms: 8] score-trial 204 [ligand-score: #-1 at-score: 1.75159 r-state: [0] (atom-score: 0.21895) many-atoms-fit: 1 n-atoms: 8] score-trial 205 [ligand-score: #-1 at-score: -1.47534 r-state: [0] (atom-score: -0.18442) many-atoms-fit: 1 n-atoms: 8] score-trial 206 [ligand-score: #-1 at-score: 3.00345 r-state: [0] (atom-score: 0.37543) many-atoms-fit: 1 n-atoms: 8] score-trial 207 [ligand-score: #-1 at-score: -0.59216 r-state: [0] (atom-score: -0.07402) many-atoms-fit: 1 n-atoms: 8] score-trial 208 [ligand-score: #-1 at-score: 0.83903 r-state: [0] (atom-score: 0.10488) many-atoms-fit: 1 n-atoms: 8] score-trial 209 [ligand-score: #-1 at-score: -0.99520 r-state: [0] (atom-score: -0.12440) many-atoms-fit: 1 n-atoms: 8] score-trial 210 [ligand-score: #-1 at-score: -2.26811 r-state: [0] (atom-score: -0.28351) many-atoms-fit: 1 n-atoms: 8] score-trial 211 [ligand-score: #-1 at-score: -2.26809 r-state: [0] (atom-score: -0.28351) many-atoms-fit: 1 n-atoms: 8] score-trial 212 [ligand-score: #-1 at-score: 3.74570 r-state: [0] (atom-score: 0.46821) many-atoms-fit: 1 n-atoms: 8] score-trial 213 [ligand-score: #-1 at-score: -1.15631 r-state: [0] (atom-score: -0.14454) many-atoms-fit: 1 n-atoms: 8] score-trial 214 [ligand-score: #-1 at-score: 3.71122 r-state: [0] (atom-score: 0.46390) many-atoms-fit: 1 n-atoms: 8] score-trial 215 [ligand-score: #-1 at-score: -0.54164 r-state: [0] (atom-score: -0.06770) many-atoms-fit: 1 n-atoms: 8] score-trial 216 [ligand-score: #-1 at-score: -3.97985 r-state: [0] (atom-score: -0.49748) many-atoms-fit: 1 n-atoms: 8] score-trial 217 [ligand-score: #-1 at-score: 2.07515 r-state: [0] (atom-score: 0.25939) many-atoms-fit: 1 n-atoms: 8] score-trial 218 [ligand-score: #-1 at-score: -2.86123 r-state: [0] (atom-score: -0.35765) many-atoms-fit: 1 n-atoms: 8] score-trial 219 [ligand-score: #-1 at-score: 3.72214 r-state: [0] (atom-score: 0.46527) many-atoms-fit: 1 n-atoms: 8] score-trial 220 [ligand-score: #-1 at-score: -1.22342 r-state: [0] (atom-score: -0.15293) many-atoms-fit: 1 n-atoms: 8] score-trial 221 [ligand-score: #-1 at-score: -3.03143 r-state: [0] (atom-score: -0.37893) many-atoms-fit: 1 n-atoms: 8] score-trial 222 [ligand-score: #-1 at-score: 1.49544 r-state: [0] (atom-score: 0.18693) many-atoms-fit: 1 n-atoms: 8] score-trial 223 [ligand-score: #-1 at-score: -1.00765 r-state: [0] (atom-score: -0.12596) many-atoms-fit: 1 n-atoms: 8] score-trial 224 [ligand-score: #-1 at-score: -5.11109 r-state: [0] (atom-score: -0.63889) many-atoms-fit: 1 n-atoms: 8] score-trial 225 [ligand-score: #-1 at-score: 6.58561 r-state: [0] (atom-score: 0.82320) many-atoms-fit: 1 n-atoms: 8] score-trial 226 [ligand-score: #-1 at-score: 1.20062 r-state: [0] (atom-score: 0.15008) many-atoms-fit: 1 n-atoms: 8] score-trial 227 [ligand-score: #-1 at-score: -2.40238 r-state: [0] (atom-score: -0.30030) many-atoms-fit: 1 n-atoms: 8] score-trial 228 [ligand-score: #-1 at-score: -1.73546 r-state: [0] (atom-score: -0.21693) many-atoms-fit: 1 n-atoms: 8] score-trial 229 [ligand-score: #-1 at-score: -1.86754 r-state: [0] (atom-score: -0.23344) many-atoms-fit: 1 n-atoms: 8] score-trial 230 [ligand-score: #-1 at-score: 0.69668 r-state: [0] (atom-score: 0.08709) many-atoms-fit: 1 n-atoms: 8] score-trial 231 [ligand-score: #-1 at-score: -2.21556 r-state: [0] (atom-score: -0.27694) many-atoms-fit: 1 n-atoms: 8] score-trial 232 [ligand-score: #-1 at-score: 0.64631 r-state: [0] (atom-score: 0.08079) many-atoms-fit: 1 n-atoms: 8] score-trial 233 [ligand-score: #-1 at-score: -1.25213 r-state: [0] (atom-score: -0.15652) many-atoms-fit: 1 n-atoms: 8] score-trial 234 [ligand-score: #-1 at-score: -2.09028 r-state: [0] (atom-score: -0.26129) many-atoms-fit: 1 n-atoms: 8] score-trial 235 [ligand-score: #-1 at-score: -3.02807 r-state: [0] (atom-score: -0.37851) many-atoms-fit: 1 n-atoms: 8] score-trial 236 [ligand-score: #-1 at-score: 2.70994 r-state: [0] (atom-score: 0.33874) many-atoms-fit: 1 n-atoms: 8] score-trial 237 [ligand-score: #-1 at-score: -2.66487 r-state: [0] (atom-score: -0.33311) many-atoms-fit: 1 n-atoms: 8] score-trial 238 [ligand-score: #-1 at-score: -2.37300 r-state: [0] (atom-score: -0.29663) many-atoms-fit: 1 n-atoms: 8] score-trial 239 [ligand-score: #-1 at-score: 2.23893 r-state: [0] (atom-score: 0.27987) many-atoms-fit: 1 n-atoms: 8] score-trial 240 [ligand-score: #-1 at-score: -2.65779 r-state: [0] (atom-score: -0.33222) many-atoms-fit: 1 n-atoms: 8] score-trial 241 [ligand-score: #-1 at-score: -1.39267 r-state: [0] (atom-score: -0.17408) many-atoms-fit: 1 n-atoms: 8] score-trial 242 [ligand-score: #-1 at-score: 0.00865 r-state: [0] (atom-score: 0.00108) many-atoms-fit: 1 n-atoms: 8] score-trial 243 [ligand-score: #-1 at-score: -1.50641 r-state: [0] (atom-score: -0.18830) many-atoms-fit: 1 n-atoms: 8] score-trial 244 [ligand-score: #-1 at-score: 1.38696 r-state: [0] (atom-score: 0.17337) many-atoms-fit: 1 n-atoms: 8] score-trial 245 [ligand-score: #-1 at-score: 0.35348 r-state: [0] (atom-score: 0.04418) many-atoms-fit: 1 n-atoms: 8] score-trial 246 [ligand-score: #-1 at-score: -2.36444 r-state: [0] (atom-score: -0.29556) many-atoms-fit: 1 n-atoms: 8] score-trial 247 [ligand-score: #-1 at-score: -3.29754 r-state: [0] (atom-score: -0.41219) many-atoms-fit: 1 n-atoms: 8] score-trial 248 [ligand-score: #-1 at-score: 3.84442 r-state: [0] (atom-score: 0.48055) many-atoms-fit: 1 n-atoms: 8] score-trial 249 [ligand-score: #-1 at-score: -3.44838 r-state: [0] (atom-score: -0.43105) many-atoms-fit: 1 n-atoms: 8] score-trial 250 [ligand-score: #-1 at-score: -2.74578 r-state: [0] (atom-score: -0.34322) many-atoms-fit: 1 n-atoms: 8] score-trial 251 [ligand-score: #-1 at-score: 2.32382 r-state: [0] (atom-score: 0.29048) many-atoms-fit: 1 n-atoms: 8] score-trial 252 [ligand-score: #-1 at-score: -0.21983 r-state: [0] (atom-score: -0.02748) many-atoms-fit: 1 n-atoms: 8] score-trial 253 [ligand-score: #-1 at-score: 1.75762 r-state: [0] (atom-score: 0.21970) many-atoms-fit: 1 n-atoms: 8] score-trial 254 [ligand-score: #-1 at-score: -1.30138 r-state: [0] (atom-score: -0.16267) many-atoms-fit: 1 n-atoms: 8] score-trial 255 [ligand-score: #-1 at-score: -1.45417 r-state: [0] (atom-score: -0.18177) many-atoms-fit: 1 n-atoms: 8] score-trial 256 [ligand-score: #-1 at-score: -3.56326 r-state: [0] (atom-score: -0.44541) many-atoms-fit: 1 n-atoms: 8] score-trial 257 [ligand-score: #-1 at-score: 3.20761 r-state: [0] (atom-score: 0.40095) many-atoms-fit: 1 n-atoms: 8] score-trial 258 [ligand-score: #-1 at-score: -0.28897 r-state: [0] (atom-score: -0.03612) many-atoms-fit: 1 n-atoms: 8] score-trial 259 [ligand-score: #-1 at-score: -2.59650 r-state: [0] (atom-score: -0.32456) many-atoms-fit: 1 n-atoms: 8] score-trial 260 [ligand-score: #-1 at-score: -2.94142 r-state: [0] (atom-score: -0.36768) many-atoms-fit: 1 n-atoms: 8] score-trial 261 [ligand-score: #-1 at-score: -1.65723 r-state: [0] (atom-score: -0.20715) many-atoms-fit: 1 n-atoms: 8] score-trial 262 [ligand-score: #-1 at-score: 3.18199 r-state: [0] (atom-score: 0.39775) many-atoms-fit: 1 n-atoms: 8] score-trial 263 [ligand-score: #-1 at-score: 0.97988 r-state: [0] (atom-score: 0.12248) many-atoms-fit: 1 n-atoms: 8] score-trial 264 [ligand-score: #-1 at-score: 1.64496 r-state: [0] (atom-score: 0.20562) many-atoms-fit: 1 n-atoms: 8] score-trial 265 [ligand-score: #-1 at-score: 0.74663 r-state: [0] (atom-score: 0.09333) many-atoms-fit: 1 n-atoms: 8] score-trial 266 [ligand-score: #-1 at-score: 4.29115 r-state: [0] (atom-score: 0.53639) many-atoms-fit: 1 n-atoms: 8] score-trial 267 [ligand-score: #-1 at-score: 2.92237 r-state: [0] (atom-score: 0.36530) many-atoms-fit: 1 n-atoms: 8] score-trial 268 [ligand-score: #-1 at-score: 2.21407 r-state: [0] (atom-score: 0.27676) many-atoms-fit: 1 n-atoms: 8] score-trial 269 [ligand-score: #-1 at-score: 4.77944 r-state: [0] (atom-score: 0.59743) many-atoms-fit: 1 n-atoms: 8] score-trial 270 [ligand-score: #-1 at-score: 0.80249 r-state: [0] (atom-score: 0.10031) many-atoms-fit: 1 n-atoms: 8] score-trial 271 [ligand-score: #-1 at-score: -1.67984 r-state: [0] (atom-score: -0.20998) many-atoms-fit: 1 n-atoms: 8] score-trial 272 [ligand-score: #-1 at-score: -1.82251 r-state: [0] (atom-score: -0.22781) many-atoms-fit: 1 n-atoms: 8] score-trial 273 [ligand-score: #-1 at-score: -2.89355 r-state: [0] (atom-score: -0.36169) many-atoms-fit: 1 n-atoms: 8] score-trial 274 [ligand-score: #-1 at-score: 2.11502 r-state: [0] (atom-score: 0.26438) many-atoms-fit: 1 n-atoms: 8] score-trial 275 [ligand-score: #-1 at-score: -2.77129 r-state: [0] (atom-score: -0.34641) many-atoms-fit: 1 n-atoms: 8] score-trial 276 [ligand-score: #-1 at-score: 1.51409 r-state: [0] (atom-score: 0.18926) many-atoms-fit: 1 n-atoms: 8] score-trial 277 [ligand-score: #-1 at-score: 1.16976 r-state: [0] (atom-score: 0.14622) many-atoms-fit: 1 n-atoms: 8] score-trial 278 [ligand-score: #-1 at-score: 3.80732 r-state: [0] (atom-score: 0.47592) many-atoms-fit: 1 n-atoms: 8] score-trial 279 [ligand-score: #-1 at-score: -3.09351 r-state: [0] (atom-score: -0.38669) many-atoms-fit: 1 n-atoms: 8] score-trial 280 [ligand-score: #-1 at-score: -2.63616 r-state: [0] (atom-score: -0.32952) many-atoms-fit: 1 n-atoms: 8] score-trial 281 [ligand-score: #-1 at-score: -0.90676 r-state: [0] (atom-score: -0.11335) many-atoms-fit: 1 n-atoms: 8] score-trial 282 [ligand-score: #-1 at-score: -2.29155 r-state: [0] (atom-score: -0.28644) many-atoms-fit: 1 n-atoms: 8] score-trial 283 [ligand-score: #-1 at-score: -2.32717 r-state: [0] (atom-score: -0.29090) many-atoms-fit: 1 n-atoms: 8] score-trial 284 [ligand-score: #-1 at-score: 1.32066 r-state: [0] (atom-score: 0.16508) many-atoms-fit: 1 n-atoms: 8] score-trial 285 [ligand-score: #-1 at-score: -1.77400 r-state: [0] (atom-score: -0.22175) many-atoms-fit: 1 n-atoms: 8] score-trial 286 [ligand-score: #-1 at-score: 0.82474 r-state: [0] (atom-score: 0.10309) many-atoms-fit: 1 n-atoms: 8] score-trial 287 [ligand-score: #-1 at-score: 1.79189 r-state: [0] (atom-score: 0.22399) many-atoms-fit: 1 n-atoms: 8] score-trial 288 [ligand-score: #-1 at-score: -0.17097 r-state: [0] (atom-score: -0.02137) many-atoms-fit: 1 n-atoms: 8] score-trial 289 [ligand-score: #-1 at-score: -0.00665 r-state: [0] (atom-score: -0.00083) many-atoms-fit: 1 n-atoms: 8] score-trial 290 [ligand-score: #-1 at-score: -2.77234 r-state: [0] (atom-score: -0.34654) many-atoms-fit: 1 n-atoms: 8] score-trial 291 [ligand-score: #-1 at-score: -2.09133 r-state: [0] (atom-score: -0.26142) many-atoms-fit: 1 n-atoms: 8] score-trial 292 [ligand-score: #-1 at-score: -1.32543 r-state: [0] (atom-score: -0.16568) many-atoms-fit: 1 n-atoms: 8] score-trial 293 [ligand-score: #-1 at-score: 0.15688 r-state: [0] (atom-score: 0.01961) many-atoms-fit: 1 n-atoms: 8] score-trial 294 [ligand-score: #-1 at-score: 5.09684 r-state: [0] (atom-score: 0.63711) many-atoms-fit: 1 n-atoms: 8] score-trial 295 [ligand-score: #-1 at-score: 2.09901 r-state: [0] (atom-score: 0.26238) many-atoms-fit: 1 n-atoms: 8] score-trial 296 [ligand-score: #-1 at-score: 2.63482 r-state: [0] (atom-score: 0.32935) many-atoms-fit: 1 n-atoms: 8] score-trial 297 [ligand-score: #-1 at-score: -2.93908 r-state: [0] (atom-score: -0.36739) many-atoms-fit: 1 n-atoms: 8] score-trial 298 [ligand-score: #-1 at-score: 2.43675 r-state: [0] (atom-score: 0.30459) many-atoms-fit: 1 n-atoms: 8] score-trial 299 [ligand-score: #-1 at-score: 0.76351 r-state: [0] (atom-score: 0.09544) many-atoms-fit: 1 n-atoms: 8] score-trial 300 [ligand-score: #-1 at-score: -0.47852 r-state: [0] (atom-score: -0.05981) many-atoms-fit: 1 n-atoms: 8] score-trial 301 [ligand-score: #-1 at-score: 0.07834 r-state: [0] (atom-score: 0.00979) many-atoms-fit: 1 n-atoms: 8] score-trial 302 [ligand-score: #-1 at-score: 5.37912 r-state: [0] (atom-score: 0.67239) many-atoms-fit: 1 n-atoms: 8] score-trial 303 [ligand-score: #-1 at-score: -0.55618 r-state: [0] (atom-score: -0.06952) many-atoms-fit: 1 n-atoms: 8] score-trial 304 [ligand-score: #-1 at-score: 1.33359 r-state: [0] (atom-score: 0.16670) many-atoms-fit: 1 n-atoms: 8] score-trial 305 [ligand-score: #-1 at-score: 0.39209 r-state: [0] (atom-score: 0.04901) many-atoms-fit: 1 n-atoms: 8] score-trial 306 [ligand-score: #-1 at-score: 1.62159 r-state: [0] (atom-score: 0.20270) many-atoms-fit: 1 n-atoms: 8] score-trial 307 [ligand-score: #-1 at-score: -2.90044 r-state: [0] (atom-score: -0.36256) many-atoms-fit: 1 n-atoms: 8] score-trial 308 [ligand-score: #-1 at-score: 8.11559 r-state: [0] (atom-score: 1.01445) many-atoms-fit: 1 n-atoms: 8] score-trial 309 [ligand-score: #-1 at-score: 5.60887 r-state: [0] (atom-score: 0.70111) many-atoms-fit: 1 n-atoms: 8] score-trial 310 [ligand-score: #-1 at-score: 5.18354 r-state: [0] (atom-score: 0.64794) many-atoms-fit: 1 n-atoms: 8] score-trial 311 [ligand-score: #-1 at-score: 3.01210 r-state: [0] (atom-score: 0.37651) many-atoms-fit: 1 n-atoms: 8] score-trial 312 [ligand-score: #-1 at-score: 4.92696 r-state: [0] (atom-score: 0.61587) many-atoms-fit: 1 n-atoms: 8] score-trial 313 [ligand-score: #-1 at-score: -0.23730 r-state: [0] (atom-score: -0.02966) many-atoms-fit: 1 n-atoms: 8] score-trial 314 [ligand-score: #-1 at-score: 1.42898 r-state: [0] (atom-score: 0.17862) many-atoms-fit: 1 n-atoms: 8] score-trial 315 [ligand-score: #-1 at-score: -1.36799 r-state: [0] (atom-score: -0.17100) many-atoms-fit: 1 n-atoms: 8] score-trial 316 [ligand-score: #-1 at-score: -3.57700 r-state: [0] (atom-score: -0.44712) many-atoms-fit: 1 n-atoms: 8] score-trial 317 [ligand-score: #-1 at-score: 0.75540 r-state: [0] (atom-score: 0.09442) many-atoms-fit: 1 n-atoms: 8] score-trial 318 [ligand-score: #-1 at-score: -3.47351 r-state: [0] (atom-score: -0.43419) many-atoms-fit: 1 n-atoms: 8] score-trial 319 [ligand-score: #-1 at-score: 0.11116 r-state: [0] (atom-score: 0.01390) many-atoms-fit: 1 n-atoms: 8] score-trial 320 [ligand-score: #-1 at-score: -1.60376 r-state: [0] (atom-score: -0.20047) many-atoms-fit: 1 n-atoms: 8] score-trial 321 [ligand-score: #-1 at-score: 4.84036 r-state: [0] (atom-score: 0.60505) many-atoms-fit: 1 n-atoms: 8] score-trial 322 [ligand-score: #-1 at-score: 3.20402 r-state: [0] (atom-score: 0.40050) many-atoms-fit: 1 n-atoms: 8] score-trial 323 [ligand-score: #-1 at-score: -1.46307 r-state: [0] (atom-score: -0.18288) many-atoms-fit: 1 n-atoms: 8] score-trial 324 [ligand-score: #-1 at-score: 1.37725 r-state: [0] (atom-score: 0.17216) many-atoms-fit: 1 n-atoms: 8] score-trial 325 [ligand-score: #-1 at-score: 0.55759 r-state: [0] (atom-score: 0.06970) many-atoms-fit: 1 n-atoms: 8] score-trial 326 [ligand-score: #-1 at-score: 4.39402 r-state: [0] (atom-score: 0.54925) many-atoms-fit: 1 n-atoms: 8] score-trial 327 [ligand-score: #-1 at-score: 2.93588 r-state: [0] (atom-score: 0.36698) many-atoms-fit: 1 n-atoms: 8] score-trial 328 [ligand-score: #-1 at-score: -0.68443 r-state: [0] (atom-score: -0.08555) many-atoms-fit: 1 n-atoms: 8] score-trial 329 [ligand-score: #-1 at-score: -1.51953 r-state: [0] (atom-score: -0.18994) many-atoms-fit: 1 n-atoms: 8] score-trial 330 [ligand-score: #-1 at-score: -2.01240 r-state: [0] (atom-score: -0.25155) many-atoms-fit: 1 n-atoms: 8] score-trial 331 [ligand-score: #-1 at-score: -2.36244 r-state: [0] (atom-score: -0.29531) many-atoms-fit: 1 n-atoms: 8] score-trial 332 [ligand-score: #-1 at-score: -2.51741 r-state: [0] (atom-score: -0.31468) many-atoms-fit: 1 n-atoms: 8] score-trial 333 [ligand-score: #-1 at-score: 8.03558 r-state: [0] (atom-score: 1.00445) many-atoms-fit: 1 n-atoms: 8] score-trial 334 [ligand-score: #-1 at-score: -2.92007 r-state: [0] (atom-score: -0.36501) many-atoms-fit: 1 n-atoms: 8] score-trial 335 [ligand-score: #-1 at-score: -3.21378 r-state: [0] (atom-score: -0.40172) many-atoms-fit: 1 n-atoms: 8] score-trial 336 [ligand-score: #-1 at-score: -0.65072 r-state: [0] (atom-score: -0.08134) many-atoms-fit: 1 n-atoms: 8] score-trial 337 [ligand-score: #-1 at-score: -0.09713 r-state: [0] (atom-score: -0.01214) many-atoms-fit: 1 n-atoms: 8] score-trial 338 [ligand-score: #-1 at-score: -4.86061 r-state: [0] (atom-score: -0.60758) many-atoms-fit: 1 n-atoms: 8] score-trial 339 [ligand-score: #-1 at-score: -2.48618 r-state: [0] (atom-score: -0.31077) many-atoms-fit: 1 n-atoms: 8] score-trial 340 [ligand-score: #-1 at-score: -2.39161 r-state: [0] (atom-score: -0.29895) many-atoms-fit: 1 n-atoms: 8] score-trial 341 [ligand-score: #-1 at-score: 6.07738 r-state: [0] (atom-score: 0.75967) many-atoms-fit: 1 n-atoms: 8] score-trial 342 [ligand-score: #-1 at-score: 4.21678 r-state: [0] (atom-score: 0.52710) many-atoms-fit: 1 n-atoms: 8] score-trial 343 [ligand-score: #-1 at-score: -0.04695 r-state: [0] (atom-score: -0.00587) many-atoms-fit: 1 n-atoms: 8] score-trial 344 [ligand-score: #-1 at-score: -2.68321 r-state: [0] (atom-score: -0.33540) many-atoms-fit: 1 n-atoms: 8] score-trial 345 [ligand-score: #-1 at-score: 4.06523 r-state: [0] (atom-score: 0.50815) many-atoms-fit: 1 n-atoms: 8] score-trial 346 [ligand-score: #-1 at-score: -2.33529 r-state: [0] (atom-score: -0.29191) many-atoms-fit: 1 n-atoms: 8] score-trial 347 [ligand-score: #-1 at-score: -2.91825 r-state: [0] (atom-score: -0.36478) many-atoms-fit: 1 n-atoms: 8] score-trial 348 [ligand-score: #-1 at-score: -0.67671 r-state: [0] (atom-score: -0.08459) many-atoms-fit: 1 n-atoms: 8] score-trial 349 [ligand-score: #-1 at-score: 2.51144 r-state: [0] (atom-score: 0.31393) many-atoms-fit: 1 n-atoms: 8] score-trial 350 [ligand-score: #-1 at-score: -2.72423 r-state: [0] (atom-score: -0.34053) many-atoms-fit: 1 n-atoms: 8] score-trial 351 [ligand-score: #-1 at-score: 0.06119 r-state: [0] (atom-score: 0.00765) many-atoms-fit: 1 n-atoms: 8] score-trial 352 [ligand-score: #-1 at-score: -2.40093 r-state: [0] (atom-score: -0.30012) many-atoms-fit: 1 n-atoms: 8] score-trial 353 [ligand-score: #-1 at-score: -1.05416 r-state: [0] (atom-score: -0.13177) many-atoms-fit: 1 n-atoms: 8] score-trial 354 [ligand-score: #-1 at-score: -1.78955 r-state: [0] (atom-score: -0.22369) many-atoms-fit: 1 n-atoms: 8] score-trial 355 [ligand-score: #-1 at-score: -2.25475 r-state: [0] (atom-score: -0.28184) many-atoms-fit: 1 n-atoms: 8] score-trial 356 [ligand-score: #-1 at-score: -1.52556 r-state: [0] (atom-score: -0.19070) many-atoms-fit: 1 n-atoms: 8] score-trial 357 [ligand-score: #-1 at-score: 3.28766 r-state: [0] (atom-score: 0.41096) many-atoms-fit: 1 n-atoms: 8] score-trial 358 [ligand-score: #-1 at-score: 1.00091 r-state: [0] (atom-score: 0.12511) many-atoms-fit: 1 n-atoms: 8] score-trial 359 [ligand-score: #-1 at-score: -2.03150 r-state: [0] (atom-score: -0.25394) many-atoms-fit: 1 n-atoms: 8] score-trial 360 [ligand-score: #-1 at-score: -1.87345 r-state: [0] (atom-score: -0.23418) many-atoms-fit: 1 n-atoms: 8] score-trial 361 [ligand-score: #-1 at-score: 1.90906 r-state: [0] (atom-score: 0.23863) many-atoms-fit: 1 n-atoms: 8] score-trial 362 [ligand-score: #-1 at-score: 2.87389 r-state: [0] (atom-score: 0.35924) many-atoms-fit: 1 n-atoms: 8] score-trial 363 [ligand-score: #-1 at-score: -0.92970 r-state: [0] (atom-score: -0.11621) many-atoms-fit: 1 n-atoms: 8] score-trial 364 [ligand-score: #-1 at-score: 3.91808 r-state: [0] (atom-score: 0.48976) many-atoms-fit: 1 n-atoms: 8] score-trial 365 [ligand-score: #-1 at-score: 3.24665 r-state: [0] (atom-score: 0.40583) many-atoms-fit: 1 n-atoms: 8] score-trial 366 [ligand-score: #-1 at-score: 2.24055 r-state: [0] (atom-score: 0.28007) many-atoms-fit: 1 n-atoms: 8] score-trial 367 [ligand-score: #-1 at-score: 1.97557 r-state: [0] (atom-score: 0.24695) many-atoms-fit: 1 n-atoms: 8] score-trial 368 [ligand-score: #-1 at-score: 3.44806 r-state: [0] (atom-score: 0.43101) many-atoms-fit: 1 n-atoms: 8] score-trial 369 [ligand-score: #-1 at-score: 1.55432 r-state: [0] (atom-score: 0.19429) many-atoms-fit: 1 n-atoms: 8] score-trial 370 [ligand-score: #-1 at-score: -0.12234 r-state: [0] (atom-score: -0.01529) many-atoms-fit: 1 n-atoms: 8] score-trial 371 [ligand-score: #-1 at-score: 1.53102 r-state: [0] (atom-score: 0.19138) many-atoms-fit: 1 n-atoms: 8] score-trial 372 [ligand-score: #-1 at-score: -1.65220 r-state: [0] (atom-score: -0.20653) many-atoms-fit: 1 n-atoms: 8] score-trial 373 [ligand-score: #-1 at-score: 1.85678 r-state: [0] (atom-score: 0.23210) many-atoms-fit: 1 n-atoms: 8] score-trial 374 [ligand-score: #-1 at-score: -0.77898 r-state: [0] (atom-score: -0.09737) many-atoms-fit: 1 n-atoms: 8] score-trial 375 [ligand-score: #-1 at-score: 1.75266 r-state: [0] (atom-score: 0.21908) many-atoms-fit: 1 n-atoms: 8] score-trial 376 [ligand-score: #-1 at-score: 1.92275 r-state: [0] (atom-score: 0.24034) many-atoms-fit: 1 n-atoms: 8] score-trial 377 [ligand-score: #-1 at-score: -2.41246 r-state: [0] (atom-score: -0.30156) many-atoms-fit: 1 n-atoms: 8] score-trial 378 [ligand-score: #-1 at-score: -2.09519 r-state: [0] (atom-score: -0.26190) many-atoms-fit: 1 n-atoms: 8] score-trial 379 [ligand-score: #-1 at-score: -0.41987 r-state: [0] (atom-score: -0.05248) many-atoms-fit: 1 n-atoms: 8] score-trial 380 [ligand-score: #-1 at-score: -0.57836 r-state: [0] (atom-score: -0.07230) many-atoms-fit: 1 n-atoms: 8] score-trial 381 [ligand-score: #-1 at-score: 1.29512 r-state: [0] (atom-score: 0.16189) many-atoms-fit: 1 n-atoms: 8] score-trial 382 [ligand-score: #-1 at-score: -0.98143 r-state: [0] (atom-score: -0.12268) many-atoms-fit: 1 n-atoms: 8] score-trial 383 [ligand-score: #-1 at-score: 3.91148 r-state: [0] (atom-score: 0.48893) many-atoms-fit: 1 n-atoms: 8] score-trial 384 [ligand-score: #-1 at-score: 1.88157 r-state: [0] (atom-score: 0.23520) many-atoms-fit: 1 n-atoms: 8] score-trial 385 [ligand-score: #-1 at-score: -0.68324 r-state: [0] (atom-score: -0.08540) many-atoms-fit: 1 n-atoms: 8] score-trial 386 [ligand-score: #-1 at-score: 1.15461 r-state: [0] (atom-score: 0.14433) many-atoms-fit: 1 n-atoms: 8] score-trial 387 [ligand-score: #-1 at-score: -2.59150 r-state: [0] (atom-score: -0.32394) many-atoms-fit: 1 n-atoms: 8] score-trial 388 [ligand-score: #-1 at-score: 0.81160 r-state: [0] (atom-score: 0.10145) many-atoms-fit: 1 n-atoms: 8] score-trial 389 [ligand-score: #-1 at-score: -1.03826 r-state: [0] (atom-score: -0.12978) many-atoms-fit: 1 n-atoms: 8] score-trial 390 [ligand-score: #-1 at-score: 2.00218 r-state: [0] (atom-score: 0.25027) many-atoms-fit: 1 n-atoms: 8] score-trial 391 [ligand-score: #-1 at-score: 1.74467 r-state: [0] (atom-score: 0.21808) many-atoms-fit: 1 n-atoms: 8] score-trial 392 [ligand-score: #-1 at-score: -1.29799 r-state: [0] (atom-score: -0.16225) many-atoms-fit: 1 n-atoms: 8] score-trial 393 [ligand-score: #-1 at-score: 1.51600 r-state: [0] (atom-score: 0.18950) many-atoms-fit: 1 n-atoms: 8] score-trial 394 [ligand-score: #-1 at-score: 0.64929 r-state: [0] (atom-score: 0.08116) many-atoms-fit: 1 n-atoms: 8] score-trial 395 [ligand-score: #-1 at-score: -0.95931 r-state: [0] (atom-score: -0.11991) many-atoms-fit: 1 n-atoms: 8] score-trial 396 [ligand-score: #-1 at-score: -0.58593 r-state: [0] (atom-score: -0.07324) many-atoms-fit: 1 n-atoms: 8] score-trial 397 [ligand-score: #-1 at-score: 1.14022 r-state: [0] (atom-score: 0.14253) many-atoms-fit: 1 n-atoms: 8] score-trial 398 [ligand-score: #-1 at-score: -2.83927 r-state: [0] (atom-score: -0.35491) many-atoms-fit: 1 n-atoms: 8] score-trial 399 [ligand-score: #-1 at-score: -4.08462 r-state: [0] (atom-score: -0.51058) many-atoms-fit: 1 n-atoms: 8] score-trial 400 [ligand-score: #-1 at-score: -3.19190 r-state: [0] (atom-score: -0.39899) many-atoms-fit: 1 n-atoms: 8] score-trial 401 [ligand-score: #-1 at-score: -0.24867 r-state: [0] (atom-score: -0.03108) many-atoms-fit: 1 n-atoms: 8] score-trial 402 [ligand-score: #-1 at-score: 3.32527 r-state: [0] (atom-score: 0.41566) many-atoms-fit: 1 n-atoms: 8] score-trial 403 [ligand-score: #-1 at-score: -3.27755 r-state: [0] (atom-score: -0.40969) many-atoms-fit: 1 n-atoms: 8] score-trial 404 [ligand-score: #-1 at-score: -0.93282 r-state: [0] (atom-score: -0.11660) many-atoms-fit: 1 n-atoms: 8] score-trial 405 [ligand-score: #-1 at-score: -1.55409 r-state: [0] (atom-score: -0.19426) many-atoms-fit: 1 n-atoms: 8] score-trial 406 [ligand-score: #-1 at-score: 1.35943 r-state: [0] (atom-score: 0.16993) many-atoms-fit: 1 n-atoms: 8] score-trial 407 [ligand-score: #-1 at-score: -3.40187 r-state: [0] (atom-score: -0.42523) many-atoms-fit: 1 n-atoms: 8] score-trial 408 [ligand-score: #-1 at-score: 1.91847 r-state: [0] (atom-score: 0.23981) many-atoms-fit: 1 n-atoms: 8] score-trial 409 [ligand-score: #-1 at-score: -3.28235 r-state: [0] (atom-score: -0.41029) many-atoms-fit: 1 n-atoms: 8] score-trial 410 [ligand-score: #-1 at-score: -1.91931 r-state: [0] (atom-score: -0.23991) many-atoms-fit: 1 n-atoms: 8] score-trial 411 [ligand-score: #-1 at-score: -1.50923 r-state: [0] (atom-score: -0.18865) many-atoms-fit: 1 n-atoms: 8] score-trial 412 [ligand-score: #-1 at-score: 1.22191 r-state: [0] (atom-score: 0.15274) many-atoms-fit: 1 n-atoms: 8] score-trial 413 [ligand-score: #-1 at-score: -1.41370 r-state: [0] (atom-score: -0.17671) many-atoms-fit: 1 n-atoms: 8] score-trial 414 [ligand-score: #-1 at-score: -0.12764 r-state: [0] (atom-score: -0.01595) many-atoms-fit: 1 n-atoms: 8] score-trial 415 [ligand-score: #-1 at-score: 3.87707 r-state: [0] (atom-score: 0.48463) many-atoms-fit: 1 n-atoms: 8] score-trial 416 [ligand-score: #-1 at-score: 2.91299 r-state: [0] (atom-score: 0.36412) many-atoms-fit: 1 n-atoms: 8] score-trial 417 [ligand-score: #-1 at-score: 0.82301 r-state: [0] (atom-score: 0.10288) many-atoms-fit: 1 n-atoms: 8] score-trial 418 [ligand-score: #-1 at-score: 5.84180 r-state: [0] (atom-score: 0.73022) many-atoms-fit: 1 n-atoms: 8] score-trial 419 [ligand-score: #-1 at-score: -2.78951 r-state: [0] (atom-score: -0.34869) many-atoms-fit: 1 n-atoms: 8] score-trial 420 [ligand-score: #-1 at-score: 6.12795 r-state: [0] (atom-score: 0.76599) many-atoms-fit: 1 n-atoms: 8] score-trial 421 [ligand-score: #-1 at-score: -3.18493 r-state: [0] (atom-score: -0.39812) many-atoms-fit: 1 n-atoms: 8] score-trial 422 [ligand-score: #-1 at-score: -2.22187 r-state: [0] (atom-score: -0.27773) many-atoms-fit: 1 n-atoms: 8] score-trial 423 [ligand-score: #-1 at-score: -2.37804 r-state: [0] (atom-score: -0.29726) many-atoms-fit: 1 n-atoms: 8] score-trial 424 [ligand-score: #-1 at-score: -4.09246 r-state: [0] (atom-score: -0.51156) many-atoms-fit: 1 n-atoms: 8] score-trial 425 [ligand-score: #-1 at-score: -0.66032 r-state: [0] (atom-score: -0.08254) many-atoms-fit: 1 n-atoms: 8] score-trial 426 [ligand-score: #-1 at-score: -0.91495 r-state: [0] (atom-score: -0.11437) many-atoms-fit: 1 n-atoms: 8] score-trial 427 [ligand-score: #-1 at-score: 4.44060 r-state: [0] (atom-score: 0.55508) many-atoms-fit: 1 n-atoms: 8] score-trial 428 [ligand-score: #-1 at-score: -1.60656 r-state: [0] (atom-score: -0.20082) many-atoms-fit: 1 n-atoms: 8] score-trial 429 [ligand-score: #-1 at-score: -3.02605 r-state: [0] (atom-score: -0.37826) many-atoms-fit: 1 n-atoms: 8] score-trial 430 [ligand-score: #-1 at-score: -0.39164 r-state: [0] (atom-score: -0.04896) many-atoms-fit: 1 n-atoms: 8] score-trial 431 [ligand-score: #-1 at-score: -0.27063 r-state: [0] (atom-score: -0.03383) many-atoms-fit: 1 n-atoms: 8] score-trial 432 [ligand-score: #-1 at-score: -1.95876 r-state: [0] (atom-score: -0.24485) many-atoms-fit: 1 n-atoms: 8] score-trial 433 [ligand-score: #-1 at-score: -1.26336 r-state: [0] (atom-score: -0.15792) many-atoms-fit: 1 n-atoms: 8] score-trial 434 [ligand-score: #-1 at-score: -0.03502 r-state: [0] (atom-score: -0.00438) many-atoms-fit: 1 n-atoms: 8] score-trial 435 [ligand-score: #-1 at-score: -2.47504 r-state: [0] (atom-score: -0.30938) many-atoms-fit: 1 n-atoms: 8] score-trial 436 [ligand-score: #-1 at-score: -2.83622 r-state: [0] (atom-score: -0.35453) many-atoms-fit: 1 n-atoms: 8] score-trial 437 [ligand-score: #-1 at-score: -0.70651 r-state: [0] (atom-score: -0.08831) many-atoms-fit: 1 n-atoms: 8] score-trial 438 [ligand-score: #-1 at-score: -1.31437 r-state: [0] (atom-score: -0.16430) many-atoms-fit: 1 n-atoms: 8] score-trial 439 [ligand-score: #-1 at-score: -2.05017 r-state: [0] (atom-score: -0.25627) many-atoms-fit: 1 n-atoms: 8] score-trial 440 [ligand-score: #-1 at-score: 2.38120 r-state: [0] (atom-score: 0.29765) many-atoms-fit: 1 n-atoms: 8] score-trial 441 [ligand-score: #-1 at-score: -2.74533 r-state: [0] (atom-score: -0.34317) many-atoms-fit: 1 n-atoms: 8] score-trial 442 [ligand-score: #-1 at-score: -0.78308 r-state: [0] (atom-score: -0.09788) many-atoms-fit: 1 n-atoms: 8] score-trial 443 [ligand-score: #-1 at-score: -0.93261 r-state: [0] (atom-score: -0.11658) many-atoms-fit: 1 n-atoms: 8] score-trial 444 [ligand-score: #-1 at-score: 2.60892 r-state: [0] (atom-score: 0.32611) many-atoms-fit: 1 n-atoms: 8] score-trial 445 [ligand-score: #-1 at-score: -3.62966 r-state: [0] (atom-score: -0.45371) many-atoms-fit: 1 n-atoms: 8] score-trial 446 [ligand-score: #-1 at-score: -0.29097 r-state: [0] (atom-score: -0.03637) many-atoms-fit: 1 n-atoms: 8] score-trial 447 [ligand-score: #-1 at-score: -4.19577 r-state: [0] (atom-score: -0.52447) many-atoms-fit: 1 n-atoms: 8] score-trial 448 [ligand-score: #-1 at-score: 4.14984 r-state: [0] (atom-score: 0.51873) many-atoms-fit: 1 n-atoms: 8] score-trial 449 [ligand-score: #-1 at-score: -1.88020 r-state: [0] (atom-score: -0.23503) many-atoms-fit: 1 n-atoms: 8] score-trial 450 [ligand-score: #-1 at-score: 5.86474 r-state: [0] (atom-score: 0.73309) many-atoms-fit: 1 n-atoms: 8] score-trial 451 [ligand-score: #-1 at-score: 1.52199 r-state: [0] (atom-score: 0.19025) many-atoms-fit: 1 n-atoms: 8] score-trial 452 [ligand-score: #-1 at-score: -2.05704 r-state: [0] (atom-score: -0.25713) many-atoms-fit: 1 n-atoms: 8] score-trial 453 [ligand-score: #-1 at-score: 1.80921 r-state: [0] (atom-score: 0.22615) many-atoms-fit: 1 n-atoms: 8] score-trial 454 [ligand-score: #-1 at-score: 2.91908 r-state: [0] (atom-score: 0.36489) many-atoms-fit: 1 n-atoms: 8] score-trial 455 [ligand-score: #-1 at-score: -0.53834 r-state: [0] (atom-score: -0.06729) many-atoms-fit: 1 n-atoms: 8] score-trial 456 [ligand-score: #-1 at-score: -1.60382 r-state: [0] (atom-score: -0.20048) many-atoms-fit: 1 n-atoms: 8] score-trial 457 [ligand-score: #-1 at-score: -3.04081 r-state: [0] (atom-score: -0.38010) many-atoms-fit: 1 n-atoms: 8] score-trial 458 [ligand-score: #-1 at-score: 0.54756 r-state: [0] (atom-score: 0.06845) many-atoms-fit: 1 n-atoms: 8] score-trial 459 [ligand-score: #-1 at-score: 2.48111 r-state: [0] (atom-score: 0.31014) many-atoms-fit: 1 n-atoms: 8] score-trial 460 [ligand-score: #-1 at-score: 1.10436 r-state: [0] (atom-score: 0.13805) many-atoms-fit: 1 n-atoms: 8] score-trial 461 [ligand-score: #-1 at-score: -4.07602 r-state: [0] (atom-score: -0.50950) many-atoms-fit: 1 n-atoms: 8] score-trial 462 [ligand-score: #-1 at-score: 3.15854 r-state: [0] (atom-score: 0.39482) many-atoms-fit: 1 n-atoms: 8] score-trial 463 [ligand-score: #-1 at-score: 3.61138 r-state: [0] (atom-score: 0.45142) many-atoms-fit: 1 n-atoms: 8] score-trial 464 [ligand-score: #-1 at-score: 0.50657 r-state: [0] (atom-score: 0.06332) many-atoms-fit: 1 n-atoms: 8] score-trial 465 [ligand-score: #-1 at-score: -2.70420 r-state: [0] (atom-score: -0.33803) many-atoms-fit: 1 n-atoms: 8] score-trial 466 [ligand-score: #-1 at-score: 0.88501 r-state: [0] (atom-score: 0.11063) many-atoms-fit: 1 n-atoms: 8] score-trial 467 [ligand-score: #-1 at-score: -4.23327 r-state: [0] (atom-score: -0.52916) many-atoms-fit: 1 n-atoms: 8] score-trial 468 [ligand-score: #-1 at-score: -2.43627 r-state: [0] (atom-score: -0.30453) many-atoms-fit: 1 n-atoms: 8] score-trial 469 [ligand-score: #-1 at-score: 2.97010 r-state: [0] (atom-score: 0.37126) many-atoms-fit: 1 n-atoms: 8] score-trial 470 [ligand-score: #-1 at-score: -2.72149 r-state: [0] (atom-score: -0.34019) many-atoms-fit: 1 n-atoms: 8] score-trial 471 [ligand-score: #-1 at-score: -1.50936 r-state: [0] (atom-score: -0.18867) many-atoms-fit: 1 n-atoms: 8] score-trial 472 [ligand-score: #-1 at-score: -0.68697 r-state: [0] (atom-score: -0.08587) many-atoms-fit: 1 n-atoms: 8] score-trial 473 [ligand-score: #-1 at-score: -3.51345 r-state: [0] (atom-score: -0.43918) many-atoms-fit: 1 n-atoms: 8] score-trial 474 [ligand-score: #-1 at-score: 1.73746 r-state: [0] (atom-score: 0.21718) many-atoms-fit: 1 n-atoms: 8] score-trial 475 [ligand-score: #-1 at-score: 1.47142 r-state: [0] (atom-score: 0.18393) many-atoms-fit: 1 n-atoms: 8] score-trial 476 [ligand-score: #-1 at-score: -2.18560 r-state: [0] (atom-score: -0.27320) many-atoms-fit: 1 n-atoms: 8] score-trial 477 [ligand-score: #-1 at-score: -1.26422 r-state: [0] (atom-score: -0.15803) many-atoms-fit: 1 n-atoms: 8] score-trial 478 [ligand-score: #-1 at-score: -1.29512 r-state: [0] (atom-score: -0.16189) many-atoms-fit: 1 n-atoms: 8] score-trial 479 [ligand-score: #-1 at-score: -4.37401 r-state: [0] (atom-score: -0.54675) many-atoms-fit: 1 n-atoms: 8] score-trial 480 [ligand-score: #-1 at-score: -2.15596 r-state: [0] (atom-score: -0.26949) many-atoms-fit: 1 n-atoms: 8] score-trial 481 [ligand-score: #-1 at-score: -1.12483 r-state: [0] (atom-score: -0.14060) many-atoms-fit: 1 n-atoms: 8] score-trial 482 [ligand-score: #-1 at-score: -2.41871 r-state: [0] (atom-score: -0.30234) many-atoms-fit: 1 n-atoms: 8] score-trial 483 [ligand-score: #-1 at-score: 3.02615 r-state: [0] (atom-score: 0.37827) many-atoms-fit: 1 n-atoms: 8] score-trial 484 [ligand-score: #-1 at-score: 4.26918 r-state: [0] (atom-score: 0.53365) many-atoms-fit: 1 n-atoms: 8] score-trial 485 [ligand-score: #-1 at-score: 2.64721 r-state: [0] (atom-score: 0.33090) many-atoms-fit: 1 n-atoms: 8] score-trial 486 [ligand-score: #-1 at-score: -0.11898 r-state: [0] (atom-score: -0.01487) many-atoms-fit: 1 n-atoms: 8] score-trial 487 [ligand-score: #-1 at-score: -3.83096 r-state: [0] (atom-score: -0.47887) many-atoms-fit: 1 n-atoms: 8] score-trial 488 [ligand-score: #-1 at-score: 1.01954 r-state: [0] (atom-score: 0.12744) many-atoms-fit: 1 n-atoms: 8] score-trial 489 [ligand-score: #-1 at-score: 3.79105 r-state: [0] (atom-score: 0.47388) many-atoms-fit: 1 n-atoms: 8] score-trial 490 [ligand-score: #-1 at-score: -1.35508 r-state: [0] (atom-score: -0.16939) many-atoms-fit: 1 n-atoms: 8] score-trial 491 [ligand-score: #-1 at-score: -0.07765 r-state: [0] (atom-score: -0.00971) many-atoms-fit: 1 n-atoms: 8] score-trial 492 [ligand-score: #-1 at-score: 2.02488 r-state: [0] (atom-score: 0.25311) many-atoms-fit: 1 n-atoms: 8] score-trial 493 [ligand-score: #-1 at-score: -1.01005 r-state: [0] (atom-score: -0.12626) many-atoms-fit: 1 n-atoms: 8] score-trial 494 [ligand-score: #-1 at-score: -0.82503 r-state: [0] (atom-score: -0.10313) many-atoms-fit: 1 n-atoms: 8] score-trial 495 [ligand-score: #-1 at-score: 0.70737 r-state: [0] (atom-score: 0.08842) many-atoms-fit: 1 n-atoms: 8] score-trial 496 [ligand-score: #-1 at-score: -0.67269 r-state: [0] (atom-score: -0.08409) many-atoms-fit: 1 n-atoms: 8] score-trial 497 [ligand-score: #-1 at-score: 3.60029 r-state: [0] (atom-score: 0.45004) many-atoms-fit: 1 n-atoms: 8] score-trial 498 [ligand-score: #-1 at-score: -3.23273 r-state: [0] (atom-score: -0.40409) many-atoms-fit: 1 n-atoms: 8] score-trial 499 [ligand-score: #-1 at-score: 0.85227 r-state: [0] (atom-score: 0.10653) many-atoms-fit: 1 n-atoms: 8] score-trial 500 [ligand-score: #-1 at-score: 0.34789 r-state: [0] (atom-score: 0.04349) many-atoms-fit: 1 n-atoms: 8] score-trial 501 [ligand-score: #-1 at-score: -2.37577 r-state: [0] (atom-score: -0.29697) many-atoms-fit: 1 n-atoms: 8] score-trial 502 [ligand-score: #-1 at-score: 1.62992 r-state: [0] (atom-score: 0.20374) many-atoms-fit: 1 n-atoms: 8] score-trial 503 [ligand-score: #-1 at-score: 0.83276 r-state: [0] (atom-score: 0.10410) many-atoms-fit: 1 n-atoms: 8] score-trial 504 [ligand-score: #-1 at-score: -3.00359 r-state: [0] (atom-score: -0.37545) many-atoms-fit: 1 n-atoms: 8] score-trial 505 [ligand-score: #-1 at-score: -1.22879 r-state: [0] (atom-score: -0.15360) many-atoms-fit: 1 n-atoms: 8] score-trial 506 [ligand-score: #-1 at-score: 3.34998 r-state: [0] (atom-score: 0.41875) many-atoms-fit: 1 n-atoms: 8] score-trial 507 [ligand-score: #-1 at-score: -1.75546 r-state: [0] (atom-score: -0.21943) many-atoms-fit: 1 n-atoms: 8] score-trial 508 [ligand-score: #-1 at-score: -3.12331 r-state: [0] (atom-score: -0.39041) many-atoms-fit: 1 n-atoms: 8] score-trial 509 [ligand-score: #-1 at-score: 2.53278 r-state: [0] (atom-score: 0.31660) many-atoms-fit: 1 n-atoms: 8] score-trial 510 [ligand-score: #-1 at-score: 0.82662 r-state: [0] (atom-score: 0.10333) many-atoms-fit: 1 n-atoms: 8] score-trial 511 [ligand-score: #-1 at-score: -1.22443 r-state: [0] (atom-score: -0.15305) many-atoms-fit: 1 n-atoms: 8] score-trial 512 [ligand-score: #-1 at-score: -2.93288 r-state: [0] (atom-score: -0.36661) many-atoms-fit: 1 n-atoms: 8] score-trial 513 [ligand-score: #-1 at-score: 2.95290 r-state: [0] (atom-score: 0.36911) many-atoms-fit: 1 n-atoms: 8] score-trial 514 [ligand-score: #-1 at-score: -0.75439 r-state: [0] (atom-score: -0.09430) many-atoms-fit: 1 n-atoms: 8] score-trial 515 [ligand-score: #-1 at-score: -0.18663 r-state: [0] (atom-score: -0.02333) many-atoms-fit: 1 n-atoms: 8] score-trial 516 [ligand-score: #-1 at-score: 3.93307 r-state: [0] (atom-score: 0.49163) many-atoms-fit: 1 n-atoms: 8] score-trial 517 [ligand-score: #-1 at-score: -2.62581 r-state: [0] (atom-score: -0.32823) many-atoms-fit: 1 n-atoms: 8] score-trial 518 [ligand-score: #-1 at-score: 1.79019 r-state: [0] (atom-score: 0.22377) many-atoms-fit: 1 n-atoms: 8] score-trial 519 [ligand-score: #-1 at-score: 4.00831 r-state: [0] (atom-score: 0.50104) many-atoms-fit: 1 n-atoms: 8] score-trial 520 [ligand-score: #-1 at-score: -1.22540 r-state: [0] (atom-score: -0.15317) many-atoms-fit: 1 n-atoms: 8] score-trial 521 [ligand-score: #-1 at-score: 3.48713 r-state: [0] (atom-score: 0.43589) many-atoms-fit: 1 n-atoms: 8] score-trial 522 [ligand-score: #-1 at-score: 2.88188 r-state: [0] (atom-score: 0.36023) many-atoms-fit: 1 n-atoms: 8] score-trial 523 [ligand-score: #-1 at-score: -0.79683 r-state: [0] (atom-score: -0.09960) many-atoms-fit: 1 n-atoms: 8] score-trial 524 [ligand-score: #-1 at-score: 2.41481 r-state: [0] (atom-score: 0.30185) many-atoms-fit: 1 n-atoms: 8] score-trial 525 [ligand-score: #-1 at-score: -2.27480 r-state: [0] (atom-score: -0.28435) many-atoms-fit: 1 n-atoms: 8] score-trial 526 [ligand-score: #-1 at-score: -1.28754 r-state: [0] (atom-score: -0.16094) many-atoms-fit: 1 n-atoms: 8] score-trial 527 [ligand-score: #-1 at-score: -1.41327 r-state: [0] (atom-score: -0.17666) many-atoms-fit: 1 n-atoms: 8] score-trial 528 [ligand-score: #-1 at-score: -1.69526 r-state: [0] (atom-score: -0.21191) many-atoms-fit: 1 n-atoms: 8] score-trial 529 [ligand-score: #-1 at-score: -0.43988 r-state: [0] (atom-score: -0.05498) many-atoms-fit: 1 n-atoms: 8] score-trial 530 [ligand-score: #-1 at-score: -2.63104 r-state: [0] (atom-score: -0.32888) many-atoms-fit: 1 n-atoms: 8] score-trial 531 [ligand-score: #-1 at-score: -1.47077 r-state: [0] (atom-score: -0.18385) many-atoms-fit: 1 n-atoms: 8] score-trial 532 [ligand-score: #-1 at-score: -3.40529 r-state: [0] (atom-score: -0.42566) many-atoms-fit: 1 n-atoms: 8] score-trial 533 [ligand-score: #-1 at-score: -2.13616 r-state: [0] (atom-score: -0.26702) many-atoms-fit: 1 n-atoms: 8] score-trial 534 [ligand-score: #-1 at-score: -2.68238 r-state: [0] (atom-score: -0.33530) many-atoms-fit: 1 n-atoms: 8] score-trial 535 [ligand-score: #-1 at-score: 1.38914 r-state: [0] (atom-score: 0.17364) many-atoms-fit: 1 n-atoms: 8] score-trial 536 [ligand-score: #-1 at-score: 0.79564 r-state: [0] (atom-score: 0.09946) many-atoms-fit: 1 n-atoms: 8] score-trial 537 [ligand-score: #-1 at-score: -5.35681 r-state: [0] (atom-score: -0.66960) many-atoms-fit: 1 n-atoms: 8] score-trial 538 [ligand-score: #-1 at-score: -1.18357 r-state: [0] (atom-score: -0.14795) many-atoms-fit: 1 n-atoms: 8] score-trial 539 [ligand-score: #-1 at-score: 3.49274 r-state: [0] (atom-score: 0.43659) many-atoms-fit: 1 n-atoms: 8] score-trial 540 [ligand-score: #-1 at-score: 3.11851 r-state: [0] (atom-score: 0.38981) many-atoms-fit: 1 n-atoms: 8] score-trial 541 [ligand-score: #-1 at-score: -0.84599 r-state: [0] (atom-score: -0.10575) many-atoms-fit: 1 n-atoms: 8] score-trial 542 [ligand-score: #-1 at-score: -1.51390 r-state: [0] (atom-score: -0.18924) many-atoms-fit: 1 n-atoms: 8] score-trial 543 [ligand-score: #-1 at-score: 1.63853 r-state: [0] (atom-score: 0.20482) many-atoms-fit: 1 n-atoms: 8] score-trial 544 [ligand-score: #-1 at-score: 1.07610 r-state: [0] (atom-score: 0.13451) many-atoms-fit: 1 n-atoms: 8] score-trial 545 [ligand-score: #-1 at-score: -2.31307 r-state: [0] (atom-score: -0.28913) many-atoms-fit: 1 n-atoms: 8] score-trial 546 [ligand-score: #-1 at-score: 2.94931 r-state: [0] (atom-score: 0.36866) many-atoms-fit: 1 n-atoms: 8] score-trial 547 [ligand-score: #-1 at-score: 0.92038 r-state: [0] (atom-score: 0.11505) many-atoms-fit: 1 n-atoms: 8] score-trial 548 [ligand-score: #-1 at-score: -2.96493 r-state: [0] (atom-score: -0.37062) many-atoms-fit: 1 n-atoms: 8] score-trial 549 [ligand-score: #-1 at-score: -0.53485 r-state: [0] (atom-score: -0.06686) many-atoms-fit: 1 n-atoms: 8] score-trial 550 [ligand-score: #-1 at-score: -1.42268 r-state: [0] (atom-score: -0.17783) many-atoms-fit: 1 n-atoms: 8] score-trial 551 [ligand-score: #-1 at-score: 1.74405 r-state: [0] (atom-score: 0.21801) many-atoms-fit: 1 n-atoms: 8] score-trial 552 [ligand-score: #-1 at-score: -2.72287 r-state: [0] (atom-score: -0.34036) many-atoms-fit: 1 n-atoms: 8] score-trial 553 [ligand-score: #-1 at-score: -4.03727 r-state: [0] (atom-score: -0.50466) many-atoms-fit: 1 n-atoms: 8] score-trial 554 [ligand-score: #-1 at-score: 2.96508 r-state: [0] (atom-score: 0.37064) many-atoms-fit: 1 n-atoms: 8] score-trial 555 [ligand-score: #-1 at-score: -3.38056 r-state: [0] (atom-score: -0.42257) many-atoms-fit: 1 n-atoms: 8] score-trial 556 [ligand-score: #-1 at-score: -3.22656 r-state: [0] (atom-score: -0.40332) many-atoms-fit: 1 n-atoms: 8] score-trial 557 [ligand-score: #-1 at-score: -3.11812 r-state: [0] (atom-score: -0.38977) many-atoms-fit: 1 n-atoms: 8] score-trial 558 [ligand-score: #-1 at-score: 2.15896 r-state: [0] (atom-score: 0.26987) many-atoms-fit: 1 n-atoms: 8] score-trial 559 [ligand-score: #-1 at-score: -0.12937 r-state: [0] (atom-score: -0.01617) many-atoms-fit: 1 n-atoms: 8] score-trial 560 [ligand-score: #-1 at-score: 2.51024 r-state: [0] (atom-score: 0.31378) many-atoms-fit: 1 n-atoms: 8] score-trial 561 [ligand-score: #-1 at-score: -1.86608 r-state: [0] (atom-score: -0.23326) many-atoms-fit: 1 n-atoms: 8] score-trial 562 [ligand-score: #-1 at-score: 1.70021 r-state: [0] (atom-score: 0.21253) many-atoms-fit: 1 n-atoms: 8] score-trial 563 [ligand-score: #-1 at-score: 4.39929 r-state: [0] (atom-score: 0.54991) many-atoms-fit: 1 n-atoms: 8] score-trial 564 [ligand-score: #-1 at-score: -1.40079 r-state: [0] (atom-score: -0.17510) many-atoms-fit: 1 n-atoms: 8] score-trial 565 [ligand-score: #-1 at-score: -3.19551 r-state: [0] (atom-score: -0.39944) many-atoms-fit: 1 n-atoms: 8] score-trial 566 [ligand-score: #-1 at-score: -2.39512 r-state: [0] (atom-score: -0.29939) many-atoms-fit: 1 n-atoms: 8] score-trial 567 [ligand-score: #-1 at-score: -2.91072 r-state: [0] (atom-score: -0.36384) many-atoms-fit: 1 n-atoms: 8] score-trial 568 [ligand-score: #-1 at-score: 0.15521 r-state: [0] (atom-score: 0.01940) many-atoms-fit: 1 n-atoms: 8] score-trial 569 [ligand-score: #-1 at-score: -1.51967 r-state: [0] (atom-score: -0.18996) many-atoms-fit: 1 n-atoms: 8] score-trial 570 [ligand-score: #-1 at-score: 2.38349 r-state: [0] (atom-score: 0.29794) many-atoms-fit: 1 n-atoms: 8] score-trial 571 [ligand-score: #-1 at-score: 1.67792 r-state: [0] (atom-score: 0.20974) many-atoms-fit: 1 n-atoms: 8] score-trial 572 [ligand-score: #-1 at-score: -0.86917 r-state: [0] (atom-score: -0.10865) many-atoms-fit: 1 n-atoms: 8] score-trial 573 [ligand-score: #-1 at-score: -3.45503 r-state: [0] (atom-score: -0.43188) many-atoms-fit: 1 n-atoms: 8] score-trial 574 [ligand-score: #-1 at-score: -0.31509 r-state: [0] (atom-score: -0.03939) many-atoms-fit: 1 n-atoms: 8] score-trial 575 [ligand-score: #-1 at-score: 1.50155 r-state: [0] (atom-score: 0.18769) many-atoms-fit: 1 n-atoms: 8] score-trial 576 [ligand-score: #-1 at-score: 0.42182 r-state: [0] (atom-score: 0.05273) many-atoms-fit: 1 n-atoms: 8] score-trial 577 [ligand-score: #-1 at-score: -2.06198 r-state: [0] (atom-score: -0.25775) many-atoms-fit: 1 n-atoms: 8] score-trial 578 [ligand-score: #-1 at-score: 3.23239 r-state: [0] (atom-score: 0.40405) many-atoms-fit: 1 n-atoms: 8] score-trial 579 [ligand-score: #-1 at-score: 3.49290 r-state: [0] (atom-score: 0.43661) many-atoms-fit: 1 n-atoms: 8] score-trial 580 [ligand-score: #-1 at-score: -3.37223 r-state: [0] (atom-score: -0.42153) many-atoms-fit: 1 n-atoms: 8] score-trial 581 [ligand-score: #-1 at-score: -2.62944 r-state: [0] (atom-score: -0.32868) many-atoms-fit: 1 n-atoms: 8] score-trial 582 [ligand-score: #-1 at-score: -2.02414 r-state: [0] (atom-score: -0.25302) many-atoms-fit: 1 n-atoms: 8] score-trial 583 [ligand-score: #-1 at-score: 2.25663 r-state: [0] (atom-score: 0.28208) many-atoms-fit: 1 n-atoms: 8] score-trial 584 [ligand-score: #-1 at-score: 4.63260 r-state: [0] (atom-score: 0.57908) many-atoms-fit: 1 n-atoms: 8] score-trial 585 [ligand-score: #-1 at-score: -2.34965 r-state: [0] (atom-score: -0.29371) many-atoms-fit: 1 n-atoms: 8] score-trial 586 [ligand-score: #-1 at-score: -1.47946 r-state: [0] (atom-score: -0.18493) many-atoms-fit: 1 n-atoms: 8] score-trial 587 [ligand-score: #-1 at-score: 1.73873 r-state: [0] (atom-score: 0.21734) many-atoms-fit: 1 n-atoms: 8] score-trial 588 [ligand-score: #-1 at-score: 1.99927 r-state: [0] (atom-score: 0.24991) many-atoms-fit: 1 n-atoms: 8] score-trial 589 [ligand-score: #-1 at-score: 1.53853 r-state: [0] (atom-score: 0.19232) many-atoms-fit: 1 n-atoms: 8] score-trial 590 [ligand-score: #-1 at-score: 4.01323 r-state: [0] (atom-score: 0.50165) many-atoms-fit: 1 n-atoms: 8] score-trial 591 [ligand-score: #-1 at-score: -2.24923 r-state: [0] (atom-score: -0.28115) many-atoms-fit: 1 n-atoms: 8] score-trial 592 [ligand-score: #-1 at-score: -2.32469 r-state: [0] (atom-score: -0.29059) many-atoms-fit: 1 n-atoms: 8] score-trial 593 [ligand-score: #-1 at-score: -1.73604 r-state: [0] (atom-score: -0.21701) many-atoms-fit: 1 n-atoms: 8] score-trial 594 [ligand-score: #-1 at-score: -2.15984 r-state: [0] (atom-score: -0.26998) many-atoms-fit: 1 n-atoms: 8] score-trial 595 [ligand-score: #-1 at-score: -1.60121 r-state: [0] (atom-score: -0.20015) many-atoms-fit: 1 n-atoms: 8] score-trial 596 [ligand-score: #-1 at-score: -2.51667 r-state: [0] (atom-score: -0.31458) many-atoms-fit: 1 n-atoms: 8] score-trial 597 [ligand-score: #-1 at-score: -2.48738 r-state: [0] (atom-score: -0.31092) many-atoms-fit: 1 n-atoms: 8] score-trial 598 [ligand-score: #-1 at-score: 0.52932 r-state: [0] (atom-score: 0.06616) many-atoms-fit: 1 n-atoms: 8] score-trial 599 [ligand-score: #-1 at-score: 2.24032 r-state: [0] (atom-score: 0.28004) many-atoms-fit: 1 n-atoms: 8] score-trial 600 [ligand-score: #-1 at-score: -3.82817 r-state: [0] (atom-score: -0.47852) many-atoms-fit: 1 n-atoms: 8] score-trial 601 [ligand-score: #-1 at-score: -3.71998 r-state: [0] (atom-score: -0.46500) many-atoms-fit: 1 n-atoms: 8] score-trial 602 [ligand-score: #-1 at-score: 2.15322 r-state: [0] (atom-score: 0.26915) many-atoms-fit: 1 n-atoms: 8] score-trial 603 [ligand-score: #-1 at-score: -1.39258 r-state: [0] (atom-score: -0.17407) many-atoms-fit: 1 n-atoms: 8] score-trial 604 [ligand-score: #-1 at-score: -2.19720 r-state: [0] (atom-score: -0.27465) many-atoms-fit: 1 n-atoms: 8] score-trial 605 [ligand-score: #-1 at-score: -2.79232 r-state: [0] (atom-score: -0.34904) many-atoms-fit: 1 n-atoms: 8] score-trial 606 [ligand-score: #-1 at-score: -2.62654 r-state: [0] (atom-score: -0.32832) many-atoms-fit: 1 n-atoms: 8] score-trial 607 [ligand-score: #-1 at-score: -3.05989 r-state: [0] (atom-score: -0.38249) many-atoms-fit: 1 n-atoms: 8] score-trial 608 [ligand-score: #-1 at-score: 1.90570 r-state: [0] (atom-score: 0.23821) many-atoms-fit: 1 n-atoms: 8] score-trial 609 [ligand-score: #-1 at-score: -2.12083 r-state: [0] (atom-score: -0.26510) many-atoms-fit: 1 n-atoms: 8] score-trial 610 [ligand-score: #-1 at-score: -3.74534 r-state: [0] (atom-score: -0.46817) many-atoms-fit: 1 n-atoms: 8] score-trial 611 [ligand-score: #-1 at-score: -1.07093 r-state: [0] (atom-score: -0.13387) many-atoms-fit: 1 n-atoms: 8] score-trial 612 [ligand-score: #-1 at-score: -2.43915 r-state: [0] (atom-score: -0.30489) many-atoms-fit: 1 n-atoms: 8] score-trial 613 [ligand-score: #-1 at-score: -1.79413 r-state: [0] (atom-score: -0.22427) many-atoms-fit: 1 n-atoms: 8] score-trial 614 [ligand-score: #-1 at-score: -2.71129 r-state: [0] (atom-score: -0.33891) many-atoms-fit: 1 n-atoms: 8] score-trial 615 [ligand-score: #-1 at-score: -3.66851 r-state: [0] (atom-score: -0.45856) many-atoms-fit: 1 n-atoms: 8] score-trial 616 [ligand-score: #-1 at-score: -2.64228 r-state: [0] (atom-score: -0.33028) many-atoms-fit: 1 n-atoms: 8] score-trial 617 [ligand-score: #-1 at-score: 0.38441 r-state: [0] (atom-score: 0.04805) many-atoms-fit: 1 n-atoms: 8] score-trial 618 [ligand-score: #-1 at-score: -2.61017 r-state: [0] (atom-score: -0.32627) many-atoms-fit: 1 n-atoms: 8] score-trial 619 [ligand-score: #-1 at-score: 2.32569 r-state: [0] (atom-score: 0.29071) many-atoms-fit: 1 n-atoms: 8] score-trial 620 [ligand-score: #-1 at-score: 2.83150 r-state: [0] (atom-score: 0.35394) many-atoms-fit: 1 n-atoms: 8] score-trial 621 [ligand-score: #-1 at-score: 0.54023 r-state: [0] (atom-score: 0.06753) many-atoms-fit: 1 n-atoms: 8] score-trial 622 [ligand-score: #-1 at-score: 3.81014 r-state: [0] (atom-score: 0.47627) many-atoms-fit: 1 n-atoms: 8] score-trial 623 [ligand-score: #-1 at-score: 0.30612 r-state: [0] (atom-score: 0.03826) many-atoms-fit: 1 n-atoms: 8] score-trial 624 [ligand-score: #-1 at-score: -2.43451 r-state: [0] (atom-score: -0.30431) many-atoms-fit: 1 n-atoms: 8] score-trial 625 [ligand-score: #-1 at-score: 2.83748 r-state: [0] (atom-score: 0.35469) many-atoms-fit: 1 n-atoms: 8] score-trial 626 [ligand-score: #-1 at-score: -4.39781 r-state: [0] (atom-score: -0.54973) many-atoms-fit: 1 n-atoms: 8] score-trial 627 [ligand-score: #-1 at-score: -0.59833 r-state: [0] (atom-score: -0.07479) many-atoms-fit: 1 n-atoms: 8] score-trial 628 [ligand-score: #-1 at-score: -3.17364 r-state: [0] (atom-score: -0.39671) many-atoms-fit: 1 n-atoms: 8] score-trial 629 [ligand-score: #-1 at-score: -0.99457 r-state: [0] (atom-score: -0.12432) many-atoms-fit: 1 n-atoms: 8] score-trial 630 [ligand-score: #-1 at-score: 2.51960 r-state: [0] (atom-score: 0.31495) many-atoms-fit: 1 n-atoms: 8] score-trial 631 [ligand-score: #-1 at-score: -1.90583 r-state: [0] (atom-score: -0.23823) many-atoms-fit: 1 n-atoms: 8] score-trial 632 [ligand-score: #-1 at-score: 0.13709 r-state: [0] (atom-score: 0.01714) many-atoms-fit: 1 n-atoms: 8] score-trial 633 [ligand-score: #-1 at-score: -2.65971 r-state: [0] (atom-score: -0.33246) many-atoms-fit: 1 n-atoms: 8] score-trial 634 [ligand-score: #-1 at-score: -3.30831 r-state: [0] (atom-score: -0.41354) many-atoms-fit: 1 n-atoms: 8] score-trial 635 [ligand-score: #-1 at-score: 2.98826 r-state: [0] (atom-score: 0.37353) many-atoms-fit: 1 n-atoms: 8] score-trial 636 [ligand-score: #-1 at-score: 0.62175 r-state: [0] (atom-score: 0.07772) many-atoms-fit: 1 n-atoms: 8] score-trial 637 [ligand-score: #-1 at-score: -0.91737 r-state: [0] (atom-score: -0.11467) many-atoms-fit: 1 n-atoms: 8] score-trial 638 [ligand-score: #-1 at-score: 4.90442 r-state: [0] (atom-score: 0.61305) many-atoms-fit: 1 n-atoms: 8] score-trial 639 [ligand-score: #-1 at-score: -3.07715 r-state: [0] (atom-score: -0.38464) many-atoms-fit: 1 n-atoms: 8] score-trial 640 [ligand-score: #-1 at-score: -2.81764 r-state: [0] (atom-score: -0.35220) many-atoms-fit: 1 n-atoms: 8] score-trial 641 [ligand-score: #-1 at-score: -1.67443 r-state: [0] (atom-score: -0.20930) many-atoms-fit: 1 n-atoms: 8] score-trial 642 [ligand-score: #-1 at-score: -1.07396 r-state: [0] (atom-score: -0.13424) many-atoms-fit: 1 n-atoms: 8] score-trial 643 [ligand-score: #-1 at-score: 2.27661 r-state: [0] (atom-score: 0.28458) many-atoms-fit: 1 n-atoms: 8] score-trial 644 [ligand-score: #-1 at-score: -3.10570 r-state: [0] (atom-score: -0.38821) many-atoms-fit: 1 n-atoms: 8] score-trial 645 [ligand-score: #-1 at-score: -3.17886 r-state: [0] (atom-score: -0.39736) many-atoms-fit: 1 n-atoms: 8] score-trial 646 [ligand-score: #-1 at-score: 2.56697 r-state: [0] (atom-score: 0.32087) many-atoms-fit: 1 n-atoms: 8] score-trial 647 [ligand-score: #-1 at-score: 1.67424 r-state: [0] (atom-score: 0.20928) many-atoms-fit: 1 n-atoms: 8] score-trial 648 [ligand-score: #-1 at-score: -1.20575 r-state: [0] (atom-score: -0.15072) many-atoms-fit: 1 n-atoms: 8] score-trial 649 [ligand-score: #-1 at-score: -2.76713 r-state: [0] (atom-score: -0.34589) many-atoms-fit: 1 n-atoms: 8] score-trial 650 [ligand-score: #-1 at-score: 3.04011 r-state: [0] (atom-score: 0.38001) many-atoms-fit: 1 n-atoms: 8] score-trial 651 [ligand-score: #-1 at-score: 2.79432 r-state: [0] (atom-score: 0.34929) many-atoms-fit: 1 n-atoms: 8] score-trial 652 [ligand-score: #-1 at-score: -2.37734 r-state: [0] (atom-score: -0.29717) many-atoms-fit: 1 n-atoms: 8] score-trial 653 [ligand-score: #-1 at-score: -0.56859 r-state: [0] (atom-score: -0.07107) many-atoms-fit: 1 n-atoms: 8] score-trial 654 [ligand-score: #-1 at-score: 0.24474 r-state: [0] (atom-score: 0.03059) many-atoms-fit: 1 n-atoms: 8] score-trial 655 [ligand-score: #-1 at-score: -2.40198 r-state: [0] (atom-score: -0.30025) many-atoms-fit: 1 n-atoms: 8] score-trial 656 [ligand-score: #-1 at-score: 2.65445 r-state: [0] (atom-score: 0.33181) many-atoms-fit: 1 n-atoms: 8] score-trial 657 [ligand-score: #-1 at-score: -2.24879 r-state: [0] (atom-score: -0.28110) many-atoms-fit: 1 n-atoms: 8] score-trial 658 [ligand-score: #-1 at-score: 2.13839 r-state: [0] (atom-score: 0.26730) many-atoms-fit: 1 n-atoms: 8] score-trial 659 [ligand-score: #-1 at-score: -2.53393 r-state: [0] (atom-score: -0.31674) many-atoms-fit: 1 n-atoms: 8] score-trial 660 [ligand-score: #-1 at-score: -1.84572 r-state: [0] (atom-score: -0.23072) many-atoms-fit: 1 n-atoms: 8] score-trial 661 [ligand-score: #-1 at-score: -2.47899 r-state: [0] (atom-score: -0.30987) many-atoms-fit: 1 n-atoms: 8] score-trial 662 [ligand-score: #-1 at-score: -2.68599 r-state: [0] (atom-score: -0.33575) many-atoms-fit: 1 n-atoms: 8] score-trial 663 [ligand-score: #-1 at-score: 3.88139 r-state: [0] (atom-score: 0.48517) many-atoms-fit: 1 n-atoms: 8] score-trial 664 [ligand-score: #-1 at-score: 1.00440 r-state: [0] (atom-score: 0.12555) many-atoms-fit: 1 n-atoms: 8] score-trial 665 [ligand-score: #-1 at-score: -2.10956 r-state: [0] (atom-score: -0.26369) many-atoms-fit: 1 n-atoms: 8] score-trial 666 [ligand-score: #-1 at-score: 0.98003 r-state: [0] (atom-score: 0.12250) many-atoms-fit: 1 n-atoms: 8] score-trial 667 [ligand-score: #-1 at-score: -2.44639 r-state: [0] (atom-score: -0.30580) many-atoms-fit: 1 n-atoms: 8] score-trial 668 [ligand-score: #-1 at-score: -2.61954 r-state: [0] (atom-score: -0.32744) many-atoms-fit: 1 n-atoms: 8] score-trial 669 [ligand-score: #-1 at-score: 4.79045 r-state: [0] (atom-score: 0.59881) many-atoms-fit: 1 n-atoms: 8] score-trial 670 [ligand-score: #-1 at-score: -1.42953 r-state: [0] (atom-score: -0.17869) many-atoms-fit: 1 n-atoms: 8] score-trial 671 [ligand-score: #-1 at-score: 2.32983 r-state: [0] (atom-score: 0.29123) many-atoms-fit: 1 n-atoms: 8] score-trial 672 [ligand-score: #-1 at-score: 3.09206 r-state: [0] (atom-score: 0.38651) many-atoms-fit: 1 n-atoms: 8] score-trial 673 [ligand-score: #-1 at-score: -2.81662 r-state: [0] (atom-score: -0.35208) many-atoms-fit: 1 n-atoms: 8] score-trial 674 [ligand-score: #-1 at-score: -2.18953 r-state: [0] (atom-score: -0.27369) many-atoms-fit: 1 n-atoms: 8] score-trial 675 [ligand-score: #-1 at-score: -0.76195 r-state: [0] (atom-score: -0.09524) many-atoms-fit: 1 n-atoms: 8] score-trial 676 [ligand-score: #-1 at-score: -2.82054 r-state: [0] (atom-score: -0.35257) many-atoms-fit: 1 n-atoms: 8] score-trial 677 [ligand-score: #-1 at-score: 0.93850 r-state: [0] (atom-score: 0.11731) many-atoms-fit: 1 n-atoms: 8] score-trial 678 [ligand-score: #-1 at-score: -2.89269 r-state: [0] (atom-score: -0.36159) many-atoms-fit: 1 n-atoms: 8] score-trial 679 [ligand-score: #-1 at-score: -2.87965 r-state: [0] (atom-score: -0.35996) many-atoms-fit: 1 n-atoms: 8] score-trial 680 [ligand-score: #-1 at-score: 1.02896 r-state: [0] (atom-score: 0.12862) many-atoms-fit: 1 n-atoms: 8] score-trial 681 [ligand-score: #-1 at-score: -1.14226 r-state: [0] (atom-score: -0.14278) many-atoms-fit: 1 n-atoms: 8] score-trial 682 [ligand-score: #-1 at-score: -0.58169 r-state: [0] (atom-score: -0.07271) many-atoms-fit: 1 n-atoms: 8] score-trial 683 [ligand-score: #-1 at-score: 0.30958 r-state: [0] (atom-score: 0.03870) many-atoms-fit: 1 n-atoms: 8] score-trial 684 [ligand-score: #-1 at-score: -2.77022 r-state: [0] (atom-score: -0.34628) many-atoms-fit: 1 n-atoms: 8] score-trial 685 [ligand-score: #-1 at-score: 1.77840 r-state: [0] (atom-score: 0.22230) many-atoms-fit: 1 n-atoms: 8] score-trial 686 [ligand-score: #-1 at-score: 2.60925 r-state: [0] (atom-score: 0.32616) many-atoms-fit: 1 n-atoms: 8] score-trial 687 [ligand-score: #-1 at-score: -2.53411 r-state: [0] (atom-score: -0.31676) many-atoms-fit: 1 n-atoms: 8] score-trial 688 [ligand-score: #-1 at-score: -1.39523 r-state: [0] (atom-score: -0.17440) many-atoms-fit: 1 n-atoms: 8] score-trial 689 [ligand-score: #-1 at-score: 2.95509 r-state: [0] (atom-score: 0.36939) many-atoms-fit: 1 n-atoms: 8] score-trial 690 [ligand-score: #-1 at-score: -1.85275 r-state: [0] (atom-score: -0.23159) many-atoms-fit: 1 n-atoms: 8] score-trial 691 [ligand-score: #-1 at-score: 2.46019 r-state: [0] (atom-score: 0.30752) many-atoms-fit: 1 n-atoms: 8] score-trial 692 [ligand-score: #-1 at-score: 1.60239 r-state: [0] (atom-score: 0.20030) many-atoms-fit: 1 n-atoms: 8] score-trial 693 [ligand-score: #-1 at-score: -0.79309 r-state: [0] (atom-score: -0.09914) many-atoms-fit: 1 n-atoms: 8] score-trial 694 [ligand-score: #-1 at-score: -0.77051 r-state: [0] (atom-score: -0.09631) many-atoms-fit: 1 n-atoms: 8] score-trial 695 [ligand-score: #-1 at-score: -1.09313 r-state: [0] (atom-score: -0.13664) many-atoms-fit: 1 n-atoms: 8] score-trial 696 [ligand-score: #-1 at-score: -1.74289 r-state: [0] (atom-score: -0.21786) many-atoms-fit: 1 n-atoms: 8] score-trial 697 [ligand-score: #-1 at-score: -0.88157 r-state: [0] (atom-score: -0.11020) many-atoms-fit: 1 n-atoms: 8] score-trial 698 [ligand-score: #-1 at-score: -2.78701 r-state: [0] (atom-score: -0.34838) many-atoms-fit: 1 n-atoms: 8] score-trial 699 [ligand-score: #-1 at-score: -2.82203 r-state: [0] (atom-score: -0.35275) many-atoms-fit: 1 n-atoms: 8] score-trial 700 [ligand-score: #-1 at-score: -2.48440 r-state: [0] (atom-score: -0.31055) many-atoms-fit: 1 n-atoms: 8] score-trial 701 [ligand-score: #-1 at-score: 3.33680 r-state: [0] (atom-score: 0.41710) many-atoms-fit: 1 n-atoms: 8] score-trial 702 [ligand-score: #-1 at-score: -2.43898 r-state: [0] (atom-score: -0.30487) many-atoms-fit: 1 n-atoms: 8] score-trial 703 [ligand-score: #-1 at-score: 3.73155 r-state: [0] (atom-score: 0.46644) many-atoms-fit: 1 n-atoms: 8] score-trial 704 [ligand-score: #-1 at-score: 3.47791 r-state: [0] (atom-score: 0.43474) many-atoms-fit: 1 n-atoms: 8] score-trial 705 [ligand-score: #-1 at-score: -1.78790 r-state: [0] (atom-score: -0.22349) many-atoms-fit: 1 n-atoms: 8] score-trial 706 [ligand-score: #-1 at-score: 0.29188 r-state: [0] (atom-score: 0.03649) many-atoms-fit: 1 n-atoms: 8] score-trial 707 [ligand-score: #-1 at-score: -0.44350 r-state: [0] (atom-score: -0.05544) many-atoms-fit: 1 n-atoms: 8] score-trial 708 [ligand-score: #-1 at-score: 0.29672 r-state: [0] (atom-score: 0.03709) many-atoms-fit: 1 n-atoms: 8] score-trial 709 [ligand-score: #-1 at-score: -2.59222 r-state: [0] (atom-score: -0.32403) many-atoms-fit: 1 n-atoms: 8] score-trial 710 [ligand-score: #-1 at-score: 2.07502 r-state: [0] (atom-score: 0.25938) many-atoms-fit: 1 n-atoms: 8] score-trial 711 [ligand-score: #-1 at-score: 2.62982 r-state: [0] (atom-score: 0.32873) many-atoms-fit: 1 n-atoms: 8] score-trial 712 [ligand-score: #-1 at-score: -0.74199 r-state: [0] (atom-score: -0.09275) many-atoms-fit: 1 n-atoms: 8] score-trial 713 [ligand-score: #-1 at-score: 4.81668 r-state: [0] (atom-score: 0.60208) many-atoms-fit: 1 n-atoms: 8] score-trial 714 [ligand-score: #-1 at-score: -3.30720 r-state: [0] (atom-score: -0.41340) many-atoms-fit: 1 n-atoms: 8] score-trial 715 [ligand-score: #-1 at-score: 2.37346 r-state: [0] (atom-score: 0.29668) many-atoms-fit: 1 n-atoms: 8] score-trial 716 [ligand-score: #-1 at-score: -1.49835 r-state: [0] (atom-score: -0.18729) many-atoms-fit: 1 n-atoms: 8] score-trial 717 [ligand-score: #-1 at-score: 1.99341 r-state: [0] (atom-score: 0.24918) many-atoms-fit: 1 n-atoms: 8] score-trial 718 [ligand-score: #-1 at-score: -3.53294 r-state: [0] (atom-score: -0.44162) many-atoms-fit: 1 n-atoms: 8] score-trial 719 [ligand-score: #-1 at-score: 1.08396 r-state: [0] (atom-score: 0.13550) many-atoms-fit: 1 n-atoms: 8] score-trial 720 [ligand-score: #-1 at-score: 0.13255 r-state: [0] (atom-score: 0.01657) many-atoms-fit: 1 n-atoms: 8] score-trial 721 [ligand-score: #-1 at-score: 2.16638 r-state: [0] (atom-score: 0.27080) many-atoms-fit: 1 n-atoms: 8] score-trial 722 [ligand-score: #-1 at-score: -0.85828 r-state: [0] (atom-score: -0.10728) many-atoms-fit: 1 n-atoms: 8] score-trial 723 [ligand-score: #-1 at-score: -2.20906 r-state: [0] (atom-score: -0.27613) many-atoms-fit: 1 n-atoms: 8] score-trial 724 [ligand-score: #-1 at-score: 3.89385 r-state: [0] (atom-score: 0.48673) many-atoms-fit: 1 n-atoms: 8] score-trial 725 [ligand-score: #-1 at-score: -2.90875 r-state: [0] (atom-score: -0.36359) many-atoms-fit: 1 n-atoms: 8] score-trial 726 [ligand-score: #-1 at-score: 2.86116 r-state: [0] (atom-score: 0.35765) many-atoms-fit: 1 n-atoms: 8] score-trial 727 [ligand-score: #-1 at-score: 0.33936 r-state: [0] (atom-score: 0.04242) many-atoms-fit: 1 n-atoms: 8] score-trial 728 [ligand-score: #-1 at-score: -2.77254 r-state: [0] (atom-score: -0.34657) many-atoms-fit: 1 n-atoms: 8] score-trial 729 [ligand-score: #-1 at-score: -0.86903 r-state: [0] (atom-score: -0.10863) many-atoms-fit: 1 n-atoms: 8] score-trial 730 [ligand-score: #-1 at-score: 0.16160 r-state: [0] (atom-score: 0.02020) many-atoms-fit: 1 n-atoms: 8] score-trial 731 [ligand-score: #-1 at-score: 2.86725 r-state: [0] (atom-score: 0.35841) many-atoms-fit: 1 n-atoms: 8] score-trial 732 [ligand-score: #-1 at-score: 4.54655 r-state: [0] (atom-score: 0.56832) many-atoms-fit: 1 n-atoms: 8] score-trial 733 [ligand-score: #-1 at-score: 1.97727 r-state: [0] (atom-score: 0.24716) many-atoms-fit: 1 n-atoms: 8] score-trial 734 [ligand-score: #-1 at-score: -1.87490 r-state: [0] (atom-score: -0.23436) many-atoms-fit: 1 n-atoms: 8] score-trial 735 [ligand-score: #-1 at-score: 2.27729 r-state: [0] (atom-score: 0.28466) many-atoms-fit: 1 n-atoms: 8] score-trial 736 [ligand-score: #-1 at-score: -2.99883 r-state: [0] (atom-score: -0.37485) many-atoms-fit: 1 n-atoms: 8] score-trial 737 [ligand-score: #-1 at-score: -2.74706 r-state: [0] (atom-score: -0.34338) many-atoms-fit: 1 n-atoms: 8] score-trial 738 [ligand-score: #-1 at-score: -2.36671 r-state: [0] (atom-score: -0.29584) many-atoms-fit: 1 n-atoms: 8] score-trial 739 [ligand-score: #-1 at-score: -3.14605 r-state: [0] (atom-score: -0.39326) many-atoms-fit: 1 n-atoms: 8] score-trial 740 [ligand-score: #-1 at-score: -1.95633 r-state: [0] (atom-score: -0.24454) many-atoms-fit: 1 n-atoms: 8] score-trial 741 [ligand-score: #-1 at-score: -0.20461 r-state: [0] (atom-score: -0.02558) many-atoms-fit: 1 n-atoms: 8] score-trial 742 [ligand-score: #-1 at-score: -3.78666 r-state: [0] (atom-score: -0.47333) many-atoms-fit: 1 n-atoms: 8] score-trial 743 [ligand-score: #-1 at-score: 4.40980 r-state: [0] (atom-score: 0.55123) many-atoms-fit: 1 n-atoms: 8] score-trial 744 [ligand-score: #-1 at-score: -0.29065 r-state: [0] (atom-score: -0.03633) many-atoms-fit: 1 n-atoms: 8] score-trial 745 [ligand-score: #-1 at-score: 0.19170 r-state: [0] (atom-score: 0.02396) many-atoms-fit: 1 n-atoms: 8] score-trial 746 [ligand-score: #-1 at-score: -3.78300 r-state: [0] (atom-score: -0.47287) many-atoms-fit: 1 n-atoms: 8] score-trial 747 [ligand-score: #-1 at-score: -0.67599 r-state: [0] (atom-score: -0.08450) many-atoms-fit: 1 n-atoms: 8] score-trial 748 [ligand-score: #-1 at-score: -2.03995 r-state: [0] (atom-score: -0.25499) many-atoms-fit: 1 n-atoms: 8] score-trial 749 [ligand-score: #-1 at-score: -1.32060 r-state: [0] (atom-score: -0.16508) many-atoms-fit: 1 n-atoms: 8] score-trial 750 [ligand-score: #-1 at-score: -0.57360 r-state: [0] (atom-score: -0.07170) many-atoms-fit: 1 n-atoms: 8] score-trial 751 [ligand-score: #-1 at-score: -1.29435 r-state: [0] (atom-score: -0.16179) many-atoms-fit: 1 n-atoms: 8] score-trial 752 [ligand-score: #-1 at-score: -2.40577 r-state: [0] (atom-score: -0.30072) many-atoms-fit: 1 n-atoms: 8] score-trial 753 [ligand-score: #-1 at-score: -1.27052 r-state: [0] (atom-score: -0.15882) many-atoms-fit: 1 n-atoms: 8] score-trial 754 [ligand-score: #-1 at-score: -1.95092 r-state: [0] (atom-score: -0.24386) many-atoms-fit: 1 n-atoms: 8] score-trial 755 [ligand-score: #-1 at-score: -2.58995 r-state: [0] (atom-score: -0.32374) many-atoms-fit: 1 n-atoms: 8] score-trial 756 [ligand-score: #-1 at-score: -4.11551 r-state: [0] (atom-score: -0.51444) many-atoms-fit: 1 n-atoms: 8] score-trial 757 [ligand-score: #-1 at-score: -0.69596 r-state: [0] (atom-score: -0.08699) many-atoms-fit: 1 n-atoms: 8] score-trial 758 [ligand-score: #-1 at-score: 4.89447 r-state: [0] (atom-score: 0.61181) many-atoms-fit: 1 n-atoms: 8] score-trial 759 [ligand-score: #-1 at-score: 6.90934 r-state: [0] (atom-score: 0.86367) many-atoms-fit: 1 n-atoms: 8] score-trial 760 [ligand-score: #-1 at-score: 1.51167 r-state: [0] (atom-score: 0.18896) many-atoms-fit: 1 n-atoms: 8] score-trial 761 [ligand-score: #-1 at-score: 0.99756 r-state: [0] (atom-score: 0.12470) many-atoms-fit: 1 n-atoms: 8] score-trial 762 [ligand-score: #-1 at-score: -1.01278 r-state: [0] (atom-score: -0.12660) many-atoms-fit: 1 n-atoms: 8] score-trial 763 [ligand-score: #-1 at-score: -3.19257 r-state: [0] (atom-score: -0.39907) many-atoms-fit: 1 n-atoms: 8] score-trial 764 [ligand-score: #-1 at-score: 0.45832 r-state: [0] (atom-score: 0.05729) many-atoms-fit: 1 n-atoms: 8] score-trial 765 [ligand-score: #-1 at-score: 2.79298 r-state: [0] (atom-score: 0.34912) many-atoms-fit: 1 n-atoms: 8] score-trial 766 [ligand-score: #-1 at-score: -1.67701 r-state: [0] (atom-score: -0.20963) many-atoms-fit: 1 n-atoms: 8] score-trial 767 [ligand-score: #-1 at-score: -0.73622 r-state: [0] (atom-score: -0.09203) many-atoms-fit: 1 n-atoms: 8] score-trial 768 [ligand-score: #-1 at-score: -2.78471 r-state: [0] (atom-score: -0.34809) many-atoms-fit: 1 n-atoms: 8] score-trial 769 [ligand-score: #-1 at-score: 3.52025 r-state: [0] (atom-score: 0.44003) many-atoms-fit: 1 n-atoms: 8] score-trial 770 [ligand-score: #-1 at-score: -2.29760 r-state: [0] (atom-score: -0.28720) many-atoms-fit: 1 n-atoms: 8] score-trial 771 [ligand-score: #-1 at-score: 3.23666 r-state: [0] (atom-score: 0.40458) many-atoms-fit: 1 n-atoms: 8] score-trial 772 [ligand-score: #-1 at-score: -0.86294 r-state: [0] (atom-score: -0.10787) many-atoms-fit: 1 n-atoms: 8] score-trial 773 [ligand-score: #-1 at-score: -2.33376 r-state: [0] (atom-score: -0.29172) many-atoms-fit: 1 n-atoms: 8] score-trial 774 [ligand-score: #-1 at-score: 6.45085 r-state: [0] (atom-score: 0.80636) many-atoms-fit: 1 n-atoms: 8] score-trial 775 [ligand-score: #-1 at-score: 2.69532 r-state: [0] (atom-score: 0.33691) many-atoms-fit: 1 n-atoms: 8] score-trial 776 [ligand-score: #-1 at-score: -0.37634 r-state: [0] (atom-score: -0.04704) many-atoms-fit: 1 n-atoms: 8] score-trial 777 [ligand-score: #-1 at-score: 3.48250 r-state: [0] (atom-score: 0.43531) many-atoms-fit: 1 n-atoms: 8] score-trial 778 [ligand-score: #-1 at-score: -3.32686 r-state: [0] (atom-score: -0.41586) many-atoms-fit: 1 n-atoms: 8] score-trial 779 [ligand-score: #-1 at-score: -0.42195 r-state: [0] (atom-score: -0.05274) many-atoms-fit: 1 n-atoms: 8] score-trial 780 [ligand-score: #-1 at-score: -3.98550 r-state: [0] (atom-score: -0.49819) many-atoms-fit: 1 n-atoms: 8] score-trial 781 [ligand-score: #-1 at-score: -2.12622 r-state: [0] (atom-score: -0.26578) many-atoms-fit: 1 n-atoms: 8] score-trial 782 [ligand-score: #-1 at-score: -2.01139 r-state: [0] (atom-score: -0.25142) many-atoms-fit: 1 n-atoms: 8] score-trial 783 [ligand-score: #-1 at-score: 1.52539 r-state: [0] (atom-score: 0.19067) many-atoms-fit: 1 n-atoms: 8] score-trial 784 [ligand-score: #-1 at-score: -3.26945 r-state: [0] (atom-score: -0.40868) many-atoms-fit: 1 n-atoms: 8] score-trial 785 [ligand-score: #-1 at-score: -0.57899 r-state: [0] (atom-score: -0.07237) many-atoms-fit: 1 n-atoms: 8] score-trial 786 [ligand-score: #-1 at-score: -3.17434 r-state: [0] (atom-score: -0.39679) many-atoms-fit: 1 n-atoms: 8] score-trial 787 [ligand-score: #-1 at-score: 1.09853 r-state: [0] (atom-score: 0.13732) many-atoms-fit: 1 n-atoms: 8] score-trial 788 [ligand-score: #-1 at-score: -1.81952 r-state: [0] (atom-score: -0.22744) many-atoms-fit: 1 n-atoms: 8] score-trial 789 [ligand-score: #-1 at-score: -2.05404 r-state: [0] (atom-score: -0.25676) many-atoms-fit: 1 n-atoms: 8] score-trial 790 [ligand-score: #-1 at-score: 1.85698 r-state: [0] (atom-score: 0.23212) many-atoms-fit: 1 n-atoms: 8] score-trial 791 [ligand-score: #-1 at-score: 4.69170 r-state: [0] (atom-score: 0.58646) many-atoms-fit: 1 n-atoms: 8] score-trial 792 [ligand-score: #-1 at-score: 0.42055 r-state: [0] (atom-score: 0.05257) many-atoms-fit: 1 n-atoms: 8] score-trial 793 [ligand-score: #-1 at-score: -2.77191 r-state: [0] (atom-score: -0.34649) many-atoms-fit: 1 n-atoms: 8] score-trial 794 [ligand-score: #-1 at-score: -0.29243 r-state: [0] (atom-score: -0.03655) many-atoms-fit: 1 n-atoms: 8] score-trial 795 [ligand-score: #-1 at-score: -3.05123 r-state: [0] (atom-score: -0.38140) many-atoms-fit: 1 n-atoms: 8] score-trial 796 [ligand-score: #-1 at-score: -1.48747 r-state: [0] (atom-score: -0.18593) many-atoms-fit: 1 n-atoms: 8] score-trial 797 [ligand-score: #-1 at-score: 2.21173 r-state: [0] (atom-score: 0.27647) many-atoms-fit: 1 n-atoms: 8] score-trial 798 [ligand-score: #-1 at-score: -2.04171 r-state: [0] (atom-score: -0.25521) many-atoms-fit: 1 n-atoms: 8] score-trial 799 [ligand-score: #-1 at-score: -1.03092 r-state: [0] (atom-score: -0.12887) many-atoms-fit: 1 n-atoms: 8] score-trial 800 [ligand-score: #-1 at-score: -1.87334 r-state: [0] (atom-score: -0.23417) many-atoms-fit: 1 n-atoms: 8] score-trial 801 [ligand-score: #-1 at-score: -1.43586 r-state: [0] (atom-score: -0.17948) many-atoms-fit: 1 n-atoms: 8] score-trial 802 [ligand-score: #-1 at-score: -2.94603 r-state: [0] (atom-score: -0.36825) many-atoms-fit: 1 n-atoms: 8] score-trial 803 [ligand-score: #-1 at-score: 2.06464 r-state: [0] (atom-score: 0.25808) many-atoms-fit: 1 n-atoms: 8] score-trial 804 [ligand-score: #-1 at-score: 0.59233 r-state: [0] (atom-score: 0.07404) many-atoms-fit: 1 n-atoms: 8] score-trial 805 [ligand-score: #-1 at-score: -2.26153 r-state: [0] (atom-score: -0.28269) many-atoms-fit: 1 n-atoms: 8] score-trial 806 [ligand-score: #-1 at-score: 3.71010 r-state: [0] (atom-score: 0.46376) many-atoms-fit: 1 n-atoms: 8] score-trial 807 [ligand-score: #-1 at-score: 2.42969 r-state: [0] (atom-score: 0.30371) many-atoms-fit: 1 n-atoms: 8] score-trial 808 [ligand-score: #-1 at-score: 2.68159 r-state: [0] (atom-score: 0.33520) many-atoms-fit: 1 n-atoms: 8] score-trial 809 [ligand-score: #-1 at-score: 0.44652 r-state: [0] (atom-score: 0.05581) many-atoms-fit: 1 n-atoms: 8] score-trial 810 [ligand-score: #-1 at-score: 4.79051 r-state: [0] (atom-score: 0.59881) many-atoms-fit: 1 n-atoms: 8] score-trial 811 [ligand-score: #-1 at-score: -2.17715 r-state: [0] (atom-score: -0.27214) many-atoms-fit: 1 n-atoms: 8] score-trial 812 [ligand-score: #-1 at-score: -1.29836 r-state: [0] (atom-score: -0.16229) many-atoms-fit: 1 n-atoms: 8] score-trial 813 [ligand-score: #-1 at-score: 0.24567 r-state: [0] (atom-score: 0.03071) many-atoms-fit: 1 n-atoms: 8] score-trial 814 [ligand-score: #-1 at-score: 1.01388 r-state: [0] (atom-score: 0.12674) many-atoms-fit: 1 n-atoms: 8] score-trial 815 [ligand-score: #-1 at-score: 6.61882 r-state: [0] (atom-score: 0.82735) many-atoms-fit: 1 n-atoms: 8] score-trial 816 [ligand-score: #-1 at-score: 2.12200 r-state: [0] (atom-score: 0.26525) many-atoms-fit: 1 n-atoms: 8] score-trial 817 [ligand-score: #-1 at-score: 1.91414 r-state: [0] (atom-score: 0.23927) many-atoms-fit: 1 n-atoms: 8] score-trial 818 [ligand-score: #-1 at-score: -1.38793 r-state: [0] (atom-score: -0.17349) many-atoms-fit: 1 n-atoms: 8] score-trial 819 [ligand-score: #-1 at-score: -1.82795 r-state: [0] (atom-score: -0.22849) many-atoms-fit: 1 n-atoms: 8] score-trial 820 [ligand-score: #-1 at-score: -2.31331 r-state: [0] (atom-score: -0.28916) many-atoms-fit: 1 n-atoms: 8] score-trial 821 [ligand-score: #-1 at-score: -2.21071 r-state: [0] (atom-score: -0.27634) many-atoms-fit: 1 n-atoms: 8] score-trial 822 [ligand-score: #-1 at-score: -3.27915 r-state: [0] (atom-score: -0.40989) many-atoms-fit: 1 n-atoms: 8] score-trial 823 [ligand-score: #-1 at-score: -0.82991 r-state: [0] (atom-score: -0.10374) many-atoms-fit: 1 n-atoms: 8] score-trial 824 [ligand-score: #-1 at-score: 2.55802 r-state: [0] (atom-score: 0.31975) many-atoms-fit: 1 n-atoms: 8] score-trial 825 [ligand-score: #-1 at-score: -2.99711 r-state: [0] (atom-score: -0.37464) many-atoms-fit: 1 n-atoms: 8] score-trial 826 [ligand-score: #-1 at-score: 2.18138 r-state: [0] (atom-score: 0.27267) many-atoms-fit: 1 n-atoms: 8] score-trial 827 [ligand-score: #-1 at-score: -5.30261 r-state: [0] (atom-score: -0.66283) many-atoms-fit: 1 n-atoms: 8] score-trial 828 [ligand-score: #-1 at-score: 2.80420 r-state: [0] (atom-score: 0.35053) many-atoms-fit: 1 n-atoms: 8] score-trial 829 [ligand-score: #-1 at-score: 2.27133 r-state: [0] (atom-score: 0.28392) many-atoms-fit: 1 n-atoms: 8] score-trial 830 [ligand-score: #-1 at-score: 0.27362 r-state: [0] (atom-score: 0.03420) many-atoms-fit: 1 n-atoms: 8] score-trial 831 [ligand-score: #-1 at-score: 1.64207 r-state: [0] (atom-score: 0.20526) many-atoms-fit: 1 n-atoms: 8] score-trial 832 [ligand-score: #-1 at-score: -0.12237 r-state: [0] (atom-score: -0.01530) many-atoms-fit: 1 n-atoms: 8] score-trial 833 [ligand-score: #-1 at-score: -1.47976 r-state: [0] (atom-score: -0.18497) many-atoms-fit: 1 n-atoms: 8] score-trial 834 [ligand-score: #-1 at-score: 0.95935 r-state: [0] (atom-score: 0.11992) many-atoms-fit: 1 n-atoms: 8] score-trial 835 [ligand-score: #-1 at-score: -1.41655 r-state: [0] (atom-score: -0.17707) many-atoms-fit: 1 n-atoms: 8] score-trial 836 [ligand-score: #-1 at-score: -4.22432 r-state: [0] (atom-score: -0.52804) many-atoms-fit: 1 n-atoms: 8] score-trial 837 [ligand-score: #-1 at-score: -1.36035 r-state: [0] (atom-score: -0.17004) many-atoms-fit: 1 n-atoms: 8] score-trial 838 [ligand-score: #-1 at-score: 1.18885 r-state: [0] (atom-score: 0.14861) many-atoms-fit: 1 n-atoms: 8] score-trial 839 [ligand-score: #-1 at-score: -0.74623 r-state: [0] (atom-score: -0.09328) many-atoms-fit: 1 n-atoms: 8] score-trial 840 [ligand-score: #-1 at-score: -1.73500 r-state: [0] (atom-score: -0.21687) many-atoms-fit: 1 n-atoms: 8] score-trial 841 [ligand-score: #-1 at-score: 3.31910 r-state: [0] (atom-score: 0.41489) many-atoms-fit: 1 n-atoms: 8] score-trial 842 [ligand-score: #-1 at-score: -1.20283 r-state: [0] (atom-score: -0.15035) many-atoms-fit: 1 n-atoms: 8] score-trial 843 [ligand-score: #-1 at-score: -1.31115 r-state: [0] (atom-score: -0.16389) many-atoms-fit: 1 n-atoms: 8] score-trial 844 [ligand-score: #-1 at-score: -0.13413 r-state: [0] (atom-score: -0.01677) many-atoms-fit: 1 n-atoms: 8] score-trial 845 [ligand-score: #-1 at-score: 2.70378 r-state: [0] (atom-score: 0.33797) many-atoms-fit: 1 n-atoms: 8] score-trial 846 [ligand-score: #-1 at-score: 4.39302 r-state: [0] (atom-score: 0.54913) many-atoms-fit: 1 n-atoms: 8] score-trial 847 [ligand-score: #-1 at-score: 2.25312 r-state: [0] (atom-score: 0.28164) many-atoms-fit: 1 n-atoms: 8] score-trial 848 [ligand-score: #-1 at-score: -4.07622 r-state: [0] (atom-score: -0.50953) many-atoms-fit: 1 n-atoms: 8] score-trial 849 [ligand-score: #-1 at-score: 8.48396 r-state: [0] (atom-score: 1.06050) many-atoms-fit: 1 n-atoms: 8] score-trial 850 [ligand-score: #-1 at-score: -3.43186 r-state: [0] (atom-score: -0.42898) many-atoms-fit: 1 n-atoms: 8] score-trial 851 [ligand-score: #-1 at-score: -1.43779 r-state: [0] (atom-score: -0.17972) many-atoms-fit: 1 n-atoms: 8] score-trial 852 [ligand-score: #-1 at-score: -2.37873 r-state: [0] (atom-score: -0.29734) many-atoms-fit: 1 n-atoms: 8] score-trial 853 [ligand-score: #-1 at-score: -1.55016 r-state: [0] (atom-score: -0.19377) many-atoms-fit: 1 n-atoms: 8] score-trial 854 [ligand-score: #-1 at-score: 3.64192 r-state: [0] (atom-score: 0.45524) many-atoms-fit: 1 n-atoms: 8] score-trial 855 [ligand-score: #-1 at-score: 1.81817 r-state: [0] (atom-score: 0.22727) many-atoms-fit: 1 n-atoms: 8] score-trial 856 [ligand-score: #-1 at-score: -3.42201 r-state: [0] (atom-score: -0.42775) many-atoms-fit: 1 n-atoms: 8] score-trial 857 [ligand-score: #-1 at-score: -1.19045 r-state: [0] (atom-score: -0.14881) many-atoms-fit: 1 n-atoms: 8] score-trial 858 [ligand-score: #-1 at-score: -0.46149 r-state: [0] (atom-score: -0.05769) many-atoms-fit: 1 n-atoms: 8] score-trial 859 [ligand-score: #-1 at-score: 1.35167 r-state: [0] (atom-score: 0.16896) many-atoms-fit: 1 n-atoms: 8] score-trial 860 [ligand-score: #-1 at-score: 1.51530 r-state: [0] (atom-score: 0.18941) many-atoms-fit: 1 n-atoms: 8] score-trial 861 [ligand-score: #-1 at-score: -3.38911 r-state: [0] (atom-score: -0.42364) many-atoms-fit: 1 n-atoms: 8] score-trial 862 [ligand-score: #-1 at-score: -3.15052 r-state: [0] (atom-score: -0.39381) many-atoms-fit: 1 n-atoms: 8] score-trial 863 [ligand-score: #-1 at-score: -4.22325 r-state: [0] (atom-score: -0.52791) many-atoms-fit: 1 n-atoms: 8] score-trial 864 [ligand-score: #-1 at-score: -1.39403 r-state: [0] (atom-score: -0.17425) many-atoms-fit: 1 n-atoms: 8] score-trial 865 [ligand-score: #-1 at-score: -2.67721 r-state: [0] (atom-score: -0.33465) many-atoms-fit: 1 n-atoms: 8] score-trial 866 [ligand-score: #-1 at-score: 2.08241 r-state: [0] (atom-score: 0.26030) many-atoms-fit: 1 n-atoms: 8] score-trial 867 [ligand-score: #-1 at-score: -1.86592 r-state: [0] (atom-score: -0.23324) many-atoms-fit: 1 n-atoms: 8] score-trial 868 [ligand-score: #-1 at-score: -1.83181 r-state: [0] (atom-score: -0.22898) many-atoms-fit: 1 n-atoms: 8] score-trial 869 [ligand-score: #-1 at-score: 4.94893 r-state: [0] (atom-score: 0.61862) many-atoms-fit: 1 n-atoms: 8] score-trial 870 [ligand-score: #-1 at-score: -3.76184 r-state: [0] (atom-score: -0.47023) many-atoms-fit: 1 n-atoms: 8] score-trial 871 [ligand-score: #-1 at-score: 2.47697 r-state: [0] (atom-score: 0.30962) many-atoms-fit: 1 n-atoms: 8] score-trial 872 [ligand-score: #-1 at-score: 1.79908 r-state: [0] (atom-score: 0.22488) many-atoms-fit: 1 n-atoms: 8] score-trial 873 [ligand-score: #-1 at-score: -3.04603 r-state: [0] (atom-score: -0.38075) many-atoms-fit: 1 n-atoms: 8] score-trial 874 [ligand-score: #-1 at-score: -2.24344 r-state: [0] (atom-score: -0.28043) many-atoms-fit: 1 n-atoms: 8] score-trial 875 [ligand-score: #-1 at-score: -3.02485 r-state: [0] (atom-score: -0.37811) many-atoms-fit: 1 n-atoms: 8] score-trial 876 [ligand-score: #-1 at-score: -1.66897 r-state: [0] (atom-score: -0.20862) many-atoms-fit: 1 n-atoms: 8] score-trial 877 [ligand-score: #-1 at-score: -0.62871 r-state: [0] (atom-score: -0.07859) many-atoms-fit: 1 n-atoms: 8] score-trial 878 [ligand-score: #-1 at-score: -0.69571 r-state: [0] (atom-score: -0.08696) many-atoms-fit: 1 n-atoms: 8] score-trial 879 [ligand-score: #-1 at-score: -3.44279 r-state: [0] (atom-score: -0.43035) many-atoms-fit: 1 n-atoms: 8] score-trial 880 [ligand-score: #-1 at-score: 3.43381 r-state: [0] (atom-score: 0.42923) many-atoms-fit: 1 n-atoms: 8] score-trial 881 [ligand-score: #-1 at-score: 1.16246 r-state: [0] (atom-score: 0.14531) many-atoms-fit: 1 n-atoms: 8] score-trial 882 [ligand-score: #-1 at-score: 4.00296 r-state: [0] (atom-score: 0.50037) many-atoms-fit: 1 n-atoms: 8] score-trial 883 [ligand-score: #-1 at-score: -0.40323 r-state: [0] (atom-score: -0.05040) many-atoms-fit: 1 n-atoms: 8] score-trial 884 [ligand-score: #-1 at-score: 2.19605 r-state: [0] (atom-score: 0.27451) many-atoms-fit: 1 n-atoms: 8] score-trial 885 [ligand-score: #-1 at-score: 2.45154 r-state: [0] (atom-score: 0.30644) many-atoms-fit: 1 n-atoms: 8] score-trial 886 [ligand-score: #-1 at-score: 3.67144 r-state: [0] (atom-score: 0.45893) many-atoms-fit: 1 n-atoms: 8] score-trial 887 [ligand-score: #-1 at-score: -3.20754 r-state: [0] (atom-score: -0.40094) many-atoms-fit: 1 n-atoms: 8] score-trial 888 [ligand-score: #-1 at-score: 1.37052 r-state: [0] (atom-score: 0.17131) many-atoms-fit: 1 n-atoms: 8] score-trial 889 [ligand-score: #-1 at-score: 0.77361 r-state: [0] (atom-score: 0.09670) many-atoms-fit: 1 n-atoms: 8] score-trial 890 [ligand-score: #-1 at-score: -2.93889 r-state: [0] (atom-score: -0.36736) many-atoms-fit: 1 n-atoms: 8] score-trial 891 [ligand-score: #-1 at-score: -3.02589 r-state: [0] (atom-score: -0.37824) many-atoms-fit: 1 n-atoms: 8] score-trial 892 [ligand-score: #-1 at-score: 4.54391 r-state: [0] (atom-score: 0.56799) many-atoms-fit: 1 n-atoms: 8] score-trial 893 [ligand-score: #-1 at-score: -1.57628 r-state: [0] (atom-score: -0.19703) many-atoms-fit: 1 n-atoms: 8] score-trial 894 [ligand-score: #-1 at-score: -3.68287 r-state: [0] (atom-score: -0.46036) many-atoms-fit: 1 n-atoms: 8] score-trial 895 [ligand-score: #-1 at-score: 1.62820 r-state: [0] (atom-score: 0.20353) many-atoms-fit: 1 n-atoms: 8] score-trial 896 [ligand-score: #-1 at-score: 5.99765 r-state: [0] (atom-score: 0.74971) many-atoms-fit: 1 n-atoms: 8] score-trial 897 [ligand-score: #-1 at-score: -2.55888 r-state: [0] (atom-score: -0.31986) many-atoms-fit: 1 n-atoms: 8] score-trial 898 [ligand-score: #-1 at-score: -1.24187 r-state: [0] (atom-score: -0.15523) many-atoms-fit: 1 n-atoms: 8] score-trial 899 [ligand-score: #-1 at-score: 4.63074 r-state: [0] (atom-score: 0.57884) many-atoms-fit: 1 n-atoms: 8] score-trial 900 [ligand-score: #-1 at-score: -1.01691 r-state: [0] (atom-score: -0.12711) many-atoms-fit: 1 n-atoms: 8] score-trial 901 [ligand-score: #-1 at-score: 0.60101 r-state: [0] (atom-score: 0.07513) many-atoms-fit: 1 n-atoms: 8] score-trial 902 [ligand-score: #-1 at-score: 2.15456 r-state: [0] (atom-score: 0.26932) many-atoms-fit: 1 n-atoms: 8] score-trial 903 [ligand-score: #-1 at-score: -1.81768 r-state: [0] (atom-score: -0.22721) many-atoms-fit: 1 n-atoms: 8] score-trial 904 [ligand-score: #-1 at-score: 6.18398 r-state: [0] (atom-score: 0.77300) many-atoms-fit: 1 n-atoms: 8] score-trial 905 [ligand-score: #-1 at-score: -0.84695 r-state: [0] (atom-score: -0.10587) many-atoms-fit: 1 n-atoms: 8] score-trial 906 [ligand-score: #-1 at-score: 0.09277 r-state: [0] (atom-score: 0.01160) many-atoms-fit: 1 n-atoms: 8] score-trial 907 [ligand-score: #-1 at-score: -3.77313 r-state: [0] (atom-score: -0.47164) many-atoms-fit: 1 n-atoms: 8] score-trial 908 [ligand-score: #-1 at-score: 2.19345 r-state: [0] (atom-score: 0.27418) many-atoms-fit: 1 n-atoms: 8] score-trial 909 [ligand-score: #-1 at-score: 2.45771 r-state: [0] (atom-score: 0.30721) many-atoms-fit: 1 n-atoms: 8] score-trial 910 [ligand-score: #-1 at-score: -1.18110 r-state: [0] (atom-score: -0.14764) many-atoms-fit: 1 n-atoms: 8] score-trial 911 [ligand-score: #-1 at-score: 3.01214 r-state: [0] (atom-score: 0.37652) many-atoms-fit: 1 n-atoms: 8] score-trial 912 [ligand-score: #-1 at-score: 1.88552 r-state: [0] (atom-score: 0.23569) many-atoms-fit: 1 n-atoms: 8] score-trial 913 [ligand-score: #-1 at-score: -0.95224 r-state: [0] (atom-score: -0.11903) many-atoms-fit: 1 n-atoms: 8] score-trial 914 [ligand-score: #-1 at-score: -4.69637 r-state: [0] (atom-score: -0.58705) many-atoms-fit: 1 n-atoms: 8] score-trial 915 [ligand-score: #-1 at-score: 2.13382 r-state: [0] (atom-score: 0.26673) many-atoms-fit: 1 n-atoms: 8] score-trial 916 [ligand-score: #-1 at-score: -2.88669 r-state: [0] (atom-score: -0.36084) many-atoms-fit: 1 n-atoms: 8] score-trial 917 [ligand-score: #-1 at-score: 1.06145 r-state: [0] (atom-score: 0.13268) many-atoms-fit: 1 n-atoms: 8] score-trial 918 [ligand-score: #-1 at-score: -2.87802 r-state: [0] (atom-score: -0.35975) many-atoms-fit: 1 n-atoms: 8] score-trial 919 [ligand-score: #-1 at-score: 0.75311 r-state: [0] (atom-score: 0.09414) many-atoms-fit: 1 n-atoms: 8] score-trial 920 [ligand-score: #-1 at-score: 3.73256 r-state: [0] (atom-score: 0.46657) many-atoms-fit: 1 n-atoms: 8] score-trial 921 [ligand-score: #-1 at-score: -0.95791 r-state: [0] (atom-score: -0.11974) many-atoms-fit: 1 n-atoms: 8] score-trial 922 [ligand-score: #-1 at-score: 1.43294 r-state: [0] (atom-score: 0.17912) many-atoms-fit: 1 n-atoms: 8] score-trial 923 [ligand-score: #-1 at-score: 4.30663 r-state: [0] (atom-score: 0.53833) many-atoms-fit: 1 n-atoms: 8] score-trial 924 [ligand-score: #-1 at-score: -1.87634 r-state: [0] (atom-score: -0.23454) many-atoms-fit: 1 n-atoms: 8] score-trial 925 [ligand-score: #-1 at-score: 0.66349 r-state: [0] (atom-score: 0.08294) many-atoms-fit: 1 n-atoms: 8] score-trial 926 [ligand-score: #-1 at-score: -1.65560 r-state: [0] (atom-score: -0.20695) many-atoms-fit: 1 n-atoms: 8] score-trial 927 [ligand-score: #-1 at-score: -1.15901 r-state: [0] (atom-score: -0.14488) many-atoms-fit: 1 n-atoms: 8] score-trial 928 [ligand-score: #-1 at-score: -0.56950 r-state: [0] (atom-score: -0.07119) many-atoms-fit: 1 n-atoms: 8] score-trial 929 [ligand-score: #-1 at-score: -1.88603 r-state: [0] (atom-score: -0.23575) many-atoms-fit: 1 n-atoms: 8] score-trial 930 [ligand-score: #-1 at-score: -1.58968 r-state: [0] (atom-score: -0.19871) many-atoms-fit: 1 n-atoms: 8] score-trial 931 [ligand-score: #-1 at-score: -3.19562 r-state: [0] (atom-score: -0.39945) many-atoms-fit: 1 n-atoms: 8] score-trial 932 [ligand-score: #-1 at-score: 4.64130 r-state: [0] (atom-score: 0.58016) many-atoms-fit: 1 n-atoms: 8] score-trial 933 [ligand-score: #-1 at-score: -0.95080 r-state: [0] (atom-score: -0.11885) many-atoms-fit: 1 n-atoms: 8] score-trial 934 [ligand-score: #-1 at-score: 0.57186 r-state: [0] (atom-score: 0.07148) many-atoms-fit: 1 n-atoms: 8] score-trial 935 [ligand-score: #-1 at-score: -2.59675 r-state: [0] (atom-score: -0.32459) many-atoms-fit: 1 n-atoms: 8] score-trial 936 [ligand-score: #-1 at-score: -1.70382 r-state: [0] (atom-score: -0.21298) many-atoms-fit: 1 n-atoms: 8] score-trial 937 [ligand-score: #-1 at-score: -1.95360 r-state: [0] (atom-score: -0.24420) many-atoms-fit: 1 n-atoms: 8] score-trial 938 [ligand-score: #-1 at-score: -1.86628 r-state: [0] (atom-score: -0.23328) many-atoms-fit: 1 n-atoms: 8] score-trial 939 [ligand-score: #-1 at-score: -2.83810 r-state: [0] (atom-score: -0.35476) many-atoms-fit: 1 n-atoms: 8] score-trial 940 [ligand-score: #-1 at-score: -2.93310 r-state: [0] (atom-score: -0.36664) many-atoms-fit: 1 n-atoms: 8] score-trial 941 [ligand-score: #-1 at-score: 2.95506 r-state: [0] (atom-score: 0.36938) many-atoms-fit: 1 n-atoms: 8] score-trial 942 [ligand-score: #-1 at-score: -0.08073 r-state: [0] (atom-score: -0.01009) many-atoms-fit: 1 n-atoms: 8] score-trial 943 [ligand-score: #-1 at-score: -1.72361 r-state: [0] (atom-score: -0.21545) many-atoms-fit: 1 n-atoms: 8] score-trial 944 [ligand-score: #-1 at-score: 2.01657 r-state: [0] (atom-score: 0.25207) many-atoms-fit: 1 n-atoms: 8] score-trial 945 [ligand-score: #-1 at-score: -0.69515 r-state: [0] (atom-score: -0.08689) many-atoms-fit: 1 n-atoms: 8] score-trial 946 [ligand-score: #-1 at-score: -1.62947 r-state: [0] (atom-score: -0.20368) many-atoms-fit: 1 n-atoms: 8] score-trial 947 [ligand-score: #-1 at-score: -3.15809 r-state: [0] (atom-score: -0.39476) many-atoms-fit: 1 n-atoms: 8] score-trial 948 [ligand-score: #-1 at-score: -1.50408 r-state: [0] (atom-score: -0.18801) many-atoms-fit: 1 n-atoms: 8] score-trial 949 [ligand-score: #-1 at-score: -1.59911 r-state: [0] (atom-score: -0.19989) many-atoms-fit: 1 n-atoms: 8] score-trial 950 [ligand-score: #-1 at-score: 2.16071 r-state: [0] (atom-score: 0.27009) many-atoms-fit: 1 n-atoms: 8] score-trial 951 [ligand-score: #-1 at-score: -1.36321 r-state: [0] (atom-score: -0.17040) many-atoms-fit: 1 n-atoms: 8] score-trial 952 [ligand-score: #-1 at-score: 2.87564 r-state: [0] (atom-score: 0.35945) many-atoms-fit: 1 n-atoms: 8] score-trial 953 [ligand-score: #-1 at-score: -2.61392 r-state: [0] (atom-score: -0.32674) many-atoms-fit: 1 n-atoms: 8] score-trial 954 [ligand-score: #-1 at-score: 1.56584 r-state: [0] (atom-score: 0.19573) many-atoms-fit: 1 n-atoms: 8] score-trial 955 [ligand-score: #-1 at-score: -2.44564 r-state: [0] (atom-score: -0.30570) many-atoms-fit: 1 n-atoms: 8] score-trial 956 [ligand-score: #-1 at-score: -0.51945 r-state: [0] (atom-score: -0.06493) many-atoms-fit: 1 n-atoms: 8] score-trial 957 [ligand-score: #-1 at-score: 1.52945 r-state: [0] (atom-score: 0.19118) many-atoms-fit: 1 n-atoms: 8] score-trial 958 [ligand-score: #-1 at-score: -3.03670 r-state: [0] (atom-score: -0.37959) many-atoms-fit: 1 n-atoms: 8] score-trial 959 [ligand-score: #-1 at-score: -2.71894 r-state: [0] (atom-score: -0.33987) many-atoms-fit: 1 n-atoms: 8] score-trial 960 [ligand-score: #-1 at-score: -0.77020 r-state: [0] (atom-score: -0.09628) many-atoms-fit: 1 n-atoms: 8] score-trial 961 [ligand-score: #-1 at-score: 3.00143 r-state: [0] (atom-score: 0.37518) many-atoms-fit: 1 n-atoms: 8] score-trial 962 [ligand-score: #-1 at-score: -2.61058 r-state: [0] (atom-score: -0.32632) many-atoms-fit: 1 n-atoms: 8] score-trial 963 [ligand-score: #-1 at-score: 0.54564 r-state: [0] (atom-score: 0.06821) many-atoms-fit: 1 n-atoms: 8] score-trial 964 [ligand-score: #-1 at-score: -2.61337 r-state: [0] (atom-score: -0.32667) many-atoms-fit: 1 n-atoms: 8] score-trial 965 [ligand-score: #-1 at-score: -2.45058 r-state: [0] (atom-score: -0.30632) many-atoms-fit: 1 n-atoms: 8] score-trial 966 [ligand-score: #-1 at-score: -2.13511 r-state: [0] (atom-score: -0.26689) many-atoms-fit: 1 n-atoms: 8] score-trial 967 [ligand-score: #-1 at-score: 0.74198 r-state: [0] (atom-score: 0.09275) many-atoms-fit: 1 n-atoms: 8] score-trial 968 [ligand-score: #-1 at-score: 0.26345 r-state: [0] (atom-score: 0.03293) many-atoms-fit: 1 n-atoms: 8] score-trial 969 [ligand-score: #-1 at-score: -0.66394 r-state: [0] (atom-score: -0.08299) many-atoms-fit: 1 n-atoms: 8] score-trial 970 [ligand-score: #-1 at-score: -0.61575 r-state: [0] (atom-score: -0.07697) many-atoms-fit: 1 n-atoms: 8] score-trial 971 [ligand-score: #-1 at-score: 3.28265 r-state: [0] (atom-score: 0.41033) many-atoms-fit: 1 n-atoms: 8] score-trial 972 [ligand-score: #-1 at-score: -3.38283 r-state: [0] (atom-score: -0.42285) many-atoms-fit: 1 n-atoms: 8] score-trial 973 [ligand-score: #-1 at-score: 1.63281 r-state: [0] (atom-score: 0.20410) many-atoms-fit: 1 n-atoms: 8] score-trial 974 [ligand-score: #-1 at-score: 0.96782 r-state: [0] (atom-score: 0.12098) many-atoms-fit: 1 n-atoms: 8] score-trial 975 [ligand-score: #-1 at-score: 0.71506 r-state: [0] (atom-score: 0.08938) many-atoms-fit: 1 n-atoms: 8] score-trial 976 [ligand-score: #-1 at-score: 4.54848 r-state: [0] (atom-score: 0.56856) many-atoms-fit: 1 n-atoms: 8] score-trial 977 [ligand-score: #-1 at-score: 6.23297 r-state: [0] (atom-score: 0.77912) many-atoms-fit: 1 n-atoms: 8] score-trial 978 [ligand-score: #-1 at-score: -2.49867 r-state: [0] (atom-score: -0.31233) many-atoms-fit: 1 n-atoms: 8] score-trial 979 [ligand-score: #-1 at-score: -4.06664 r-state: [0] (atom-score: -0.50833) many-atoms-fit: 1 n-atoms: 8] score-trial 980 [ligand-score: #-1 at-score: 4.16140 r-state: [0] (atom-score: 0.52017) many-atoms-fit: 1 n-atoms: 8] score-trial 981 [ligand-score: #-1 at-score: -0.20752 r-state: [0] (atom-score: -0.02594) many-atoms-fit: 1 n-atoms: 8] score-trial 982 [ligand-score: #-1 at-score: 4.25948 r-state: [0] (atom-score: 0.53243) many-atoms-fit: 1 n-atoms: 8] score-trial 983 [ligand-score: #-1 at-score: -1.49648 r-state: [0] (atom-score: -0.18706) many-atoms-fit: 1 n-atoms: 8] score-trial 984 [ligand-score: #-1 at-score: 1.59430 r-state: [0] (atom-score: 0.19929) many-atoms-fit: 1 n-atoms: 8] score-trial 985 [ligand-score: #-1 at-score: 0.49300 r-state: [0] (atom-score: 0.06163) many-atoms-fit: 1 n-atoms: 8] score-trial 986 [ligand-score: #-1 at-score: -2.00719 r-state: [0] (atom-score: -0.25090) many-atoms-fit: 1 n-atoms: 8] score-trial 987 [ligand-score: #-1 at-score: -1.70559 r-state: [0] (atom-score: -0.21320) many-atoms-fit: 1 n-atoms: 8] score-trial 988 [ligand-score: #-1 at-score: -2.16635 r-state: [0] (atom-score: -0.27079) many-atoms-fit: 1 n-atoms: 8] score-trial 989 [ligand-score: #-1 at-score: -1.23499 r-state: [0] (atom-score: -0.15437) many-atoms-fit: 1 n-atoms: 8] score-trial 990 [ligand-score: #-1 at-score: -1.78697 r-state: [0] (atom-score: -0.22337) many-atoms-fit: 1 n-atoms: 8] score-trial 991 [ligand-score: #-1 at-score: 0.38141 r-state: [0] (atom-score: 0.04768) many-atoms-fit: 1 n-atoms: 8] score-trial 992 [ligand-score: #-1 at-score: 0.95159 r-state: [0] (atom-score: 0.11895) many-atoms-fit: 1 n-atoms: 8] score-trial 993 [ligand-score: #-1 at-score: -2.32888 r-state: [0] (atom-score: -0.29111) many-atoms-fit: 1 n-atoms: 8] score-trial 994 [ligand-score: #-1 at-score: -2.17072 r-state: [0] (atom-score: -0.27134) many-atoms-fit: 1 n-atoms: 8] score-trial 995 [ligand-score: #-1 at-score: 0.28112 r-state: [0] (atom-score: 0.03514) many-atoms-fit: 1 n-atoms: 8] score-trial 996 [ligand-score: #-1 at-score: 4.14257 r-state: [0] (atom-score: 0.51782) many-atoms-fit: 1 n-atoms: 8] score-trial 997 [ligand-score: #-1 at-score: -3.31741 r-state: [0] (atom-score: -0.41468) many-atoms-fit: 1 n-atoms: 8] score-trial 998 [ligand-score: #-1 at-score: -1.76682 r-state: [0] (atom-score: -0.22085) many-atoms-fit: 1 n-atoms: 8] score-trial 999 [ligand-score: #-1 at-score: -2.50938 r-state: [0] (atom-score: -0.31367) many-atoms-fit: 1 n-atoms: 8] WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model INFO:: mutating residue in add_cb_to_terminal_res INFO:: backup file coot-backup/Copy_of__lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:14_2017_modification_0.pdb.gz DEBUG ncs_control_change_ncs_master_to_chain_update_widget imol: 79 and ichain: 0 DEBUG:: ncs_control_change_ncs_master_to_chain imol: 79 and ichain: 0 %%%%%% add_ncs_ghosts_using_ncs_master %%%%%% imaster: 0 Checking chains for NCS matching to chain A INFO:: NCS chain comparison 93/93 First atom of 720 in first selection 1/A/1 {ASP}/ N altLoc :: segid :: pos: (44.87800,12.95500,8.76100) B-factor: 30.17000 First atom of 745 in second selection 1/B/1 {ASP}/ N altLoc :: segid :: pos: (13.87600,16.16700,23.03300) B-factor: 20.03000 INFO:: LSQ matched 93 atoms INFO:: 93 matched atoms had: mean devi: 1.17877 rms devi: 4.85919 max devi: 46.25896 min devi: 0.12539 find_ncs_matrix returns (LSQ) | 0.9637, -0.07462, -0.2563| | 0.2651, 0.3804, 0.886| | 0.0314, -0.9218, 0.3864| ( 38.09, -17.87, 14.32) Adding ghost with name: NCS found from matching Chain B onto Chain A INFO:: set_ncs_master_chain Constructed 1 ghosts Ghost info:: NCS found from matching Chain B onto Chain A INFO:: backup file coot-backup/Copy_of__lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:14_2017_modification_0.pdb.gz INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 80 read successfully DEBUG:: there were 0 types with no dictionary 0//-32767 {HOH}/ O altLoc :: segid :: pos: (41.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule (and new chain) 1/C/2 {HOH}/ O altLoc :: segid :: pos: (43.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule 1/C/3 {HOH}/ O altLoc :: segid :: pos: (45.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule 1/C/4 {HOH}/ O altLoc :: segid :: pos: (47.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule 1/C/5 {HOH}/ O altLoc :: segid :: pos: (49.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule 1/D/16 {HOH}/ O altLoc :: segid :: pos: (51.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule 1/D/17 {HOH}/ O altLoc :: segid :: pos: (53.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule 1/D/18 {HOH}/ O altLoc :: segid :: pos: (55.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule 1/D/19 {HOH}/ O altLoc :: segid :: pos: (57.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule 1/D/20 {HOH}/ O altLoc :: segid :: pos: (59.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule 1/D/21 {HOH}/ O altLoc :: segid :: pos: (61.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule 1/D/22 {HOH}/ O altLoc :: segid :: pos: (63.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule 1/D/23 {HOH}/ O altLoc :: segid :: pos: (65.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule 1/D/24 {HOH}/ O altLoc :: segid :: pos: (67.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule 1/D/25 {HOH}/ O altLoc :: segid :: pos: (69.59532,8.68654,12.90926) B-factor: 45.00000 added to molecule INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/pdb1hvv.ent PDB file /lmb/home/pemsley/data/greg-data/pdb1hvv.ent has been read. Spacegroup: P 31 2 1 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 62/67 INFO:: NCS chain comparison 66/67 INFO:: NCS chain comparison 61/67 INFO:: NCS chain comparison 0/67 INFO:: fill_ghost_info Constructed 3 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Ghost 1 name: "NCS found from matching Chain C onto Chain A" Ghost 2 name: "NCS found from matching Chain D onto Chain A" Molecule 81 read successfully DEBUG:: there were 1 types with no dictionary INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/monomer-ACT.pdb PDB file /lmb/home/pemsley/data/greg-data/monomer-ACT.pdb has been read. Spacegroup: P 1 INFO:: Found 1 models Model 1 had 0 links Molecule 82 read successfully DEBUG:: there were 0 types with no dictionary INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/monomer-NPO.pdb PDB file /lmb/home/pemsley/data/greg-data/monomer-NPO.pdb has been read. Spacegroup: P 1 INFO:: Found 1 models Model 1 had 0 links Molecule 83 read successfully DEBUG:: there were 1 types with no dictionary -X,-X+Y,-Z+1/3 -> -1 0 0 -1 1 0 0 0 -1 translations: 0.00000 0.00000 0.33333 pre-trans: 0 0 0 INFO:: Matching/moving molecule number 86 to 85 INFO:: LSQ matched 4 atoms INFO:: 4 matched atoms had: mean devi: 0.03532 rms devi: 0.03779 max devi: 0.05453 min devi: 0.01668 INFO:: Axis orientation: ( 0.9786, 0.1755, -0.1076) INFO:: Rotation in CCP4 Polar Angles: Polar = (83.8253,-169.833,67.7313) INFO:: backup file coot-backup/Copy_of__lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:33_2017_modification_0.pdb.gz INFO:: coordinates transformed by orthogonal matrix: | 0.9737, 0.007115, -0.2278| | 0.2062, 0.3981, 0.8939| | 0.09703, -0.9173, 0.3861| ( 37.45, -16.6, 12.88) INFO:: fractional coordinates matrix: | 0.9737, 0.008587, -0.1361| | 0.1708, 0.3981, 0.4427| | 0.1623, -1.852, 0.3861| ( 0.577, -0.2119, 0.3319) PASS: update monomer restraints Entered testcase - Write mmCIF restraints correctly PASS: Write mmCIF restraints correctly Entered testcase - Refinement OK with zero bond esd PASS: Refinement OK with zero bond esd Entered testcase - Change Chain IDs and Chain Sorting PASS: Change Chain IDs and Chain Sorting Entered testcase - Replace Fragment distances: (20.8326663813327 20.8326666331108 20.8326661982214 20.8326666331108 20.8326663813327) PASS: Replace Fragment Entered testcase - Residues in Region of Residue found 6 neighbours (("B" 60 "") ("A" 42 "") ("B" 61 "") ("A" 38 "") ("A" 41 "") ("A" 39 "")) found 0 neighbours () PASS: Residues in Region of Residue Entered testcase - Residues in region of a point PASS: Residues in region of a point Entered testcase - Empty molecule on type selection PASS: Empty molecule on type selection Entered testcase - Set Rotamer PASS: Set Rotamer Entered testcase - Rotamer names and scores are correct Rotamer 0 : "m-85" 100.0 Rotamer 1 : "t80" 90.1668395996094 Rotamer 2 : "p90" 50.7077865600586 Rotamer 3 : "m -30 " 21.4231548309326 Rotamer 4 : "m -30 " 21.4231548309326 PASS: Rotamer names and scores are correct Entered testcase - Align and mutate a model with deletions ::::: (62 "A" 1 "") #f #f ::::: (62 "A" 4 "") #t #t ::::: (62 "A" 59 "") #t #t ::::: (62 "A" 60 "") #f #f ::::: (62 "A" 61 "") #f #f ::::: (62 "A" 92 "") #t #t ::::: (62 "A" 94 "") #f #f PASS: Align and mutate a model with deletions Entered testcase - renumbered residues should be in seqnum order PASS: renumbered residues should be in seqnum order Entered testcase - Autofit Rotamer on Residues with Insertion codes PASS: Autofit Rotamer on Residues with Insertion codes Entered testcase - RNA base has correct residue type after mutation mutated base to type "C" - was "A" mutated base to type "Cr" - was "A" PASS: RNA base has correct residue type after mutation Entered testcase - resname from serial number doesnt crash on silly input PASS: resname from serial number doesnt crash on silly input Entered testcase - DNA bases are the correct residue type after mutation mutated base to type "DC" mutated base to type "DG" mutated base to type "DA" mutated base to type "DT" mutated base to type "Cd" mutated base to type "Gd" mutated base to type "Ad" mutated base to type "Td" PASS: DNA bases are the correct residue type after mutation Entered testcase - SegIDs are correct after mutate PASS: SegIDs are correct after mutate Entered testcase - TER on water chain is removed on adding a water by hand PASS: TER on water chain is removed on adding a water by hand Entered testcase - TER on water chain is removed on adding waters automatically PASS: TER on water chain is removed on adding waters automatically Entered testcase - Adding atoms to Many-Chained Molecule PASS: Adding atoms to Many-Chained Molecule Entered testcase - Arrange waters round protein PASS: Arrange waters round protein Entered testcase - Correct Segid After Add Terminal Residue PASS: Correct Segid After Add Terminal Residue Entered testcase - Correct Segid after NCS residue range copy PASS: Correct Segid after NCS residue range copy Entered testcase - Merge Water Chains PASS: Merge Water Chains Entered testcase - Consolidated merge -------- starting chain list ----------- DEBUG:: (chain-ids imol) is ("A" "B" "C" "D" "") DEBUG:: chain-list is ("A" "B" "C" "D" "" "E" "F" "G" "H" "I" "J" "K") PASS: Consolidated merge Entered testcase - LSQ by atom bond-length-within-tolerance? bond-length 0.110921496735531 with target 0.0 and tolerance 0.2 for atom ((" C " "") (1.0 15.5799999237061 " C" "") (56.8940010070801 1.29299998283386 19.6700000762939)) is ((" C " "") (1.0 16.7800006866455 " C" "") (56.8856086730957 1.18242847919464 19.6726627349854)) INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 87 read successfully DEBUG:: there were 0 types with no dictionary INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/pdb1py3.ent PDB file /lmb/home/pemsley/data/greg-data/pdb1py3.ent has been read. Spacegroup: C 1 2 1 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 91/204 INFO:: NCS chain comparison 90/204 INFO:: NCS chain comparison 175/179 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain C onto Chain B" Molecule 88 read successfully DEBUG:: there were 0 types with no dictionary WARNING:: missing atoms bad atom indexing in atom_index_quad::torsion() WARNING:: missing atoms bad atom indexing in atom_index_quad::torsion() INFO:: spacegroup: P 21 21 21 INFO:: spacegroup: C 1 2 1 INFO:: Matching/moving molecule number 87 to 88 INFO:: LSQ matched 164 atoms INFO:: 164 matched atoms had: mean devi: 0.50233 rms devi: 0.59380 max devi: 1.67852 min devi: 0.04318 INFO:: Axis orientation: ( 0.567, -0.7175, 0.4046) INFO:: Rotation in CCP4 Polar Angles: Polar = (113.863,128.32,41.8019) INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:43_2017_modification_0.pdb.gz INFO:: coordinates transformed by orthogonal matrix: | 0.8273, 0.1661, 0.5366| | -0.3732, 0.8765, 0.3041| | -0.4199, -0.4519, 0.7871| ( 33.77, -3.902, -16.53) INFO:: fractional coordinates matrix: | 0.8273, 0.2005, 0.3208| | -0.3092, 0.8765, 0.1506| | -0.7024, -0.9123, 0.7871| ( 0.5204, -0.04982, -0.426) INFO:: spacegroup: C 1 2 1 INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 89 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:28:48_2017_modification_0.pdb.gz INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 90 read successfully DEBUG:: there were 0 types with no dictionary INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/2goz-manip.pdb PDB file /lmb/home/pemsley/data/greg-data/2goz-manip.pdb has been read. Spacegroup: C 1 2 1 INFO:: Found 1 models Model 1 had 7 links INFO:: NCS chain comparison 10/85 Molecule 91 read successfully DEBUG:: there were 7 types with no dictionary SFAC LINE: SFAC C H N O S INFO:: CELL set to 5.90280 13.69770 9.23740 90.00000 98.21100 90.00000 READ-INS:: Spacegroup: "P 1 21/c 1" INFO:: chain has 2 residues Symmetry available for this molecule Molecule 92 read successfully LATT LINE: LATT -2 SFAC LINE: SFAC C H N O CO INFO:: CELL set to 34.32430 34.32430 11.08870 90.00000 90.00000 90.00000 READ-INS:: Spacegroup: "I 41 2 2" INFO:: chain has 2 residues Symmetry available for this molecule Molecule 93 read successfully INFO:: spacegroup: I 41 2 2 LATT LINE: LATT -2 SFAC LINE: SFAC C H N O S INFO:: CELL set to 77.72600 77.72600 77.72600 90.00000 90.00000 90.00000 READ-INS:: Spacegroup: "I 21 3" INFO:: chain has 121 residues Symmetry available for this molecule Molecule 94 read successfully Map statistics: mean: -0.00005 st.d: 0.30517 Map statistics: min: -0.78103, max: 6.07907 -0.69528 231 -0.52378 4724 -0.35227 24910 -0.18077 55291 -0.00927 95241 0.16223 40930 0.33374 7480 0.50524 3968 0.67674 2790 0.84824 2117 1.01975 1738 1.19125 1221 1.36275 888 1.53425 595 1.70576 355 1.87726 240 2.04876 137 2.22026 97 2.39177 62 2.56327 46 2.73477 17 2.90627 17 3.07778 13 3.24928 10 3.42078 7 3.59228 1 3.76379 3 3.93529 7 4.10679 2 4.27829 5 4.44980 1 4.62130 2 4.79280 2 4.96430 0 5.13581 1 5.30731 0 5.47881 0 5.65031 0 5.82182 0 5.99332 1 6.16482 0 Map statistics: mean: -0.00001 st.d: 0.04681 Map statistics: min: -0.21152, max: 0.64862 -0.20077 7 -0.17927 48 -0.15776 209 -0.13626 787 -0.11476 2257 -0.09325 5676 -0.07175 12730 -0.05025 24380 -0.02874 38191 -0.00724 46229 0.01427 43880 0.03577 32484 0.05727 19420 0.07878 9718 0.10028 4120 0.12178 1677 0.14329 718 0.16479 329 0.18629 133 0.20780 77 0.22930 29 0.25081 11 0.27231 13 0.29381 8 0.31532 2 0.33682 2 0.35832 2 0.37983 1 0.40133 1 0.42283 2 0.44434 2 0.46584 1 0.48735 1 0.50885 1 0.53035 1 0.55186 1 0.57336 0 0.59486 0 0.61637 0 0.63787 2 0.65937 0 INFO:: spacegroup: I 21 3 INFO:: spacegroup: I 21 3 INFO:: spacegroup: I 21 3 WARNING:: invalid molecule (204050) for write_shelx_ins_file WARNING:: failed to get AFIX handle for "A" 1 "ASP" " N " WARNING:: failed to get AFIX handle for "A" 1 "ASP" " CA " WARNING:: failed to get AFIX handle for "A" 1 "ASP" " CB " WARNING:: failed to get AFIX handle for "A" 1 "ASP" " CG " WARNING:: failed to get AFIX handle for "A" 1 "ASP" " OD1" WARNING:: failed to get AFIX handle for "A" 1 "ASP" " OD2" WARNING:: failed to get AFIX handle for "A" 1 "ASP" " C " WARNING:: failed to get AFIX handle for "A" 1 "ASP" " O " WARNING:: failed to get AFIX handle for "A" 2 "VAL" " N " WARNING:: failed to get AFIX handle for "A" 2 "VAL" " CA " INFO:: SHELXL file rnase.ins written. INFO:: Masking around 32 atoms fitting terminal residue with 1000 random trials --- in best_fit_phi_psi() with offset 1 INFO:: Fitting terminal residue without individual rigid body fitting. --- in best_fit_phi_psi() calling fit_terminal_residue_generic() with n_trials 1000 called fit_terminal_residue_generic() residue-seqnum: 2020 offset: 1 score-trial 0 [ligand-score: #-1 at-score: 0.20166 r-state: [0] (atom-score: 0.02521) many-atoms-fit: 1 n-atoms: 8] score-trial 1 [ligand-score: #-1 at-score: -1.13747 r-state: [0] (atom-score: -0.14218) many-atoms-fit: 1 n-atoms: 8] score-trial 2 [ligand-score: #-1 at-score: -1.47661 r-state: [0] (atom-score: -0.18458) many-atoms-fit: 1 n-atoms: 8] score-trial 3 [ligand-score: #-1 at-score: 0.35477 r-state: [0] (atom-score: 0.04435) many-atoms-fit: 1 n-atoms: 8] score-trial 4 [ligand-score: #-1 at-score: -1.37078 r-state: [0] (atom-score: -0.17135) many-atoms-fit: 1 n-atoms: 8] score-trial 5 [ligand-score: #-1 at-score: -3.02930 r-state: [0] (atom-score: -0.37866) many-atoms-fit: 1 n-atoms: 8] score-trial 6 [ligand-score: #-1 at-score: 0.57048 r-state: [0] (atom-score: 0.07131) many-atoms-fit: 1 n-atoms: 8] score-trial 7 [ligand-score: #-1 at-score: -0.93318 r-state: [0] (atom-score: -0.11665) many-atoms-fit: 1 n-atoms: 8] score-trial 8 [ligand-score: #-1 at-score: 1.00546 r-state: [0] (atom-score: 0.12568) many-atoms-fit: 1 n-atoms: 8] score-trial 9 [ligand-score: #-1 at-score: -0.20150 r-state: [0] (atom-score: -0.02519) many-atoms-fit: 1 n-atoms: 8] score-trial 10 [ligand-score: #-1 at-score: -0.36835 r-state: [0] (atom-score: -0.04604) many-atoms-fit: 1 n-atoms: 8] score-trial 11 [ligand-score: #-1 at-score: -0.22722 r-state: [0] (atom-score: -0.02840) many-atoms-fit: 1 n-atoms: 8] score-trial 12 [ligand-score: #-1 at-score: 0.00559 r-state: [0] (atom-score: 0.00070) many-atoms-fit: 1 n-atoms: 8] score-trial 13 [ligand-score: #-1 at-score: -1.77924 r-state: [0] (atom-score: -0.22240) many-atoms-fit: 1 n-atoms: 8] score-trial 14 [ligand-score: #-1 at-score: 1.52493 r-state: [0] (atom-score: 0.19062) many-atoms-fit: 1 n-atoms: 8] score-trial 15 [ligand-score: #-1 at-score: -0.58445 r-state: [0] (atom-score: -0.07306) many-atoms-fit: 1 n-atoms: 8] score-trial 16 [ligand-score: #-1 at-score: 0.62296 r-state: [0] (atom-score: 0.07787) many-atoms-fit: 1 n-atoms: 8] score-trial 17 [ligand-score: #-1 at-score: -0.72017 r-state: [0] (atom-score: -0.09002) many-atoms-fit: 1 n-atoms: 8] score-trial 18 [ligand-score: #-1 at-score: 1.11320 r-state: [0] (atom-score: 0.13915) many-atoms-fit: 1 n-atoms: 8] score-trial 19 [ligand-score: #-1 at-score: 1.18090 r-state: [0] (atom-score: 0.14761) many-atoms-fit: 1 n-atoms: 8] score-trial 20 [ligand-score: #-1 at-score: 0.39868 r-state: [0] (atom-score: 0.04984) many-atoms-fit: 1 n-atoms: 8] score-trial 21 [ligand-score: #-1 at-score: -0.99456 r-state: [0] (atom-score: -0.12432) many-atoms-fit: 1 n-atoms: 8] score-trial 22 [ligand-score: #-1 at-score: 0.32067 r-state: [0] (atom-score: 0.04008) many-atoms-fit: 1 n-atoms: 8] score-trial 23 [ligand-score: #-1 at-score: 0.98776 r-state: [0] (atom-score: 0.12347) many-atoms-fit: 1 n-atoms: 8] score-trial 24 [ligand-score: #-1 at-score: -0.05432 r-state: [0] (atom-score: -0.00679) many-atoms-fit: 1 n-atoms: 8] score-trial 25 [ligand-score: #-1 at-score: -2.58241 r-state: [0] (atom-score: -0.32280) many-atoms-fit: 1 n-atoms: 8] score-trial 26 [ligand-score: #-1 at-score: -0.40103 r-state: [0] (atom-score: -0.05013) many-atoms-fit: 1 n-atoms: 8] score-trial 27 [ligand-score: #-1 at-score: -2.70788 r-state: [0] (atom-score: -0.33849) many-atoms-fit: 1 n-atoms: 8] score-trial 28 [ligand-score: #-1 at-score: -0.90015 r-state: [0] (atom-score: -0.11252) many-atoms-fit: 1 n-atoms: 8] score-trial 29 [ligand-score: #-1 at-score: -1.13747 r-state: [0] (atom-score: -0.14218) many-atoms-fit: 1 n-atoms: 8] score-trial 30 [ligand-score: #-1 at-score: -1.41296 r-state: [0] (atom-score: -0.17662) many-atoms-fit: 1 n-atoms: 8] score-trial 31 [ligand-score: #-1 at-score: -1.93664 r-state: [0] (atom-score: -0.24208) many-atoms-fit: 1 n-atoms: 8] score-trial 32 [ligand-score: #-1 at-score: -2.05306 r-state: [0] (atom-score: -0.25663) many-atoms-fit: 1 n-atoms: 8] score-trial 33 [ligand-score: #-1 at-score: -1.71750 r-state: [0] (atom-score: -0.21469) many-atoms-fit: 1 n-atoms: 8] score-trial 34 [ligand-score: #-1 at-score: -0.43306 r-state: [0] (atom-score: -0.05413) many-atoms-fit: 1 n-atoms: 8] score-trial 35 [ligand-score: #-1 at-score: 0.29028 r-state: [0] (atom-score: 0.03629) many-atoms-fit: 1 n-atoms: 8] score-trial 36 [ligand-score: #-1 at-score: -1.05841 r-state: [0] (atom-score: -0.13230) many-atoms-fit: 1 n-atoms: 8] score-trial 37 [ligand-score: #-1 at-score: 1.03831 r-state: [0] (atom-score: 0.12979) many-atoms-fit: 1 n-atoms: 8] score-trial 38 [ligand-score: #-1 at-score: -1.52114 r-state: [0] (atom-score: -0.19014) many-atoms-fit: 1 n-atoms: 8] score-trial 39 [ligand-score: #-1 at-score: -1.62402 r-state: [0] (atom-score: -0.20300) many-atoms-fit: 1 n-atoms: 8] score-trial 40 [ligand-score: #-1 at-score: -0.27877 r-state: [0] (atom-score: -0.03485) many-atoms-fit: 1 n-atoms: 8] score-trial 41 [ligand-score: #-1 at-score: -3.08731 r-state: [0] (atom-score: -0.38591) many-atoms-fit: 1 n-atoms: 8] score-trial 42 [ligand-score: #-1 at-score: -0.06309 r-state: [0] (atom-score: -0.00789) many-atoms-fit: 1 n-atoms: 8] score-trial 43 [ligand-score: #-1 at-score: -2.65133 r-state: [0] (atom-score: -0.33142) many-atoms-fit: 1 n-atoms: 8] score-trial 44 [ligand-score: #-1 at-score: 0.92502 r-state: [0] (atom-score: 0.11563) many-atoms-fit: 1 n-atoms: 8] score-trial 45 [ligand-score: #-1 at-score: -0.23264 r-state: [0] (atom-score: -0.02908) many-atoms-fit: 1 n-atoms: 8] score-trial 46 [ligand-score: #-1 at-score: 0.46005 r-state: [0] (atom-score: 0.05751) many-atoms-fit: 1 n-atoms: 8] score-trial 47 [ligand-score: #-1 at-score: -0.56755 r-state: [0] (atom-score: -0.07094) many-atoms-fit: 1 n-atoms: 8] score-trial 48 [ligand-score: #-1 at-score: -1.00959 r-state: [0] (atom-score: -0.12620) many-atoms-fit: 1 n-atoms: 8] score-trial 49 [ligand-score: #-1 at-score: -2.57364 r-state: [0] (atom-score: -0.32171) many-atoms-fit: 1 n-atoms: 8] score-trial 50 [ligand-score: #-1 at-score: -1.87817 r-state: [0] (atom-score: -0.23477) many-atoms-fit: 1 n-atoms: 8] score-trial 51 [ligand-score: #-1 at-score: -1.89017 r-state: [0] (atom-score: -0.23627) many-atoms-fit: 1 n-atoms: 8] score-trial 52 [ligand-score: #-1 at-score: -1.93250 r-state: [0] (atom-score: -0.24156) many-atoms-fit: 1 n-atoms: 8] score-trial 53 [ligand-score: #-1 at-score: -1.26286 r-state: [0] (atom-score: -0.15786) many-atoms-fit: 1 n-atoms: 8] score-trial 54 [ligand-score: #-1 at-score: -2.37206 r-state: [0] (atom-score: -0.29651) many-atoms-fit: 1 n-atoms: 8] score-trial 55 [ligand-score: #-1 at-score: -0.50177 r-state: [0] (atom-score: -0.06272) many-atoms-fit: 1 n-atoms: 8] score-trial 56 [ligand-score: #-1 at-score: 1.23532 r-state: [0] (atom-score: 0.15442) many-atoms-fit: 1 n-atoms: 8] score-trial 57 [ligand-score: #-1 at-score: -2.00324 r-state: [0] (atom-score: -0.25040) many-atoms-fit: 1 n-atoms: 8] score-trial 58 [ligand-score: #-1 at-score: 0.41820 r-state: [0] (atom-score: 0.05228) many-atoms-fit: 1 n-atoms: 8] score-trial 59 [ligand-score: #-1 at-score: 1.06823 r-state: [0] (atom-score: 0.13353) many-atoms-fit: 1 n-atoms: 8] score-trial 60 [ligand-score: #-1 at-score: -1.28370 r-state: [0] (atom-score: -0.16046) many-atoms-fit: 1 n-atoms: 8] score-trial 61 [ligand-score: #-1 at-score: -1.10915 r-state: [0] (atom-score: -0.13864) many-atoms-fit: 1 n-atoms: 8] score-trial 62 [ligand-score: #-1 at-score: -2.01331 r-state: [0] (atom-score: -0.25166) many-atoms-fit: 1 n-atoms: 8] score-trial 63 [ligand-score: #-1 at-score: -1.23280 r-state: [0] (atom-score: -0.15410) many-atoms-fit: 1 n-atoms: 8] score-trial 64 [ligand-score: #-1 at-score: -0.47823 r-state: [0] (atom-score: -0.05978) many-atoms-fit: 1 n-atoms: 8] score-trial 65 [ligand-score: #-1 at-score: -1.50270 r-state: [0] (atom-score: -0.18784) many-atoms-fit: 1 n-atoms: 8] score-trial 66 [ligand-score: #-1 at-score: -1.43494 r-state: [0] (atom-score: -0.17937) many-atoms-fit: 1 n-atoms: 8] score-trial 67 [ligand-score: #-1 at-score: -2.14969 r-state: [0] (atom-score: -0.26871) many-atoms-fit: 1 n-atoms: 8] score-trial 68 [ligand-score: #-1 at-score: -1.59882 r-state: [0] (atom-score: -0.19985) many-atoms-fit: 1 n-atoms: 8] score-trial 69 [ligand-score: #-1 at-score: -0.16026 r-state: [0] (atom-score: -0.02003) many-atoms-fit: 1 n-atoms: 8] score-trial 70 [ligand-score: #-1 at-score: -1.95085 r-state: [0] (atom-score: -0.24386) many-atoms-fit: 1 n-atoms: 8] score-trial 71 [ligand-score: #-1 at-score: -0.78369 r-state: [0] (atom-score: -0.09796) many-atoms-fit: 1 n-atoms: 8] score-trial 72 [ligand-score: #-1 at-score: -2.49223 r-state: [0] (atom-score: -0.31153) many-atoms-fit: 1 n-atoms: 8] score-trial 73 [ligand-score: #-1 at-score: -0.23832 r-state: [0] (atom-score: -0.02979) many-atoms-fit: 1 n-atoms: 8] score-trial 74 [ligand-score: #-1 at-score: -1.77842 r-state: [0] (atom-score: -0.22230) many-atoms-fit: 1 n-atoms: 8] score-trial 75 [ligand-score: #-1 at-score: -0.66447 r-state: [0] (atom-score: -0.08306) many-atoms-fit: 1 n-atoms: 8] score-trial 76 [ligand-score: #-1 at-score: 0.97473 r-state: [0] (atom-score: 0.12184) many-atoms-fit: 1 n-atoms: 8] score-trial 77 [ligand-score: #-1 at-score: -0.47526 r-state: [0] (atom-score: -0.05941) many-atoms-fit: 1 n-atoms: 8] score-trial 78 [ligand-score: #-1 at-score: 1.56090 r-state: [0] (atom-score: 0.19511) many-atoms-fit: 1 n-atoms: 8] score-trial 79 [ligand-score: #-1 at-score: -2.14230 r-state: [0] (atom-score: -0.26779) many-atoms-fit: 1 n-atoms: 8] score-trial 80 [ligand-score: #-1 at-score: -1.76332 r-state: [0] (atom-score: -0.22041) many-atoms-fit: 1 n-atoms: 8] score-trial 81 [ligand-score: #-1 at-score: -0.76029 r-state: [0] (atom-score: -0.09504) many-atoms-fit: 1 n-atoms: 8] score-trial 82 [ligand-score: #-1 at-score: -1.62034 r-state: [0] (atom-score: -0.20254) many-atoms-fit: 1 n-atoms: 8] score-trial 83 [ligand-score: #-1 at-score: 0.13288 r-state: [0] (atom-score: 0.01661) many-atoms-fit: 1 n-atoms: 8] score-trial 84 [ligand-score: #-1 at-score: 0.13842 r-state: [0] (atom-score: 0.01730) many-atoms-fit: 1 n-atoms: 8] score-trial 85 [ligand-score: #-1 at-score: -2.21227 r-state: [0] (atom-score: -0.27653) many-atoms-fit: 1 n-atoms: 8] score-trial 86 [ligand-score: #-1 at-score: -0.57269 r-state: [0] (atom-score: -0.07159) many-atoms-fit: 1 n-atoms: 8] score-trial 87 [ligand-score: #-1 at-score: -2.66570 r-state: [0] (atom-score: -0.33321) many-atoms-fit: 1 n-atoms: 8] score-trial 88 [ligand-score: #-1 at-score: -0.34302 r-state: [0] (atom-score: -0.04288) many-atoms-fit: 1 n-atoms: 8] score-trial 89 [ligand-score: #-1 at-score: -2.02073 r-state: [0] (atom-score: -0.25259) many-atoms-fit: 1 n-atoms: 8] score-trial 90 [ligand-score: #-1 at-score: -1.87816 r-state: [0] (atom-score: -0.23477) many-atoms-fit: 1 n-atoms: 8] score-trial 91 [ligand-score: #-1 at-score: -1.14489 r-state: [0] (atom-score: -0.14311) many-atoms-fit: 1 n-atoms: 8] score-trial 92 [ligand-score: #-1 at-score: -1.08433 r-state: [0] (atom-score: -0.13554) many-atoms-fit: 1 n-atoms: 8] score-trial 93 [ligand-score: #-1 at-score: -1.92155 r-state: [0] (atom-score: -0.24019) many-atoms-fit: 1 n-atoms: 8] score-trial 94 [ligand-score: #-1 at-score: 0.09098 r-state: [0] (atom-score: 0.01137) many-atoms-fit: 1 n-atoms: 8] score-trial 95 [ligand-score: #-1 at-score: -0.57427 r-state: [0] (atom-score: -0.07178) many-atoms-fit: 1 n-atoms: 8] score-trial 96 [ligand-score: #-1 at-score: -1.50458 r-state: [0] (atom-score: -0.18807) many-atoms-fit: 1 n-atoms: 8] score-trial 97 [ligand-score: #-1 at-score: -0.19947 r-state: [0] (atom-score: -0.02493) many-atoms-fit: 1 n-atoms: 8] score-trial 98 [ligand-score: #-1 at-score: -1.49995 r-state: [0] (atom-score: -0.18749) many-atoms-fit: 1 n-atoms: 8] score-trial 99 [ligand-score: #-1 at-score: -2.48456 r-state: [0] (atom-score: -0.31057) many-atoms-fit: 1 n-atoms: 8] score-trial 100 [ligand-score: #-1 at-score: 0.34831 r-state: [0] (atom-score: 0.04354) many-atoms-fit: 1 n-atoms: 8] score-trial 101 [ligand-score: #-1 at-score: 2.23556 r-state: [0] (atom-score: 0.27944) many-atoms-fit: 1 n-atoms: 8] score-trial 102 [ligand-score: #-1 at-score: 0.88606 r-state: [0] (atom-score: 0.11076) many-atoms-fit: 1 n-atoms: 8] score-trial 103 [ligand-score: #-1 at-score: 1.70126 r-state: [0] (atom-score: 0.21266) many-atoms-fit: 1 n-atoms: 8] score-trial 104 [ligand-score: #-1 at-score: -0.50272 r-state: [0] (atom-score: -0.06284) many-atoms-fit: 1 n-atoms: 8] score-trial 105 [ligand-score: #-1 at-score: -0.62970 r-state: [0] (atom-score: -0.07871) many-atoms-fit: 1 n-atoms: 8] score-trial 106 [ligand-score: #-1 at-score: 1.70242 r-state: [0] (atom-score: 0.21280) many-atoms-fit: 1 n-atoms: 8] score-trial 107 [ligand-score: #-1 at-score: -0.88114 r-state: [0] (atom-score: -0.11014) many-atoms-fit: 1 n-atoms: 8] score-trial 108 [ligand-score: #-1 at-score: -0.73966 r-state: [0] (atom-score: -0.09246) many-atoms-fit: 1 n-atoms: 8] score-trial 109 [ligand-score: #-1 at-score: -1.41706 r-state: [0] (atom-score: -0.17713) many-atoms-fit: 1 n-atoms: 8] score-trial 110 [ligand-score: #-1 at-score: 0.41145 r-state: [0] (atom-score: 0.05143) many-atoms-fit: 1 n-atoms: 8] score-trial 111 [ligand-score: #-1 at-score: -0.29433 r-state: [0] (atom-score: -0.03679) many-atoms-fit: 1 n-atoms: 8] score-trial 112 [ligand-score: #-1 at-score: -1.00470 r-state: [0] (atom-score: -0.12559) many-atoms-fit: 1 n-atoms: 8] score-trial 113 [ligand-score: #-1 at-score: -0.44932 r-state: [0] (atom-score: -0.05617) many-atoms-fit: 1 n-atoms: 8] score-trial 114 [ligand-score: #-1 at-score: -1.69864 r-state: [0] (atom-score: -0.21233) many-atoms-fit: 1 n-atoms: 8] score-trial 115 [ligand-score: #-1 at-score: -0.66762 r-state: [0] (atom-score: -0.08345) many-atoms-fit: 1 n-atoms: 8] score-trial 116 [ligand-score: #-1 at-score: -1.74570 r-state: [0] (atom-score: -0.21821) many-atoms-fit: 1 n-atoms: 8] score-trial 117 [ligand-score: #-1 at-score: -2.36770 r-state: [0] (atom-score: -0.29596) many-atoms-fit: 1 n-atoms: 8] score-trial 118 [ligand-score: #-1 at-score: -1.73740 r-state: [0] (atom-score: -0.21717) many-atoms-fit: 1 n-atoms: 8] score-trial 119 [ligand-score: #-1 at-score: -0.27408 r-state: [0] (atom-score: -0.03426) many-atoms-fit: 1 n-atoms: 8] score-trial 120 [ligand-score: #-1 at-score: -1.78237 r-state: [0] (atom-score: -0.22280) many-atoms-fit: 1 n-atoms: 8] score-trial 121 [ligand-score: #-1 at-score: -2.75786 r-state: [0] (atom-score: -0.34473) many-atoms-fit: 1 n-atoms: 8] score-trial 122 [ligand-score: #-1 at-score: 1.59728 r-state: [0] (atom-score: 0.19966) many-atoms-fit: 1 n-atoms: 8] score-trial 123 [ligand-score: #-1 at-score: -0.61316 r-state: [0] (atom-score: -0.07664) many-atoms-fit: 1 n-atoms: 8] score-trial 124 [ligand-score: #-1 at-score: -1.95644 r-state: [0] (atom-score: -0.24456) many-atoms-fit: 1 n-atoms: 8] score-trial 125 [ligand-score: #-1 at-score: 0.57350 r-state: [0] (atom-score: 0.07169) many-atoms-fit: 1 n-atoms: 8] score-trial 126 [ligand-score: #-1 at-score: 1.19384 r-state: [0] (atom-score: 0.14923) many-atoms-fit: 1 n-atoms: 8] score-trial 127 [ligand-score: #-1 at-score: -1.86532 r-state: [0] (atom-score: -0.23316) many-atoms-fit: 1 n-atoms: 8] score-trial 128 [ligand-score: #-1 at-score: -1.24629 r-state: [0] (atom-score: -0.15579) many-atoms-fit: 1 n-atoms: 8] score-trial 129 [ligand-score: #-1 at-score: -1.50337 r-state: [0] (atom-score: -0.18792) many-atoms-fit: 1 n-atoms: 8] score-trial 130 [ligand-score: #-1 at-score: -0.62923 r-state: [0] (atom-score: -0.07865) many-atoms-fit: 1 n-atoms: 8] score-trial 131 [ligand-score: #-1 at-score: -0.59959 r-state: [0] (atom-score: -0.07495) many-atoms-fit: 1 n-atoms: 8] score-trial 132 [ligand-score: #-1 at-score: -2.77786 r-state: [0] (atom-score: -0.34723) many-atoms-fit: 1 n-atoms: 8] score-trial 133 [ligand-score: #-1 at-score: 0.32919 r-state: [0] (atom-score: 0.04115) many-atoms-fit: 1 n-atoms: 8] score-trial 134 [ligand-score: #-1 at-score: -2.14766 r-state: [0] (atom-score: -0.26846) many-atoms-fit: 1 n-atoms: 8] score-trial 135 [ligand-score: #-1 at-score: 2.39346 r-state: [0] (atom-score: 0.29918) many-atoms-fit: 1 n-atoms: 8] score-trial 136 [ligand-score: #-1 at-score: -1.49637 r-state: [0] (atom-score: -0.18705) many-atoms-fit: 1 n-atoms: 8] score-trial 137 [ligand-score: #-1 at-score: -0.18197 r-state: [0] (atom-score: -0.02275) many-atoms-fit: 1 n-atoms: 8] score-trial 138 [ligand-score: #-1 at-score: 0.77009 r-state: [0] (atom-score: 0.09626) many-atoms-fit: 1 n-atoms: 8] score-trial 139 [ligand-score: #-1 at-score: 0.91075 r-state: [0] (atom-score: 0.11384) many-atoms-fit: 1 n-atoms: 8] score-trial 140 [ligand-score: #-1 at-score: -0.83163 r-state: [0] (atom-score: -0.10395) many-atoms-fit: 1 n-atoms: 8] score-trial 141 [ligand-score: #-1 at-score: -3.12075 r-state: [0] (atom-score: -0.39009) many-atoms-fit: 1 n-atoms: 8] score-trial 142 [ligand-score: #-1 at-score: -2.08016 r-state: [0] (atom-score: -0.26002) many-atoms-fit: 1 n-atoms: 8] score-trial 143 [ligand-score: #-1 at-score: 0.92084 r-state: [0] (atom-score: 0.11510) many-atoms-fit: 1 n-atoms: 8] score-trial 144 [ligand-score: #-1 at-score: -1.15698 r-state: [0] (atom-score: -0.14462) many-atoms-fit: 1 n-atoms: 8] score-trial 145 [ligand-score: #-1 at-score: -0.55102 r-state: [0] (atom-score: -0.06888) many-atoms-fit: 1 n-atoms: 8] score-trial 146 [ligand-score: #-1 at-score: -1.86502 r-state: [0] (atom-score: -0.23313) many-atoms-fit: 1 n-atoms: 8] score-trial 147 [ligand-score: #-1 at-score: 1.27575 r-state: [0] (atom-score: 0.15947) many-atoms-fit: 1 n-atoms: 8] score-trial 148 [ligand-score: #-1 at-score: -0.65062 r-state: [0] (atom-score: -0.08133) many-atoms-fit: 1 n-atoms: 8] score-trial 149 [ligand-score: #-1 at-score: -0.07767 r-state: [0] (atom-score: -0.00971) many-atoms-fit: 1 n-atoms: 8] score-trial 150 [ligand-score: #-1 at-score: -0.75461 r-state: [0] (atom-score: -0.09433) many-atoms-fit: 1 n-atoms: 8] score-trial 151 [ligand-score: #-1 at-score: -1.53733 r-state: [0] (atom-score: -0.19217) many-atoms-fit: 1 n-atoms: 8] score-trial 152 [ligand-score: #-1 at-score: -0.48037 r-state: [0] (atom-score: -0.06005) many-atoms-fit: 1 n-atoms: 8] score-trial 153 [ligand-score: #-1 at-score: 1.11157 r-state: [0] (atom-score: 0.13895) many-atoms-fit: 1 n-atoms: 8] score-trial 154 [ligand-score: #-1 at-score: -0.34433 r-state: [0] (atom-score: -0.04304) many-atoms-fit: 1 n-atoms: 8] score-trial 155 [ligand-score: #-1 at-score: -0.37875 r-state: [0] (atom-score: -0.04734) many-atoms-fit: 1 n-atoms: 8] score-trial 156 [ligand-score: #-1 at-score: -0.61179 r-state: [0] (atom-score: -0.07647) many-atoms-fit: 1 n-atoms: 8] score-trial 157 [ligand-score: #-1 at-score: 1.27586 r-state: [0] (atom-score: 0.15948) many-atoms-fit: 1 n-atoms: 8] score-trial 158 [ligand-score: #-1 at-score: -0.55619 r-state: [0] (atom-score: -0.06952) many-atoms-fit: 1 n-atoms: 8] score-trial 159 [ligand-score: #-1 at-score: 0.75660 r-state: [0] (atom-score: 0.09458) many-atoms-fit: 1 n-atoms: 8] score-trial 160 [ligand-score: #-1 at-score: -1.46250 r-state: [0] (atom-score: -0.18281) many-atoms-fit: 1 n-atoms: 8] score-trial 161 [ligand-score: #-1 at-score: -0.62314 r-state: [0] (atom-score: -0.07789) many-atoms-fit: 1 n-atoms: 8] score-trial 162 [ligand-score: #-1 at-score: -1.38393 r-state: [0] (atom-score: -0.17299) many-atoms-fit: 1 n-atoms: 8] score-trial 163 [ligand-score: #-1 at-score: 0.38420 r-state: [0] (atom-score: 0.04803) many-atoms-fit: 1 n-atoms: 8] score-trial 164 [ligand-score: #-1 at-score: -1.19691 r-state: [0] (atom-score: -0.14961) many-atoms-fit: 1 n-atoms: 8] score-trial 165 [ligand-score: #-1 at-score: 1.36559 r-state: [0] (atom-score: 0.17070) many-atoms-fit: 1 n-atoms: 8] score-trial 166 [ligand-score: #-1 at-score: -1.42130 r-state: [0] (atom-score: -0.17766) many-atoms-fit: 1 n-atoms: 8] score-trial 167 [ligand-score: #-1 at-score: 0.45516 r-state: [0] (atom-score: 0.05690) many-atoms-fit: 1 n-atoms: 8] score-trial 168 [ligand-score: #-1 at-score: 0.90057 r-state: [0] (atom-score: 0.11257) many-atoms-fit: 1 n-atoms: 8] score-trial 169 [ligand-score: #-1 at-score: -0.48252 r-state: [0] (atom-score: -0.06032) many-atoms-fit: 1 n-atoms: 8] score-trial 170 [ligand-score: #-1 at-score: 0.87827 r-state: [0] (atom-score: 0.10978) many-atoms-fit: 1 n-atoms: 8] score-trial 171 [ligand-score: #-1 at-score: 0.02808 r-state: [0] (atom-score: 0.00351) many-atoms-fit: 1 n-atoms: 8] score-trial 172 [ligand-score: #-1 at-score: -2.36054 r-state: [0] (atom-score: -0.29507) many-atoms-fit: 1 n-atoms: 8] score-trial 173 [ligand-score: #-1 at-score: -1.44297 r-state: [0] (atom-score: -0.18037) many-atoms-fit: 1 n-atoms: 8] score-trial 174 [ligand-score: #-1 at-score: 0.22951 r-state: [0] (atom-score: 0.02869) many-atoms-fit: 1 n-atoms: 8] score-trial 175 [ligand-score: #-1 at-score: -1.05746 r-state: [0] (atom-score: -0.13218) many-atoms-fit: 1 n-atoms: 8] score-trial 176 [ligand-score: #-1 at-score: -0.81525 r-state: [0] (atom-score: -0.10191) many-atoms-fit: 1 n-atoms: 8] score-trial 177 [ligand-score: #-1 at-score: -1.08584 r-state: [0] (atom-score: -0.13573) many-atoms-fit: 1 n-atoms: 8] score-trial 178 [ligand-score: #-1 at-score: 1.31007 r-state: [0] (atom-score: 0.16376) many-atoms-fit: 1 n-atoms: 8] score-trial 179 [ligand-score: #-1 at-score: -0.53519 r-state: [0] (atom-score: -0.06690) many-atoms-fit: 1 n-atoms: 8] score-trial 180 [ligand-score: #-1 at-score: -2.08427 r-state: [0] (atom-score: -0.26053) many-atoms-fit: 1 n-atoms: 8] score-trial 181 [ligand-score: #-1 at-score: -2.13139 r-state: [0] (atom-score: -0.26642) many-atoms-fit: 1 n-atoms: 8] score-trial 182 [ligand-score: #-1 at-score: 0.59721 r-state: [0] (atom-score: 0.07465) many-atoms-fit: 1 n-atoms: 8] score-trial 183 [ligand-score: #-1 at-score: -1.71210 r-state: [0] (atom-score: -0.21401) many-atoms-fit: 1 n-atoms: 8] score-trial 184 [ligand-score: #-1 at-score: -2.19013 r-state: [0] (atom-score: -0.27377) many-atoms-fit: 1 n-atoms: 8] score-trial 185 [ligand-score: #-1 at-score: -1.30050 r-state: [0] (atom-score: -0.16256) many-atoms-fit: 1 n-atoms: 8] score-trial 186 [ligand-score: #-1 at-score: 0.14570 r-state: [0] (atom-score: 0.01821) many-atoms-fit: 1 n-atoms: 8] score-trial 187 [ligand-score: #-1 at-score: -2.13751 r-state: [0] (atom-score: -0.26719) many-atoms-fit: 1 n-atoms: 8] score-trial 188 [ligand-score: #-1 at-score: -1.91857 r-state: [0] (atom-score: -0.23982) many-atoms-fit: 1 n-atoms: 8] score-trial 189 [ligand-score: #-1 at-score: 0.28110 r-state: [0] (atom-score: 0.03514) many-atoms-fit: 1 n-atoms: 8] score-trial 190 [ligand-score: #-1 at-score: -0.20226 r-state: [0] (atom-score: -0.02528) many-atoms-fit: 1 n-atoms: 8] score-trial 191 [ligand-score: #-1 at-score: -1.45266 r-state: [0] (atom-score: -0.18158) many-atoms-fit: 1 n-atoms: 8] score-trial 192 [ligand-score: #-1 at-score: -2.76635 r-state: [0] (atom-score: -0.34579) many-atoms-fit: 1 n-atoms: 8] score-trial 193 [ligand-score: #-1 at-score: 0.29924 r-state: [0] (atom-score: 0.03741) many-atoms-fit: 1 n-atoms: 8] score-trial 194 [ligand-score: #-1 at-score: 2.12940 r-state: [0] (atom-score: 0.26617) many-atoms-fit: 1 n-atoms: 8] score-trial 195 [ligand-score: #-1 at-score: -0.93147 r-state: [0] (atom-score: -0.11643) many-atoms-fit: 1 n-atoms: 8] score-trial 196 [ligand-score: #-1 at-score: 0.41153 r-state: [0] (atom-score: 0.05144) many-atoms-fit: 1 n-atoms: 8] score-trial 197 [ligand-score: #-1 at-score: -1.70253 r-state: [0] (atom-score: -0.21282) many-atoms-fit: 1 n-atoms: 8] score-trial 198 [ligand-score: #-1 at-score: -0.82781 r-state: [0] (atom-score: -0.10348) many-atoms-fit: 1 n-atoms: 8] score-trial 199 [ligand-score: #-1 at-score: 0.63986 r-state: [0] (atom-score: 0.07998) many-atoms-fit: 1 n-atoms: 8] score-trial 200 [ligand-score: #-1 at-score: -0.51121 r-state: [0] (atom-score: -0.06390) many-atoms-fit: 1 n-atoms: 8] score-trial 201 [ligand-score: #-1 at-score: 0.41899 r-state: [0] (atom-score: 0.05237) many-atoms-fit: 1 n-atoms: 8] score-trial 202 [ligand-score: #-1 at-score: -1.11368 r-state: [0] (atom-score: -0.13921) many-atoms-fit: 1 n-atoms: 8] score-trial 203 [ligand-score: #-1 at-score: -1.34349 r-state: [0] (atom-score: -0.16794) many-atoms-fit: 1 n-atoms: 8] score-trial 204 [ligand-score: #-1 at-score: -1.07654 r-state: [0] (atom-score: -0.13457) many-atoms-fit: 1 n-atoms: 8] score-trial 205 [ligand-score: #-1 at-score: -1.36636 r-state: [0] (atom-score: -0.17080) many-atoms-fit: 1 n-atoms: 8] score-trial 206 [ligand-score: #-1 at-score: -1.64101 r-state: [0] (atom-score: -0.20513) many-atoms-fit: 1 n-atoms: 8] score-trial 207 [ligand-score: #-1 at-score: 0.38331 r-state: [0] (atom-score: 0.04791) many-atoms-fit: 1 n-atoms: 8] score-trial 208 [ligand-score: #-1 at-score: -0.43388 r-state: [0] (atom-score: -0.05424) many-atoms-fit: 1 n-atoms: 8] score-trial 209 [ligand-score: #-1 at-score: 1.88890 r-state: [0] (atom-score: 0.23611) many-atoms-fit: 1 n-atoms: 8] score-trial 210 [ligand-score: #-1 at-score: 0.33241 r-state: [0] (atom-score: 0.04155) many-atoms-fit: 1 n-atoms: 8] score-trial 211 [ligand-score: #-1 at-score: 0.88848 r-state: [0] (atom-score: 0.11106) many-atoms-fit: 1 n-atoms: 8] score-trial 212 [ligand-score: #-1 at-score: -0.96721 r-state: [0] (atom-score: -0.12090) many-atoms-fit: 1 n-atoms: 8] score-trial 213 [ligand-score: #-1 at-score: -1.48560 r-state: [0] (atom-score: -0.18570) many-atoms-fit: 1 n-atoms: 8] score-trial 214 [ligand-score: #-1 at-score: -2.37596 r-state: [0] (atom-score: -0.29699) many-atoms-fit: 1 n-atoms: 8] score-trial 215 [ligand-score: #-1 at-score: -1.57109 r-state: [0] (atom-score: -0.19639) many-atoms-fit: 1 n-atoms: 8] score-trial 216 [ligand-score: #-1 at-score: -0.25365 r-state: [0] (atom-score: -0.03171) many-atoms-fit: 1 n-atoms: 8] score-trial 217 [ligand-score: #-1 at-score: 0.33416 r-state: [0] (atom-score: 0.04177) many-atoms-fit: 1 n-atoms: 8] score-trial 218 [ligand-score: #-1 at-score: -0.03240 r-state: [0] (atom-score: -0.00405) many-atoms-fit: 1 n-atoms: 8] score-trial 219 [ligand-score: #-1 at-score: -0.67332 r-state: [0] (atom-score: -0.08417) many-atoms-fit: 1 n-atoms: 8] score-trial 220 [ligand-score: #-1 at-score: -1.13920 r-state: [0] (atom-score: -0.14240) many-atoms-fit: 1 n-atoms: 8] score-trial 221 [ligand-score: #-1 at-score: -2.54360 r-state: [0] (atom-score: -0.31795) many-atoms-fit: 1 n-atoms: 8] score-trial 222 [ligand-score: #-1 at-score: -3.23535 r-state: [0] (atom-score: -0.40442) many-atoms-fit: 1 n-atoms: 8] score-trial 223 [ligand-score: #-1 at-score: -1.08255 r-state: [0] (atom-score: -0.13532) many-atoms-fit: 1 n-atoms: 8] score-trial 224 [ligand-score: #-1 at-score: -0.09651 r-state: [0] (atom-score: -0.01206) many-atoms-fit: 1 n-atoms: 8] score-trial 225 [ligand-score: #-1 at-score: 0.78692 r-state: [0] (atom-score: 0.09837) many-atoms-fit: 1 n-atoms: 8] score-trial 226 [ligand-score: #-1 at-score: -1.06772 r-state: [0] (atom-score: -0.13347) many-atoms-fit: 1 n-atoms: 8] score-trial 227 [ligand-score: #-1 at-score: -1.66431 r-state: [0] (atom-score: -0.20804) many-atoms-fit: 1 n-atoms: 8] score-trial 228 [ligand-score: #-1 at-score: -1.33012 r-state: [0] (atom-score: -0.16626) many-atoms-fit: 1 n-atoms: 8] score-trial 229 [ligand-score: #-1 at-score: -2.03562 r-state: [0] (atom-score: -0.25445) many-atoms-fit: 1 n-atoms: 8] score-trial 230 [ligand-score: #-1 at-score: 2.40974 r-state: [0] (atom-score: 0.30122) many-atoms-fit: 1 n-atoms: 8] score-trial 231 [ligand-score: #-1 at-score: -2.30933 r-state: [0] (atom-score: -0.28867) many-atoms-fit: 1 n-atoms: 8] score-trial 232 [ligand-score: #-1 at-score: 0.54293 r-state: [0] (atom-score: 0.06787) many-atoms-fit: 1 n-atoms: 8] score-trial 233 [ligand-score: #-1 at-score: -0.39826 r-state: [0] (atom-score: -0.04978) many-atoms-fit: 1 n-atoms: 8] score-trial 234 [ligand-score: #-1 at-score: -0.54525 r-state: [0] (atom-score: -0.06816) many-atoms-fit: 1 n-atoms: 8] score-trial 235 [ligand-score: #-1 at-score: -1.43375 r-state: [0] (atom-score: -0.17922) many-atoms-fit: 1 n-atoms: 8] score-trial 236 [ligand-score: #-1 at-score: 1.25551 r-state: [0] (atom-score: 0.15694) many-atoms-fit: 1 n-atoms: 8] score-trial 237 [ligand-score: #-1 at-score: -1.36715 r-state: [0] (atom-score: -0.17089) many-atoms-fit: 1 n-atoms: 8] score-trial 238 [ligand-score: #-1 at-score: 0.03157 r-state: [0] (atom-score: 0.00395) many-atoms-fit: 1 n-atoms: 8] score-trial 239 [ligand-score: #-1 at-score: -2.52968 r-state: [0] (atom-score: -0.31621) many-atoms-fit: 1 n-atoms: 8] score-trial 240 [ligand-score: #-1 at-score: -0.63285 r-state: [0] (atom-score: -0.07911) many-atoms-fit: 1 n-atoms: 8] score-trial 241 [ligand-score: #-1 at-score: 1.66029 r-state: [0] (atom-score: 0.20754) many-atoms-fit: 1 n-atoms: 8] score-trial 242 [ligand-score: #-1 at-score: 1.59930 r-state: [0] (atom-score: 0.19991) many-atoms-fit: 1 n-atoms: 8] score-trial 243 [ligand-score: #-1 at-score: -2.18144 r-state: [0] (atom-score: -0.27268) many-atoms-fit: 1 n-atoms: 8] score-trial 244 [ligand-score: #-1 at-score: -0.14171 r-state: [0] (atom-score: -0.01771) many-atoms-fit: 1 n-atoms: 8] score-trial 245 [ligand-score: #-1 at-score: 1.51315 r-state: [0] (atom-score: 0.18914) many-atoms-fit: 1 n-atoms: 8] score-trial 246 [ligand-score: #-1 at-score: 0.17583 r-state: [0] (atom-score: 0.02198) many-atoms-fit: 1 n-atoms: 8] score-trial 247 [ligand-score: #-1 at-score: 0.80641 r-state: [0] (atom-score: 0.10080) many-atoms-fit: 1 n-atoms: 8] score-trial 248 [ligand-score: #-1 at-score: 0.83604 r-state: [0] (atom-score: 0.10450) many-atoms-fit: 1 n-atoms: 8] score-trial 249 [ligand-score: #-1 at-score: 0.49299 r-state: [0] (atom-score: 0.06162) many-atoms-fit: 1 n-atoms: 8] score-trial 250 [ligand-score: #-1 at-score: 0.65507 r-state: [0] (atom-score: 0.08188) many-atoms-fit: 1 n-atoms: 8] score-trial 251 [ligand-score: #-1 at-score: 1.25605 r-state: [0] (atom-score: 0.15701) many-atoms-fit: 1 n-atoms: 8] score-trial 252 [ligand-score: #-1 at-score: 0.31036 r-state: [0] (atom-score: 0.03880) many-atoms-fit: 1 n-atoms: 8] score-trial 253 [ligand-score: #-1 at-score: -2.11923 r-state: [0] (atom-score: -0.26490) many-atoms-fit: 1 n-atoms: 8] score-trial 254 [ligand-score: #-1 at-score: -0.86087 r-state: [0] (atom-score: -0.10761) many-atoms-fit: 1 n-atoms: 8] score-trial 255 [ligand-score: #-1 at-score: -2.12747 r-state: [0] (atom-score: -0.26593) many-atoms-fit: 1 n-atoms: 8] score-trial 256 [ligand-score: #-1 at-score: -0.73600 r-state: [0] (atom-score: -0.09200) many-atoms-fit: 1 n-atoms: 8] score-trial 257 [ligand-score: #-1 at-score: -3.25600 r-state: [0] (atom-score: -0.40700) many-atoms-fit: 1 n-atoms: 8] score-trial 258 [ligand-score: #-1 at-score: -2.19712 r-state: [0] (atom-score: -0.27464) many-atoms-fit: 1 n-atoms: 8] score-trial 259 [ligand-score: #-1 at-score: -1.80350 r-state: [0] (atom-score: -0.22544) many-atoms-fit: 1 n-atoms: 8] score-trial 260 [ligand-score: #-1 at-score: -0.62904 r-state: [0] (atom-score: -0.07863) many-atoms-fit: 1 n-atoms: 8] score-trial 261 [ligand-score: #-1 at-score: 1.73609 r-state: [0] (atom-score: 0.21701) many-atoms-fit: 1 n-atoms: 8] score-trial 262 [ligand-score: #-1 at-score: 1.17359 r-state: [0] (atom-score: 0.14670) many-atoms-fit: 1 n-atoms: 8] score-trial 263 [ligand-score: #-1 at-score: -0.29944 r-state: [0] (atom-score: -0.03743) many-atoms-fit: 1 n-atoms: 8] score-trial 264 [ligand-score: #-1 at-score: -2.82336 r-state: [0] (atom-score: -0.35292) many-atoms-fit: 1 n-atoms: 8] score-trial 265 [ligand-score: #-1 at-score: -0.63935 r-state: [0] (atom-score: -0.07992) many-atoms-fit: 1 n-atoms: 8] score-trial 266 [ligand-score: #-1 at-score: 0.02683 r-state: [0] (atom-score: 0.00335) many-atoms-fit: 1 n-atoms: 8] score-trial 267 [ligand-score: #-1 at-score: -1.42457 r-state: [0] (atom-score: -0.17807) many-atoms-fit: 1 n-atoms: 8] score-trial 268 [ligand-score: #-1 at-score: -0.41268 r-state: [0] (atom-score: -0.05159) many-atoms-fit: 1 n-atoms: 8] score-trial 269 [ligand-score: #-1 at-score: 1.12894 r-state: [0] (atom-score: 0.14112) many-atoms-fit: 1 n-atoms: 8] score-trial 270 [ligand-score: #-1 at-score: 0.84817 r-state: [0] (atom-score: 0.10602) many-atoms-fit: 1 n-atoms: 8] score-trial 271 [ligand-score: #-1 at-score: 0.74197 r-state: [0] (atom-score: 0.09275) many-atoms-fit: 1 n-atoms: 8] score-trial 272 [ligand-score: #-1 at-score: -2.78100 r-state: [0] (atom-score: -0.34763) many-atoms-fit: 1 n-atoms: 8] score-trial 273 [ligand-score: #-1 at-score: 0.98731 r-state: [0] (atom-score: 0.12341) many-atoms-fit: 1 n-atoms: 8] score-trial 274 [ligand-score: #-1 at-score: 0.31816 r-state: [0] (atom-score: 0.03977) many-atoms-fit: 1 n-atoms: 8] score-trial 275 [ligand-score: #-1 at-score: -0.74420 r-state: [0] (atom-score: -0.09302) many-atoms-fit: 1 n-atoms: 8] score-trial 276 [ligand-score: #-1 at-score: -1.30285 r-state: [0] (atom-score: -0.16286) many-atoms-fit: 1 n-atoms: 8] score-trial 277 [ligand-score: #-1 at-score: -1.89509 r-state: [0] (atom-score: -0.23689) many-atoms-fit: 1 n-atoms: 8] score-trial 278 [ligand-score: #-1 at-score: 0.91979 r-state: [0] (atom-score: 0.11497) many-atoms-fit: 1 n-atoms: 8] score-trial 279 [ligand-score: #-1 at-score: 0.35271 r-state: [0] (atom-score: 0.04409) many-atoms-fit: 1 n-atoms: 8] score-trial 280 [ligand-score: #-1 at-score: -2.08851 r-state: [0] (atom-score: -0.26106) many-atoms-fit: 1 n-atoms: 8] score-trial 281 [ligand-score: #-1 at-score: -0.10518 r-state: [0] (atom-score: -0.01315) many-atoms-fit: 1 n-atoms: 8] score-trial 282 [ligand-score: #-1 at-score: -2.19485 r-state: [0] (atom-score: -0.27436) many-atoms-fit: 1 n-atoms: 8] score-trial 283 [ligand-score: #-1 at-score: -1.03044 r-state: [0] (atom-score: -0.12881) many-atoms-fit: 1 n-atoms: 8] score-trial 284 [ligand-score: #-1 at-score: 1.53407 r-state: [0] (atom-score: 0.19176) many-atoms-fit: 1 n-atoms: 8] score-trial 285 [ligand-score: #-1 at-score: -1.03933 r-state: [0] (atom-score: -0.12992) many-atoms-fit: 1 n-atoms: 8] score-trial 286 [ligand-score: #-1 at-score: -0.54192 r-state: [0] (atom-score: -0.06774) many-atoms-fit: 1 n-atoms: 8] score-trial 287 [ligand-score: #-1 at-score: -0.23805 r-state: [0] (atom-score: -0.02976) many-atoms-fit: 1 n-atoms: 8] score-trial 288 [ligand-score: #-1 at-score: -2.21131 r-state: [0] (atom-score: -0.27641) many-atoms-fit: 1 n-atoms: 8] score-trial 289 [ligand-score: #-1 at-score: -1.67356 r-state: [0] (atom-score: -0.20920) many-atoms-fit: 1 n-atoms: 8] score-trial 290 [ligand-score: #-1 at-score: -0.40628 r-state: [0] (atom-score: -0.05078) many-atoms-fit: 1 n-atoms: 8] score-trial 291 [ligand-score: #-1 at-score: 0.80097 r-state: [0] (atom-score: 0.10012) many-atoms-fit: 1 n-atoms: 8] score-trial 292 [ligand-score: #-1 at-score: -1.07776 r-state: [0] (atom-score: -0.13472) many-atoms-fit: 1 n-atoms: 8] score-trial 293 [ligand-score: #-1 at-score: -0.64460 r-state: [0] (atom-score: -0.08058) many-atoms-fit: 1 n-atoms: 8] score-trial 294 [ligand-score: #-1 at-score: -1.42827 r-state: [0] (atom-score: -0.17853) many-atoms-fit: 1 n-atoms: 8] score-trial 295 [ligand-score: #-1 at-score: -0.40011 r-state: [0] (atom-score: -0.05001) many-atoms-fit: 1 n-atoms: 8] score-trial 296 [ligand-score: #-1 at-score: -0.33574 r-state: [0] (atom-score: -0.04197) many-atoms-fit: 1 n-atoms: 8] score-trial 297 [ligand-score: #-1 at-score: 0.12994 r-state: [0] (atom-score: 0.01624) many-atoms-fit: 1 n-atoms: 8] score-trial 298 [ligand-score: #-1 at-score: -0.96030 r-state: [0] (atom-score: -0.12004) many-atoms-fit: 1 n-atoms: 8] score-trial 299 [ligand-score: #-1 at-score: -0.50388 r-state: [0] (atom-score: -0.06299) many-atoms-fit: 1 n-atoms: 8] score-trial 300 [ligand-score: #-1 at-score: -0.50257 r-state: [0] (atom-score: -0.06282) many-atoms-fit: 1 n-atoms: 8] score-trial 301 [ligand-score: #-1 at-score: -0.86786 r-state: [0] (atom-score: -0.10848) many-atoms-fit: 1 n-atoms: 8] score-trial 302 [ligand-score: #-1 at-score: -0.06240 r-state: [0] (atom-score: -0.00780) many-atoms-fit: 1 n-atoms: 8] score-trial 303 [ligand-score: #-1 at-score: 0.31270 r-state: [0] (atom-score: 0.03909) many-atoms-fit: 1 n-atoms: 8] score-trial 304 [ligand-score: #-1 at-score: -0.86967 r-state: [0] (atom-score: -0.10871) many-atoms-fit: 1 n-atoms: 8] score-trial 305 [ligand-score: #-1 at-score: -1.46039 r-state: [0] (atom-score: -0.18255) many-atoms-fit: 1 n-atoms: 8] score-trial 306 [ligand-score: #-1 at-score: -0.38743 r-state: [0] (atom-score: -0.04843) many-atoms-fit: 1 n-atoms: 8] score-trial 307 [ligand-score: #-1 at-score: 0.30122 r-state: [0] (atom-score: 0.03765) many-atoms-fit: 1 n-atoms: 8] score-trial 308 [ligand-score: #-1 at-score: -0.95492 r-state: [0] (atom-score: -0.11936) many-atoms-fit: 1 n-atoms: 8] score-trial 309 [ligand-score: #-1 at-score: -1.84270 r-state: [0] (atom-score: -0.23034) many-atoms-fit: 1 n-atoms: 8] score-trial 310 [ligand-score: #-1 at-score: -0.04579 r-state: [0] (atom-score: -0.00572) many-atoms-fit: 1 n-atoms: 8] score-trial 311 [ligand-score: #-1 at-score: 0.53727 r-state: [0] (atom-score: 0.06716) many-atoms-fit: 1 n-atoms: 8] score-trial 312 [ligand-score: #-1 at-score: -0.23779 r-state: [0] (atom-score: -0.02972) many-atoms-fit: 1 n-atoms: 8] score-trial 313 [ligand-score: #-1 at-score: -1.12266 r-state: [0] (atom-score: -0.14033) many-atoms-fit: 1 n-atoms: 8] score-trial 314 [ligand-score: #-1 at-score: -1.95584 r-state: [0] (atom-score: -0.24448) many-atoms-fit: 1 n-atoms: 8] score-trial 315 [ligand-score: #-1 at-score: -1.54191 r-state: [0] (atom-score: -0.19274) many-atoms-fit: 1 n-atoms: 8] score-trial 316 [ligand-score: #-1 at-score: 0.53789 r-state: [0] (atom-score: 0.06724) many-atoms-fit: 1 n-atoms: 8] score-trial 317 [ligand-score: #-1 at-score: 0.44034 r-state: [0] (atom-score: 0.05504) many-atoms-fit: 1 n-atoms: 8] score-trial 318 [ligand-score: #-1 at-score: -0.16283 r-state: [0] (atom-score: -0.02035) many-atoms-fit: 1 n-atoms: 8] score-trial 319 [ligand-score: #-1 at-score: -1.08070 r-state: [0] (atom-score: -0.13509) many-atoms-fit: 1 n-atoms: 8] score-trial 320 [ligand-score: #-1 at-score: -2.08378 r-state: [0] (atom-score: -0.26047) many-atoms-fit: 1 n-atoms: 8] score-trial 321 [ligand-score: #-1 at-score: -1.50813 r-state: [0] (atom-score: -0.18852) many-atoms-fit: 1 n-atoms: 8] score-trial 322 [ligand-score: #-1 at-score: -1.72682 r-state: [0] (atom-score: -0.21585) many-atoms-fit: 1 n-atoms: 8] score-trial 323 [ligand-score: #-1 at-score: 0.94080 r-state: [0] (atom-score: 0.11760) many-atoms-fit: 1 n-atoms: 8] score-trial 324 [ligand-score: #-1 at-score: -2.74679 r-state: [0] (atom-score: -0.34335) many-atoms-fit: 1 n-atoms: 8] score-trial 325 [ligand-score: #-1 at-score: -1.08161 r-state: [0] (atom-score: -0.13520) many-atoms-fit: 1 n-atoms: 8] score-trial 326 [ligand-score: #-1 at-score: -0.83960 r-state: [0] (atom-score: -0.10495) many-atoms-fit: 1 n-atoms: 8] score-trial 327 [ligand-score: #-1 at-score: -0.71154 r-state: [0] (atom-score: -0.08894) many-atoms-fit: 1 n-atoms: 8] score-trial 328 [ligand-score: #-1 at-score: 0.22563 r-state: [0] (atom-score: 0.02820) many-atoms-fit: 1 n-atoms: 8] score-trial 329 [ligand-score: #-1 at-score: -2.21036 r-state: [0] (atom-score: -0.27629) many-atoms-fit: 1 n-atoms: 8] score-trial 330 [ligand-score: #-1 at-score: -1.75800 r-state: [0] (atom-score: -0.21975) many-atoms-fit: 1 n-atoms: 8] score-trial 331 [ligand-score: #-1 at-score: 1.30059 r-state: [0] (atom-score: 0.16257) many-atoms-fit: 1 n-atoms: 8] score-trial 332 [ligand-score: #-1 at-score: -0.90639 r-state: [0] (atom-score: -0.11330) many-atoms-fit: 1 n-atoms: 8] score-trial 333 [ligand-score: #-1 at-score: -0.57737 r-state: [0] (atom-score: -0.07217) many-atoms-fit: 1 n-atoms: 8] score-trial 334 [ligand-score: #-1 at-score: -1.83233 r-state: [0] (atom-score: -0.22904) many-atoms-fit: 1 n-atoms: 8] score-trial 335 [ligand-score: #-1 at-score: 2.41033 r-state: [0] (atom-score: 0.30129) many-atoms-fit: 1 n-atoms: 8] score-trial 336 [ligand-score: #-1 at-score: -2.10831 r-state: [0] (atom-score: -0.26354) many-atoms-fit: 1 n-atoms: 8] score-trial 337 [ligand-score: #-1 at-score: -0.08158 r-state: [0] (atom-score: -0.01020) many-atoms-fit: 1 n-atoms: 8] score-trial 338 [ligand-score: #-1 at-score: -2.09327 r-state: [0] (atom-score: -0.26166) many-atoms-fit: 1 n-atoms: 8] score-trial 339 [ligand-score: #-1 at-score: -2.46078 r-state: [0] (atom-score: -0.30760) many-atoms-fit: 1 n-atoms: 8] score-trial 340 [ligand-score: #-1 at-score: -1.98368 r-state: [0] (atom-score: -0.24796) many-atoms-fit: 1 n-atoms: 8] score-trial 341 [ligand-score: #-1 at-score: -0.45714 r-state: [0] (atom-score: -0.05714) many-atoms-fit: 1 n-atoms: 8] score-trial 342 [ligand-score: #-1 at-score: -0.01299 r-state: [0] (atom-score: -0.00162) many-atoms-fit: 1 n-atoms: 8] score-trial 343 [ligand-score: #-1 at-score: -0.38848 r-state: [0] (atom-score: -0.04856) many-atoms-fit: 1 n-atoms: 8] score-trial 344 [ligand-score: #-1 at-score: -0.45614 r-state: [0] (atom-score: -0.05702) many-atoms-fit: 1 n-atoms: 8] score-trial 345 [ligand-score: #-1 at-score: -0.53882 r-state: [0] (atom-score: -0.06735) many-atoms-fit: 1 n-atoms: 8] score-trial 346 [ligand-score: #-1 at-score: -2.18743 r-state: [0] (atom-score: -0.27343) many-atoms-fit: 1 n-atoms: 8] score-trial 347 [ligand-score: #-1 at-score: -0.97278 r-state: [0] (atom-score: -0.12160) many-atoms-fit: 1 n-atoms: 8] score-trial 348 [ligand-score: #-1 at-score: 0.62893 r-state: [0] (atom-score: 0.07862) many-atoms-fit: 1 n-atoms: 8] score-trial 349 [ligand-score: #-1 at-score: -1.29634 r-state: [0] (atom-score: -0.16204) many-atoms-fit: 1 n-atoms: 8] score-trial 350 [ligand-score: #-1 at-score: -0.57143 r-state: [0] (atom-score: -0.07143) many-atoms-fit: 1 n-atoms: 8] score-trial 351 [ligand-score: #-1 at-score: -0.06539 r-state: [0] (atom-score: -0.00817) many-atoms-fit: 1 n-atoms: 8] score-trial 352 [ligand-score: #-1 at-score: 0.25431 r-state: [0] (atom-score: 0.03179) many-atoms-fit: 1 n-atoms: 8] score-trial 353 [ligand-score: #-1 at-score: -2.42663 r-state: [0] (atom-score: -0.30333) many-atoms-fit: 1 n-atoms: 8] score-trial 354 [ligand-score: #-1 at-score: 0.58548 r-state: [0] (atom-score: 0.07319) many-atoms-fit: 1 n-atoms: 8] score-trial 355 [ligand-score: #-1 at-score: -0.09527 r-state: [0] (atom-score: -0.01191) many-atoms-fit: 1 n-atoms: 8] score-trial 356 [ligand-score: #-1 at-score: 0.94761 r-state: [0] (atom-score: 0.11845) many-atoms-fit: 1 n-atoms: 8] score-trial 357 [ligand-score: #-1 at-score: -2.74581 r-state: [0] (atom-score: -0.34323) many-atoms-fit: 1 n-atoms: 8] score-trial 358 [ligand-score: #-1 at-score: -1.74566 r-state: [0] (atom-score: -0.21821) many-atoms-fit: 1 n-atoms: 8] score-trial 359 [ligand-score: #-1 at-score: -2.64718 r-state: [0] (atom-score: -0.33090) many-atoms-fit: 1 n-atoms: 8] score-trial 360 [ligand-score: #-1 at-score: -1.41189 r-state: [0] (atom-score: -0.17649) many-atoms-fit: 1 n-atoms: 8] score-trial 361 [ligand-score: #-1 at-score: -0.50012 r-state: [0] (atom-score: -0.06251) many-atoms-fit: 1 n-atoms: 8] score-trial 362 [ligand-score: #-1 at-score: 0.41135 r-state: [0] (atom-score: 0.05142) many-atoms-fit: 1 n-atoms: 8] score-trial 363 [ligand-score: #-1 at-score: -1.97417 r-state: [0] (atom-score: -0.24677) many-atoms-fit: 1 n-atoms: 8] score-trial 364 [ligand-score: #-1 at-score: -0.82473 r-state: [0] (atom-score: -0.10309) many-atoms-fit: 1 n-atoms: 8] score-trial 365 [ligand-score: #-1 at-score: 0.02446 r-state: [0] (atom-score: 0.00306) many-atoms-fit: 1 n-atoms: 8] score-trial 366 [ligand-score: #-1 at-score: -0.98625 r-state: [0] (atom-score: -0.12328) many-atoms-fit: 1 n-atoms: 8] score-trial 367 [ligand-score: #-1 at-score: -2.64549 r-state: [0] (atom-score: -0.33069) many-atoms-fit: 1 n-atoms: 8] score-trial 368 [ligand-score: #-1 at-score: -0.90054 r-state: [0] (atom-score: -0.11257) many-atoms-fit: 1 n-atoms: 8] score-trial 369 [ligand-score: #-1 at-score: 0.68646 r-state: [0] (atom-score: 0.08581) many-atoms-fit: 1 n-atoms: 8] score-trial 370 [ligand-score: #-1 at-score: 0.20121 r-state: [0] (atom-score: 0.02515) many-atoms-fit: 1 n-atoms: 8] score-trial 371 [ligand-score: #-1 at-score: 1.14121 r-state: [0] (atom-score: 0.14265) many-atoms-fit: 1 n-atoms: 8] score-trial 372 [ligand-score: #-1 at-score: -2.28812 r-state: [0] (atom-score: -0.28601) many-atoms-fit: 1 n-atoms: 8] score-trial 373 [ligand-score: #-1 at-score: -0.26420 r-state: [0] (atom-score: -0.03302) many-atoms-fit: 1 n-atoms: 8] score-trial 374 [ligand-score: #-1 at-score: 0.30129 r-state: [0] (atom-score: 0.03766) many-atoms-fit: 1 n-atoms: 8] score-trial 375 [ligand-score: #-1 at-score: -2.07434 r-state: [0] (atom-score: -0.25929) many-atoms-fit: 1 n-atoms: 8] score-trial 376 [ligand-score: #-1 at-score: -0.91607 r-state: [0] (atom-score: -0.11451) many-atoms-fit: 1 n-atoms: 8] score-trial 377 [ligand-score: #-1 at-score: -1.41080 r-state: [0] (atom-score: -0.17635) many-atoms-fit: 1 n-atoms: 8] score-trial 378 [ligand-score: #-1 at-score: -2.18018 r-state: [0] (atom-score: -0.27252) many-atoms-fit: 1 n-atoms: 8] score-trial 379 [ligand-score: #-1 at-score: -1.71724 r-state: [0] (atom-score: -0.21466) many-atoms-fit: 1 n-atoms: 8] score-trial 380 [ligand-score: #-1 at-score: -2.42617 r-state: [0] (atom-score: -0.30327) many-atoms-fit: 1 n-atoms: 8] score-trial 381 [ligand-score: #-1 at-score: -2.80754 r-state: [0] (atom-score: -0.35094) many-atoms-fit: 1 n-atoms: 8] score-trial 382 [ligand-score: #-1 at-score: -1.80986 r-state: [0] (atom-score: -0.22623) many-atoms-fit: 1 n-atoms: 8] score-trial 383 [ligand-score: #-1 at-score: 0.34710 r-state: [0] (atom-score: 0.04339) many-atoms-fit: 1 n-atoms: 8] score-trial 384 [ligand-score: #-1 at-score: -2.21489 r-state: [0] (atom-score: -0.27686) many-atoms-fit: 1 n-atoms: 8] score-trial 385 [ligand-score: #-1 at-score: -0.78399 r-state: [0] (atom-score: -0.09800) many-atoms-fit: 1 n-atoms: 8] score-trial 386 [ligand-score: #-1 at-score: 0.18430 r-state: [0] (atom-score: 0.02304) many-atoms-fit: 1 n-atoms: 8] score-trial 387 [ligand-score: #-1 at-score: 0.03678 r-state: [0] (atom-score: 0.00460) many-atoms-fit: 1 n-atoms: 8] score-trial 388 [ligand-score: #-1 at-score: 1.73690 r-state: [0] (atom-score: 0.21711) many-atoms-fit: 1 n-atoms: 8] score-trial 389 [ligand-score: #-1 at-score: 0.83038 r-state: [0] (atom-score: 0.10380) many-atoms-fit: 1 n-atoms: 8] score-trial 390 [ligand-score: #-1 at-score: -2.86683 r-state: [0] (atom-score: -0.35835) many-atoms-fit: 1 n-atoms: 8] score-trial 391 [ligand-score: #-1 at-score: -2.45642 r-state: [0] (atom-score: -0.30705) many-atoms-fit: 1 n-atoms: 8] score-trial 392 [ligand-score: #-1 at-score: -0.91523 r-state: [0] (atom-score: -0.11440) many-atoms-fit: 1 n-atoms: 8] score-trial 393 [ligand-score: #-1 at-score: 1.30036 r-state: [0] (atom-score: 0.16255) many-atoms-fit: 1 n-atoms: 8] score-trial 394 [ligand-score: #-1 at-score: -0.70109 r-state: [0] (atom-score: -0.08764) many-atoms-fit: 1 n-atoms: 8] score-trial 395 [ligand-score: #-1 at-score: 0.01391 r-state: [0] (atom-score: 0.00174) many-atoms-fit: 1 n-atoms: 8] score-trial 396 [ligand-score: #-1 at-score: -0.76908 r-state: [0] (atom-score: -0.09613) many-atoms-fit: 1 n-atoms: 8] score-trial 397 [ligand-score: #-1 at-score: -0.91792 r-state: [0] (atom-score: -0.11474) many-atoms-fit: 1 n-atoms: 8] score-trial 398 [ligand-score: #-1 at-score: -0.47457 r-state: [0] (atom-score: -0.05932) many-atoms-fit: 1 n-atoms: 8] score-trial 399 [ligand-score: #-1 at-score: -1.50486 r-state: [0] (atom-score: -0.18811) many-atoms-fit: 1 n-atoms: 8] score-trial 400 [ligand-score: #-1 at-score: 1.02718 r-state: [0] (atom-score: 0.12840) many-atoms-fit: 1 n-atoms: 8] score-trial 401 [ligand-score: #-1 at-score: -2.14357 r-state: [0] (atom-score: -0.26795) many-atoms-fit: 1 n-atoms: 8] score-trial 402 [ligand-score: #-1 at-score: -1.22440 r-state: [0] (atom-score: -0.15305) many-atoms-fit: 1 n-atoms: 8] score-trial 403 [ligand-score: #-1 at-score: -1.34544 r-state: [0] (atom-score: -0.16818) many-atoms-fit: 1 n-atoms: 8] score-trial 404 [ligand-score: #-1 at-score: 0.24967 r-state: [0] (atom-score: 0.03121) many-atoms-fit: 1 n-atoms: 8] score-trial 405 [ligand-score: #-1 at-score: -0.73318 r-state: [0] (atom-score: -0.09165) many-atoms-fit: 1 n-atoms: 8] score-trial 406 [ligand-score: #-1 at-score: -2.29027 r-state: [0] (atom-score: -0.28628) many-atoms-fit: 1 n-atoms: 8] score-trial 407 [ligand-score: #-1 at-score: -0.07520 r-state: [0] (atom-score: -0.00940) many-atoms-fit: 1 n-atoms: 8] score-trial 408 [ligand-score: #-1 at-score: 1.16458 r-state: [0] (atom-score: 0.14557) many-atoms-fit: 1 n-atoms: 8] score-trial 409 [ligand-score: #-1 at-score: -0.68658 r-state: [0] (atom-score: -0.08582) many-atoms-fit: 1 n-atoms: 8] score-trial 410 [ligand-score: #-1 at-score: 1.99578 r-state: [0] (atom-score: 0.24947) many-atoms-fit: 1 n-atoms: 8] score-trial 411 [ligand-score: #-1 at-score: 0.02922 r-state: [0] (atom-score: 0.00365) many-atoms-fit: 1 n-atoms: 8] score-trial 412 [ligand-score: #-1 at-score: 2.39769 r-state: [0] (atom-score: 0.29971) many-atoms-fit: 1 n-atoms: 8] score-trial 413 [ligand-score: #-1 at-score: -1.75685 r-state: [0] (atom-score: -0.21961) many-atoms-fit: 1 n-atoms: 8] score-trial 414 [ligand-score: #-1 at-score: -0.87935 r-state: [0] (atom-score: -0.10992) many-atoms-fit: 1 n-atoms: 8] score-trial 415 [ligand-score: #-1 at-score: -0.04269 r-state: [0] (atom-score: -0.00534) many-atoms-fit: 1 n-atoms: 8] score-trial 416 [ligand-score: #-1 at-score: -1.28576 r-state: [0] (atom-score: -0.16072) many-atoms-fit: 1 n-atoms: 8] score-trial 417 [ligand-score: #-1 at-score: 0.25953 r-state: [0] (atom-score: 0.03244) many-atoms-fit: 1 n-atoms: 8] score-trial 418 [ligand-score: #-1 at-score: -1.33434 r-state: [0] (atom-score: -0.16679) many-atoms-fit: 1 n-atoms: 8] score-trial 419 [ligand-score: #-1 at-score: 1.39396 r-state: [0] (atom-score: 0.17425) many-atoms-fit: 1 n-atoms: 8] score-trial 420 [ligand-score: #-1 at-score: 0.74541 r-state: [0] (atom-score: 0.09318) many-atoms-fit: 1 n-atoms: 8] score-trial 421 [ligand-score: #-1 at-score: -0.53257 r-state: [0] (atom-score: -0.06657) many-atoms-fit: 1 n-atoms: 8] score-trial 422 [ligand-score: #-1 at-score: -0.88201 r-state: [0] (atom-score: -0.11025) many-atoms-fit: 1 n-atoms: 8] score-trial 423 [ligand-score: #-1 at-score: 0.90893 r-state: [0] (atom-score: 0.11362) many-atoms-fit: 1 n-atoms: 8] score-trial 424 [ligand-score: #-1 at-score: -2.43250 r-state: [0] (atom-score: -0.30406) many-atoms-fit: 1 n-atoms: 8] score-trial 425 [ligand-score: #-1 at-score: -0.06641 r-state: [0] (atom-score: -0.00830) many-atoms-fit: 1 n-atoms: 8] score-trial 426 [ligand-score: #-1 at-score: -2.30038 r-state: [0] (atom-score: -0.28755) many-atoms-fit: 1 n-atoms: 8] score-trial 427 [ligand-score: #-1 at-score: -0.93384 r-state: [0] (atom-score: -0.11673) many-atoms-fit: 1 n-atoms: 8] score-trial 428 [ligand-score: #-1 at-score: -0.92691 r-state: [0] (atom-score: -0.11586) many-atoms-fit: 1 n-atoms: 8] score-trial 429 [ligand-score: #-1 at-score: -0.55206 r-state: [0] (atom-score: -0.06901) many-atoms-fit: 1 n-atoms: 8] score-trial 430 [ligand-score: #-1 at-score: -0.05140 r-state: [0] (atom-score: -0.00643) many-atoms-fit: 1 n-atoms: 8] score-trial 431 [ligand-score: #-1 at-score: -1.57705 r-state: [0] (atom-score: -0.19713) many-atoms-fit: 1 n-atoms: 8] score-trial 432 [ligand-score: #-1 at-score: -0.30227 r-state: [0] (atom-score: -0.03778) many-atoms-fit: 1 n-atoms: 8] score-trial 433 [ligand-score: #-1 at-score: -1.11005 r-state: [0] (atom-score: -0.13876) many-atoms-fit: 1 n-atoms: 8] score-trial 434 [ligand-score: #-1 at-score: 0.16224 r-state: [0] (atom-score: 0.02028) many-atoms-fit: 1 n-atoms: 8] score-trial 435 [ligand-score: #-1 at-score: 0.12241 r-state: [0] (atom-score: 0.01530) many-atoms-fit: 1 n-atoms: 8] score-trial 436 [ligand-score: #-1 at-score: 1.45442 r-state: [0] (atom-score: 0.18180) many-atoms-fit: 1 n-atoms: 8] score-trial 437 [ligand-score: #-1 at-score: -0.59738 r-state: [0] (atom-score: -0.07467) many-atoms-fit: 1 n-atoms: 8] score-trial 438 [ligand-score: #-1 at-score: -0.95912 r-state: [0] (atom-score: -0.11989) many-atoms-fit: 1 n-atoms: 8] score-trial 439 [ligand-score: #-1 at-score: -0.45461 r-state: [0] (atom-score: -0.05683) many-atoms-fit: 1 n-atoms: 8] score-trial 440 [ligand-score: #-1 at-score: -1.58645 r-state: [0] (atom-score: -0.19831) many-atoms-fit: 1 n-atoms: 8] score-trial 441 [ligand-score: #-1 at-score: 0.79914 r-state: [0] (atom-score: 0.09989) many-atoms-fit: 1 n-atoms: 8] score-trial 442 [ligand-score: #-1 at-score: 1.06522 r-state: [0] (atom-score: 0.13315) many-atoms-fit: 1 n-atoms: 8] score-trial 443 [ligand-score: #-1 at-score: -0.16971 r-state: [0] (atom-score: -0.02121) many-atoms-fit: 1 n-atoms: 8] score-trial 444 [ligand-score: #-1 at-score: -0.82872 r-state: [0] (atom-score: -0.10359) many-atoms-fit: 1 n-atoms: 8] score-trial 445 [ligand-score: #-1 at-score: -2.22501 r-state: [0] (atom-score: -0.27813) many-atoms-fit: 1 n-atoms: 8] score-trial 446 [ligand-score: #-1 at-score: 0.92071 r-state: [0] (atom-score: 0.11509) many-atoms-fit: 1 n-atoms: 8] score-trial 447 [ligand-score: #-1 at-score: 0.61697 r-state: [0] (atom-score: 0.07712) many-atoms-fit: 1 n-atoms: 8] score-trial 448 [ligand-score: #-1 at-score: -0.75037 r-state: [0] (atom-score: -0.09380) many-atoms-fit: 1 n-atoms: 8] score-trial 449 [ligand-score: #-1 at-score: 0.75149 r-state: [0] (atom-score: 0.09394) many-atoms-fit: 1 n-atoms: 8] score-trial 450 [ligand-score: #-1 at-score: -1.87483 r-state: [0] (atom-score: -0.23435) many-atoms-fit: 1 n-atoms: 8] score-trial 451 [ligand-score: #-1 at-score: -0.85079 r-state: [0] (atom-score: -0.10635) many-atoms-fit: 1 n-atoms: 8] score-trial 452 [ligand-score: #-1 at-score: -1.34229 r-state: [0] (atom-score: -0.16779) many-atoms-fit: 1 n-atoms: 8] score-trial 453 [ligand-score: #-1 at-score: -0.96740 r-state: [0] (atom-score: -0.12092) many-atoms-fit: 1 n-atoms: 8] score-trial 454 [ligand-score: #-1 at-score: 1.41177 r-state: [0] (atom-score: 0.17647) many-atoms-fit: 1 n-atoms: 8] score-trial 455 [ligand-score: #-1 at-score: -0.14673 r-state: [0] (atom-score: -0.01834) many-atoms-fit: 1 n-atoms: 8] score-trial 456 [ligand-score: #-1 at-score: -2.46300 r-state: [0] (atom-score: -0.30788) many-atoms-fit: 1 n-atoms: 8] score-trial 457 [ligand-score: #-1 at-score: -1.52632 r-state: [0] (atom-score: -0.19079) many-atoms-fit: 1 n-atoms: 8] score-trial 458 [ligand-score: #-1 at-score: -1.36618 r-state: [0] (atom-score: -0.17077) many-atoms-fit: 1 n-atoms: 8] score-trial 459 [ligand-score: #-1 at-score: 1.03803 r-state: [0] (atom-score: 0.12975) many-atoms-fit: 1 n-atoms: 8] score-trial 460 [ligand-score: #-1 at-score: -0.59468 r-state: [0] (atom-score: -0.07434) many-atoms-fit: 1 n-atoms: 8] score-trial 461 [ligand-score: #-1 at-score: -0.61854 r-state: [0] (atom-score: -0.07732) many-atoms-fit: 1 n-atoms: 8] score-trial 462 [ligand-score: #-1 at-score: 2.30556 r-state: [0] (atom-score: 0.28819) many-atoms-fit: 1 n-atoms: 8] score-trial 463 [ligand-score: #-1 at-score: -1.06225 r-state: [0] (atom-score: -0.13278) many-atoms-fit: 1 n-atoms: 8] score-trial 464 [ligand-score: #-1 at-score: 0.01793 r-state: [0] (atom-score: 0.00224) many-atoms-fit: 1 n-atoms: 8] score-trial 465 [ligand-score: #-1 at-score: -0.88276 r-state: [0] (atom-score: -0.11034) many-atoms-fit: 1 n-atoms: 8] score-trial 466 [ligand-score: #-1 at-score: -1.13483 r-state: [0] (atom-score: -0.14185) many-atoms-fit: 1 n-atoms: 8] score-trial 467 [ligand-score: #-1 at-score: -2.55580 r-state: [0] (atom-score: -0.31948) many-atoms-fit: 1 n-atoms: 8] score-trial 468 [ligand-score: #-1 at-score: -2.30178 r-state: [0] (atom-score: -0.28772) many-atoms-fit: 1 n-atoms: 8] score-trial 469 [ligand-score: #-1 at-score: -1.90669 r-state: [0] (atom-score: -0.23834) many-atoms-fit: 1 n-atoms: 8] score-trial 470 [ligand-score: #-1 at-score: -0.12172 r-state: [0] (atom-score: -0.01521) many-atoms-fit: 1 n-atoms: 8] score-trial 471 [ligand-score: #-1 at-score: -0.26370 r-state: [0] (atom-score: -0.03296) many-atoms-fit: 1 n-atoms: 8] score-trial 472 [ligand-score: #-1 at-score: 1.42505 r-state: [0] (atom-score: 0.17813) many-atoms-fit: 1 n-atoms: 8] score-trial 473 [ligand-score: #-1 at-score: -1.89486 r-state: [0] (atom-score: -0.23686) many-atoms-fit: 1 n-atoms: 8] score-trial 474 [ligand-score: #-1 at-score: -1.12737 r-state: [0] (atom-score: -0.14092) many-atoms-fit: 1 n-atoms: 8] score-trial 475 [ligand-score: #-1 at-score: -2.26119 r-state: [0] (atom-score: -0.28265) many-atoms-fit: 1 n-atoms: 8] score-trial 476 [ligand-score: #-1 at-score: -0.50027 r-state: [0] (atom-score: -0.06253) many-atoms-fit: 1 n-atoms: 8] score-trial 477 [ligand-score: #-1 at-score: -0.66162 r-state: [0] (atom-score: -0.08270) many-atoms-fit: 1 n-atoms: 8] score-trial 478 [ligand-score: #-1 at-score: -1.29300 r-state: [0] (atom-score: -0.16163) many-atoms-fit: 1 n-atoms: 8] score-trial 479 [ligand-score: #-1 at-score: -0.77664 r-state: [0] (atom-score: -0.09708) many-atoms-fit: 1 n-atoms: 8] score-trial 480 [ligand-score: #-1 at-score: -2.30642 r-state: [0] (atom-score: -0.28830) many-atoms-fit: 1 n-atoms: 8] score-trial 481 [ligand-score: #-1 at-score: 0.93475 r-state: [0] (atom-score: 0.11684) many-atoms-fit: 1 n-atoms: 8] score-trial 482 [ligand-score: #-1 at-score: -0.25896 r-state: [0] (atom-score: -0.03237) many-atoms-fit: 1 n-atoms: 8] score-trial 483 [ligand-score: #-1 at-score: -1.88890 r-state: [0] (atom-score: -0.23611) many-atoms-fit: 1 n-atoms: 8] score-trial 484 [ligand-score: #-1 at-score: -1.40166 r-state: [0] (atom-score: -0.17521) many-atoms-fit: 1 n-atoms: 8] score-trial 485 [ligand-score: #-1 at-score: 1.61891 r-state: [0] (atom-score: 0.20236) many-atoms-fit: 1 n-atoms: 8] score-trial 486 [ligand-score: #-1 at-score: -0.02199 r-state: [0] (atom-score: -0.00275) many-atoms-fit: 1 n-atoms: 8] score-trial 487 [ligand-score: #-1 at-score: -1.76366 r-state: [0] (atom-score: -0.22046) many-atoms-fit: 1 n-atoms: 8] score-trial 488 [ligand-score: #-1 at-score: -2.08000 r-state: [0] (atom-score: -0.26000) many-atoms-fit: 1 n-atoms: 8] score-trial 489 [ligand-score: #-1 at-score: -2.29465 r-state: [0] (atom-score: -0.28683) many-atoms-fit: 1 n-atoms: 8] score-trial 490 [ligand-score: #-1 at-score: -0.55575 r-state: [0] (atom-score: -0.06947) many-atoms-fit: 1 n-atoms: 8] score-trial 491 [ligand-score: #-1 at-score: 0.68224 r-state: [0] (atom-score: 0.08528) many-atoms-fit: 1 n-atoms: 8] score-trial 492 [ligand-score: #-1 at-score: 1.22012 r-state: [0] (atom-score: 0.15252) many-atoms-fit: 1 n-atoms: 8] score-trial 493 [ligand-score: #-1 at-score: -2.04353 r-state: [0] (atom-score: -0.25544) many-atoms-fit: 1 n-atoms: 8] score-trial 494 [ligand-score: #-1 at-score: 1.10665 r-state: [0] (atom-score: 0.13833) many-atoms-fit: 1 n-atoms: 8] score-trial 495 [ligand-score: #-1 at-score: -2.73902 r-state: [0] (atom-score: -0.34238) many-atoms-fit: 1 n-atoms: 8] score-trial 496 [ligand-score: #-1 at-score: -1.50487 r-state: [0] (atom-score: -0.18811) many-atoms-fit: 1 n-atoms: 8] score-trial 497 [ligand-score: #-1 at-score: -1.26438 r-state: [0] (atom-score: -0.15805) many-atoms-fit: 1 n-atoms: 8] score-trial 498 [ligand-score: #-1 at-score: 1.71645 r-state: [0] (atom-score: 0.21456) many-atoms-fit: 1 n-atoms: 8] score-trial 499 [ligand-score: #-1 at-score: -1.27397 r-state: [0] (atom-score: -0.15925) many-atoms-fit: 1 n-atoms: 8] score-trial 500 [ligand-score: #-1 at-score: -3.36712 r-state: [0] (atom-score: -0.42089) many-atoms-fit: 1 n-atoms: 8] score-trial 501 [ligand-score: #-1 at-score: -0.19296 r-state: [0] (atom-score: -0.02412) many-atoms-fit: 1 n-atoms: 8] score-trial 502 [ligand-score: #-1 at-score: -2.55720 r-state: [0] (atom-score: -0.31965) many-atoms-fit: 1 n-atoms: 8] score-trial 503 [ligand-score: #-1 at-score: -1.37577 r-state: [0] (atom-score: -0.17197) many-atoms-fit: 1 n-atoms: 8] score-trial 504 [ligand-score: #-1 at-score: -0.18573 r-state: [0] (atom-score: -0.02322) many-atoms-fit: 1 n-atoms: 8] score-trial 505 [ligand-score: #-1 at-score: -0.98520 r-state: [0] (atom-score: -0.12315) many-atoms-fit: 1 n-atoms: 8] score-trial 506 [ligand-score: #-1 at-score: 1.77175 r-state: [0] (atom-score: 0.22147) many-atoms-fit: 1 n-atoms: 8] score-trial 507 [ligand-score: #-1 at-score: -1.80558 r-state: [0] (atom-score: -0.22570) many-atoms-fit: 1 n-atoms: 8] score-trial 508 [ligand-score: #-1 at-score: 0.33414 r-state: [0] (atom-score: 0.04177) many-atoms-fit: 1 n-atoms: 8] score-trial 509 [ligand-score: #-1 at-score: -1.95651 r-state: [0] (atom-score: -0.24456) many-atoms-fit: 1 n-atoms: 8] score-trial 510 [ligand-score: #-1 at-score: -2.61986 r-state: [0] (atom-score: -0.32748) many-atoms-fit: 1 n-atoms: 8] score-trial 511 [ligand-score: #-1 at-score: 0.68374 r-state: [0] (atom-score: 0.08547) many-atoms-fit: 1 n-atoms: 8] score-trial 512 [ligand-score: #-1 at-score: -2.51053 r-state: [0] (atom-score: -0.31382) many-atoms-fit: 1 n-atoms: 8] score-trial 513 [ligand-score: #-1 at-score: -0.81706 r-state: [0] (atom-score: -0.10213) many-atoms-fit: 1 n-atoms: 8] score-trial 514 [ligand-score: #-1 at-score: -2.20283 r-state: [0] (atom-score: -0.27535) many-atoms-fit: 1 n-atoms: 8] score-trial 515 [ligand-score: #-1 at-score: -0.62230 r-state: [0] (atom-score: -0.07779) many-atoms-fit: 1 n-atoms: 8] score-trial 516 [ligand-score: #-1 at-score: -1.89711 r-state: [0] (atom-score: -0.23714) many-atoms-fit: 1 n-atoms: 8] score-trial 517 [ligand-score: #-1 at-score: 2.37663 r-state: [0] (atom-score: 0.29708) many-atoms-fit: 1 n-atoms: 8] score-trial 518 [ligand-score: #-1 at-score: 0.90177 r-state: [0] (atom-score: 0.11272) many-atoms-fit: 1 n-atoms: 8] score-trial 519 [ligand-score: #-1 at-score: -1.17830 r-state: [0] (atom-score: -0.14729) many-atoms-fit: 1 n-atoms: 8] score-trial 520 [ligand-score: #-1 at-score: -0.10377 r-state: [0] (atom-score: -0.01297) many-atoms-fit: 1 n-atoms: 8] score-trial 521 [ligand-score: #-1 at-score: 0.85228 r-state: [0] (atom-score: 0.10654) many-atoms-fit: 1 n-atoms: 8] score-trial 522 [ligand-score: #-1 at-score: -0.22091 r-state: [0] (atom-score: -0.02761) many-atoms-fit: 1 n-atoms: 8] score-trial 523 [ligand-score: #-1 at-score: 0.35597 r-state: [0] (atom-score: 0.04450) many-atoms-fit: 1 n-atoms: 8] score-trial 524 [ligand-score: #-1 at-score: 0.08797 r-state: [0] (atom-score: 0.01100) many-atoms-fit: 1 n-atoms: 8] score-trial 525 [ligand-score: #-1 at-score: -0.13322 r-state: [0] (atom-score: -0.01665) many-atoms-fit: 1 n-atoms: 8] score-trial 526 [ligand-score: #-1 at-score: -0.30186 r-state: [0] (atom-score: -0.03773) many-atoms-fit: 1 n-atoms: 8] score-trial 527 [ligand-score: #-1 at-score: -0.28252 r-state: [0] (atom-score: -0.03531) many-atoms-fit: 1 n-atoms: 8] score-trial 528 [ligand-score: #-1 at-score: 1.95500 r-state: [0] (atom-score: 0.24438) many-atoms-fit: 1 n-atoms: 8] score-trial 529 [ligand-score: #-1 at-score: -0.73713 r-state: [0] (atom-score: -0.09214) many-atoms-fit: 1 n-atoms: 8] score-trial 530 [ligand-score: #-1 at-score: 0.93909 r-state: [0] (atom-score: 0.11739) many-atoms-fit: 1 n-atoms: 8] score-trial 531 [ligand-score: #-1 at-score: 1.26091 r-state: [0] (atom-score: 0.15761) many-atoms-fit: 1 n-atoms: 8] score-trial 532 [ligand-score: #-1 at-score: -0.72795 r-state: [0] (atom-score: -0.09099) many-atoms-fit: 1 n-atoms: 8] score-trial 533 [ligand-score: #-1 at-score: 0.58389 r-state: [0] (atom-score: 0.07299) many-atoms-fit: 1 n-atoms: 8] score-trial 534 [ligand-score: #-1 at-score: -1.11396 r-state: [0] (atom-score: -0.13924) many-atoms-fit: 1 n-atoms: 8] score-trial 535 [ligand-score: #-1 at-score: 0.32576 r-state: [0] (atom-score: 0.04072) many-atoms-fit: 1 n-atoms: 8] score-trial 536 [ligand-score: #-1 at-score: 0.69242 r-state: [0] (atom-score: 0.08655) many-atoms-fit: 1 n-atoms: 8] score-trial 537 [ligand-score: #-1 at-score: -0.44921 r-state: [0] (atom-score: -0.05615) many-atoms-fit: 1 n-atoms: 8] score-trial 538 [ligand-score: #-1 at-score: -1.69767 r-state: [0] (atom-score: -0.21221) many-atoms-fit: 1 n-atoms: 8] score-trial 539 [ligand-score: #-1 at-score: -2.63358 r-state: [0] (atom-score: -0.32920) many-atoms-fit: 1 n-atoms: 8] score-trial 540 [ligand-score: #-1 at-score: -0.43698 r-state: [0] (atom-score: -0.05462) many-atoms-fit: 1 n-atoms: 8] score-trial 541 [ligand-score: #-1 at-score: -1.88764 r-state: [0] (atom-score: -0.23595) many-atoms-fit: 1 n-atoms: 8] score-trial 542 [ligand-score: #-1 at-score: -1.25529 r-state: [0] (atom-score: -0.15691) many-atoms-fit: 1 n-atoms: 8] score-trial 543 [ligand-score: #-1 at-score: -0.39215 r-state: [0] (atom-score: -0.04902) many-atoms-fit: 1 n-atoms: 8] score-trial 544 [ligand-score: #-1 at-score: 0.37404 r-state: [0] (atom-score: 0.04675) many-atoms-fit: 1 n-atoms: 8] score-trial 545 [ligand-score: #-1 at-score: -1.95713 r-state: [0] (atom-score: -0.24464) many-atoms-fit: 1 n-atoms: 8] score-trial 546 [ligand-score: #-1 at-score: -1.91877 r-state: [0] (atom-score: -0.23985) many-atoms-fit: 1 n-atoms: 8] score-trial 547 [ligand-score: #-1 at-score: -0.84882 r-state: [0] (atom-score: -0.10610) many-atoms-fit: 1 n-atoms: 8] score-trial 548 [ligand-score: #-1 at-score: -0.28959 r-state: [0] (atom-score: -0.03620) many-atoms-fit: 1 n-atoms: 8] score-trial 549 [ligand-score: #-1 at-score: -1.33525 r-state: [0] (atom-score: -0.16691) many-atoms-fit: 1 n-atoms: 8] score-trial 550 [ligand-score: #-1 at-score: -2.71434 r-state: [0] (atom-score: -0.33929) many-atoms-fit: 1 n-atoms: 8] score-trial 551 [ligand-score: #-1 at-score: 0.93191 r-state: [0] (atom-score: 0.11649) many-atoms-fit: 1 n-atoms: 8] score-trial 552 [ligand-score: #-1 at-score: -1.02544 r-state: [0] (atom-score: -0.12818) many-atoms-fit: 1 n-atoms: 8] score-trial 553 [ligand-score: #-1 at-score: -2.37402 r-state: [0] (atom-score: -0.29675) many-atoms-fit: 1 n-atoms: 8] score-trial 554 [ligand-score: #-1 at-score: -1.20280 r-state: [0] (atom-score: -0.15035) many-atoms-fit: 1 n-atoms: 8] score-trial 555 [ligand-score: #-1 at-score: -0.76351 r-state: [0] (atom-score: -0.09544) many-atoms-fit: 1 n-atoms: 8] score-trial 556 [ligand-score: #-1 at-score: 0.54894 r-state: [0] (atom-score: 0.06862) many-atoms-fit: 1 n-atoms: 8] score-trial 557 [ligand-score: #-1 at-score: -2.58771 r-state: [0] (atom-score: -0.32346) many-atoms-fit: 1 n-atoms: 8] score-trial 558 [ligand-score: #-1 at-score: -0.30413 r-state: [0] (atom-score: -0.03802) many-atoms-fit: 1 n-atoms: 8] score-trial 559 [ligand-score: #-1 at-score: -2.80125 r-state: [0] (atom-score: -0.35016) many-atoms-fit: 1 n-atoms: 8] score-trial 560 [ligand-score: #-1 at-score: -0.05378 r-state: [0] (atom-score: -0.00672) many-atoms-fit: 1 n-atoms: 8] score-trial 561 [ligand-score: #-1 at-score: 1.60512 r-state: [0] (atom-score: 0.20064) many-atoms-fit: 1 n-atoms: 8] score-trial 562 [ligand-score: #-1 at-score: -1.75994 r-state: [0] (atom-score: -0.21999) many-atoms-fit: 1 n-atoms: 8] score-trial 563 [ligand-score: #-1 at-score: 0.39301 r-state: [0] (atom-score: 0.04913) many-atoms-fit: 1 n-atoms: 8] score-trial 564 [ligand-score: #-1 at-score: -0.24806 r-state: [0] (atom-score: -0.03101) many-atoms-fit: 1 n-atoms: 8] score-trial 565 [ligand-score: #-1 at-score: -0.11855 r-state: [0] (atom-score: -0.01482) many-atoms-fit: 1 n-atoms: 8] score-trial 566 [ligand-score: #-1 at-score: 1.15557 r-state: [0] (atom-score: 0.14445) many-atoms-fit: 1 n-atoms: 8] score-trial 567 [ligand-score: #-1 at-score: -0.56003 r-state: [0] (atom-score: -0.07000) many-atoms-fit: 1 n-atoms: 8] score-trial 568 [ligand-score: #-1 at-score: -1.02062 r-state: [0] (atom-score: -0.12758) many-atoms-fit: 1 n-atoms: 8] score-trial 569 [ligand-score: #-1 at-score: -0.25646 r-state: [0] (atom-score: -0.03206) many-atoms-fit: 1 n-atoms: 8] score-trial 570 [ligand-score: #-1 at-score: -2.39814 r-state: [0] (atom-score: -0.29977) many-atoms-fit: 1 n-atoms: 8] score-trial 571 [ligand-score: #-1 at-score: 0.05692 r-state: [0] (atom-score: 0.00711) many-atoms-fit: 1 n-atoms: 8] score-trial 572 [ligand-score: #-1 at-score: -2.40498 r-state: [0] (atom-score: -0.30062) many-atoms-fit: 1 n-atoms: 8] score-trial 573 [ligand-score: #-1 at-score: -2.11980 r-state: [0] (atom-score: -0.26497) many-atoms-fit: 1 n-atoms: 8] score-trial 574 [ligand-score: #-1 at-score: -2.46813 r-state: [0] (atom-score: -0.30852) many-atoms-fit: 1 n-atoms: 8] score-trial 575 [ligand-score: #-1 at-score: -1.51405 r-state: [0] (atom-score: -0.18926) many-atoms-fit: 1 n-atoms: 8] score-trial 576 [ligand-score: #-1 at-score: -1.68277 r-state: [0] (atom-score: -0.21035) many-atoms-fit: 1 n-atoms: 8] score-trial 577 [ligand-score: #-1 at-score: 1.05707 r-state: [0] (atom-score: 0.13213) many-atoms-fit: 1 n-atoms: 8] score-trial 578 [ligand-score: #-1 at-score: -2.08107 r-state: [0] (atom-score: -0.26013) many-atoms-fit: 1 n-atoms: 8] score-trial 579 [ligand-score: #-1 at-score: -1.21561 r-state: [0] (atom-score: -0.15195) many-atoms-fit: 1 n-atoms: 8] score-trial 580 [ligand-score: #-1 at-score: 1.14759 r-state: [0] (atom-score: 0.14345) many-atoms-fit: 1 n-atoms: 8] score-trial 581 [ligand-score: #-1 at-score: -0.62121 r-state: [0] (atom-score: -0.07765) many-atoms-fit: 1 n-atoms: 8] score-trial 582 [ligand-score: #-1 at-score: -0.37255 r-state: [0] (atom-score: -0.04657) many-atoms-fit: 1 n-atoms: 8] score-trial 583 [ligand-score: #-1 at-score: -0.50355 r-state: [0] (atom-score: -0.06294) many-atoms-fit: 1 n-atoms: 8] score-trial 584 [ligand-score: #-1 at-score: -2.47067 r-state: [0] (atom-score: -0.30883) many-atoms-fit: 1 n-atoms: 8] score-trial 585 [ligand-score: #-1 at-score: -0.85976 r-state: [0] (atom-score: -0.10747) many-atoms-fit: 1 n-atoms: 8] score-trial 586 [ligand-score: #-1 at-score: -0.17948 r-state: [0] (atom-score: -0.02243) many-atoms-fit: 1 n-atoms: 8] score-trial 587 [ligand-score: #-1 at-score: 0.22029 r-state: [0] (atom-score: 0.02754) many-atoms-fit: 1 n-atoms: 8] score-trial 588 [ligand-score: #-1 at-score: -2.48424 r-state: [0] (atom-score: -0.31053) many-atoms-fit: 1 n-atoms: 8] score-trial 589 [ligand-score: #-1 at-score: 0.61798 r-state: [0] (atom-score: 0.07725) many-atoms-fit: 1 n-atoms: 8] score-trial 590 [ligand-score: #-1 at-score: -1.36784 r-state: [0] (atom-score: -0.17098) many-atoms-fit: 1 n-atoms: 8] score-trial 591 [ligand-score: #-1 at-score: -2.77427 r-state: [0] (atom-score: -0.34678) many-atoms-fit: 1 n-atoms: 8] score-trial 592 [ligand-score: #-1 at-score: -1.52627 r-state: [0] (atom-score: -0.19078) many-atoms-fit: 1 n-atoms: 8] score-trial 593 [ligand-score: #-1 at-score: -1.98100 r-state: [0] (atom-score: -0.24763) many-atoms-fit: 1 n-atoms: 8] score-trial 594 [ligand-score: #-1 at-score: 1.06389 r-state: [0] (atom-score: 0.13299) many-atoms-fit: 1 n-atoms: 8] score-trial 595 [ligand-score: #-1 at-score: -0.70113 r-state: [0] (atom-score: -0.08764) many-atoms-fit: 1 n-atoms: 8] score-trial 596 [ligand-score: #-1 at-score: 0.05811 r-state: [0] (atom-score: 0.00726) many-atoms-fit: 1 n-atoms: 8] score-trial 597 [ligand-score: #-1 at-score: 0.86393 r-state: [0] (atom-score: 0.10799) many-atoms-fit: 1 n-atoms: 8] score-trial 598 [ligand-score: #-1 at-score: -0.72039 r-state: [0] (atom-score: -0.09005) many-atoms-fit: 1 n-atoms: 8] score-trial 599 [ligand-score: #-1 at-score: -1.23159 r-state: [0] (atom-score: -0.15395) many-atoms-fit: 1 n-atoms: 8] score-trial 600 [ligand-score: #-1 at-score: -1.68710 r-state: [0] (atom-score: -0.21089) many-atoms-fit: 1 n-atoms: 8] score-trial 601 [ligand-score: #-1 at-score: 0.16854 r-state: [0] (atom-score: 0.02107) many-atoms-fit: 1 n-atoms: 8] score-trial 602 [ligand-score: #-1 at-score: 0.46446 r-state: [0] (atom-score: 0.05806) many-atoms-fit: 1 n-atoms: 8] score-trial 603 [ligand-score: #-1 at-score: -1.09196 r-state: [0] (atom-score: -0.13649) many-atoms-fit: 1 n-atoms: 8] score-trial 604 [ligand-score: #-1 at-score: -1.57032 r-state: [0] (atom-score: -0.19629) many-atoms-fit: 1 n-atoms: 8] score-trial 605 [ligand-score: #-1 at-score: 0.15643 r-state: [0] (atom-score: 0.01955) many-atoms-fit: 1 n-atoms: 8] score-trial 606 [ligand-score: #-1 at-score: -2.26323 r-state: [0] (atom-score: -0.28290) many-atoms-fit: 1 n-atoms: 8] score-trial 607 [ligand-score: #-1 at-score: 0.01448 r-state: [0] (atom-score: 0.00181) many-atoms-fit: 1 n-atoms: 8] score-trial 608 [ligand-score: #-1 at-score: -1.47528 r-state: [0] (atom-score: -0.18441) many-atoms-fit: 1 n-atoms: 8] score-trial 609 [ligand-score: #-1 at-score: -0.07970 r-state: [0] (atom-score: -0.00996) many-atoms-fit: 1 n-atoms: 8] score-trial 610 [ligand-score: #-1 at-score: 0.51278 r-state: [0] (atom-score: 0.06410) many-atoms-fit: 1 n-atoms: 8] score-trial 611 [ligand-score: #-1 at-score: 0.31408 r-state: [0] (atom-score: 0.03926) many-atoms-fit: 1 n-atoms: 8] score-trial 612 [ligand-score: #-1 at-score: -0.02914 r-state: [0] (atom-score: -0.00364) many-atoms-fit: 1 n-atoms: 8] score-trial 613 [ligand-score: #-1 at-score: -0.44146 r-state: [0] (atom-score: -0.05518) many-atoms-fit: 1 n-atoms: 8] score-trial 614 [ligand-score: #-1 at-score: -1.59571 r-state: [0] (atom-score: -0.19946) many-atoms-fit: 1 n-atoms: 8] score-trial 615 [ligand-score: #-1 at-score: -0.16549 r-state: [0] (atom-score: -0.02069) many-atoms-fit: 1 n-atoms: 8] score-trial 616 [ligand-score: #-1 at-score: 0.30959 r-state: [0] (atom-score: 0.03870) many-atoms-fit: 1 n-atoms: 8] score-trial 617 [ligand-score: #-1 at-score: -0.17294 r-state: [0] (atom-score: -0.02162) many-atoms-fit: 1 n-atoms: 8] score-trial 618 [ligand-score: #-1 at-score: -2.61015 r-state: [0] (atom-score: -0.32627) many-atoms-fit: 1 n-atoms: 8] score-trial 619 [ligand-score: #-1 at-score: -1.01731 r-state: [0] (atom-score: -0.12716) many-atoms-fit: 1 n-atoms: 8] score-trial 620 [ligand-score: #-1 at-score: -2.20277 r-state: [0] (atom-score: -0.27535) many-atoms-fit: 1 n-atoms: 8] score-trial 621 [ligand-score: #-1 at-score: -0.68271 r-state: [0] (atom-score: -0.08534) many-atoms-fit: 1 n-atoms: 8] score-trial 622 [ligand-score: #-1 at-score: 2.10208 r-state: [0] (atom-score: 0.26276) many-atoms-fit: 1 n-atoms: 8] score-trial 623 [ligand-score: #-1 at-score: -2.21798 r-state: [0] (atom-score: -0.27725) many-atoms-fit: 1 n-atoms: 8] score-trial 624 [ligand-score: #-1 at-score: -1.95167 r-state: [0] (atom-score: -0.24396) many-atoms-fit: 1 n-atoms: 8] score-trial 625 [ligand-score: #-1 at-score: 1.36619 r-state: [0] (atom-score: 0.17077) many-atoms-fit: 1 n-atoms: 8] score-trial 626 [ligand-score: #-1 at-score: -1.98547 r-state: [0] (atom-score: -0.24818) many-atoms-fit: 1 n-atoms: 8] score-trial 627 [ligand-score: #-1 at-score: -1.62426 r-state: [0] (atom-score: -0.20303) many-atoms-fit: 1 n-atoms: 8] score-trial 628 [ligand-score: #-1 at-score: -0.81652 r-state: [0] (atom-score: -0.10207) many-atoms-fit: 1 n-atoms: 8] score-trial 629 [ligand-score: #-1 at-score: 0.81819 r-state: [0] (atom-score: 0.10227) many-atoms-fit: 1 n-atoms: 8] score-trial 630 [ligand-score: #-1 at-score: 0.49046 r-state: [0] (atom-score: 0.06131) many-atoms-fit: 1 n-atoms: 8] score-trial 631 [ligand-score: #-1 at-score: -0.98974 r-state: [0] (atom-score: -0.12372) many-atoms-fit: 1 n-atoms: 8] score-trial 632 [ligand-score: #-1 at-score: -2.90799 r-state: [0] (atom-score: -0.36350) many-atoms-fit: 1 n-atoms: 8] score-trial 633 [ligand-score: #-1 at-score: 0.92562 r-state: [0] (atom-score: 0.11570) many-atoms-fit: 1 n-atoms: 8] score-trial 634 [ligand-score: #-1 at-score: 0.01498 r-state: [0] (atom-score: 0.00187) many-atoms-fit: 1 n-atoms: 8] score-trial 635 [ligand-score: #-1 at-score: 0.47625 r-state: [0] (atom-score: 0.05953) many-atoms-fit: 1 n-atoms: 8] score-trial 636 [ligand-score: #-1 at-score: 1.48031 r-state: [0] (atom-score: 0.18504) many-atoms-fit: 1 n-atoms: 8] score-trial 637 [ligand-score: #-1 at-score: 2.43717 r-state: [0] (atom-score: 0.30465) many-atoms-fit: 1 n-atoms: 8] score-trial 638 [ligand-score: #-1 at-score: -0.80163 r-state: [0] (atom-score: -0.10020) many-atoms-fit: 1 n-atoms: 8] score-trial 639 [ligand-score: #-1 at-score: 0.10223 r-state: [0] (atom-score: 0.01278) many-atoms-fit: 1 n-atoms: 8] score-trial 640 [ligand-score: #-1 at-score: 0.78333 r-state: [0] (atom-score: 0.09792) many-atoms-fit: 1 n-atoms: 8] score-trial 641 [ligand-score: #-1 at-score: -1.81532 r-state: [0] (atom-score: -0.22692) many-atoms-fit: 1 n-atoms: 8] score-trial 642 [ligand-score: #-1 at-score: -1.39613 r-state: [0] (atom-score: -0.17452) many-atoms-fit: 1 n-atoms: 8] score-trial 643 [ligand-score: #-1 at-score: -0.86925 r-state: [0] (atom-score: -0.10866) many-atoms-fit: 1 n-atoms: 8] score-trial 644 [ligand-score: #-1 at-score: 1.18327 r-state: [0] (atom-score: 0.14791) many-atoms-fit: 1 n-atoms: 8] score-trial 645 [ligand-score: #-1 at-score: 0.98496 r-state: [0] (atom-score: 0.12312) many-atoms-fit: 1 n-atoms: 8] score-trial 646 [ligand-score: #-1 at-score: -0.62199 r-state: [0] (atom-score: -0.07775) many-atoms-fit: 1 n-atoms: 8] score-trial 647 [ligand-score: #-1 at-score: -1.56361 r-state: [0] (atom-score: -0.19545) many-atoms-fit: 1 n-atoms: 8] score-trial 648 [ligand-score: #-1 at-score: -1.38017 r-state: [0] (atom-score: -0.17252) many-atoms-fit: 1 n-atoms: 8] score-trial 649 [ligand-score: #-1 at-score: -2.35990 r-state: [0] (atom-score: -0.29499) many-atoms-fit: 1 n-atoms: 8] score-trial 650 [ligand-score: #-1 at-score: -0.13034 r-state: [0] (atom-score: -0.01629) many-atoms-fit: 1 n-atoms: 8] score-trial 651 [ligand-score: #-1 at-score: 1.69622 r-state: [0] (atom-score: 0.21203) many-atoms-fit: 1 n-atoms: 8] score-trial 652 [ligand-score: #-1 at-score: -2.86044 r-state: [0] (atom-score: -0.35755) many-atoms-fit: 1 n-atoms: 8] score-trial 653 [ligand-score: #-1 at-score: -2.30257 r-state: [0] (atom-score: -0.28782) many-atoms-fit: 1 n-atoms: 8] score-trial 654 [ligand-score: #-1 at-score: 1.12357 r-state: [0] (atom-score: 0.14045) many-atoms-fit: 1 n-atoms: 8] score-trial 655 [ligand-score: #-1 at-score: -0.25492 r-state: [0] (atom-score: -0.03186) many-atoms-fit: 1 n-atoms: 8] score-trial 656 [ligand-score: #-1 at-score: -1.79936 r-state: [0] (atom-score: -0.22492) many-atoms-fit: 1 n-atoms: 8] score-trial 657 [ligand-score: #-1 at-score: 0.18929 r-state: [0] (atom-score: 0.02366) many-atoms-fit: 1 n-atoms: 8] score-trial 658 [ligand-score: #-1 at-score: -1.19114 r-state: [0] (atom-score: -0.14889) many-atoms-fit: 1 n-atoms: 8] score-trial 659 [ligand-score: #-1 at-score: 1.15580 r-state: [0] (atom-score: 0.14447) many-atoms-fit: 1 n-atoms: 8] score-trial 660 [ligand-score: #-1 at-score: -0.34827 r-state: [0] (atom-score: -0.04353) many-atoms-fit: 1 n-atoms: 8] score-trial 661 [ligand-score: #-1 at-score: -0.92630 r-state: [0] (atom-score: -0.11579) many-atoms-fit: 1 n-atoms: 8] score-trial 662 [ligand-score: #-1 at-score: -0.26198 r-state: [0] (atom-score: -0.03275) many-atoms-fit: 1 n-atoms: 8] score-trial 663 [ligand-score: #-1 at-score: 1.15616 r-state: [0] (atom-score: 0.14452) many-atoms-fit: 1 n-atoms: 8] score-trial 664 [ligand-score: #-1 at-score: 0.34994 r-state: [0] (atom-score: 0.04374) many-atoms-fit: 1 n-atoms: 8] score-trial 665 [ligand-score: #-1 at-score: -1.02636 r-state: [0] (atom-score: -0.12830) many-atoms-fit: 1 n-atoms: 8] score-trial 666 [ligand-score: #-1 at-score: -1.16384 r-state: [0] (atom-score: -0.14548) many-atoms-fit: 1 n-atoms: 8] score-trial 667 [ligand-score: #-1 at-score: -1.47833 r-state: [0] (atom-score: -0.18479) many-atoms-fit: 1 n-atoms: 8] score-trial 668 [ligand-score: #-1 at-score: -0.35294 r-state: [0] (atom-score: -0.04412) many-atoms-fit: 1 n-atoms: 8] score-trial 669 [ligand-score: #-1 at-score: 1.08638 r-state: [0] (atom-score: 0.13580) many-atoms-fit: 1 n-atoms: 8] score-trial 670 [ligand-score: #-1 at-score: -0.81992 r-state: [0] (atom-score: -0.10249) many-atoms-fit: 1 n-atoms: 8] score-trial 671 [ligand-score: #-1 at-score: 0.06269 r-state: [0] (atom-score: 0.00784) many-atoms-fit: 1 n-atoms: 8] score-trial 672 [ligand-score: #-1 at-score: -0.19239 r-state: [0] (atom-score: -0.02405) many-atoms-fit: 1 n-atoms: 8] score-trial 673 [ligand-score: #-1 at-score: -1.21421 r-state: [0] (atom-score: -0.15178) many-atoms-fit: 1 n-atoms: 8] score-trial 674 [ligand-score: #-1 at-score: -1.58335 r-state: [0] (atom-score: -0.19792) many-atoms-fit: 1 n-atoms: 8] score-trial 675 [ligand-score: #-1 at-score: -1.89803 r-state: [0] (atom-score: -0.23725) many-atoms-fit: 1 n-atoms: 8] score-trial 676 [ligand-score: #-1 at-score: 0.40187 r-state: [0] (atom-score: 0.05023) many-atoms-fit: 1 n-atoms: 8] score-trial 677 [ligand-score: #-1 at-score: -1.01539 r-state: [0] (atom-score: -0.12692) many-atoms-fit: 1 n-atoms: 8] score-trial 678 [ligand-score: #-1 at-score: 0.08196 r-state: [0] (atom-score: 0.01025) many-atoms-fit: 1 n-atoms: 8] score-trial 679 [ligand-score: #-1 at-score: -2.33441 r-state: [0] (atom-score: -0.29180) many-atoms-fit: 1 n-atoms: 8] score-trial 680 [ligand-score: #-1 at-score: -1.39993 r-state: [0] (atom-score: -0.17499) many-atoms-fit: 1 n-atoms: 8] score-trial 681 [ligand-score: #-1 at-score: 1.11335 r-state: [0] (atom-score: 0.13917) many-atoms-fit: 1 n-atoms: 8] score-trial 682 [ligand-score: #-1 at-score: -0.58585 r-state: [0] (atom-score: -0.07323) many-atoms-fit: 1 n-atoms: 8] score-trial 683 [ligand-score: #-1 at-score: -2.24406 r-state: [0] (atom-score: -0.28051) many-atoms-fit: 1 n-atoms: 8] score-trial 684 [ligand-score: #-1 at-score: -0.54968 r-state: [0] (atom-score: -0.06871) many-atoms-fit: 1 n-atoms: 8] score-trial 685 [ligand-score: #-1 at-score: -1.85747 r-state: [0] (atom-score: -0.23218) many-atoms-fit: 1 n-atoms: 8] score-trial 686 [ligand-score: #-1 at-score: -1.16463 r-state: [0] (atom-score: -0.14558) many-atoms-fit: 1 n-atoms: 8] score-trial 687 [ligand-score: #-1 at-score: -2.74914 r-state: [0] (atom-score: -0.34364) many-atoms-fit: 1 n-atoms: 8] score-trial 688 [ligand-score: #-1 at-score: 0.07545 r-state: [0] (atom-score: 0.00943) many-atoms-fit: 1 n-atoms: 8] score-trial 689 [ligand-score: #-1 at-score: -1.38177 r-state: [0] (atom-score: -0.17272) many-atoms-fit: 1 n-atoms: 8] score-trial 690 [ligand-score: #-1 at-score: -0.34753 r-state: [0] (atom-score: -0.04344) many-atoms-fit: 1 n-atoms: 8] score-trial 691 [ligand-score: #-1 at-score: 0.76582 r-state: [0] (atom-score: 0.09573) many-atoms-fit: 1 n-atoms: 8] score-trial 692 [ligand-score: #-1 at-score: -1.76711 r-state: [0] (atom-score: -0.22089) many-atoms-fit: 1 n-atoms: 8] score-trial 693 [ligand-score: #-1 at-score: -0.54006 r-state: [0] (atom-score: -0.06751) many-atoms-fit: 1 n-atoms: 8] score-trial 694 [ligand-score: #-1 at-score: -0.20829 r-state: [0] (atom-score: -0.02604) many-atoms-fit: 1 n-atoms: 8] score-trial 695 [ligand-score: #-1 at-score: -0.93125 r-state: [0] (atom-score: -0.11641) many-atoms-fit: 1 n-atoms: 8] score-trial 696 [ligand-score: #-1 at-score: -0.07899 r-state: [0] (atom-score: -0.00987) many-atoms-fit: 1 n-atoms: 8] score-trial 697 [ligand-score: #-1 at-score: -0.73861 r-state: [0] (atom-score: -0.09233) many-atoms-fit: 1 n-atoms: 8] score-trial 698 [ligand-score: #-1 at-score: 0.74723 r-state: [0] (atom-score: 0.09340) many-atoms-fit: 1 n-atoms: 8] score-trial 699 [ligand-score: #-1 at-score: -0.82444 r-state: [0] (atom-score: -0.10305) many-atoms-fit: 1 n-atoms: 8] score-trial 700 [ligand-score: #-1 at-score: -0.69684 r-state: [0] (atom-score: -0.08710) many-atoms-fit: 1 n-atoms: 8] score-trial 701 [ligand-score: #-1 at-score: -0.77436 r-state: [0] (atom-score: -0.09680) many-atoms-fit: 1 n-atoms: 8] score-trial 702 [ligand-score: #-1 at-score: 0.93536 r-state: [0] (atom-score: 0.11692) many-atoms-fit: 1 n-atoms: 8] score-trial 703 [ligand-score: #-1 at-score: -0.88368 r-state: [0] (atom-score: -0.11046) many-atoms-fit: 1 n-atoms: 8] score-trial 704 [ligand-score: #-1 at-score: 0.07551 r-state: [0] (atom-score: 0.00944) many-atoms-fit: 1 n-atoms: 8] score-trial 705 [ligand-score: #-1 at-score: -0.94704 r-state: [0] (atom-score: -0.11838) many-atoms-fit: 1 n-atoms: 8] score-trial 706 [ligand-score: #-1 at-score: 0.52384 r-state: [0] (atom-score: 0.06548) many-atoms-fit: 1 n-atoms: 8] score-trial 707 [ligand-score: #-1 at-score: -0.64794 r-state: [0] (atom-score: -0.08099) many-atoms-fit: 1 n-atoms: 8] score-trial 708 [ligand-score: #-1 at-score: -0.94735 r-state: [0] (atom-score: -0.11842) many-atoms-fit: 1 n-atoms: 8] score-trial 709 [ligand-score: #-1 at-score: -2.13983 r-state: [0] (atom-score: -0.26748) many-atoms-fit: 1 n-atoms: 8] score-trial 710 [ligand-score: #-1 at-score: -0.57253 r-state: [0] (atom-score: -0.07157) many-atoms-fit: 1 n-atoms: 8] score-trial 711 [ligand-score: #-1 at-score: -1.91017 r-state: [0] (atom-score: -0.23877) many-atoms-fit: 1 n-atoms: 8] score-trial 712 [ligand-score: #-1 at-score: 1.64941 r-state: [0] (atom-score: 0.20618) many-atoms-fit: 1 n-atoms: 8] score-trial 713 [ligand-score: #-1 at-score: -0.66922 r-state: [0] (atom-score: -0.08365) many-atoms-fit: 1 n-atoms: 8] score-trial 714 [ligand-score: #-1 at-score: -2.14483 r-state: [0] (atom-score: -0.26810) many-atoms-fit: 1 n-atoms: 8] score-trial 715 [ligand-score: #-1 at-score: -1.90428 r-state: [0] (atom-score: -0.23804) many-atoms-fit: 1 n-atoms: 8] score-trial 716 [ligand-score: #-1 at-score: 0.07830 r-state: [0] (atom-score: 0.00979) many-atoms-fit: 1 n-atoms: 8] score-trial 717 [ligand-score: #-1 at-score: -2.70891 r-state: [0] (atom-score: -0.33861) many-atoms-fit: 1 n-atoms: 8] score-trial 718 [ligand-score: #-1 at-score: -1.64130 r-state: [0] (atom-score: -0.20516) many-atoms-fit: 1 n-atoms: 8] score-trial 719 [ligand-score: #-1 at-score: -2.36247 r-state: [0] (atom-score: -0.29531) many-atoms-fit: 1 n-atoms: 8] score-trial 720 [ligand-score: #-1 at-score: 0.14296 r-state: [0] (atom-score: 0.01787) many-atoms-fit: 1 n-atoms: 8] score-trial 721 [ligand-score: #-1 at-score: -0.75067 r-state: [0] (atom-score: -0.09383) many-atoms-fit: 1 n-atoms: 8] score-trial 722 [ligand-score: #-1 at-score: -0.18734 r-state: [0] (atom-score: -0.02342) many-atoms-fit: 1 n-atoms: 8] score-trial 723 [ligand-score: #-1 at-score: -1.32084 r-state: [0] (atom-score: -0.16511) many-atoms-fit: 1 n-atoms: 8] score-trial 724 [ligand-score: #-1 at-score: -0.58157 r-state: [0] (atom-score: -0.07270) many-atoms-fit: 1 n-atoms: 8] score-trial 725 [ligand-score: #-1 at-score: -1.47035 r-state: [0] (atom-score: -0.18379) many-atoms-fit: 1 n-atoms: 8] score-trial 726 [ligand-score: #-1 at-score: 0.12845 r-state: [0] (atom-score: 0.01606) many-atoms-fit: 1 n-atoms: 8] score-trial 727 [ligand-score: #-1 at-score: -0.40030 r-state: [0] (atom-score: -0.05004) many-atoms-fit: 1 n-atoms: 8] score-trial 728 [ligand-score: #-1 at-score: 1.00837 r-state: [0] (atom-score: 0.12605) many-atoms-fit: 1 n-atoms: 8] score-trial 729 [ligand-score: #-1 at-score: -3.08464 r-state: [0] (atom-score: -0.38558) many-atoms-fit: 1 n-atoms: 8] score-trial 730 [ligand-score: #-1 at-score: -2.66080 r-state: [0] (atom-score: -0.33260) many-atoms-fit: 1 n-atoms: 8] score-trial 731 [ligand-score: #-1 at-score: -0.88916 r-state: [0] (atom-score: -0.11114) many-atoms-fit: 1 n-atoms: 8] score-trial 732 [ligand-score: #-1 at-score: 1.59147 r-state: [0] (atom-score: 0.19893) many-atoms-fit: 1 n-atoms: 8] score-trial 733 [ligand-score: #-1 at-score: 0.27884 r-state: [0] (atom-score: 0.03485) many-atoms-fit: 1 n-atoms: 8] score-trial 734 [ligand-score: #-1 at-score: -1.97088 r-state: [0] (atom-score: -0.24636) many-atoms-fit: 1 n-atoms: 8] score-trial 735 [ligand-score: #-1 at-score: -2.84824 r-state: [0] (atom-score: -0.35603) many-atoms-fit: 1 n-atoms: 8] score-trial 736 [ligand-score: #-1 at-score: -0.01028 r-state: [0] (atom-score: -0.00128) many-atoms-fit: 1 n-atoms: 8] score-trial 737 [ligand-score: #-1 at-score: -1.79018 r-state: [0] (atom-score: -0.22377) many-atoms-fit: 1 n-atoms: 8] score-trial 738 [ligand-score: #-1 at-score: 0.01017 r-state: [0] (atom-score: 0.00127) many-atoms-fit: 1 n-atoms: 8] score-trial 739 [ligand-score: #-1 at-score: -0.32260 r-state: [0] (atom-score: -0.04033) many-atoms-fit: 1 n-atoms: 8] score-trial 740 [ligand-score: #-1 at-score: -1.16911 r-state: [0] (atom-score: -0.14614) many-atoms-fit: 1 n-atoms: 8] score-trial 741 [ligand-score: #-1 at-score: -1.42341 r-state: [0] (atom-score: -0.17793) many-atoms-fit: 1 n-atoms: 8] score-trial 742 [ligand-score: #-1 at-score: -0.41912 r-state: [0] (atom-score: -0.05239) many-atoms-fit: 1 n-atoms: 8] score-trial 743 [ligand-score: #-1 at-score: -1.39988 r-state: [0] (atom-score: -0.17498) many-atoms-fit: 1 n-atoms: 8] score-trial 744 [ligand-score: #-1 at-score: -2.32963 r-state: [0] (atom-score: -0.29120) many-atoms-fit: 1 n-atoms: 8] score-trial 745 [ligand-score: #-1 at-score: 0.97263 r-state: [0] (atom-score: 0.12158) many-atoms-fit: 1 n-atoms: 8] score-trial 746 [ligand-score: #-1 at-score: 1.20657 r-state: [0] (atom-score: 0.15082) many-atoms-fit: 1 n-atoms: 8] score-trial 747 [ligand-score: #-1 at-score: -0.73782 r-state: [0] (atom-score: -0.09223) many-atoms-fit: 1 n-atoms: 8] score-trial 748 [ligand-score: #-1 at-score: 0.05841 r-state: [0] (atom-score: 0.00730) many-atoms-fit: 1 n-atoms: 8] score-trial 749 [ligand-score: #-1 at-score: -3.20385 r-state: [0] (atom-score: -0.40048) many-atoms-fit: 1 n-atoms: 8] score-trial 750 [ligand-score: #-1 at-score: 0.31383 r-state: [0] (atom-score: 0.03923) many-atoms-fit: 1 n-atoms: 8] score-trial 751 [ligand-score: #-1 at-score: 0.57185 r-state: [0] (atom-score: 0.07148) many-atoms-fit: 1 n-atoms: 8] score-trial 752 [ligand-score: #-1 at-score: -0.99741 r-state: [0] (atom-score: -0.12468) many-atoms-fit: 1 n-atoms: 8] score-trial 753 [ligand-score: #-1 at-score: -0.91534 r-state: [0] (atom-score: -0.11442) many-atoms-fit: 1 n-atoms: 8] score-trial 754 [ligand-score: #-1 at-score: -1.00481 r-state: [0] (atom-score: -0.12560) many-atoms-fit: 1 n-atoms: 8] score-trial 755 [ligand-score: #-1 at-score: -2.29870 r-state: [0] (atom-score: -0.28734) many-atoms-fit: 1 n-atoms: 8] score-trial 756 [ligand-score: #-1 at-score: -1.04961 r-state: [0] (atom-score: -0.13120) many-atoms-fit: 1 n-atoms: 8] score-trial 757 [ligand-score: #-1 at-score: -1.53725 r-state: [0] (atom-score: -0.19216) many-atoms-fit: 1 n-atoms: 8] score-trial 758 [ligand-score: #-1 at-score: 1.48459 r-state: [0] (atom-score: 0.18557) many-atoms-fit: 1 n-atoms: 8] score-trial 759 [ligand-score: #-1 at-score: -2.16315 r-state: [0] (atom-score: -0.27039) many-atoms-fit: 1 n-atoms: 8] score-trial 760 [ligand-score: #-1 at-score: 1.34406 r-state: [0] (atom-score: 0.16801) many-atoms-fit: 1 n-atoms: 8] score-trial 761 [ligand-score: #-1 at-score: -0.42547 r-state: [0] (atom-score: -0.05318) many-atoms-fit: 1 n-atoms: 8] score-trial 762 [ligand-score: #-1 at-score: 1.38334 r-state: [0] (atom-score: 0.17292) many-atoms-fit: 1 n-atoms: 8] score-trial 763 [ligand-score: #-1 at-score: 0.63716 r-state: [0] (atom-score: 0.07965) many-atoms-fit: 1 n-atoms: 8] score-trial 764 [ligand-score: #-1 at-score: -1.94584 r-state: [0] (atom-score: -0.24323) many-atoms-fit: 1 n-atoms: 8] score-trial 765 [ligand-score: #-1 at-score: 1.44550 r-state: [0] (atom-score: 0.18069) many-atoms-fit: 1 n-atoms: 8] score-trial 766 [ligand-score: #-1 at-score: -1.41447 r-state: [0] (atom-score: -0.17681) many-atoms-fit: 1 n-atoms: 8] score-trial 767 [ligand-score: #-1 at-score: -1.02453 r-state: [0] (atom-score: -0.12807) many-atoms-fit: 1 n-atoms: 8] score-trial 768 [ligand-score: #-1 at-score: -2.15142 r-state: [0] (atom-score: -0.26893) many-atoms-fit: 1 n-atoms: 8] score-trial 769 [ligand-score: #-1 at-score: 0.10670 r-state: [0] (atom-score: 0.01334) many-atoms-fit: 1 n-atoms: 8] score-trial 770 [ligand-score: #-1 at-score: -1.16537 r-state: [0] (atom-score: -0.14567) many-atoms-fit: 1 n-atoms: 8] score-trial 771 [ligand-score: #-1 at-score: -0.80118 r-state: [0] (atom-score: -0.10015) many-atoms-fit: 1 n-atoms: 8] score-trial 772 [ligand-score: #-1 at-score: -1.70234 r-state: [0] (atom-score: -0.21279) many-atoms-fit: 1 n-atoms: 8] score-trial 773 [ligand-score: #-1 at-score: -0.18666 r-state: [0] (atom-score: -0.02333) many-atoms-fit: 1 n-atoms: 8] score-trial 774 [ligand-score: #-1 at-score: -2.56055 r-state: [0] (atom-score: -0.32007) many-atoms-fit: 1 n-atoms: 8] score-trial 775 [ligand-score: #-1 at-score: -2.55170 r-state: [0] (atom-score: -0.31896) many-atoms-fit: 1 n-atoms: 8] score-trial 776 [ligand-score: #-1 at-score: -1.34970 r-state: [0] (atom-score: -0.16871) many-atoms-fit: 1 n-atoms: 8] score-trial 777 [ligand-score: #-1 at-score: -0.62969 r-state: [0] (atom-score: -0.07871) many-atoms-fit: 1 n-atoms: 8] score-trial 778 [ligand-score: #-1 at-score: -1.02693 r-state: [0] (atom-score: -0.12837) many-atoms-fit: 1 n-atoms: 8] score-trial 779 [ligand-score: #-1 at-score: 0.76658 r-state: [0] (atom-score: 0.09582) many-atoms-fit: 1 n-atoms: 8] score-trial 780 [ligand-score: #-1 at-score: -2.19458 r-state: [0] (atom-score: -0.27432) many-atoms-fit: 1 n-atoms: 8] score-trial 781 [ligand-score: #-1 at-score: 0.38643 r-state: [0] (atom-score: 0.04830) many-atoms-fit: 1 n-atoms: 8] score-trial 782 [ligand-score: #-1 at-score: 0.26319 r-state: [0] (atom-score: 0.03290) many-atoms-fit: 1 n-atoms: 8] score-trial 783 [ligand-score: #-1 at-score: -1.30181 r-state: [0] (atom-score: -0.16273) many-atoms-fit: 1 n-atoms: 8] score-trial 784 [ligand-score: #-1 at-score: -2.70270 r-state: [0] (atom-score: -0.33784) many-atoms-fit: 1 n-atoms: 8] score-trial 785 [ligand-score: #-1 at-score: -1.28425 r-state: [0] (atom-score: -0.16053) many-atoms-fit: 1 n-atoms: 8] score-trial 786 [ligand-score: #-1 at-score: -0.99285 r-state: [0] (atom-score: -0.12411) many-atoms-fit: 1 n-atoms: 8] score-trial 787 [ligand-score: #-1 at-score: -0.75672 r-state: [0] (atom-score: -0.09459) many-atoms-fit: 1 n-atoms: 8] score-trial 788 [ligand-score: #-1 at-score: 0.15207 r-state: [0] (atom-score: 0.01901) many-atoms-fit: 1 n-atoms: 8] score-trial 789 [ligand-score: #-1 at-score: 0.67255 r-state: [0] (atom-score: 0.08407) many-atoms-fit: 1 n-atoms: 8] score-trial 790 [ligand-score: #-1 at-score: -1.36794 r-state: [0] (atom-score: -0.17099) many-atoms-fit: 1 n-atoms: 8] score-trial 791 [ligand-score: #-1 at-score: -0.08093 r-state: [0] (atom-score: -0.01012) many-atoms-fit: 1 n-atoms: 8] score-trial 792 [ligand-score: #-1 at-score: -2.48569 r-state: [0] (atom-score: -0.31071) many-atoms-fit: 1 n-atoms: 8] score-trial 793 [ligand-score: #-1 at-score: 0.70729 r-state: [0] (atom-score: 0.08841) many-atoms-fit: 1 n-atoms: 8] score-trial 794 [ligand-score: #-1 at-score: -1.67672 r-state: [0] (atom-score: -0.20959) many-atoms-fit: 1 n-atoms: 8] score-trial 795 [ligand-score: #-1 at-score: -1.57917 r-state: [0] (atom-score: -0.19740) many-atoms-fit: 1 n-atoms: 8] score-trial 796 [ligand-score: #-1 at-score: 0.20372 r-state: [0] (atom-score: 0.02546) many-atoms-fit: 1 n-atoms: 8] score-trial 797 [ligand-score: #-1 at-score: 1.42048 r-state: [0] (atom-score: 0.17756) many-atoms-fit: 1 n-atoms: 8] score-trial 798 [ligand-score: #-1 at-score: -1.12565 r-state: [0] (atom-score: -0.14071) many-atoms-fit: 1 n-atoms: 8] score-trial 799 [ligand-score: #-1 at-score: -2.12417 r-state: [0] (atom-score: -0.26552) many-atoms-fit: 1 n-atoms: 8] score-trial 800 [ligand-score: #-1 at-score: -2.61052 r-state: [0] (atom-score: -0.32632) many-atoms-fit: 1 n-atoms: 8] score-trial 801 [ligand-score: #-1 at-score: -0.52275 r-state: [0] (atom-score: -0.06534) many-atoms-fit: 1 n-atoms: 8] score-trial 802 [ligand-score: #-1 at-score: 1.13937 r-state: [0] (atom-score: 0.14242) many-atoms-fit: 1 n-atoms: 8] score-trial 803 [ligand-score: #-1 at-score: 0.89274 r-state: [0] (atom-score: 0.11159) many-atoms-fit: 1 n-atoms: 8] score-trial 804 [ligand-score: #-1 at-score: 0.45107 r-state: [0] (atom-score: 0.05638) many-atoms-fit: 1 n-atoms: 8] score-trial 805 [ligand-score: #-1 at-score: 0.91385 r-state: [0] (atom-score: 0.11423) many-atoms-fit: 1 n-atoms: 8] score-trial 806 [ligand-score: #-1 at-score: -0.40327 r-state: [0] (atom-score: -0.05041) many-atoms-fit: 1 n-atoms: 8] score-trial 807 [ligand-score: #-1 at-score: -0.61803 r-state: [0] (atom-score: -0.07725) many-atoms-fit: 1 n-atoms: 8] score-trial 808 [ligand-score: #-1 at-score: -1.31516 r-state: [0] (atom-score: -0.16439) many-atoms-fit: 1 n-atoms: 8] score-trial 809 [ligand-score: #-1 at-score: -0.59421 r-state: [0] (atom-score: -0.07428) many-atoms-fit: 1 n-atoms: 8] score-trial 810 [ligand-score: #-1 at-score: -0.16951 r-state: [0] (atom-score: -0.02119) many-atoms-fit: 1 n-atoms: 8] score-trial 811 [ligand-score: #-1 at-score: 0.52252 r-state: [0] (atom-score: 0.06532) many-atoms-fit: 1 n-atoms: 8] score-trial 812 [ligand-score: #-1 at-score: -0.05039 r-state: [0] (atom-score: -0.00630) many-atoms-fit: 1 n-atoms: 8] score-trial 813 [ligand-score: #-1 at-score: 0.82687 r-state: [0] (atom-score: 0.10336) many-atoms-fit: 1 n-atoms: 8] score-trial 814 [ligand-score: #-1 at-score: -0.10875 r-state: [0] (atom-score: -0.01359) many-atoms-fit: 1 n-atoms: 8] score-trial 815 [ligand-score: #-1 at-score: -1.06387 r-state: [0] (atom-score: -0.13298) many-atoms-fit: 1 n-atoms: 8] score-trial 816 [ligand-score: #-1 at-score: -0.75154 r-state: [0] (atom-score: -0.09394) many-atoms-fit: 1 n-atoms: 8] score-trial 817 [ligand-score: #-1 at-score: -2.25306 r-state: [0] (atom-score: -0.28163) many-atoms-fit: 1 n-atoms: 8] score-trial 818 [ligand-score: #-1 at-score: -1.55810 r-state: [0] (atom-score: -0.19476) many-atoms-fit: 1 n-atoms: 8] score-trial 819 [ligand-score: #-1 at-score: 0.33534 r-state: [0] (atom-score: 0.04192) many-atoms-fit: 1 n-atoms: 8] score-trial 820 [ligand-score: #-1 at-score: -2.38610 r-state: [0] (atom-score: -0.29826) many-atoms-fit: 1 n-atoms: 8] score-trial 821 [ligand-score: #-1 at-score: 1.31475 r-state: [0] (atom-score: 0.16434) many-atoms-fit: 1 n-atoms: 8] score-trial 822 [ligand-score: #-1 at-score: -2.27315 r-state: [0] (atom-score: -0.28414) many-atoms-fit: 1 n-atoms: 8] score-trial 823 [ligand-score: #-1 at-score: -2.64583 r-state: [0] (atom-score: -0.33073) many-atoms-fit: 1 n-atoms: 8] score-trial 824 [ligand-score: #-1 at-score: -0.83764 r-state: [0] (atom-score: -0.10471) many-atoms-fit: 1 n-atoms: 8] score-trial 825 [ligand-score: #-1 at-score: 1.79106 r-state: [0] (atom-score: 0.22388) many-atoms-fit: 1 n-atoms: 8] score-trial 826 [ligand-score: #-1 at-score: -0.56122 r-state: [0] (atom-score: -0.07015) many-atoms-fit: 1 n-atoms: 8] score-trial 827 [ligand-score: #-1 at-score: -0.58678 r-state: [0] (atom-score: -0.07335) many-atoms-fit: 1 n-atoms: 8] score-trial 828 [ligand-score: #-1 at-score: 0.27975 r-state: [0] (atom-score: 0.03497) many-atoms-fit: 1 n-atoms: 8] score-trial 829 [ligand-score: #-1 at-score: -2.02856 r-state: [0] (atom-score: -0.25357) many-atoms-fit: 1 n-atoms: 8] score-trial 830 [ligand-score: #-1 at-score: 0.26483 r-state: [0] (atom-score: 0.03310) many-atoms-fit: 1 n-atoms: 8] score-trial 831 [ligand-score: #-1 at-score: 0.13936 r-state: [0] (atom-score: 0.01742) many-atoms-fit: 1 n-atoms: 8] score-trial 832 [ligand-score: #-1 at-score: -0.80974 r-state: [0] (atom-score: -0.10122) many-atoms-fit: 1 n-atoms: 8] score-trial 833 [ligand-score: #-1 at-score: -0.04784 r-state: [0] (atom-score: -0.00598) many-atoms-fit: 1 n-atoms: 8] score-trial 834 [ligand-score: #-1 at-score: -0.52388 r-state: [0] (atom-score: -0.06549) many-atoms-fit: 1 n-atoms: 8] score-trial 835 [ligand-score: #-1 at-score: -0.86653 r-state: [0] (atom-score: -0.10832) many-atoms-fit: 1 n-atoms: 8] score-trial 836 [ligand-score: #-1 at-score: -0.35607 r-state: [0] (atom-score: -0.04451) many-atoms-fit: 1 n-atoms: 8] score-trial 837 [ligand-score: #-1 at-score: -1.90678 r-state: [0] (atom-score: -0.23835) many-atoms-fit: 1 n-atoms: 8] score-trial 838 [ligand-score: #-1 at-score: -1.59230 r-state: [0] (atom-score: -0.19904) many-atoms-fit: 1 n-atoms: 8] score-trial 839 [ligand-score: #-1 at-score: -2.78585 r-state: [0] (atom-score: -0.34823) many-atoms-fit: 1 n-atoms: 8] score-trial 840 [ligand-score: #-1 at-score: -1.83246 r-state: [0] (atom-score: -0.22906) many-atoms-fit: 1 n-atoms: 8] score-trial 841 [ligand-score: #-1 at-score: -1.06637 r-state: [0] (atom-score: -0.13330) many-atoms-fit: 1 n-atoms: 8] score-trial 842 [ligand-score: #-1 at-score: -1.58531 r-state: [0] (atom-score: -0.19816) many-atoms-fit: 1 n-atoms: 8] score-trial 843 [ligand-score: #-1 at-score: 0.21742 r-state: [0] (atom-score: 0.02718) many-atoms-fit: 1 n-atoms: 8] score-trial 844 [ligand-score: #-1 at-score: -0.59906 r-state: [0] (atom-score: -0.07488) many-atoms-fit: 1 n-atoms: 8] score-trial 845 [ligand-score: #-1 at-score: -0.22344 r-state: [0] (atom-score: -0.02793) many-atoms-fit: 1 n-atoms: 8] score-trial 846 [ligand-score: #-1 at-score: -1.39364 r-state: [0] (atom-score: -0.17420) many-atoms-fit: 1 n-atoms: 8] score-trial 847 [ligand-score: #-1 at-score: -0.91906 r-state: [0] (atom-score: -0.11488) many-atoms-fit: 1 n-atoms: 8] score-trial 848 [ligand-score: #-1 at-score: -0.07316 r-state: [0] (atom-score: -0.00915) many-atoms-fit: 1 n-atoms: 8] score-trial 849 [ligand-score: #-1 at-score: -2.80851 r-state: [0] (atom-score: -0.35106) many-atoms-fit: 1 n-atoms: 8] score-trial 850 [ligand-score: #-1 at-score: -1.15333 r-state: [0] (atom-score: -0.14417) many-atoms-fit: 1 n-atoms: 8] score-trial 851 [ligand-score: #-1 at-score: -2.66863 r-state: [0] (atom-score: -0.33358) many-atoms-fit: 1 n-atoms: 8] score-trial 852 [ligand-score: #-1 at-score: -0.65559 r-state: [0] (atom-score: -0.08195) many-atoms-fit: 1 n-atoms: 8] score-trial 853 [ligand-score: #-1 at-score: 0.80116 r-state: [0] (atom-score: 0.10015) many-atoms-fit: 1 n-atoms: 8] score-trial 854 [ligand-score: #-1 at-score: -1.27198 r-state: [0] (atom-score: -0.15900) many-atoms-fit: 1 n-atoms: 8] score-trial 855 [ligand-score: #-1 at-score: -0.17109 r-state: [0] (atom-score: -0.02139) many-atoms-fit: 1 n-atoms: 8] score-trial 856 [ligand-score: #-1 at-score: -0.76380 r-state: [0] (atom-score: -0.09547) many-atoms-fit: 1 n-atoms: 8] score-trial 857 [ligand-score: #-1 at-score: -2.04419 r-state: [0] (atom-score: -0.25552) many-atoms-fit: 1 n-atoms: 8] score-trial 858 [ligand-score: #-1 at-score: -1.19778 r-state: [0] (atom-score: -0.14972) many-atoms-fit: 1 n-atoms: 8] score-trial 859 [ligand-score: #-1 at-score: -0.54310 r-state: [0] (atom-score: -0.06789) many-atoms-fit: 1 n-atoms: 8] score-trial 860 [ligand-score: #-1 at-score: -2.14809 r-state: [0] (atom-score: -0.26851) many-atoms-fit: 1 n-atoms: 8] score-trial 861 [ligand-score: #-1 at-score: -1.73491 r-state: [0] (atom-score: -0.21686) many-atoms-fit: 1 n-atoms: 8] score-trial 862 [ligand-score: #-1 at-score: 0.89410 r-state: [0] (atom-score: 0.11176) many-atoms-fit: 1 n-atoms: 8] score-trial 863 [ligand-score: #-1 at-score: -1.34073 r-state: [0] (atom-score: -0.16759) many-atoms-fit: 1 n-atoms: 8] score-trial 864 [ligand-score: #-1 at-score: -0.35305 r-state: [0] (atom-score: -0.04413) many-atoms-fit: 1 n-atoms: 8] score-trial 865 [ligand-score: #-1 at-score: -0.50694 r-state: [0] (atom-score: -0.06337) many-atoms-fit: 1 n-atoms: 8] score-trial 866 [ligand-score: #-1 at-score: -1.20382 r-state: [0] (atom-score: -0.15048) many-atoms-fit: 1 n-atoms: 8] score-trial 867 [ligand-score: #-1 at-score: -0.48220 r-state: [0] (atom-score: -0.06027) many-atoms-fit: 1 n-atoms: 8] score-trial 868 [ligand-score: #-1 at-score: -0.59640 r-state: [0] (atom-score: -0.07455) many-atoms-fit: 1 n-atoms: 8] score-trial 869 [ligand-score: #-1 at-score: 0.86148 r-state: [0] (atom-score: 0.10769) many-atoms-fit: 1 n-atoms: 8] score-trial 870 [ligand-score: #-1 at-score: -2.40442 r-state: [0] (atom-score: -0.30055) many-atoms-fit: 1 n-atoms: 8] score-trial 871 [ligand-score: #-1 at-score: 2.94381 r-state: [0] (atom-score: 0.36798) many-atoms-fit: 1 n-atoms: 8] score-trial 872 [ligand-score: #-1 at-score: 0.14652 r-state: [0] (atom-score: 0.01832) many-atoms-fit: 1 n-atoms: 8] score-trial 873 [ligand-score: #-1 at-score: -1.26576 r-state: [0] (atom-score: -0.15822) many-atoms-fit: 1 n-atoms: 8] score-trial 874 [ligand-score: #-1 at-score: 0.70819 r-state: [0] (atom-score: 0.08852) many-atoms-fit: 1 n-atoms: 8] score-trial 875 [ligand-score: #-1 at-score: -0.94829 r-state: [0] (atom-score: -0.11854) many-atoms-fit: 1 n-atoms: 8] score-trial 876 [ligand-score: #-1 at-score: -2.00292 r-state: [0] (atom-score: -0.25037) many-atoms-fit: 1 n-atoms: 8] score-trial 877 [ligand-score: #-1 at-score: -1.04544 r-state: [0] (atom-score: -0.13068) many-atoms-fit: 1 n-atoms: 8] score-trial 878 [ligand-score: #-1 at-score: -1.94747 r-state: [0] (atom-score: -0.24343) many-atoms-fit: 1 n-atoms: 8] score-trial 879 [ligand-score: #-1 at-score: -0.56261 r-state: [0] (atom-score: -0.07033) many-atoms-fit: 1 n-atoms: 8] score-trial 880 [ligand-score: #-1 at-score: -0.23982 r-state: [0] (atom-score: -0.02998) many-atoms-fit: 1 n-atoms: 8] score-trial 881 [ligand-score: #-1 at-score: -0.37913 r-state: [0] (atom-score: -0.04739) many-atoms-fit: 1 n-atoms: 8] score-trial 882 [ligand-score: #-1 at-score: -0.42998 r-state: [0] (atom-score: -0.05375) many-atoms-fit: 1 n-atoms: 8] score-trial 883 [ligand-score: #-1 at-score: 0.21539 r-state: [0] (atom-score: 0.02692) many-atoms-fit: 1 n-atoms: 8] score-trial 884 [ligand-score: #-1 at-score: -2.57994 r-state: [0] (atom-score: -0.32249) many-atoms-fit: 1 n-atoms: 8] score-trial 885 [ligand-score: #-1 at-score: -2.25563 r-state: [0] (atom-score: -0.28195) many-atoms-fit: 1 n-atoms: 8] score-trial 886 [ligand-score: #-1 at-score: 0.16155 r-state: [0] (atom-score: 0.02019) many-atoms-fit: 1 n-atoms: 8] score-trial 887 [ligand-score: #-1 at-score: -2.04129 r-state: [0] (atom-score: -0.25516) many-atoms-fit: 1 n-atoms: 8] score-trial 888 [ligand-score: #-1 at-score: 0.62300 r-state: [0] (atom-score: 0.07787) many-atoms-fit: 1 n-atoms: 8] score-trial 889 [ligand-score: #-1 at-score: -2.20570 r-state: [0] (atom-score: -0.27571) many-atoms-fit: 1 n-atoms: 8] score-trial 890 [ligand-score: #-1 at-score: -0.88116 r-state: [0] (atom-score: -0.11015) many-atoms-fit: 1 n-atoms: 8] score-trial 891 [ligand-score: #-1 at-score: 0.24637 r-state: [0] (atom-score: 0.03080) many-atoms-fit: 1 n-atoms: 8] score-trial 892 [ligand-score: #-1 at-score: -2.07667 r-state: [0] (atom-score: -0.25958) many-atoms-fit: 1 n-atoms: 8] score-trial 893 [ligand-score: #-1 at-score: -2.34953 r-state: [0] (atom-score: -0.29369) many-atoms-fit: 1 n-atoms: 8] score-trial 894 [ligand-score: #-1 at-score: -0.90676 r-state: [0] (atom-score: -0.11334) many-atoms-fit: 1 n-atoms: 8] score-trial 895 [ligand-score: #-1 at-score: -0.66313 r-state: [0] (atom-score: -0.08289) many-atoms-fit: 1 n-atoms: 8] score-trial 896 [ligand-score: #-1 at-score: -0.11802 r-state: [0] (atom-score: -0.01475) many-atoms-fit: 1 n-atoms: 8] score-trial 897 [ligand-score: #-1 at-score: -1.84829 r-state: [0] (atom-score: -0.23104) many-atoms-fit: 1 n-atoms: 8] score-trial 898 [ligand-score: #-1 at-score: -0.24456 r-state: [0] (atom-score: -0.03057) many-atoms-fit: 1 n-atoms: 8] score-trial 899 [ligand-score: #-1 at-score: -1.22628 r-state: [0] (atom-score: -0.15328) many-atoms-fit: 1 n-atoms: 8] score-trial 900 [ligand-score: #-1 at-score: -1.67016 r-state: [0] (atom-score: -0.20877) many-atoms-fit: 1 n-atoms: 8] score-trial 901 [ligand-score: #-1 at-score: -0.39536 r-state: [0] (atom-score: -0.04942) many-atoms-fit: 1 n-atoms: 8] score-trial 902 [ligand-score: #-1 at-score: -1.16903 r-state: [0] (atom-score: -0.14613) many-atoms-fit: 1 n-atoms: 8] score-trial 903 [ligand-score: #-1 at-score: 2.40737 r-state: [0] (atom-score: 0.30092) many-atoms-fit: 1 n-atoms: 8] score-trial 904 [ligand-score: #-1 at-score: 0.42326 r-state: [0] (atom-score: 0.05291) many-atoms-fit: 1 n-atoms: 8] score-trial 905 [ligand-score: #-1 at-score: -2.10729 r-state: [0] (atom-score: -0.26341) many-atoms-fit: 1 n-atoms: 8] score-trial 906 [ligand-score: #-1 at-score: -1.71582 r-state: [0] (atom-score: -0.21448) many-atoms-fit: 1 n-atoms: 8] score-trial 907 [ligand-score: #-1 at-score: -1.94842 r-state: [0] (atom-score: -0.24355) many-atoms-fit: 1 n-atoms: 8] score-trial 908 [ligand-score: #-1 at-score: 0.33864 r-state: [0] (atom-score: 0.04233) many-atoms-fit: 1 n-atoms: 8] score-trial 909 [ligand-score: #-1 at-score: -0.18839 r-state: [0] (atom-score: -0.02355) many-atoms-fit: 1 n-atoms: 8] score-trial 910 [ligand-score: #-1 at-score: -0.81154 r-state: [0] (atom-score: -0.10144) many-atoms-fit: 1 n-atoms: 8] score-trial 911 [ligand-score: #-1 at-score: 0.40765 r-state: [0] (atom-score: 0.05096) many-atoms-fit: 1 n-atoms: 8] score-trial 912 [ligand-score: #-1 at-score: -2.50068 r-state: [0] (atom-score: -0.31258) many-atoms-fit: 1 n-atoms: 8] score-trial 913 [ligand-score: #-1 at-score: -0.21988 r-state: [0] (atom-score: -0.02748) many-atoms-fit: 1 n-atoms: 8] score-trial 914 [ligand-score: #-1 at-score: 0.55103 r-state: [0] (atom-score: 0.06888) many-atoms-fit: 1 n-atoms: 8] score-trial 915 [ligand-score: #-1 at-score: -2.83968 r-state: [0] (atom-score: -0.35496) many-atoms-fit: 1 n-atoms: 8] score-trial 916 [ligand-score: #-1 at-score: 0.30808 r-state: [0] (atom-score: 0.03851) many-atoms-fit: 1 n-atoms: 8] score-trial 917 [ligand-score: #-1 at-score: -1.81981 r-state: [0] (atom-score: -0.22748) many-atoms-fit: 1 n-atoms: 8] score-trial 918 [ligand-score: #-1 at-score: -1.49310 r-state: [0] (atom-score: -0.18664) many-atoms-fit: 1 n-atoms: 8] score-trial 919 [ligand-score: #-1 at-score: -2.14453 r-state: [0] (atom-score: -0.26807) many-atoms-fit: 1 n-atoms: 8] score-trial 920 [ligand-score: #-1 at-score: -0.57775 r-state: [0] (atom-score: -0.07222) many-atoms-fit: 1 n-atoms: 8] score-trial 921 [ligand-score: #-1 at-score: -1.88933 r-state: [0] (atom-score: -0.23617) many-atoms-fit: 1 n-atoms: 8] score-trial 922 [ligand-score: #-1 at-score: -0.60726 r-state: [0] (atom-score: -0.07591) many-atoms-fit: 1 n-atoms: 8] score-trial 923 [ligand-score: #-1 at-score: -0.62676 r-state: [0] (atom-score: -0.07834) many-atoms-fit: 1 n-atoms: 8] score-trial 924 [ligand-score: #-1 at-score: 0.10430 r-state: [0] (atom-score: 0.01304) many-atoms-fit: 1 n-atoms: 8] score-trial 925 [ligand-score: #-1 at-score: -1.66944 r-state: [0] (atom-score: -0.20868) many-atoms-fit: 1 n-atoms: 8] score-trial 926 [ligand-score: #-1 at-score: -1.46764 r-state: [0] (atom-score: -0.18346) many-atoms-fit: 1 n-atoms: 8] score-trial 927 [ligand-score: #-1 at-score: -0.52279 r-state: [0] (atom-score: -0.06535) many-atoms-fit: 1 n-atoms: 8] score-trial 928 [ligand-score: #-1 at-score: -2.95211 r-state: [0] (atom-score: -0.36901) many-atoms-fit: 1 n-atoms: 8] score-trial 929 [ligand-score: #-1 at-score: -2.02011 r-state: [0] (atom-score: -0.25251) many-atoms-fit: 1 n-atoms: 8] score-trial 930 [ligand-score: #-1 at-score: -2.40384 r-state: [0] (atom-score: -0.30048) many-atoms-fit: 1 n-atoms: 8] score-trial 931 [ligand-score: #-1 at-score: 1.50381 r-state: [0] (atom-score: 0.18798) many-atoms-fit: 1 n-atoms: 8] score-trial 932 [ligand-score: #-1 at-score: -1.25676 r-state: [0] (atom-score: -0.15709) many-atoms-fit: 1 n-atoms: 8] score-trial 933 [ligand-score: #-1 at-score: 1.72445 r-state: [0] (atom-score: 0.21556) many-atoms-fit: 1 n-atoms: 8] score-trial 934 [ligand-score: #-1 at-score: 0.87503 r-state: [0] (atom-score: 0.10938) many-atoms-fit: 1 n-atoms: 8] score-trial 935 [ligand-score: #-1 at-score: 1.47604 r-state: [0] (atom-score: 0.18451) many-atoms-fit: 1 n-atoms: 8] score-trial 936 [ligand-score: #-1 at-score: -1.86225 r-state: [0] (atom-score: -0.23278) many-atoms-fit: 1 n-atoms: 8] score-trial 937 [ligand-score: #-1 at-score: -0.17070 r-state: [0] (atom-score: -0.02134) many-atoms-fit: 1 n-atoms: 8] score-trial 938 [ligand-score: #-1 at-score: 0.81950 r-state: [0] (atom-score: 0.10244) many-atoms-fit: 1 n-atoms: 8] score-trial 939 [ligand-score: #-1 at-score: -0.96305 r-state: [0] (atom-score: -0.12038) many-atoms-fit: 1 n-atoms: 8] score-trial 940 [ligand-score: #-1 at-score: -0.94281 r-state: [0] (atom-score: -0.11785) many-atoms-fit: 1 n-atoms: 8] score-trial 941 [ligand-score: #-1 at-score: -1.42891 r-state: [0] (atom-score: -0.17861) many-atoms-fit: 1 n-atoms: 8] score-trial 942 [ligand-score: #-1 at-score: -1.25225 r-state: [0] (atom-score: -0.15653) many-atoms-fit: 1 n-atoms: 8] score-trial 943 [ligand-score: #-1 at-score: -1.87844 r-state: [0] (atom-score: -0.23481) many-atoms-fit: 1 n-atoms: 8] score-trial 944 [ligand-score: #-1 at-score: -0.60139 r-state: [0] (atom-score: -0.07517) many-atoms-fit: 1 n-atoms: 8] score-trial 945 [ligand-score: #-1 at-score: -1.22355 r-state: [0] (atom-score: -0.15294) many-atoms-fit: 1 n-atoms: 8] score-trial 946 [ligand-score: #-1 at-score: -1.61374 r-state: [0] (atom-score: -0.20172) many-atoms-fit: 1 n-atoms: 8] score-trial 947 [ligand-score: #-1 at-score: -0.12200 r-state: [0] (atom-score: -0.01525) many-atoms-fit: 1 n-atoms: 8] score-trial 948 [ligand-score: #-1 at-score: -3.39649 r-state: [0] (atom-score: -0.42456) many-atoms-fit: 1 n-atoms: 8] score-trial 949 [ligand-score: #-1 at-score: 0.53901 r-state: [0] (atom-score: 0.06738) many-atoms-fit: 1 n-atoms: 8] score-trial 950 [ligand-score: #-1 at-score: -1.59713 r-state: [0] (atom-score: -0.19964) many-atoms-fit: 1 n-atoms: 8] score-trial 951 [ligand-score: #-1 at-score: -0.36805 r-state: [0] (atom-score: -0.04601) many-atoms-fit: 1 n-atoms: 8] score-trial 952 [ligand-score: #-1 at-score: -2.25579 r-state: [0] (atom-score: -0.28197) many-atoms-fit: 1 n-atoms: 8] score-trial 953 [ligand-score: #-1 at-score: 0.46922 r-state: [0] (atom-score: 0.05865) many-atoms-fit: 1 n-atoms: 8] score-trial 954 [ligand-score: #-1 at-score: 1.36565 r-state: [0] (atom-score: 0.17071) many-atoms-fit: 1 n-atoms: 8] score-trial 955 [ligand-score: #-1 at-score: 0.78335 r-state: [0] (atom-score: 0.09792) many-atoms-fit: 1 n-atoms: 8] score-trial 956 [ligand-score: #-1 at-score: -1.79206 r-state: [0] (atom-score: -0.22401) many-atoms-fit: 1 n-atoms: 8] score-trial 957 [ligand-score: #-1 at-score: -1.55447 r-state: [0] (atom-score: -0.19431) many-atoms-fit: 1 n-atoms: 8] score-trial 958 [ligand-score: #-1 at-score: -1.00812 r-state: [0] (atom-score: -0.12602) many-atoms-fit: 1 n-atoms: 8] score-trial 959 [ligand-score: #-1 at-score: 0.19263 r-state: [0] (atom-score: 0.02408) many-atoms-fit: 1 n-atoms: 8] score-trial 960 [ligand-score: #-1 at-score: -0.96978 r-state: [0] (atom-score: -0.12122) many-atoms-fit: 1 n-atoms: 8] score-trial 961 [ligand-score: #-1 at-score: 2.07095 r-state: [0] (atom-score: 0.25887) many-atoms-fit: 1 n-atoms: 8] score-trial 962 [ligand-score: #-1 at-score: -0.61527 r-state: [0] (atom-score: -0.07691) many-atoms-fit: 1 n-atoms: 8] score-trial 963 [ligand-score: #-1 at-score: 1.74742 r-state: [0] (atom-score: 0.21843) many-atoms-fit: 1 n-atoms: 8] score-trial 964 [ligand-score: #-1 at-score: -0.81079 r-state: [0] (atom-score: -0.10135) many-atoms-fit: 1 n-atoms: 8] score-trial 965 [ligand-score: #-1 at-score: -0.19974 r-state: [0] (atom-score: -0.02497) many-atoms-fit: 1 n-atoms: 8] score-trial 966 [ligand-score: #-1 at-score: -0.59058 r-state: [0] (atom-score: -0.07382) many-atoms-fit: 1 n-atoms: 8] score-trial 967 [ligand-score: #-1 at-score: -0.79094 r-state: [0] (atom-score: -0.09887) many-atoms-fit: 1 n-atoms: 8] score-trial 968 [ligand-score: #-1 at-score: 0.50054 r-state: [0] (atom-score: 0.06257) many-atoms-fit: 1 n-atoms: 8] score-trial 969 [ligand-score: #-1 at-score: -0.82377 r-state: [0] (atom-score: -0.10297) many-atoms-fit: 1 n-atoms: 8] score-trial 970 [ligand-score: #-1 at-score: -1.21454 r-state: [0] (atom-score: -0.15182) many-atoms-fit: 1 n-atoms: 8] score-trial 971 [ligand-score: #-1 at-score: -2.79174 r-state: [0] (atom-score: -0.34897) many-atoms-fit: 1 n-atoms: 8] score-trial 972 [ligand-score: #-1 at-score: 1.46880 r-state: [0] (atom-score: 0.18360) many-atoms-fit: 1 n-atoms: 8] score-trial 973 [ligand-score: #-1 at-score: 1.08406 r-state: [0] (atom-score: 0.13551) many-atoms-fit: 1 n-atoms: 8] score-trial 974 [ligand-score: #-1 at-score: -2.36767 r-state: [0] (atom-score: -0.29596) many-atoms-fit: 1 n-atoms: 8] score-trial 975 [ligand-score: #-1 at-score: -0.97103 r-state: [0] (atom-score: -0.12138) many-atoms-fit: 1 n-atoms: 8] score-trial 976 [ligand-score: #-1 at-score: -1.29378 r-state: [0] (atom-score: -0.16172) many-atoms-fit: 1 n-atoms: 8] score-trial 977 [ligand-score: #-1 at-score: -0.60521 r-state: [0] (atom-score: -0.07565) many-atoms-fit: 1 n-atoms: 8] score-trial 978 [ligand-score: #-1 at-score: -0.73821 r-state: [0] (atom-score: -0.09228) many-atoms-fit: 1 n-atoms: 8] score-trial 979 [ligand-score: #-1 at-score: -0.89089 r-state: [0] (atom-score: -0.11136) many-atoms-fit: 1 n-atoms: 8] score-trial 980 [ligand-score: #-1 at-score: 0.57503 r-state: [0] (atom-score: 0.07188) many-atoms-fit: 1 n-atoms: 8] score-trial 981 [ligand-score: #-1 at-score: 0.38475 r-state: [0] (atom-score: 0.04809) many-atoms-fit: 1 n-atoms: 8] score-trial 982 [ligand-score: #-1 at-score: 0.37071 r-state: [0] (atom-score: 0.04634) many-atoms-fit: 1 n-atoms: 8] score-trial 983 [ligand-score: #-1 at-score: -1.36456 r-state: [0] (atom-score: -0.17057) many-atoms-fit: 1 n-atoms: 8] score-trial 984 [ligand-score: #-1 at-score: -0.82066 r-state: [0] (atom-score: -0.10258) many-atoms-fit: 1 n-atoms: 8] score-trial 985 [ligand-score: #-1 at-score: -1.19886 r-state: [0] (atom-score: -0.14986) many-atoms-fit: 1 n-atoms: 8] score-trial 986 [ligand-score: #-1 at-score: 0.56418 r-state: [0] (atom-score: 0.07052) many-atoms-fit: 1 n-atoms: 8] score-trial 987 [ligand-score: #-1 at-score: -2.40426 r-state: [0] (atom-score: -0.30053) many-atoms-fit: 1 n-atoms: 8] score-trial 988 [ligand-score: #-1 at-score: -0.01469 r-state: [0] (atom-score: -0.00184) many-atoms-fit: 1 n-atoms: 8] score-trial 989 [ligand-score: #-1 at-score: -0.77177 r-state: [0] (atom-score: -0.09647) many-atoms-fit: 1 n-atoms: 8] score-trial 990 [ligand-score: #-1 at-score: -2.24057 r-state: [0] (atom-score: -0.28007) many-atoms-fit: 1 n-atoms: 8] score-trial 991 [ligand-score: #-1 at-score: -0.94923 r-state: [0] (atom-score: -0.11865) many-atoms-fit: 1 n-atoms: 8] score-trial 992 [ligand-score: #-1 at-score: -1.84036 r-state: [0] (atom-score: -0.23005) many-atoms-fit: 1 n-atoms: 8] score-trial 993 [ligand-score: #-1 at-score: -1.38739 r-state: [0] (atom-score: -0.17342) many-atoms-fit: 1 n-atoms: 8] score-trial 994 [ligand-score: #-1 at-score: -1.32963 r-state: [0] (atom-score: -0.16620) many-atoms-fit: 1 n-atoms: 8] score-trial 995 [ligand-score: #-1 at-score: -0.95906 r-state: [0] (atom-score: -0.11988) many-atoms-fit: 1 n-atoms: 8] score-trial 996 [ligand-score: #-1 at-score: -1.45639 r-state: [0] (atom-score: -0.18205) many-atoms-fit: 1 n-atoms: 8] score-trial 997 [ligand-score: #-1 at-score: -0.41123 r-state: [0] (atom-score: -0.05140) many-atoms-fit: 1 n-atoms: 8] score-trial 998 [ligand-score: #-1 at-score: -1.07553 r-state: [0] (atom-score: -0.13444) many-atoms-fit: 1 n-atoms: 8] score-trial 999 [ligand-score: #-1 at-score: -1.88269 r-state: [0] (atom-score: -0.23534) many-atoms-fit: 1 n-atoms: 8] WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model INFO:: mutating residue in add_cb_to_terminal_res INFO:: backup file coot-backup/atom_selection_from_insulin.res_Fri_Mar_24_16:29:00_2017_modification_0.res ERROR transfering AFIX back WARNING:: failed to get AFIX handle for "" 2010 "HIS" " N " WARNING:: failed to get AFIX handle for "" 2010 "HIS" " CA " WARNING:: failed to get AFIX handle for "" 2010 "HIS" " C " WARNING:: failed to get AFIX handle for "" 2010 "HIS" " O " WARNING:: failed to get AFIX handle for "" 2010 "HIS" " CB " WARNING:: failed to get AFIX handle for "" 2010 "HIS" " CG " WARNING:: failed to get AFIX handle for "" 2010 "HIS" " ND1" WARNING:: failed to get AFIX handle for "" 2010 "HIS" " CE1" WARNING:: failed to get AFIX handle for "" 2010 "HIS" " NE2" WARNING:: failed to get AFIX handle for "" 2010 "HIS" " CD2" INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_insulin.res_Fri_Mar_24_16:29:00_2017_modification_0.res 1/D/3069 {HOH}/ O altLoc :: segid :: pos: (3.00000,-1.00000,60.00000) B-factor: 45.00000 added to molecule INFO:: Protein centre at: xyz = ( -0.2998, 10.6, 57.56) using sigma cut off 0.60000 Calling lig.water_fit() INFO:: find_clusters map_rms is 0.30517 INFO:: Using density cut-off: 0.18310 (0.60000 sigma) (mean -0.02035 stdev: 0.11193) INFO:: Blobs with volume larger than 11.00000 A^3 are too big to be considered waters. INFO:: Using water to protein distance limits: 2.40000 3.20000 INFO:: Finding clusters...done ------------------------------------------------------------- INFO:: cluster at xyz = ( -4.859, 20.8, 69.7) is too big to be water INFO:: cluster at xyz = ( 4.249, -1.354, 48.69) is too big to be water INFO:: cluster at xyz = ( 0.05491, 16.3, 69.67) is too big to be water INFO:: cluster at xyz = ( 15.59, 8.13, 53.24) is too big to be water INFO:: cluster at xyz = ( 20.55, 4.875, 65.84) is too big to be water INFO:: cluster at xyz = ( -5.054, 9.822, 69.12) is too big to be water INFO:: found 28 waters in water fitting Done - back from lig.water_fit() DEBUG:: new_waters_mol_flag: 0 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_insulin.res_Fri_Mar_24_16:29:00_2017_modification_1.res ERROR transfering AFIX back WARNING:: failed to get AFIX handle for "" 3069 "HOH" " O " INFO:: Adding to solvent chain: D LATT LINE: LATT -1 SFAC LINE: SFAC C H N O S SE CL WARNING:: BAD ATOM line 17 2 field(s) :DAMP 0.3: INFO:: CELL set to 42.14000 83.03000 89.79000 90.00000 90.00000 90.00000 READ-INS:: Spacegroup: "P 21 21 21" INFO:: chain has 5 residues Symmetry available for this molecule Molecule 99 read successfully LATT LINE: LATT -1 SFAC LINE: SFAC C H N O MG CL INFO:: CELL set to 14.08000 32.76000 18.66000 90.00000 101.73000 90.00000 READ-INS:: Spacegroup: "P 1 21 1" INFO:: chain has 23 residues Symmetry available for this molecule Molecule 100 read successfully INFO:: SHELXL file new-horma.ins written. LATT LINE: LATT -1 SFAC LINE: SFAC C H N O MG CL INFO:: CELL set to 14.08000 32.76000 18.66000 90.00000 101.73000 90.00000 READ-INS:: Spacegroup: "P 1 21 1" INFO:: chain has 23 residues Symmetry available for this molecule Molecule 101 read successfully LATT LINE: LATT -2 SFAC LINE: SFAC S INFO:: CELL set to 108.99900 108.99900 107.55500 90.00000 90.00000 90.00000 READ-INS:: Spacegroup: "I 4 2 2" INFO:: chain has 4 residues Symmetry available for this molecule Molecule 102 read successfully INFO:: Creating directory coot-ccp4 INFO:: Reading coordinate file: coot-ccp4/monomer-3GP.pdb PDB file coot-ccp4/monomer-3GP.pdb has been read. Spacegroup: P 1 INFO:: Found 1 models Model 1 had 0 links Molecule 103 read successfully DEBUG:: there were 1 types with no dictionary INFO:: backup file coot-backup/coot-ccp4_monomer-3GP.pdb_Fri_Mar_24_16:29:08_2017_modification_0.pdb.gz Welcome to Coot INFO:: backup file coot-backup/coot-ccp4_monomer-3GP.pdb_Fri_Mar_24_16:29:08_2017_modification_1.pdb.gz INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/monomer-3GP.pdb PDB file /lmb/home/pemsley/data/greg-data/monomer-3GP.pdb has been read. Spacegroup: P 1 INFO:: Found 1 models Model 1 had 0 links Molecule 104 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_monomer-3GP.pdb_Fri_Mar_24_16:29:13_2017_modification_0.pdb.gz INFO:: comp-id: LIG is marked for non-autoloading - stopping now INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/test-LIG.pdb PDB file /lmb/home/pemsley/data/greg-data/test-LIG.pdb has been read. No Spacegroup found for this PDB file INFO:: Found 1 models Model 1 had 0 links WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model Molecule 105 read successfully DEBUG:: there were 1 types with no dictionary INFO:: comp-id: LIG is marked for non-autoloading - stopping now INFO:: comp-id: LIG is marked for non-autoloading - stopping now INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/test-LIG.pdb PDB file /lmb/home/pemsley/data/greg-data/test-LIG.pdb has been read. No Spacegroup found for this PDB file INFO:: Found 1 models Model 1 had 0 links WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model Molecule 106 read successfully DEBUG:: there were 1 types with no dictionary INFO:: comp-id: LIG is marked for non-autoloading - stopping now INFO:: backup file coot-backup/coot-ccp4_monomer-3GP.pdb_Fri_Mar_24_16:29:08_2017_modification_2.pdb.gz ------------ ERROR! ------------------- moving_atoms_asc_type not known: 0 ------------ ERROR! ------------------- attempting to delete NULL moving_atoms_asc.mol ignoring INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/monomer-NPO.pdb PDB file /lmb/home/pemsley/data/greg-data/monomer-NPO.pdb has been read. Spacegroup: P 1 INFO:: Found 1 models Model 1 had 0 links Molecule 107 read successfully DEBUG:: there were 0 types with no dictionary INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/pdb43ca-sans-NPO-refmaced.pdb PDB file /lmb/home/pemsley/data/greg-data/pdb43ca-sans-NPO-refmaced.pdb has been read. Spacegroup: C 2 2 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 10/113 INFO:: NCS chain comparison 107/113 INFO:: NCS chain comparison 10/113 INFO:: NCS chain comparison 107/113 INFO:: NCS chain comparison 10/113 INFO:: NCS chain comparison 107/113 INFO:: NCS chain comparison 10/113 INFO:: NCS chain comparison 0/113 INFO:: NCS chain comparison 10/117 INFO:: NCS chain comparison 112/117 INFO:: NCS chain comparison 10/117 INFO:: NCS chain comparison 112/117 INFO:: NCS chain comparison 10/117 INFO:: NCS chain comparison 112/117 INFO:: NCS chain comparison 0/117 INFO:: fill_ghost_info Constructed 6 ghosts Ghost 0 name: "NCS found from matching Chain C onto Chain A" Ghost 1 name: "NCS found from matching Chain E onto Chain A" Ghost 2 name: "NCS found from matching Chain G onto Chain A" Ghost 3 name: "NCS found from matching Chain D onto Chain B" Ghost 4 name: "NCS found from matching Chain F onto Chain B" Ghost 5 name: "NCS found from matching Chain H onto Chain B" Molecule 113 read successfully DEBUG:: there were 0 types with no dictionary INFO:: making conventional map from MTZ filename /lmb/home/pemsley/data/greg-data/pdb43ca-sans-NPO-refmaced.mtz using FWT PHWT Number of OBSERVED reflections: 54440 INFO:: finding ASU unique map points with sampling rate 1.50000 INFO grid sampling...Nuvw = ( 160, 160, 336) INFO:: 0.12000 seconds to read MTZ file INFO:: 0.08200 seconds to initialize map INFO:: 0.06500 seconds for FFT INFO:: 0.01000 seconds for statistics Map mean: ........ -0.00000 Map sigma: ....... 0.17119 Map maximum: ..... 1.34304 Map minimum: ..... -0.69544 INFO:: 0.03700 seconds for contour map INFO:: 0.31400 seconds in total INFO:: making difference map from MTZ filename /lmb/home/pemsley/data/greg-data/pdb43ca-sans-NPO-refmaced.mtz using DELFWT PHDELWT Number of OBSERVED reflections: 54440 INFO:: finding ASU unique map points with sampling rate 1.50000 INFO grid sampling...Nuvw = ( 160, 160, 336) INFO:: 0.06900 seconds to read MTZ file INFO:: 0.00200 seconds to initialize map INFO:: 0.06500 seconds for FFT INFO:: 0.01000 seconds for statistics Map mean: ........ 0.00000 Map sigma: ....... 0.03339 Map maximum: ..... 0.36608 Map minimum: ..... -0.19166 INFO:: 0.01300 seconds for contour map INFO:: 0.15900 seconds in total INFO:: ligand number 0 is molecule number 107 with wiggly flag: 0 in execute_ligand_search_internal() import maps from mol 114 INFO:: Protein centre at: xyz = ( 58.29, 34.65, 30.63) Map statistics: mean: -0.02167 st.d: 0.08863 Map statistics: min: -0.69544, max: 0.75421 -0.67732 6 -0.64108 8 -0.60484 27 -0.56860 116 -0.53236 354 -0.49611 977 -0.45987 1943 -0.42363 3356 -0.38739 5156 -0.35115 6576 -0.31491 7850 -0.27867 8875 -0.24243 9742 -0.20618 11742 -0.16994 16950 -0.13370 29805 -0.09746 58214 -0.06122 102890 -0.02498 142998 0.01126 471775 0.04750 106846 0.08375 56087 0.11999 21597 0.15623 6911 0.19247 2135 0.22871 920 0.26495 467 0.30119 346 0.33743 216 0.37368 118 0.40992 117 0.44616 80 0.48240 50 0.51864 28 0.55488 33 0.59112 15 0.62736 14 0.66361 11 0.69985 2 0.73609 7 0.77233 0 INFO:: find_clusters map_rms is 0.17113 INFO:: Using density cut-off: 0.17113 (1.00000 sigma) (mean -0.02168 stdev: 0.08862) INFO:: Blobs with volume larger than 11.00000 A^3 are too big to be considered waters. INFO:: Using water to protein distance limits: 2.40000 3.20000 INFO:: Finding clusters...done debug:: n_ligands_for_cluster() top_score 4.04177 and 4 are decent out of 12 ------------ ERROR! ------------------- moving_atoms_asc_type not known: 0 ------------ ERROR! ------------------- attempting to delete NULL moving_atoms_asc.mol ignoring debug:: n_ligands_for_cluster() top_score 2.00660 and 9 are decent out of 12 ------------ ERROR! ------------------- moving_atoms_asc_type not known: 0 ------------ ERROR! ------------------- attempting to delete NULL moving_atoms_asc.mol ignoring debug:: n_ligands_for_cluster() top_score 2.09237 and 4 are decent out of 12 ------------ ERROR! ------------------- moving_atoms_asc_type not known: 0 ------------ ERROR! ------------------- attempting to delete NULL moving_atoms_asc.mol ignoring debug:: n_ligands_for_cluster() top_score 1.85663 and 6 are decent out of 12 ------------ ERROR! ------------------- moving_atoms_asc_type not known: 0 ------------ ERROR! ------------------- attempting to delete NULL moving_atoms_asc.mol ignoring debug:: n_ligands_for_cluster() top_score 1.38681 and 10 are decent out of 12 ------------ ERROR! ------------------- moving_atoms_asc_type not known: 0 ------------ ERROR! ------------------- attempting to delete NULL moving_atoms_asc.mol ignoring debug:: n_ligands_for_cluster() top_score 1.61147 and 8 are decent out of 12 ------------ ERROR! ------------------- moving_atoms_asc_type not known: 0 ------------ ERROR! ------------------- attempting to delete NULL moving_atoms_asc.mol ignoring debug:: n_ligands_for_cluster() top_score 2.10047 and 8 are decent out of 12 ------------ ERROR! ------------------- moving_atoms_asc_type not known: 0 ------------ ERROR! ------------------- attempting to delete NULL moving_atoms_asc.mol ignoring debug:: n_ligands_for_cluster() top_score 1.69083 and 7 are decent out of 12 ------------ ERROR! ------------------- moving_atoms_asc_type not known: 0 ------------ ERROR! ------------------- attempting to delete NULL moving_atoms_asc.mol ignoring debug:: n_ligands_for_cluster() top_score 2.12333 and 2 are decent out of 12 ------------ ERROR! ------------------- moving_atoms_asc_type not known: 0 ------------ ERROR! ------------------- attempting to delete NULL moving_atoms_asc.mol ignoring debug:: n_ligands_for_cluster() top_score 1.84146 and 6 are decent out of 12 ------------ ERROR! ------------------- moving_atoms_asc_type not known: 0 ------------ ERROR! ------------------- attempting to delete NULL moving_atoms_asc.mol ignoring INFO:: Reading coordinate file: coot-ccp4/monomer-3GP.pdb PDB file coot-ccp4/monomer-3GP.pdb has been read. Spacegroup: P 1 INFO:: Found 1 models Model 1 had 0 links Molecule 127 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/Copy_of_coot-ccp4_monomer-3GP.pdb_Fri_Mar_24_16:29:46_2017_modification_0.pdb.gz INFO:: replace_coords: 36 atoms updated. INFO:: backup file coot-backup/Copy_of_coot-ccp4_monomer-3GP.pdb_Fri_Mar_24_16:29:46_2017_modification_1.pdb.gz INFO:: replace_coords: 36 atoms updated. INFO:: backup file coot-backup/Copy_of_coot-ccp4_monomer-3GP.pdb_Fri_Mar_24_16:29:46_2017_modification_2.pdb.gz INFO:: replace_coords: 36 atoms updated. INFO:: backup file coot-backup/Copy_of_coot-ccp4_monomer-3GP.pdb_Fri_Mar_24_16:29:46_2017_modification_3.pdb.gz INFO:: replace_coords: 36 atoms updated. INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/dipole-residues.pdb PDB file /lmb/home/pemsley/data/greg-data/dipole-residues.pdb has been read. No Spacegroup found for this PDB file INFO:: Found 1 models Model 1 had 0 links WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model Molecule 129 read successfully DEBUG:: there were 0 types with no dictionary WARNING: in init_refmac_mon_lib, file "/lmb/home/pemsley/data/greg-data/libcheck_3GP.cif" not found. init_refmac_mon_lib /lmb/home/pemsley/data/greg-data/libcheck_3GP.cif had no bond restraints WARNING: in init_refmac_mon_lib, file "/lmb/home/pemsley/data/greg-data/libcheck_3GP.cif" not found. init_refmac_mon_lib /lmb/home/pemsley/data/greg-data/libcheck_3GP.cif had no bond restraints WARNING: in init_refmac_mon_lib, file "/lmb/home/pemsley/data/greg-data/libcheck_3GP.cif" not found. init_refmac_mon_lib /lmb/home/pemsley/data/greg-data/libcheck_3GP.cif had no bond restraints INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 130 read successfully DEBUG:: there were 0 types with no dictionary storing sequence: ACDEFGHIKLMNPQ for chain id: A in molecule number 130 storing sequence: ACDEFGHIKLMNPQRST for chain id: A in molecule number 130 INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/crashes_on_cootaneering-v2.pdb PDB file /lmb/home/pemsley/data/greg-data/crashes_on_cootaneering-v2.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 1/2 INFO:: NCS chain comparison 0/2 INFO:: NCS chain comparison 0/13 Molecule 131 read successfully DEBUG:: there were 0 types with no dictionary INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 1.50000 INFO grid sampling...Nuvw = ( 108, 132, 64) INFO:: 0.02300 seconds to read MTZ file INFO:: 0.00100 seconds to initialize map INFO:: 0.01400 seconds for FFT INFO:: 0.00200 seconds for statistics Map mean: ........ 0.00000 Map sigma: ....... 0.31150 Map maximum: ..... 2.97757 Map minimum: ..... -0.87504 INFO:: 0.08900 seconds for contour map INFO:: 0.12900 seconds in total storing sequence: DVSGTVCLSALPPEATDTLNLIASDGPFPYSQDGVVFQNRESVLPTQSYGYYHEYTVITPGARTRGTRRIICGEATQEDYYTGDHYATFSLID for chain id: A in molecule number 131 Sequence: ?EYTVITPGARTR Confidence: 1.00000 From : HEYTVITPGARTR Chain id: 0 Offset: 53 INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_crashes_on_cootaneering-v2.pdb_Fri_Mar_24_16:30:02_2017_modification_0.pdb.gz bypassing ? at 0 Mutating to GLU at 1 Mutating poly_ala residue number 58 Mutating to TYR at 2 Mutating poly_ala residue number 59 Mutating to THR at 3 Mutating poly_ala residue number 60 Mutating to VAL at 4 Mutating poly_ala residue number 61 Mutating to ILE at 5 Mutating poly_ala residue number 62 Mutating to THR at 6 Mutating poly_ala residue number 63 Mutating to PRO at 7 Mutating poly_ala residue number 64 Mutating to GLY at 8 Mutating poly_ala residue number 65 Mutating to ALA at 9 Mutating poly_ala residue number 66 Mutating to ARG at 10 Mutating poly_ala residue number 67 Mutating to THR at 11 Mutating poly_ala residue number 68 Mutating to ARG at 12 Mutating poly_ala residue number 69 DEBUG:: Creating a new chain B WARNING:: no rotamers probabilities for residue type GLY INFO:: replace_coords: 9 atoms updated. oops! in rotamer::GetResidue() No tree in restraint oops! in rotamer::GetResidue() No tree in restraint oops! in rotamer::GetResidue() No tree in restraint oops! in rotamer::GetResidue() No tree in restraint oops! in rotamer::GetResidue() No tree in restraint oops! in rotamer::GetResidue() No tree in restraint oops! in rotamer::GetResidue() No tree in restraint oops! in rotamer::GetResidue() No tree in restraint INFO:: replace_coords: 12 atoms updated. INFO:: replace_coords: 7 atoms updated. INFO:: replace_coords: 7 atoms updated. INFO:: replace_coords: 8 atoms updated. INFO:: replace_coords: 7 atoms updated. INFO:: replace_coords: 7 atoms updated. WARNING:: no rotamers probabilities for residue type GLY WARNING:: no rotamers probabilities for residue type ALA INFO:: replace_coords: 11 atoms updated. INFO:: replace_coords: 7 atoms updated. INFO:: replace_coords: 11 atoms updated. INFO:: 5 matched atoms had: mean devi: 0.00000 rms devi: 0.00000 max devi: 0.00000 min devi: 0.00000 INFO:: 5 matched atoms had: mean devi: 0.01207 rms devi: 0.01345 max devi: 0.02142 min devi: 0.00386 INFO:: 5 matched atoms had: mean devi: 0.27022 rms devi: 0.33500 max devi: 0.53600 min devi: 0.08463 INFO:: 5 matched atoms had: mean devi: 0.26738 rms devi: 0.32279 max devi: 0.49514 min devi: 0.11229 INFO:: 5 matched atoms had: mean devi: 0.27025 rms devi: 0.33503 max devi: 0.53604 min devi: 0.08470 INFO:: 5 matched atoms had: mean devi: 0.26741 rms devi: 0.32282 max devi: 0.49518 min devi: 0.11222 INFO:: 5 matched atoms had: mean devi: 0.01198 rms devi: 0.01335 max devi: 0.02126 min devi: 0.00387 INFO:: 5 matched atoms had: mean devi: 0.00024 rms devi: 0.00024 max devi: 0.00026 min devi: 0.00023 INFO:: 5 matched atoms had: mean devi: 0.27018 rms devi: 0.33497 max devi: 0.53596 min devi: 0.08456 INFO:: 5 matched atoms had: mean devi: 0.26735 rms devi: 0.32276 max devi: 0.49509 min devi: 0.11236 INFO:: 5 matched atoms had: mean devi: 0.00007 rms devi: 0.00007 max devi: 0.00007 min devi: 0.00007 INFO:: 5 matched atoms had: mean devi: 0.01203 rms devi: 0.01341 max devi: 0.02135 min devi: 0.00386 INFO:: 5 matched atoms had: mean devi: 0.00014 rms devi: 0.00014 max devi: 0.00015 min devi: 0.00013 INFO:: 5 matched atoms had: mean devi: 0.01200 rms devi: 0.01337 max devi: 0.02129 min devi: 0.00387 INFO:: 5 matched atoms had: mean devi: 0.26743 rms devi: 0.32284 max devi: 0.49520 min devi: 0.11219 INFO:: 5 matched atoms had: mean devi: 0.27029 rms devi: 0.33508 max devi: 0.53611 min devi: 0.08481 WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model INFO:: backup file coot-backup/Ideal-A-form-RNA_Fri_Mar_24_16:30:02_2017_modification_0.pdb.gz WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model WARNING:: No symmetry available for this molecule WARNING:: No Symmetry for this model INFO:: Matching/moving molecule number 135 to 135 ERROR:: No symmetry available INFO:: LSQ matched 125 atoms INFO:: 125 matched atoms had: mean devi: 0.14186 rms devi: 0.14860 max devi: 0.24310 min devi: 0.02832 INFO:: Axis orientation: ( 0.3864, -0.6781, -0.6252) INFO:: Rotation in CCP4 Polar Angles: Polar = (128.694,-60.3228,0.295209) INFO:: backup file coot-backup/Copy_of_Ideal-A-form-RNA_Fri_Mar_24_16:30:07_2017_modification_0.pdb.gz INFO:: coordinates transformed by orthogonal matrix: | 1, 0.003218, -0.003497| | -0.003225, 1, -0.001985| | 0.003491, 0.001997, 1| ( -24.05, -23.7, -24.44) No unit cell for this molecule, hence no fractional matrix. INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/1wly.pdb PDB file /lmb/home/pemsley/data/greg-data/1wly.pdb has been read. Spacegroup: C 1 2 1 INFO:: Found 1 models Model 1 had 0 links Molecule 136 read successfully DEBUG:: there were 0 types with no dictionary INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/1yb5.pdb PDB file /lmb/home/pemsley/data/greg-data/1yb5.pdb has been read. Spacegroup: P 21 21 2 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 324/324 INFO:: NCS chain comparison 0/324 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 137 read successfully DEBUG:: there were 2 types with no dictionary WARNING:: missing atoms bad atom indexing in atom_index_quad::torsion() WARNING:: missing atoms bad atom indexing in atom_index_quad::torsion() WARNING:: missing atoms bad atom indexing in atom_index_quad::torsion() WARNING:: missing atoms bad atom indexing in atom_index_quad::torsion() INFO:: reference 136 has 750 atoms selected INFO:: moving 137 has 842 atoms selected superposing... number of Ca atoms in selections: 110 (moving) and 100 (reference) Another Go... Moving Reference Distance(/A) A 6 A 7 A 8 <---> A 2 : 0.7510 A 9 <---> A 3 : 0.9422 A 10 <---> A 4 : 0.6300 A 11 <---> A 5 : 0.7119 A 12 <---> A 6 : 0.6310 A 13 <---> A 7 : 0.4675 A 14 <---> A 8 : 0.4264 A 15 <---> A 9 : 0.9792 A 16 <---> A 10 : 0.7549 A 17 <---> A 11 : 0.4884 A 18 <---> A 12 : 0.7451 A 19 <---> A 13 : 0.4606 A 20 <---> A 14 : 1.2809 A 21 <---> A 15 : 1.2412 A 22 <---> A 16 : 1.0733 A 23 <---> A 17 : 0.9730 A 24 <---> A 18 : 0.4705 A 25 <---> A 19 : 0.3560 A 26 <---> A 20 : 3.1145 A 27 A 28 <---> A 21 : 1.5754 A 29 <---> A 22 : 1.6322 A 30 A 31 <---> A 23 : 1.9973 A 32 <---> A 25 : 1.8324 A 33 <---> A 26 : 0.9310 A 34 <---> A 27 : 0.6808 A 35 <---> A 28 : 0.2674 A 36 <---> A 29 : 0.5995 A 37 <---> A 30 : 0.6992 A 38 <---> A 31 : 0.8620 A 39 <---> A 32 : 0.8421 A 40 <---> A 33 : 0.7208 A 41 <---> A 34 : 0.8681 A 42 <---> A 35 : 0.7781 A 43 <---> A 36 : 0.6211 A 44 <---> A 37 : 0.4657 A 45 <---> A 38 : 0.7475 A 46 <---> A 39 : 0.5170 A 47 <---> A 40 : 0.5058 A 48 <---> A 41 : 0.8897 A 49 <---> A 42 : 0.5835 A 50 <---> A 43 : 0.4347 A 51 <---> A 44 : 0.6192 A 52 <---> A 45 : 0.2150 A 53 <---> A 46 : 0.7474 A 54 <---> A 47 : 1.0213 A 55 <---> A 48 : 0.9208 A 56 <---> A 49 : 0.9392 A 57 A 58 A 59 A 60 A 61 A 62 A 63 A 64 A 65 <---> A 60 : 0.4666 A 66 <---> A 61 : 0.0523 A 67 <---> A 62 : 1.0719 A 68 <---> A 63 : 0.7933 A 69 <---> A 64 : 0.8916 A 70 <---> A 65 : 1.2580 A 71 <---> A 66 : 0.6932 A 72 <---> A 67 : 1.0345 A 73 <---> A 68 : 1.4417 A 74 <---> A 69 : 0.9092 A 75 <---> A 70 : 1.6166 A 76 <---> A 71 : 0.8741 A 77 <---> A 72 : 0.2388 A 78 <---> A 73 : 0.3118 A 79 <---> A 74 : 0.3887 A 80 <---> A 75 : 0.7613 A 81 <---> A 76 : 0.9044 A 82 <---> A 77 : 0.6090 A 83 <---> A 78 : 1.7978 A 84 <---> A 79 : 1.9256 A 85 <---> A 80 : 1.3416 A 86 <---> A 81 : 0.5658 A 87 <---> A 82 : 0.4480 A 88 <---> A 83 : 0.9078 A 89 <---> A 84 : 0.3625 A 90 <---> A 85 : 0.4040 A 91 <---> A 86 : 0.4586 A 92 <---> A 87 : 0.4340 A 93 <---> A 88 : 0.3664 A 94 <---> A 89 : 0.4921 A 95 <---> A 90 : 0.6498 A 96 <---> A 91 : 1.5805 A 97 <---> A 92 : 2.8839 A 98 A 99 A 100 Moving: KLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTYSRKPLLPYTPGSDVAG Target: --VMAAVIHKKGGPDNFVWEE-VK-VSPGPGQVRLRNTAIGVNFLDTYHRA--------PPIVVGFEAAA Moving: VIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVY Target: VVEEVGPGVTDFTVGERVCTCL---GAYSQERLYPAEKLI INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_1yb5.pdb_Fri_Mar_24_16:30:16_2017_modification_0.pdb.gz INFO:: coordinates transformed by orthogonal matrix: | -0.9117, -0.3803, 0.1557| | -0.3625, 0.9227, 0.131| | -0.1935, 0.06299, -0.9791| ( 70.65, 7.793, 21.29) Rotation - polar (omega,phi,kappa) 87.1413 101.0220 169.7385 Rotation - euler (alpha,beta,gamma) 40.0716 168.2570 18.0277 Translation - Angstroms 70.6538 7.7930 21.2852 INFO: core rmsd achieved: 1.0199 Angstroems number of residues in reference structure: 322 number of residues in moving structure: 324 number of residues in aligned sections (reference): 100 number of residues in aligned sections (moving): 110 number of aligned residues: 95 number of gaps: 4 number of misdirections: 0 number of SSE combinations: 4.0000 sequence identity: 30.5263% WARNING:: Error reading /lmb/home/pemsley/data/greg-data/1pyd.pdb INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/2qd9.pdb PDB file /lmb/home/pemsley/data/greg-data/2qd9.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links Molecule 138 read successfully DEBUG:: there were 1 types with no dictionary INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/2gtn.pdb PDB file /lmb/home/pemsley/data/greg-data/2gtn.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 0/337 Molecule 139 read successfully DEBUG:: there were 1 types with no dictionary INFO:: reference 138 has 169 atoms selected INFO:: moving 139 has 169 atoms selected superposing... number of Ca atoms in selections: 21 (moving) and 21 (reference) Another Go... Moving Reference Distance(/A) A 140 <---> A 140 : 0.1804 A 141 <---> A 141 : 0.0760 A 142 <---> A 142 : 0.1052 A 143 <---> A 143 : 0.1246 A 144 <---> A 144 : 0.1370 A 145 <---> A 145 : 0.1380 A 146 <---> A 146 : 0.1662 A 147 <---> A 147 : 0.2744 A 148 <---> A 148 : 0.2728 A 149 <---> A 149 : 0.1173 A 150 <---> A 150 : 0.1684 A 151 <---> A 151 : 0.0928 A 152 <---> A 152 : 0.1200 A 153 <---> A 153 : 0.1281 A 154 <---> A 154 : 0.2539 A 155 <---> A 155 : 0.6351 A 156 <---> A 156 : 0.1300 A 157 <---> A 157 : 0.1478 A 158 <---> A 158 : 0.2238 A 159 <---> A 159 : 0.2271 A 160 <---> A 160 : 0.2372 Moving: YIHSADIIHRDLKPSNLAVNE Target: YIHSADIIHRDLKPSNLAVNE INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_2gtn.pdb_Fri_Mar_24_16:30:31_2017_modification_0.pdb.gz INFO:: coordinates transformed by orthogonal matrix: | 0.9998, 0.009845, -0.01938| | -0.009814, 1, 0.001689| | 0.0194, -0.001498, 0.9998| ( 0.3207, 0.6598, 0.8819) Rotation - polar (omega,phi,kappa) 116.8035 -94.6984 1.2491 Rotation - euler (alpha,beta,gamma) 175.0200 1.1149 -175.5832 Translation - Angstroms 0.3207 0.6598 0.8819 INFO: core rmsd achieved: 0.2210 Angstroems number of residues in reference structure: 330 number of residues in moving structure: 337 number of residues in aligned sections (reference): 21 number of residues in aligned sections (moving): 21 number of aligned residues: 21 number of gaps: 0 number of misdirections: 0 number of SSE combinations: 1.0000 sequence identity: 100.0000% LATT LINE: LATT -2 SFAC LINE: SFAC C H N O S INFO:: CELL set to 77.7260 77.7260 77.7260 90.0000 90.0000 90.0000 READ-INS:: Spacegroup: "I 21 3" INFO:: chain has 121 residues Symmetry available for this molecule Molecule 140 read successfully INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz Number of OBSERVED reflections: 17939 INFO:: finding ASU unique map points with sampling rate 1.5000 INFO grid sampling...Nuvw = ( 108, 132, 64) INFO:: 0.0260 seconds to read MTZ file INFO:: 0.0000 seconds to initialize map INFO:: 0.0170 seconds for FFT INFO:: 0.0030 seconds for statistics Map mean: ........ 0.0000 Map sigma: ....... 0.3115 Map maximum: ..... 2.9776 Map minimum: ..... -0.8750 INFO:: 0.1010 seconds for contour map INFO:: 0.1470 seconds in total INFO:: NCS chain comparison 93/93 First atom of 720 in first selection 1/A/1 {ASP}/ N altLoc :: segid :: pos: (44.8780,12.9550,8.7610) B-factor: 30.1700 First atom of 745 in second selection 1/B/1 {ASP}/ N altLoc :: segid :: pos: (13.8760,16.1670,23.0330) B-factor: 20.0300 INFO:: LSQ matched 93 atoms INFO:: 93 matched atoms had: mean devi: 1.1788 rms devi: 4.8592 max devi: 46.2590 min devi: 0.1254 find_ncs_matrix returns (LSQ) | 0.9637, -0.07462, -0.2563| | 0.2651, 0.3804, 0.886| | 0.0314, -0.9218, 0.3864| ( 38.09, -17.87, 14.32) INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" INFO:: installing ghost map with name :Map 3 NCS found from matching Chain B onto Chain A Done install_ghost_map Reference matcher: 0 and 0 | 0.9637, -0.07462, -0.2563| | 0.2651, 0.3804, 0.886| | 0.0314, -0.9218, 0.3864| ( 38.09, -17.87, 14.32) inverse of reference matcher transformation: | 0.9637, 0.2651, 0.0314| | -0.07462, 0.3804, -0.9218| | -0.2563, 0.886, 0.3864| ( -32.42, 22.84, 20.06) boxing over uvw = ( -0.04469, -0.1739, -0.2816) to uvw = ( 1.228, 0.3332, 0.7985) INFO:: There were 2.0000 maps contributing to the average INFO:: rescaling by 0.5000 INFO:: 737280 out of 737280 (100.0000%) map points were masked out of NCS average target volume, chain A INFO:: made 1 averaged map(s) Map statistics: mean: 0.0003 st.d: 0.3250 Map statistics: min: -1.4894, max: 2.4019 -1.4407 3 -1.3435 7 -1.2462 16 -1.1489 7 -1.0516 17 -0.9543 61 -0.8570 255 -0.7598 907 -0.6625 3123 -0.5652 9819 -0.4679 26025 -0.3706 54787 -0.2733 87760 -0.1761 106865 -0.0788 105275 0.0185 88484 0.1158 67331 0.2131 50442 0.3103 38437 0.4076 28654 0.5049 21003 0.6022 15144 0.6995 10724 0.7968 7514 0.8940 5100 0.9913 3555 1.0886 2282 1.1859 1498 1.2832 914 1.3804 569 1.4777 316 1.5750 169 1.6723 84 1.7696 44 1.8669 35 1.9641 30 2.0614 9 2.1587 9 2.2560 2 2.3533 4 2.4506 0 INFO:: installing ghost map with name :Map 141 NCS found from matching Chain B onto Chain A Done install_ghost_map Reference matcher: 0 and 0 | 0.9637, -0.07462, -0.2563| | 0.2651, 0.3804, 0.886| | 0.0314, -0.9218, 0.3864| ( 38.09, -17.87, 14.32) inverse of reference matcher transformation: | 0.9637, 0.2651, 0.0314| | -0.07462, 0.3804, -0.9218| | -0.2563, 0.886, 0.3864| ( -32.42, 22.84, 20.06) boxing over uvw = ( -0.04469, -0.1739, -0.2816) to uvw = ( 1.228, 0.3332, 0.7985) INFO:: There were 2.0000 maps contributing to the average INFO:: rescaling by 0.5000 INFO:: 228096 out of 228096 (100.0000%) map points were masked out of NCS average target volume, chain A INFO:: made 1 averaged map(s) Map statistics: mean: 0.0004 st.d: 0.3236 Map statistics: min: -1.4496, max: 2.3411 -1.4022 3 -1.3074 1 -1.2127 4 -1.1179 8 -1.0231 5 -0.9283 32 -0.8336 104 -0.7388 349 -0.6440 1163 -0.5493 3433 -0.4545 8783 -0.3597 17620 -0.2650 27133 -0.1702 32345 -0.0754 31462 0.0193 26827 0.1141 20587 0.2089 15419 0.3036 11965 0.3984 8787 0.4932 6637 0.5879 4777 0.6827 3343 0.7775 2426 0.8722 1733 0.9670 1142 1.0618 796 1.1565 469 1.2513 296 1.3461 188 1.4409 96 1.5356 80 1.6304 34 1.7252 20 1.8199 14 1.9147 6 2.0095 4 2.1042 3 2.1990 0 2.2938 2 2.3885 0 no diffs NCS target chain has 93 peers. INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb PDB file /lmb/home/pemsley/data/greg-data/tutorial-modern.pdb has been read. Spacegroup: P 21 21 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 93/93 INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Molecule 146 read successfully DEBUG:: there were 0 types with no dictionary INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:30:42_2017_modification_0.pdb.gz INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:30:42_2017_modification_1.pdb.gz INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:30:42_2017_modification_2.pdb.gz INFO:: NCS chain comparison 90/93 First atom of 720 in first selection 1/A/1 {ASP}/ N altLoc :: segid :: pos: (44.8780,12.9550,8.7610) B-factor: 30.1700 First atom of 724 in second selection 1/B/4 {GLY}/ N altLoc :: segid :: pos: (18.1830,22.2640,18.9300) B-factor: 21.7100 INFO:: LSQ matched 90 atoms INFO:: 90 matched atoms had: mean devi: 0.3643 rms devi: 0.4571 max devi: 2.1351 min devi: 0.0881 find_ncs_matrix returns (LSQ) | 0.9705, -0.04634, -0.2366| | 0.2357, 0.3884, 0.8908| | 0.05061, -0.9203, 0.3878| ( 37.8, -17.18, 13.82) INFO:: fill_ghost_info Constructed 1 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" DEBUG ncs_control_change_ncs_master_to_chain_update_widget imol: 146 and ichain: 0 DEBUG:: ncs_control_change_ncs_master_to_chain imol: 146 and ichain: 0 %%%%%% add_ncs_ghosts_using_ncs_master %%%%%% imaster: 0 Checking chains for NCS matching to chain A INFO:: NCS chain comparison 90/93 First atom of 720 in first selection 1/A/1 {ASP}/ N altLoc :: segid :: pos: (44.8780,12.9550,8.7610) B-factor: 30.1700 First atom of 724 in second selection 1/B/4 {GLY}/ N altLoc :: segid :: pos: (18.1830,22.2640,18.9300) B-factor: 21.7100 INFO:: LSQ matched 90 atoms INFO:: 90 matched atoms had: mean devi: 0.3643 rms devi: 0.4571 max devi: 2.1351 min devi: 0.0881 find_ncs_matrix returns (LSQ) | 0.9705, -0.04634, -0.2366| | 0.2357, 0.3884, 0.8908| | 0.05061, -0.9203, 0.3878| ( 37.8, -17.18, 13.82) Adding ghost with name: NCS found from matching Chain B onto Chain A INFO:: set_ncs_master_chain Constructed 1 ghosts Ghost info:: NCS found from matching Chain B onto Chain A INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:30:42_2017_modification_3.pdb.gz INFO:: mutate 2 A to a TRP INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:30:42_2017_modification_4.pdb.gz DEBUG ncs_control_change_ncs_master_to_chain_update_widget imol: 146 and ichain: 0 DEBUG:: ncs_control_change_ncs_master_to_chain imol: 146 and ichain: 0 %%%%%% add_ncs_ghosts_using_ncs_master %%%%%% imaster: 0 Checking chains for NCS matching to chain A INFO:: NCS chain comparison 92/93 First atom of 727 in first selection 1/A/1 {ASP}/ N altLoc :: segid :: pos: (44.8780,12.9550,8.7610) B-factor: 30.1700 First atom of 745 in second selection 1/B/1 {ASP}/ N altLoc :: segid :: pos: (13.7154,16.0316,23.2057) B-factor: 30.1700 INFO:: LSQ matched 93 atoms INFO:: 93 matched atoms had: mean devi: 0.3427 rms devi: 0.4454 max devi: 2.1352 min devi: 0.0124 find_ncs_matrix returns (LSQ) | 0.9705, -0.04643, -0.2365| | 0.2356, 0.3891, 0.8906| | 0.05068, -0.92, 0.3886| ( 37.8, -17.17, 13.81) Adding ghost with name: NCS found from matching Chain B onto Chain A INFO:: set_ncs_master_chain Constructed 1 ghosts Ghost info:: NCS found from matching Chain B onto Chain A INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_tutorial-modern.pdb_Fri_Mar_24_16:30:42_2017_modification_5.pdb.gz INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/pdb1t6q.ent PDB file /lmb/home/pemsley/data/greg-data/pdb1t6q.ent has been read. Spacegroup: C 2 2 21 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 110/110 INFO:: NCS chain comparison 110/110 INFO:: fill_ghost_info Constructed 2 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Ghost 1 name: "NCS found from matching Chain C onto Chain A" Molecule 147 read successfully DEBUG:: there were 0 types with no dictionary INFO:: mutate 50 A to a ASP INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_pdb1t6q.ent_Fri_Mar_24_16:30:49_2017_modification_0.pdb.gz INFO:: NCS chain comparison 109/110 First atom of 881 in first selection 1/A/7 {GLY}/ N altLoc :: segid :: pos: (31.7950,49.9730,50.8660) B-factor: 68.1800 First atom of 893 in second selection 1/B/6 {CYS}/ N altLoc :: segid :: pos: (45.3620,34.2400,30.6710) B-factor: 84.3600 INFO:: LSQ matched 110 atoms INFO:: 110 matched atoms had: mean devi: 0.2048 rms devi: 0.2651 max devi: 1.1707 min devi: 0.0160 find_ncs_matrix returns (LSQ) | 0.5407, 0.4775, 0.6926| | -0.4862, -0.4944, 0.7205| | 0.6865, -0.7263, -0.03511| ( -28.15, 65.89, 42.9) INFO:: NCS chain comparison 109/110 First atom of 881 in first selection 1/A/7 {GLY}/ N altLoc :: segid :: pos: (31.7950,49.9730,50.8660) B-factor: 68.1800 First atom of 881 in second selection 1/C/7 {GLY}/ N altLoc :: segid :: pos: (47.6640,58.9920,25.9960) B-factor: 67.7200 INFO:: LSQ matched 110 atoms INFO:: 110 matched atoms had: mean devi: 0.2275 rms devi: 0.3035 max devi: 1.6549 min devi: 0.0661 find_ncs_matrix returns (LSQ) | 0.5303, -0.4851, 0.6953| | 0.4758, -0.5085, -0.7177| | 0.7017, 0.7114, -0.03884| ( 18.19, 77.78, -25.69) INFO:: fill_ghost_info Constructed 2 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Ghost 1 name: "NCS found from matching Chain C onto Chain A" DEBUG ncs_control_change_ncs_master_to_chain_update_widget imol: 147 and ichain: 0 DEBUG:: ncs_control_change_ncs_master_to_chain imol: 147 and ichain: 0 %%%%%% add_ncs_ghosts_using_ncs_master %%%%%% imaster: 0 Checking chains for NCS matching to chain A INFO:: NCS chain comparison 109/110 First atom of 881 in first selection 1/A/7 {GLY}/ N altLoc :: segid :: pos: (31.7950,49.9730,50.8660) B-factor: 68.1800 First atom of 893 in second selection 1/B/6 {CYS}/ N altLoc :: segid :: pos: (45.3620,34.2400,30.6710) B-factor: 84.3600 INFO:: LSQ matched 110 atoms INFO:: 110 matched atoms had: mean devi: 0.2048 rms devi: 0.2651 max devi: 1.1707 min devi: 0.0160 find_ncs_matrix returns (LSQ) | 0.5407, 0.4775, 0.6926| | -0.4862, -0.4944, 0.7205| | 0.6865, -0.7263, -0.03511| ( -28.15, 65.89, 42.9) Adding ghost with name: NCS found from matching Chain B onto Chain A INFO:: NCS chain comparison 109/110 First atom of 881 in first selection 1/A/7 {GLY}/ N altLoc :: segid :: pos: (31.7950,49.9730,50.8660) B-factor: 68.1800 First atom of 881 in second selection 1/C/7 {GLY}/ N altLoc :: segid :: pos: (47.6640,58.9920,25.9960) B-factor: 67.7200 INFO:: LSQ matched 110 atoms INFO:: 110 matched atoms had: mean devi: 0.2275 rms devi: 0.3035 max devi: 1.6549 min devi: 0.0661 find_ncs_matrix returns (LSQ) | 0.5303, -0.4851, 0.6953| | 0.4758, -0.5085, -0.7177| | 0.7017, 0.7114, -0.03884| ( 18.19, 77.78, -25.69) Adding ghost with name: NCS found from matching Chain C onto Chain A INFO:: set_ncs_master_chain Constructed 2 ghosts Ghost info:: NCS found from matching Chain B onto Chain A Ghost info:: NCS found from matching Chain C onto Chain A INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_pdb1t6q.ent_Fri_Mar_24_16:30:49_2017_modification_1.pdb.gz INFO:: backup file coot-backup/_lmb_home_pemsley_data_greg-data_pdb1t6q.ent_Fri_Mar_24_16:30:49_2017_modification_2.pdb.gz INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/pdb1hvv.ent PDB file /lmb/home/pemsley/data/greg-data/pdb1hvv.ent has been read. Spacegroup: P 31 2 1 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 62/67 INFO:: NCS chain comparison 66/67 INFO:: NCS chain comparison 61/67 INFO:: NCS chain comparison 0/67 INFO:: fill_ghost_info Constructed 3 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Ghost 1 name: "NCS found from matching Chain C onto Chain A" Ghost 2 name: "NCS found from matching Chain D onto Chain A" Molecule 148 read successfully DEBUG:: there were 0 types with no dictionary DEBUG ncs_control_change_ncs_master_to_chain_id imol: 148 and chain_id: B %%%%%% add_ncs_ghosts_using_ncs_master %%%%%% imaster: 1 Checking chains for NCS matching to chain B INFO:: NCS chain comparison 62/62 First atom of 506 in first selection 1/B/193 {SER}/ N altLoc :: segid :: pos: (0.5700,-74.7200,-82.8480) B-factor: 88.5200 First atom of 540 in second selection 1/A/190 {GLN}/ N altLoc :: segid :: pos: (-13.5350,-64.4380,-56.9280) B-factor: 45.2600 INFO:: LSQ matched 62 atoms INFO:: 62 matched atoms had: mean devi: 2.4989 rms devi: 2.7962 max devi: 6.6860 min devi: 0.4401 find_ncs_matrix returns (LSQ) | 0.7026, 0.1278, 0.7| | 0.6024, 0.4169, -0.6807| | -0.3788, 0.8999, 0.2159| ( 62.25, -87.53, -9.128) Adding ghost with name: NCS found from matching Chain A onto Chain B INFO:: NCS chain comparison 62/62 First atom of 506 in first selection 1/B/193 {SER}/ N altLoc :: segid :: pos: (0.5700,-74.7200,-82.8480) B-factor: 88.5200 First atom of 535 in second selection 1/C/190 {GLN}/ N altLoc :: segid :: pos: (63.7260,-15.7090,-72.8850) B-factor: 50.7600 INFO:: LSQ matched 62 atoms INFO:: 62 matched atoms had: mean devi: 2.6728 rms devi: 2.9369 max devi: 6.1200 min devi: 0.2483 find_ncs_matrix returns (LSQ) | -0.3504, -0.8022, -0.4834| | -0.7587, -0.05952, 0.6488| | -0.5492, 0.594, -0.5878| ( -29.05, 14.61, -72.53) Adding ghost with name: NCS found from matching Chain C onto Chain B INFO:: NCS chain comparison 61/62 First atom of 506 in first selection 1/B/193 {SER}/ N altLoc :: segid :: pos: (0.5700,-74.7200,-82.8480) B-factor: 88.5200 First atom of 497 in second selection 1/D/193 {SER}/ N altLoc :: segid :: pos: (62.9170,-35.9890,-55.9290) B-factor: 78.3500 INFO:: LSQ matched 61 atoms INFO:: 61 matched atoms had: mean devi: 1.7317 rms devi: 1.9769 max devi: 7.9453 min devi: 0.5297 find_ncs_matrix returns (LSQ) | -0.3815, -0.9208, -0.08098| | -0.9191, 0.3685, 0.1396| | -0.09874, 0.1277, -0.9869| ( -11.18, 4.757, -127.2) Adding ghost with name: NCS found from matching Chain D onto Chain B INFO:: NCS chain comparison 0/62 INFO:: set_ncs_master_chain Constructed 3 ghosts Ghost info:: NCS found from matching Chain A onto Chain B Ghost info:: NCS found from matching Chain C onto Chain B Ghost info:: NCS found from matching Chain D onto Chain B INFO:: Matching/moving molecule number 149 to 148 INFO:: LSQ matched 44 atoms INFO:: 44 matched atoms had: mean devi: 0.2239 rms devi: 0.2350 max devi: 0.3369 min devi: 0.0588 INFO:: Axis orientation: ( 0.7368, 0.6481, 0.1925) INFO:: Rotation in CCP4 Polar Angles: Polar = (78.9031,41.336,116.426) INFO:: backup file coot-backup/Copy_of__lmb_home_pemsley_data_greg-data_pdb1hvv.ent_Fri_Mar_24_16:31:10_2017_modification_0.pdb.gz INFO:: coordinates transformed by orthogonal matrix: | 0.3395, 0.5177, 0.7853| | 0.8624, 0.162, -0.4796| | -0.3755, 0.8401, -0.3915| ( 90.55, -91.12, -47.52) INFO:: fractional coordinates matrix: | 0.8374, 0.1106, 0.6656| | 0.9958, -0.3359, -0.7249| | -0.2868, 0.6992, -0.3915| ( 0.4296, -1.191, -0.411) INFO:: Matching/moving molecule number 150 to 148 INFO:: LSQ matched 44 atoms INFO:: 44 matched atoms had: mean devi: 0.1943 rms devi: 0.2112 max devi: 0.3583 min devi: 0.0329 INFO:: Axis orientation: ( -0.431, 0.3986, 0.8095) INFO:: Rotation in CCP4 Polar Angles: Polar = (144.051,-42.7613,171.905) INFO:: backup file coot-backup/Copy_of__lmb_home_pemsley_data_greg-data_pdb1hvv.ent_Fri_Mar_24_16:31:10_2017_modification_0.pdb.gz INFO:: coordinates transformed by orthogonal matrix: | -0.6203, -0.2279, -0.7505| | -0.4559, -0.6739, 0.5814| | -0.6382, 0.7028, 0.3141| ( -22.14, -19.93, 1.626) INFO:: fractional coordinates matrix: | -0.8835, -0.09252, -0.543| | -0.5264, -0.4107, 0.8789| | -0.4875, 0.7087, 0.3141| ( -0.381, -0.2605, 0.01406) INFO:: Matching/moving molecule number 151 to 148 INFO:: LSQ matched 44 atoms INFO:: 44 matched atoms had: mean devi: 0.4174 rms devi: 0.4531 max devi: 0.7926 min devi: 0.0759 INFO:: Axis orientation: ( 0.6231, -0.7786, -0.07411) INFO:: Rotation in CCP4 Polar Angles: Polar = (85.7498,128.67,177.232) INFO:: backup file coot-backup/Copy_of__lmb_home_pemsley_data_greg-data_pdb1hvv.ent_Fri_Mar_24_16:31:11_2017_modification_0.pdb.gz INFO:: coordinates transformed by orthogonal matrix: | -0.2227, -0.9733, -0.05471| | -0.9662, 0.2129, 0.1454| | -0.1299, 0.08525, -0.9879| ( -15.82, -0.3228, -130) INFO:: fractional coordinates matrix: | -0.7806, -0.3462, 0.03831| | -1.116, 0.7707, 0.2198| | -0.09924, 0.106, -0.9879| ( -0.1813, -0.00422, -1.125) INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/pdb1hvv.ent PDB file /lmb/home/pemsley/data/greg-data/pdb1hvv.ent has been read. Spacegroup: P 31 2 1 INFO:: Found 1 models Model 1 had 0 links INFO:: NCS chain comparison 62/67 INFO:: NCS chain comparison 66/67 INFO:: NCS chain comparison 61/67 INFO:: NCS chain comparison 0/67 INFO:: fill_ghost_info Constructed 3 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Ghost 1 name: "NCS found from matching Chain C onto Chain A" Ghost 2 name: "NCS found from matching Chain D onto Chain A" Molecule 152 read successfully DEBUG:: there were 0 types with no dictionary INFO:: making map from mtz filename /lmb/home/pemsley/data/greg-data/1hvv_sigmaa.mtz Number of OBSERVED reflections: 20903 INFO:: finding ASU unique map points with sampling rate 1.5000 INFO grid sampling...Nuvw = ( 112, 112, 150) INFO:: 0.0410 seconds to read MTZ file INFO:: 0.0220 seconds to initialize map INFO:: 0.0280 seconds for FFT INFO:: 0.0030 seconds for statistics Map mean: ........ -0.0000 Map sigma: ....... 0.2241 Map maximum: ..... 1.7219 Map minimum: ..... -0.8818 INFO:: 0.0300 seconds for contour map INFO:: 0.1240 seconds in total INFO:: NCS chain comparison 62/67 First atom of 540 in first selection 1/A/190 {GLN}/ N altLoc :: segid :: pos: (-13.5350,-64.4380,-56.9280) B-factor: 45.2600 First atom of 506 in second selection 1/B/193 {SER}/ N altLoc :: segid :: pos: (0.5700,-74.7200,-82.8480) B-factor: 88.5200 INFO:: LSQ matched 62 atoms INFO:: 62 matched atoms had: mean devi: 2.4989 rms devi: 2.7962 max devi: 6.6860 min devi: 0.4401 find_ncs_matrix returns (LSQ) | 0.7026, 0.6024, -0.3788| | 0.1278, 0.4169, 0.8999| | 0.7, -0.6807, 0.2159| ( 5.528, 36.75, -101.2) INFO:: NCS chain comparison 66/67 First atom of 540 in first selection 1/A/190 {GLN}/ N altLoc :: segid :: pos: (-13.5350,-64.4380,-56.9280) B-factor: 45.2600 First atom of 535 in second selection 1/C/190 {GLN}/ N altLoc :: segid :: pos: (63.7260,-15.7090,-72.8850) B-factor: 50.7600 INFO:: LSQ matched 66 atoms INFO:: 66 matched atoms had: mean devi: 1.9713 rms devi: 2.1729 max devi: 4.5411 min devi: 0.4295 find_ncs_matrix returns (LSQ) | -0.4445, -0.8903, -0.09887| | -0.893, 0.4317, 0.1271| | -0.07049, 0.1448, -0.9869| ( -8.624, 7.402, -127.7) INFO:: NCS chain comparison 61/67 First atom of 540 in first selection 1/A/190 {GLN}/ N altLoc :: segid :: pos: (-13.5350,-64.4380,-56.9280) B-factor: 45.2600 First atom of 497 in second selection 1/D/193 {SER}/ N altLoc :: segid :: pos: (62.9170,-35.9890,-55.9290) B-factor: 78.3500 INFO:: LSQ matched 61 atoms INFO:: 61 matched atoms had: mean devi: 3.7042 rms devi: 4.0859 max devi: 9.4383 min devi: 0.2858 find_ncs_matrix returns (LSQ) | -0.7198, -0.6079, 0.3353| | -0.5986, 0.2989, -0.7432| | 0.3516, -0.7356, -0.579| ( 36.14, -61.4, -149.3) INFO:: NCS chain comparison 0/67 INFO:: fill_ghost_info Constructed 3 ghosts Ghost 0 name: "NCS found from matching Chain B onto Chain A" Ghost 1 name: "NCS found from matching Chain C onto Chain A" Ghost 2 name: "NCS found from matching Chain D onto Chain A" INFO:: installing ghost map with name :Map 153 NCS found from matching Chain B onto Chain A Done install_ghost_map INFO:: installing ghost map with name :Map 153 NCS found from matching Chain C onto Chain A Done install_ghost_map INFO:: installing ghost map with name :Map 153 NCS found from matching Chain D onto Chain A Done install_ghost_map Reference matcher: 0 and 0 | 0.7026, 0.6024, -0.3788| | 0.1278, 0.4169, 0.8999| | 0.7, -0.6807, 0.2159| ( 5.528, 36.75, -101.2) inverse of reference matcher transformation: | 0.7026, 0.1278, 0.7| | 0.6024, 0.4169, -0.6807| | -0.3788, 0.8999, 0.2159| ( 62.25, -87.53, -9.128) boxing over uvw = ( -0.7364, -0.9448, -0.679) to uvw = ( 0.7947, 0.04686, -0.4302) Reference matcher: 0 and 1 | -0.4445, -0.8903, -0.09887| | -0.893, 0.4317, 0.1271| | -0.07049, 0.1448, -0.9869| ( -8.624, 7.402, -127.7) inverse of reference matcher transformation: | -0.4445, -0.893, -0.07049| | -0.8903, 0.4317, 0.1448| | -0.09887, 0.1271, -0.9869| ( -6.223, 7.613, -127.8) boxing over uvw = ( -0.7364, -0.9448, -0.679) to uvw = ( 0.7947, 0.04686, -0.4302) Reference matcher: 0 and 2 | -0.7198, -0.6079, 0.3353| | -0.5986, 0.2989, -0.7432| | 0.3516, -0.7356, -0.579| ( 36.14, -61.4, -149.3) inverse of reference matcher transformation: | -0.7198, -0.5986, 0.3516| | -0.6079, 0.2989, -0.7356| | 0.3353, -0.7432, -0.579| ( 41.75, -69.53, -144.2) boxing over uvw = ( -0.7364, -0.9448, -0.679) to uvw = ( 0.7947, 0.04686, -0.4302) INFO:: There were 4.0000 maps contributing to the average INFO:: rescaling by 0.2500 INFO:: 313712 out of 313712 (100.0000%) map points were masked out of NCS average target volume, chain A INFO:: made 1 averaged map(s) Map statistics: mean: -0.0008 st.d: 0.1767 Map statistics: min: -0.9977, max: 1.4866 -0.9667 1 -0.9046 3 -0.8424 8 -0.7803 10 -0.7182 37 -0.6561 102 -0.5940 196 -0.5319 490 -0.4698 1190 -0.4077 2390 -0.3456 4703 -0.2835 8981 -0.2214 16028 -0.1593 27796 -0.0972 44285 -0.0351 60780 0.0271 53651 0.0892 32327 0.1513 21048 0.2134 14284 0.2755 9269 0.3376 5945 0.3997 3629 0.4618 2439 0.5239 1480 0.5860 942 0.6481 569 0.7102 378 0.7723 239 0.8344 166 0.8965 112 0.9587 94 1.0208 50 1.0829 35 1.1450 21 1.2071 17 1.2692 5 1.3313 4 1.3934 5 1.4555 3 1.5176 0 INFO:: installing ghost map with name :Map 153 NCS found from matching Chain B onto Chain A Done install_ghost_map INFO:: installing ghost map with name :Map 153 NCS found from matching Chain C onto Chain A Done install_ghost_map INFO:: installing ghost map with name :Map 153 NCS found from matching Chain D onto Chain A Done install_ghost_map Reference matcher: 0 and 0 | 0.7026, 0.6024, -0.3788| | 0.1278, 0.4169, 0.8999| | 0.7, -0.6807, 0.2159| ( 5.528, 36.75, -101.2) inverse of reference matcher transformation: | 0.7026, 0.1278, 0.7| | 0.6024, 0.4169, -0.6807| | -0.3788, 0.8999, 0.2159| ( 62.25, -87.53, -9.128) boxing over uvw = ( -0.7364, -0.9448, -0.679) to uvw = ( 0.7947, 0.04686, -0.4302) Reference matcher: 0 and 1 | -0.4445, -0.8903, -0.09887| | -0.893, 0.4317, 0.1271| | -0.07049, 0.1448, -0.9869| ( -8.624, 7.402, -127.7) inverse of reference matcher transformation: | -0.4445, -0.893, -0.07049| | -0.8903, 0.4317, 0.1448| | -0.09887, 0.1271, -0.9869| ( -6.223, 7.613, -127.8) boxing over uvw = ( -0.7364, -0.9448, -0.679) to uvw = ( 0.7947, 0.04686, -0.4302) Reference matcher: 0 and 2 | -0.7198, -0.6079, 0.3353| | -0.5986, 0.2989, -0.7432| | 0.3516, -0.7356, -0.579| ( 36.14, -61.4, -149.3) inverse of reference matcher transformation: | -0.7198, -0.5986, 0.3516| | -0.6079, 0.2989, -0.7356| | 0.3353, -0.7432, -0.579| ( 41.75, -69.53, -144.2) boxing over uvw = ( -0.7364, -0.9448, -0.679) to uvw = ( 0.7947, 0.04686, -0.4302) INFO:: There were 4.0000 maps contributing to the average INFO:: rescaling by 0.2500 INFO:: 313712 out of 313712 (100.0000%) map points were masked out of NCS average target volume, chain A INFO:: made 1 averaged map(s) Map statistics: mean: -0.0008 st.d: 0.1767 Map statistics: min: -0.9977, max: 1.4866 -0.9667 1 -0.9046 3 -0.8424 8 -0.7803 10 -0.7182 37 -0.6561 102 -0.5940 196 -0.5319 490 -0.4698 1190 -0.4077 2390 -0.3456 4703 -0.2835 8981 -0.2214 16028 -0.1593 27796 -0.0972 44285 -0.0351 60780 0.0271 53651 0.0892 32327 0.1513 21048 0.2134 14284 0.2755 9269 0.3376 5945 0.3997 3629 0.4618 2439 0.5239 1480 0.5860 942 0.6481 569 0.7102 378 0.7723 239 0.8344 166 0.8965 112 0.9587 94 1.0208 50 1.0829 35 1.1450 21 1.2071 17 1.2692 5 1.3313 4 1.3934 5 1.4555 3 1.5176 0 INFO:: installing ghost map with name :Map 153 NCS found from matching Chain B onto Chain A Done install_ghost_map INFO:: installing ghost map with name :Map 153 NCS found from matching Chain C onto Chain A Done install_ghost_map INFO:: installing ghost map with name :Map 153 NCS found from matching Chain D onto Chain A Done install_ghost_map Reference matcher: 0 and 0 | 0.7026, 0.6024, -0.3788| | 0.1278, 0.4169, 0.8999| | 0.7, -0.6807, 0.2159| ( 5.528, 36.75, -101.2) inverse of reference matcher transformation: | 0.7026, 0.1278, 0.7| | 0.6024, 0.4169, -0.6807| | -0.3788, 0.8999, 0.2159| ( 62.25, -87.53, -9.128) boxing over uvw = ( -0.7364, -0.9448, -0.679) to uvw = ( 0.7947, 0.04686, -0.4302) Reference matcher: 0 and 1 | -0.4445, -0.8903, -0.09887| | -0.893, 0.4317, 0.1271| | -0.07049, 0.1448, -0.9869| ( -8.624, 7.402, -127.7) inverse of reference matcher transformation: | -0.4445, -0.893, -0.07049| | -0.8903, 0.4317, 0.1448| | -0.09887, 0.1271, -0.9869| ( -6.223, 7.613, -127.8) boxing over uvw = ( -0.7364, -0.9448, -0.679) to uvw = ( 0.7947, 0.04686, -0.4302) Reference matcher: 0 and 2 | -0.7198, -0.6079, 0.3353| | -0.5986, 0.2989, -0.7432| | 0.3516, -0.7356, -0.579| ( 36.14, -61.4, -149.3) inverse of reference matcher transformation: | -0.7198, -0.5986, 0.3516| | -0.6079, 0.2989, -0.7356| | 0.3353, -0.7432, -0.579| ( 41.75, -69.53, -144.2) boxing over uvw = ( -0.7364, -0.9448, -0.679) to uvw = ( 0.7947, 0.04686, -0.4302) INFO:: There were 4.0000 maps contributing to the average INFO:: rescaling by 0.2500 INFO:: 313712 out of 313712 (100.0000%) map points were masked out of NCS average target volume, chain A INFO:: made 1 averaged map(s) Map statistics: mean: -0.0008 st.d: 0.1767 Map statistics: min: -0.9977, max: 1.4866 -0.9667 1 -0.9046 3 -0.8424 8 -0.7803 10 -0.7182 37 -0.6561 102 -0.5940 196 -0.5319 490 -0.4698 1190 -0.4077 2390 -0.3456 4703 -0.2835 8981 -0.2214 16028 -0.1593 27796 -0.0972 44285 -0.0351 60780 0.0271 53651 0.0892 32327 0.1513 21048 0.2134 14284 0.2755 9269 0.3376 5945 0.3997 3629 0.4618 2439 0.5239 1480 0.5860 942 0.6481 569 0.7102 378 0.7723 239 0.8344 166 0.8965 112 0.9587 94 1.0208 50 1.0829 35 1.1450 21 1.2071 17 1.2692 5 1.3313 4 1.3934 5 1.4555 3 1.5176 0 error (syntax error) error (syntax error) error (not syntax error) Traceback (most recent call last): File "", line 1, in NameError: name 'rr_not_found_thing' is not defined INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/monomer-ACT.pdb PDB file /lmb/home/pemsley/data/greg-data/monomer-ACT.pdb has been read. Spacegroup: P 1 INFO:: Found 1 models Model 1 had 0 links Molecule 162 read successfully DEBUG:: there were 0 types with no dictionary Entering test: OXT in restraints? INFO:: Using Standard CCP4 Refmac dictionary from CLIBD_MON: /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/ There are 142 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/list/mon_lib_list.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/a/ALA.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/a/ASP.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/a/ASN.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/c/CYS.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/g/GLN.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/g/GLY.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/g/GLU.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/p/PHE.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/h/HIS.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/i/ILE.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/l/LYS.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/l/LEU.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/m/MET.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/m/MSE.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/p/PRO.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/a/ARG.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/s/SER.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/t/THR.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/v/VAL.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/t/TRP.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/t/TYR.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/p/PO4.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/s/SO4.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/g/GOL.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/c/CIT.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/a/A.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/c/C.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/g/G.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/u/U.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/d/DA.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/d/DC.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/d/DG.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/d/DT.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/h/HOH.cif There are 2 data in /lmb/home/pemsley/data/greg-data/libcheck_BCS.cif PASS: OXT in restraints? Entering test: Relative file name PASS: Relative file name Entering test: geometry distortion comparision Good gdi < exception thrown Good gdi > exception thrown PASS: geometry distortion comparision Entering test: test symm trans to origin Got length 0.1414 PASS: test symm trans to origin Entering test: test lsq plane LSQ deviations: 0.0000 0.0000 PASS: test lsq plane Entering test: test COO modification INFO:: Using Standard CCP4 Refmac dictionary from CLIBD_MON: /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/ There are 142 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/list/mon_lib_list.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/a/ALA.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/a/ASP.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/a/ASN.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/c/CYS.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/g/GLN.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/g/GLY.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/g/GLU.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/p/PHE.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/h/HIS.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/i/ILE.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/l/LYS.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/l/LEU.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/m/MET.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/m/MSE.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/p/PRO.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/a/ARG.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/s/SER.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/t/THR.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/v/VAL.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/t/TRP.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/t/TYR.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/p/PO4.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/s/SO4.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/g/GOL.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/c/CIT.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/a/A.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/c/C.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/g/G.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/u/U.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/d/DA.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/d/DC.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/d/DG.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/d/DT.cif There are 2 data in /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/h/HOH.cif INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/hideous-OXT.pdb PDB file /lmb/home/pemsley/data/greg-data/hideous-OXT.pdb has been read. Spacegroup: P 21 21 21 read 9 atom torsions... created 7 bond restraints created 8 angle restraints created 1 plane restraints created 1 chiral vol restraints created 2 torsion restraints created 23 restraints INFO:: make_restraints(): made 13 non-bonded restraints initial distortion_score: 1241.5407 Initial RMS Z values bonds: 3.7208 angles: 7.4688 torsions: 0.2764 planes: 16.9011 non-bonded: 0.0000 chiral vol: 1.2266 rama plot: N/A start_pos: N/A GemanMcCl: N/A Minimum found (iteration number 398) at 0.0088 Final Estimated RMS Z Scores: bonds: 0.0009 angles: 0.0235 torsions: 0.0400 planes: 0.0009 non-bonded: 0.0000 chiral vol: 0.0024 rama plot: N/A start_pos: N/A GemanMcCl: N/A refinement_took 0.0130 seconds OXT out of plane distance: 0.0000 OXT->O distance: 2.1104 PASS: test COO modification Entering test: remove whitespace PASS: remove whitespace Entering test: New comp_ids are sane PASS: New comp_ids are sane Entering test: Residues for phi,psi are close enough to be considered linked INFO:: Reading coordinate file: /lmb/home/pemsley/data/greg-data/frag-2wot.pdb PDB file /lmb/home/pemsley/data/greg-data/frag-2wot.pdb has been read. Spacegroup: P 21 21 21 bad residues for phi,psi calculation bad residues for phi,psi calculation PASS: Residues for phi,psi are close enough to be considered linked PASS: LSQ by atom Entered testcase - LSQing changes the space-group and cell to that of the reference molecule PASS: LSQing changes the space-group and cell to that of the reference molecule Entered testcase - set-residue-name sets the correct residue PASS: set-residue-name sets the correct residue Entered testcase - fit-protein-make-specs makes all specs specs: 189 ((90 "A" 1 "") (90 "A" 2 "") (90 "A" 3 "") (90 "A" 4 "") (90 "A" 5 "") (90 "A" 6 "") (90 "A" 7 "") (90 "A" 8 "") (90 "A" 9 "") (90 "A" 10 "") (90 "A" 11 "") (90 "A" 12 "") (90 "A" 13 "") (90 "A" 14 "") (90 "A" 15 "") (90 "A" 16 "") (90 "A" 17 "") (90 "A" 18 "") (90 "A" 19 "") (90 "A" 20 "") (90 "A" 21 "") (90 "A" 22 "") (90 "A" 23 "") (90 "A" 24 "") (90 "A" 25 "") (90 "A" 26 "") (90 "A" 27 "") (90 "A" 28 "") (90 "A" 29 "") (90 "A" 30 "") (90 "A" 31 "") (90 "A" 32 "") (90 "A" 33 "") (90 "A" 34 "") (90 "A" 35 "") (90 "A" 36 "") (90 "A" 37 "") (90 "A" 38 "") (90 "A" 39 "") (90 "A" 40 "") (90 "A" 41 "") (90 "A" 42 "") (90 "A" 43 "") (90 "A" 44 "") (90 "A" 45 "") (90 "A" 46 "") (90 "A" 47 "") (90 "A" 48 "") (90 "A" 49 "") (90 "A" 50 "") (90 "A" 51 "") (90 "A" 52 "") (90 "A" 53 "") (90 "A" 54 "") (90 "A" 55 "") (90 "A" 56 "") (90 "A" 57 "") (90 "A" 58 "") (90 "A" 59 "") (90 "A" 60 "") (90 "A" 61 "") (90 "A" 62 "") (90 "A" 63 "") (90 "A" 64 "") (90 "A" 65 "") (90 "A" 66 "") (90 "A" 67 "") (90 "A" 68 "") (90 "A" 69 "") (90 "A" 70 "") (90 "A" 71 "") (90 "A" 72 "") (90 "A" 73 "") (90 "A" 74 "") (90 "A" 75 "") (90 "A" 76 "") (90 "A" 77 "") (90 "A" 78 "") (90 "A" 79 "") (90 "A" 80 "") (90 "A" 81 "") (90 "A" 82 "") (90 "A" 83 "") (90 "A" 84 "") (90 "A" 85 "") (90 "A" 86 "") (90 "A" 87 "") (90 "A" 88 "") (90 "A" 89 "") (90 "A" 90 "") (90 "A" 91 "") (90 "A" 92 "") (90 "A" 93 "") (90 "B" 1 "") (90 "B" 2 "") (90 "B" 3 "") (90 "B" 4 "") (90 "B" 5 "") (90 "B" 6 "") (90 "B" 7 "") (90 "B" 8 "") (90 "B" 9 "") (90 "B" 10 "") (90 "B" 11 "") (90 "B" 12 "") (90 "B" 13 "") (90 "B" 14 "") (90 "B" 15 "") (90 "B" 16 "") (90 "B" 17 "") (90 "B" 18 "") (90 "B" 19 "") (90 "B" 20 "") (90 "B" 21 "") (90 "B" 22 "") (90 "B" 23 "") (90 "B" 24 "") (90 "B" 25 "") (90 "B" 26 "") (90 "B" 27 "") (90 "B" 28 "") (90 "B" 29 "") (90 "B" 30 "") (90 "B" 31 "") (90 "B" 32 "") (90 "B" 33 "") (90 "B" 34 "") (90 "B" 35 "") (90 "B" 36 "") (90 "B" 37 "") (90 "B" 38 "") (90 "B" 39 "") (90 "B" 40 "") (90 "B" 41 "") (90 "B" 42 "") (90 "B" 43 "") (90 "B" 44 "") (90 "B" 45 "") (90 "B" 46 "") (90 "B" 47 "") (90 "B" 48 "") (90 "B" 49 "") (90 "B" 50 "") (90 "B" 51 "") (90 "B" 52 "") (90 "B" 53 "") (90 "B" 54 "") (90 "B" 55 "") (90 "B" 56 "") (90 "B" 57 "") (90 "B" 58 "") (90 "B" 59 "") (90 "B" 60 "") (90 "B" 61 "") (90 "B" 62 "") (90 "B" 63 "") (90 "B" 64 "") (90 "B" 65 "") (90 "B" 66 "") (90 "B" 67 "") (90 "B" 68 "") (90 "B" 69 "") (90 "B" 70 "") (90 "B" 71 "") (90 "B" 72 "") (90 "B" 73 "") (90 "B" 74 "") (90 "B" 75 "") (90 "B" 76 "") (90 "B" 77 "") (90 "B" 78 "") (90 "B" 79 "") (90 "B" 80 "") (90 "B" 81 "") (90 "B" 82 "") (90 "B" 83 "") (90 "B" 84 "") (90 "B" 85 "") (90 "B" 86 "") (90 "B" 87 "") (90 "B" 88 "") (90 "B" 89 "") (90 "B" 90 "") (90 "B" 91 "") (90 "B" 92 "") (90 "B" 93 "") (90 "B" 94 "") (90 "B" 95 "") (90 "B" 96 "")) PASS: fit-protein-make-specs makes all specs Entered testcase - Phosphate distance in pucker analysis is sane PASS: Phosphate distance in pucker analysis is sane Ended 01-pdb+mtz.scm Running 02-shelx.scm ... Entered testcase - Read small molecule .res file PASS: Read small molecule .res file Entered testcase - Read hollander small molecule .res file PASS: Read hollander small molecule .res file Entered testcase - read shelx insulin with fcf PASS: read shelx insulin with fcf Entered testcase - Write an INS from PDB test PASS: Write an INS from PDB test Entered testcase - new molecule by atom selection inherits shelx molecule flag PASS: new molecule by atom selection inherits shelx molecule flag Entered testcase - Addition of Terminal Residue on SHELX molecule has correct occupancy PASS: Addition of Terminal Residue on SHELX molecule has correct occupancy Entered testcase - Add water to SHELX molecule PASS: Add water to SHELX molecule Entered testcase - Find Waters for a SHELXL molecule PASS: Find Waters for a SHELXL molecule Entered testcase - NPD Anisotropic Atom [Mitch Miller] PASS: NPD Anisotropic Atom [Mitch Miller] Entered testcase - close shelx molecules PASS: close shelx molecules Entered testcase - Aniso Bs in P21 b-1: (3.50660848617554 0.0295678526163101 0.0602300018072128 0.043437298387289 5.61549968551844e-4 -0.00681614130735397 -0.0034269078169018) b-2: (3.50660848617554 0.0295678526163101 0.0602300018072128 0.043437298387289 5.61549968551844e-4 -0.00681614130735397 -0.0034269078169018) PASS: Aniso Bs in P21 Entered testcase - Don't crash on reading a strange HAT file PASS: Don't crash on reading a strange HAT file Ended 02-shelx.scm Running 03-ligand.scm ... Entered testcase - Get monomer test run-command-in-dir dir: "coot-ccp4/" exe: "libcheck" cl-args: () data-lines: ("N" "MON 3GP" "") log-file-name: "coot-libcheck-3GP.log" #t : : --- LIBCHECK --- /Vers 5.2.02 ; 02.12.2014/ : : : Do you want to have FILE-DOCUMENT /libcheck.doc/ ? //Y/A : : N - means without DOC-file : Y - with new contents : A - means to keep old contents and add new information : with DOC-file program creates batch file: libcheck.bat : _DOC: : : # : # Keywords: : # : #FILE_L: < > - additional library, " " means without this file : #MON: < > - give info about this monomer : # if = * , give list all monomers in the library : #FILE_PDB: < > - input PDB_file ," " means without this file : #FILE_SMILE: < > - input SMILE_file ," " means without this fil e : #FILE_SDF: < > - input SDF file, " " means without this file : #FILE_MOL: < > - input MOL (sybil), SDF, ODB (O) files : # use keyword MON as compound_id : #FILE_CIF: < > - input CIFile ," " means without this file : #FILE_CSD: < > - input CSD CIFile," " means without this file : #HFLAG: /A/N - Y - hydrogen atoms where they are : # A - with all hydrogen atoms : # N - without hydrogen atoms : #IND: /Y - Y - create index of mon_lib.cif : # output file: "new_mon_lib_ind.cif" : #FILE_O: - output files /library,coords,ps/, name without : # extention : #FILE_L2: < > - additional library (FILE_L) will be added to this library : # in this case program performs only adding : #ANGLE: <0.0> - rotation angle for picture ( around X ) : #LIST: /S/L - S short output, L - long, M - medium : #REF: /S,N,0 - 0 no refinement of new monomer : # N only crd->ang and ang->crd : # S plus torsion ref, Y plus restr.ref : # : #TEST: <0> - for program testing only : #COOR: /Y - use Vobs from coords instead Videal : #LCOOR: /N - Y use coords from lib description : #NODIST: /Y - Y not read the distributed library : # (only with FILE_L) : #SRCH: /Y/0 - Y - global search, 0 - for MON from PDB_file : # (only with NODIST = N) : : #--- type "keyword parameters" and/or --- : #--- press key "CR" to run program --- : --> --> MON : 3GP : ------------- : ------------- : Keywords: : HFLAG : Y : COOR : N : LCOOR : Y : SRCH : N : REF : Y : NODIST: N : ------------------------------ : --- LIBRARY OF MONOMERS --- : _lib_name mon_lib : _lib_version 5.44 : _lib_update 30/05/14 : ------------------------------ : NUMBER OF MONOMERS IN THE LIBRARY : 11617 : with complete description : 11617 : NUMBER OF MODIFICATIONS : 63 : NUMBER OF LINKS : 73 : I am reading libraries. Please wait. : - energy parameters : - monomer"s description (links & mod ) : I am reading library. Please wait. : - monomer"s description : WARNING: bond C4' - C3' delta (lib-coord) : 0.020 : WARNING: bond C3' - C2' delta (lib-coord) : 0.023 : WARNING: bond N9 - C8 delta (lib-coord) : 0.028 : WARNING: bond N9 - C4 delta (lib-coord) : 0.030 : WARNING: bond C8 - N7 delta (lib-coord) : 0.050 : WARNING: bond C5 - C6 delta (lib-coord) : 0.075 : WARNING: bond C5 - C4 delta (lib-coord) : 0.090 : WARNING: bond C6 - O6 delta (lib-coord) : 0.031 : WARNING: bond C2 - N1 delta (lib-coord) : 0.027 : WARNING: bond N3 - C2 delta (lib-coord) : 0.036 : WARNING: angle O4' - C1' - C2' delta (lib-coord) : 4.463 : WARNING: angle C1' - O4' - C4' delta (lib-coord) : 6.546 : WARNING: angle C1' - C2' - C3' delta (lib-coord) : 7.042 : WARNING: angle C2' - C3' - C4' delta (lib-coord) : 6.948 : WARNING: angle C3' - O3' - P delta (lib-coord) : 13.628 : WARNING: angle O3P - P - O2P delta (lib-coord) : 10.426 : WARNING: angle O3P - P - O1P delta (lib-coord) : 10.379 : WARNING: angle O2P - P - O1P delta (lib-coord) : 10.383 : WARNING: angle C3' - C4' - O4' delta (lib-coord) : 4.651 : WARNING: tors O6 - C6 - N1 - C2 delta (lib-coord) : 0.303 : WARNING: tors C6 - N1 - C2 - N3 delta (lib-coord) : 0.636 : WARNING: tors N1 - C2 - N2 - HN21 delta (lib-coord) : 0.000 : WARNING: tors N1 - C2 - N3 - C4 delta (lib-coord) : 0.332 : WARNING: tors C2 - N3 - C4 - N9 delta (lib-coord) : 0.079 : WARNING: tors N3 - C4 - C5 - N7 delta (lib-coord) : 0.034 : WARNING: tors C4 - C5 - C6 - O6 delta (lib-coord) : 0.034 : WARNING: tors C4 - C5 - N7 - C8 delta (lib-coord) : 0.020 : WARNING: tors N3 - C4 - N9 - C1' delta (lib-coord) : 0.059 : WARNING: tors C4 - N9 - C8 - N7 delta (lib-coord) : 0.034 : * CIFile : libcheck_3GP.cif : * PDBfile : libcheck_3GP.pdb : * Plotfile: libcheck_3GP.ps : Output dictionary : mmcif : libcheck.lib : odb : libcheck.odb INFO:: libcheck status: 0 : : :
: : :
: 
: ###############################################################
: ###############################################################
: ###############################################################
: ### CCP4 6.5.019: Refmac_5.8.0135 version 5.8.0135 : 01/10/15##
: ###############################################################
: User: pemsley  Run date: 24/ 3/2017 Run time: 16:29:03 
:
:
: Please reference: Collaborative Computational Project, Number 4. 2011.
: "Overview of the CCP4 suite and current developments". Acta Cryst. D67, 235-242.
: as well as any specific reference in the program write-up.
:
:
: $TEXT:Reference1: $$ Main reference $$ 
:   "REFMAC5 for the refinement of macromolecular crystal structures:"
:   G.N.Murshudov, P.Skubak, A.A.Lebedev, N.S.Pannu, R.A.Steiner, R.A.Nicholls, M.D.Winn, F.Long and A.A.Vagin,(2011) 
:   Acta Crystallogr. D67, 355-367
:
: $$
: $SUMMARY :Reference1:  $$ Refmac: $$
: :TEXT:Reference1: $$
:
: $TEXT:Reference2: $$ Secondary reference $$ 
:   "Refinement of Macromolecular Structures by the  Maximum-Likelihood Method:"
:   G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997)
:   Acta Crystallogr. D53, 240-255
:   EU  Validation contract: BIO2CT-92-0524
:
: $$
: $SUMMARY :Reference2:  $$ Refmac: $$
: :TEXT:Reference2: $$
:
:  Data line--- MODE NEWENTRY
:  Data line--- END
:===> Warning: Reflections file has not been defined
:===> Warning: Switching to the idealisation mode
:
:    ****                     Input and Default parameters#                      ****
:
:
:Input coordinate file.  Logical name - XYZIN actual file name  - coot-ccp4/libcheck_3GP.pdb
:Output coordinate file. Logical name - XYZOUT actual file name - coot-ccp4/monomer-3GP.pdb
:
:  Refinement type                        : Idealisation
:
:    ****                           Makecif parameters                           ****
:
:Dictionary files for restraints : /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/mon*cif
:Parameters for new entry and VDW: /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/monomers/ener_lib.cif
:User supplied dictionary entries: coot-ccp4/libcheck_3GP.cif
:    Apart from amino acids and DNA/RNA all monomers will be checked to see if atom names and connectivity is correct
:    Hydrogens will be restored in their riding positions
:    hydrogens will be written to the output file
:    Links between monomers will be checked. Only those links present in the coordinate file will be used
:    Standard sugar links will be analysed and used
:    For new ligands "ideal restraint" values will be taken from the energetic libary ener_lib.cif
:    Symmetry related links will be analysed and used
:    Cis peptides will be found and used automatically
:
:
:
:
:Monitoring style is "MEDIUM". Complete information will be printed out in the
:first and last cycle. In all other cycles minimum information will be printed out
:Sigma cutoffs for printing out outliers
:If deviation of restraint parameter > alpha*sigma then information will be printed out
:Distance outliers      10.000
:Angle outliers         10.000
:Torsion outliers       10.000
:Chiral volume outliers 10.000
:Plane outliers         10.000
:Non-bonding outliers   10.000
:---------------------------------------------------------------
:
: Input file :coot-ccp4/libcheck_3GP.pdb
:  ------------------------------
:  ---  LIBRARY OF MONOMERS   ---
: _lib_name         mon_lib
: _lib_version      5.44
: _lib_update       30/05/14
:  ------------------------------
:  NUMBER OF MONOMERS IN THE LIBRARY          : 11617
:                with complete description    : 11617
:  NUMBER OF MODIFICATIONS                    :    63
:  NUMBER OF LINKS                            :    73
:  I am reading libraries. Please wait.
:      - energy parameters
:      - monomer"s description (links & mod )
:
:FORMATTED      OLD     file opened on unit  45
:
:Logical name: ATOMSF, Filename: /lmb/home/public/xtal/CCP4/ccp4-64/ccp4-6.5-i2/ccp4-6.5/lib/data/atomsf.lib
:
:
:  WARNING: "SCALE" card is absent in input PDB file
:  Number of atoms    :      24
:  Number of residues :       1
:  Number of chains   :       1
:  I am reading library. Please wait.
:                mon_lib.cif
:  --------------------------------
:  --- title of input coord file ---
:
:  PDB_code:3GP
:  PDB_name:coords of 3GP from prog: libcheck
:  PDB_date:XX-XXX-XX
:  --------------------------------
:  Number of chains                  :       1
:  Total number of monomers          :       1
:  Number of atoms                   :      36
:  Number of missing atoms           :       0
:  Number of rebuilt atoms           :      12
:  Number of unknown atoms           :       0
:  Number of deleted atoms           :       0
:
:
: loop_
:     _atom_type_symbol
:     _atom_type_scat_Cromer_Mann_a1
:     _atom_type_scat_Cromer_Mann_b1
:     _atom_type_scat_Cromer_Mann_a2
:     _atom_type_scat_Cromer_Mann_b2
:     _atom_type_scat_Cromer_Mann_a3
:     _atom_type_scat_Cromer_Mann_b3
:     _atom_type_scat_Cromer_Mann_a4
:     _atom_type_scat_Cromer_Mann_b4
:     _atom_type_scat_Cromer_Mann_c
:
:
:  O      3.0485  13.2771   2.2868   5.7011   1.5463   0.3239   0.8670  32.9089   0.2508
:  C      2.3100  20.8439   1.0200  10.2075   1.5886   0.5687   0.8650  51.6512   0.2156
:  N     12.2126   0.0057   3.1322   9.8933   2.0125  28.9975   1.1663   0.5826 -11.5290
:  H      0.4930  10.5109   0.3229  26.1257   0.1402   3.1424   0.0408  57.7997   0.0030
:  P      6.4345   1.9067   4.1791  27.1570   1.7800   0.5260   1.4908  68.1645   1.1149
:
:
: Number of distances         :           0
: Number of angles            :           0
: Number of torsions          :           0
: Number of planes            :           0
: Number of chirals           :           0
: Number of intervals         :           0
:--------------------------------------------------------------------------------
:--------------------------------------------------------------------------------
:                        Standard  External       All
:                Bonds:        36         0        36
:               Angles:        64         0        64
:              Chirals:         4         0         4
:               Planes:         2         0         2
:             Torsions:        20         0        20
:            Intervals:         0         0         0
:--------------------------------------------------------------------------------
:
:
:  Number of harmonic restraints       =            0
:  Number of atoms in special position =            0
: -----------------------------------------------------
:
: chir max =   0.0000000    
: chir_max =   0.0000000       3.0000000       5.0000000    
:
:
:     CGMAT cycle number =      1
:
: function value    101.82433    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.030     0.020
:Bond distances: others                           10     0.001     0.020
:Bond angles  : refined atoms                     40     4.292     3.000
:Bond angles  : others                            24     1.625     3.000
:Chiral centres: refined atoms                     4     0.186     0.200
:Planar groups: refined atoms                     14     0.002     0.020
:Planar groups: others                             6     0.005     0.020
:VDW repulsions.others                            12     0.183     0.200
:VDW; torsion: refined_atoms                      14     0.281     0.200
:VDW; torsion.others                              12     0.178     0.200
:-------------------------------------------------------------------------------
: Trying gamma equal    0.0000000    
: Not converging with gamma equal    0.0000000    
: Trying gamma equal   5.24999984E-02
: Gamma decreased to   4.19999994E-02
:
:
: fvalues    0.0000000       101.82433       36.313282       101.82433    
:
:
:     CGMAT cycle number =      2
:
: function value    36.313282    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.010     0.020
:Bond distances: others                           10     0.002     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.19999994E-02
: Gamma decreased to   3.24545428E-02
:
:
: fvalues    0.0000000       36.313282       32.770733       36.313282    
:
:
:     CGMAT cycle number =      3
:
: function value    32.770733    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   3.24545428E-02
: Gamma decreased to   2.37768572E-02
:
:
: fvalues    0.0000000       32.770733       32.165546       32.770733    
:
:
:     CGMAT cycle number =      4
:
: function value    32.165546    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   2.37768572E-02
: Gamma decreased to   1.58880539E-02
:
:
: fvalues    0.0000000       32.165546       31.749023       32.165546    
:
:
:     CGMAT cycle number =      5
:
: function value    31.749023    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   1.58880539E-02
: Not converging with gamma equal   1.58880539E-02
: Trying gamma equal   5.35391644E-02
: Gamma decreased to   4.60089408E-02
:
:
: fvalues    0.0000000       31.749023       31.600889       31.749023    
:
:
:     CGMAT cycle number =      6
:
: function value    31.600889    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.60089408E-02
: Not converging with gamma equal   4.60089408E-02
: Trying gamma equal   8.19486380E-02
: Not converging with gamma equal   8.19486380E-02
: Trying gamma equal   0.11968531    
: Gamma decreased to   0.11213798    
:
:
: fvalues    0.0000000       31.600889       31.536364       31.600889    
:
:
:     CGMAT cycle number =      7
:
: function value    31.536364    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   0.11213798    
: Gamma decreased to   0.10527676    
:
:
: fvalues    0.0000000       31.536364       31.471638       31.536364    
:
:
:     CGMAT cycle number =      8
:
: function value    31.471638    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   0.10527676    
: Gamma decreased to   9.90392938E-02
:
:
: fvalues    0.0000000       31.471638       31.406364       31.471638    
:
:
:     CGMAT cycle number =      9
:
: function value    31.406364    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   9.90392938E-02
: Gamma decreased to   9.33688730E-02
:
:
: fvalues    0.0000000       31.406364       31.340563       31.406364    
:
:
:     CGMAT cycle number =     10
:
: function value    31.340563    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   9.33688730E-02
: Gamma decreased to   8.82139429E-02
:
:
: fvalues    0.0000000       31.340563       31.274326       31.340563    
:
:
:     CGMAT cycle number =     11
:
: function value    31.274326    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   8.82139429E-02
: Gamma decreased to   8.35276395E-02
:
:
: fvalues    0.0000000       31.274326       31.207850       31.274326    
:
:
:     CGMAT cycle number =     12
:
: function value    31.207850    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   8.35276395E-02
: Gamma decreased to   7.92673677E-02
:
:
: fvalues    0.0000000       31.207850       31.141224       31.207850    
:
:
:     CGMAT cycle number =     13
:
: function value    31.141224    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   7.92673677E-02
: Gamma decreased to   7.53943920E-02
:
:
: fvalues    0.0000000       31.141224       31.074661       31.141224    
:
:
:     CGMAT cycle number =     14
:
: function value    31.074661    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   7.53943920E-02
: Gamma decreased to   7.18735084E-02
:
:
: fvalues    0.0000000       31.074661       31.008284       31.074661    
:
:
:     CGMAT cycle number =     15
:
: function value    31.008284    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   7.18735084E-02
: Gamma decreased to   6.86727017E-02
:
:
: fvalues    0.0000000       31.008284       30.942270       31.008284    
:
:
:     CGMAT cycle number =     16
:
: function value    30.942270    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.86727017E-02
: Gamma decreased to   6.57628775E-02
:
:
: fvalues    0.0000000       30.942270       30.876766       30.942270    
:
:
:     CGMAT cycle number =     17
:
: function value    30.876766    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.57628775E-02
: Not converging with gamma equal   6.57628775E-02
: Trying gamma equal   7.96506703E-02
: Gamma decreased to   7.68731087E-02
:
:
: fvalues    0.0000000       30.876766       30.822355       30.876766    
:
:
:     CGMAT cycle number =     18
:
: function value    30.822355    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   7.68731087E-02
: Gamma decreased to   7.43480548E-02
:
:
: fvalues    0.0000000       30.822355       30.768475       30.822355    
:
:
:     CGMAT cycle number =     19
:
: function value    30.768475    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   7.43480548E-02
: Gamma decreased to   7.20525533E-02
:
:
: fvalues    0.0000000       30.768475       30.715254       30.768475    
:
:
:     CGMAT cycle number =     20
:
: function value    30.715254    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   7.20525533E-02
: Gamma decreased to   6.99657351E-02
:
:
: fvalues    0.0000000       30.715254       30.662777       30.715254    
:
:
:     CGMAT cycle number =     21
:
: function value    30.662777    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.99657351E-02
: Gamma decreased to   6.80686235E-02
:
:
: fvalues    0.0000000       30.662777       30.611145       30.662777    
:
:
:     CGMAT cycle number =     22
:
: function value    30.611145    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.80686235E-02
: Gamma decreased to   6.63439780E-02
:
:
: fvalues    0.0000000       30.611145       30.560417       30.611145    
:
:
:     CGMAT cycle number =     23
:
: function value    30.560417    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.63439780E-02
: Gamma decreased to   6.47761226E-02
:
:
: fvalues    0.0000000       30.560417       30.510704       30.560417    
:
:
:     CGMAT cycle number =     24
:
: function value    30.510704    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.47761226E-02
: Gamma decreased to   6.33507967E-02
:
:
: fvalues    0.0000000       30.510704       30.462093       30.510704    
:
:
:     CGMAT cycle number =     25
:
: function value    30.462093    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.33507967E-02
: Not converging with gamma equal   6.33507967E-02
: Trying gamma equal   7.01534897E-02
: Gamma decreased to   6.87929541E-02
:
:
: fvalues    0.0000000       30.462093       30.418858       30.462093    
:
:
:     CGMAT cycle number =     26
:
: function value    30.418858    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.87929541E-02
: Gamma decreased to   6.75560981E-02
:
:
: fvalues    0.0000000       30.418858       30.376587       30.418858    
:
:
:     CGMAT cycle number =     27
:
: function value    30.376587    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.75560981E-02
: Gamma decreased to   6.64316863E-02
:
:
: fvalues    0.0000000       30.376587       30.335243       30.376587    
:
:
:     CGMAT cycle number =     28
:
: function value    30.335243    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.64316863E-02
: Gamma decreased to   6.54094964E-02
:
:
: fvalues    0.0000000       30.335243       30.294954       30.335243    
:
:
:     CGMAT cycle number =     29
:
: function value    30.294954    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.54094964E-02
: Gamma decreased to   6.44802302E-02
:
:
: fvalues    0.0000000       30.294954       30.255678       30.294954    
:
:
:     CGMAT cycle number =     30
:
: function value    30.255678    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.44802302E-02
: Gamma decreased to   6.36354461E-02
:
:
: fvalues    0.0000000       30.255678       30.217442       30.255678    
:
:
:     CGMAT cycle number =     31
:
: function value    30.217442    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.36354461E-02
: Gamma decreased to   6.28674552E-02
:
:
: fvalues    0.0000000       30.217442       30.180283       30.217442    
:
:
:     CGMAT cycle number =     32
:
: function value    30.180283    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.28674552E-02
: Gamma decreased to   6.21692836E-02
:
:
: fvalues    0.0000000       30.180283       30.144108       30.180283    
:
:
:     CGMAT cycle number =     33
:
: function value    30.144108    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.21692836E-02
: Gamma decreased to   6.15345836E-02
:
:
: fvalues    0.0000000       30.144108       30.109032       30.144108    
:
:
:     CGMAT cycle number =     34
:
: function value    30.109032    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.15345836E-02
: Gamma decreased to   6.09575808E-02
:
:
: fvalues    0.0000000       30.109032       30.074951       30.109032    
:
:
:     CGMAT cycle number =     35
:
: function value    30.074951    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.09575808E-02
: Gamma decreased to   6.04330339E-02
:
:
: fvalues    0.0000000       30.074951       30.041904       30.074951    
:
:
:     CGMAT cycle number =     36
:
: function value    30.041904    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.04330339E-02
: Gamma decreased to   5.99561743E-02
:
:
: fvalues    0.0000000       30.041904       30.009834       30.041904    
:
:
:     CGMAT cycle number =     37
:
: function value    30.009834    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.99561743E-02
: Gamma decreased to   5.95226660E-02
:
:
: fvalues    0.0000000       30.009834       29.978809       30.009834    
:
:
:     CGMAT cycle number =     38
:
: function value    29.978809    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.95226660E-02
: Gamma decreased to   5.91285676E-02
:
:
: fvalues    0.0000000       29.978809       29.948734       29.978809    
:
:
:     CGMAT cycle number =     39
:
: function value    29.948734    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.91285676E-02
: Not converging with gamma equal   5.91285676E-02
: Trying gamma equal   6.10094965E-02
: Gamma decreased to   6.06333092E-02
:
:
: fvalues    0.0000000       29.948734       29.920404       29.948734    
:
:
:     CGMAT cycle number =     40
:
: function value    29.920404    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:Bond angles  : refined atoms                     40     2.846     3.000
:Bond angles  : others                            24     0.650     3.000
:Chiral centres: refined atoms                     4     0.028     0.200
:Planar groups: refined atoms                     14     0.000     0.020
:Planar groups: others                             6     0.000     0.020
:VDW repulsions.others                             4     0.056     0.200
:VDW; torsion: refined_atoms                      12     0.243     0.200
:VDW; torsion.others                              12     0.067     0.200
:-------------------------------------------------------------------------------
: Trying gamma equal   6.06333092E-02
: Gamma decreased to   6.02913238E-02
:
:
: fvalues    0.0000000       29.920404       29.892975       29.920404    
:
:
:     CGMAT cycle number =      1
:
: function value    29.892975    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:Bond angles  : refined atoms                     40     2.844     3.000
:Bond angles  : others                            24     0.650     3.000
:Chiral centres: refined atoms                     4     0.028     0.200
:Planar groups: refined atoms                     14     0.000     0.020
:Planar groups: others                             6     0.000     0.020
:VDW repulsions.others                             4     0.056     0.200
:VDW; torsion: refined_atoms                      12     0.243     0.200
:VDW; torsion.others                              12     0.067     0.200
:-------------------------------------------------------------------------------
: Trying gamma equal    0.0000000    
: Not converging with gamma equal    0.0000000    
: Trying gamma equal   5.24999984E-02
: Not converging with gamma equal   5.24999984E-02
: Trying gamma equal   0.10762499    
: Gamma decreased to   9.65999961E-02
:
:
: fvalues    0.0000000       29.892975       29.877441       29.892975    
:
:
:     CGMAT cycle number =      2
:
: function value    29.877441    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   9.65999961E-02
: Gamma decreased to   8.65772665E-02
:
:
: fvalues    0.0000000       29.877441       29.860640       29.877441    
:
:
:     CGMAT cycle number =      3
:
: function value    29.860640    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   8.65772665E-02
: Gamma decreased to   7.74656981E-02
:
:
: fvalues    0.0000000       29.860640       29.842512       29.860640    
:
:
:     CGMAT cycle number =      4
:
: function value    29.842512    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   7.74656981E-02
: Gamma decreased to   6.91824555E-02
:
:
: fvalues    0.0000000       29.842512       29.822935       29.842512    
:
:
:     CGMAT cycle number =      5
:
: function value    29.822935    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.91824555E-02
: Gamma decreased to   6.16522320E-02
:
:
: fvalues    0.0000000       29.822935       29.801739       29.822935    
:
:
:     CGMAT cycle number =      6
:
: function value    29.801739    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.16522320E-02
: Gamma decreased to   5.48065752E-02
:
:
: fvalues    0.0000000       29.801739       29.778870       29.801739    
:
:
:     CGMAT cycle number =      7
:
: function value    29.778870    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.48065752E-02
: Gamma decreased to   4.85832505E-02
:
:
: fvalues    0.0000000       29.778870       29.754221       29.778870    
:
:
:     CGMAT cycle number =      8
:
: function value    29.754221    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.85832505E-02
: Not converging with gamma equal   4.85832505E-02
: Trying gamma equal   7.82854706E-02
: Gamma decreased to   7.23450258E-02
:
:
: fvalues    0.0000000       29.754221       29.737091       29.754221    
:
:
:     CGMAT cycle number =      9
:
: function value    29.737091    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   7.23450258E-02
: Gamma decreased to   6.69446215E-02
:
:
: fvalues    0.0000000       29.737091       29.719170       29.737091    
:
:
:     CGMAT cycle number =     10
:
: function value    29.719170    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.69446215E-02
: Gamma decreased to   6.20351620E-02
:
:
: fvalues    0.0000000       29.719170       29.700369       29.719170    
:
:
:     CGMAT cycle number =     11
:
: function value    29.700369    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.20351620E-02
: Gamma decreased to   5.75720184E-02
:
:
: fvalues    0.0000000       29.700369       29.680782       29.700369    
:
:
:     CGMAT cycle number =     12
:
: function value    29.680782    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.75720184E-02
: Gamma decreased to   5.35146147E-02
:
:
: fvalues    0.0000000       29.680782       29.660429       29.680782    
:
:
:     CGMAT cycle number =     13
:
: function value    29.660429    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.35146147E-02
: Gamma decreased to   4.98260669E-02
:
:
: fvalues    0.0000000       29.660429       29.639355       29.660429    
:
:
:     CGMAT cycle number =     14
:
: function value    29.639355    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.98260669E-02
: Not converging with gamma equal   4.98260669E-02
: Trying gamma equal   6.74305037E-02
: Gamma decreased to   6.39096200E-02
:
:
: fvalues    0.0000000       29.639355       29.622938       29.639355    
:
:
:     CGMAT cycle number =     15
:
: function value    29.622938    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.39096200E-02
: Gamma decreased to   6.07088134E-02
:
:
: fvalues    0.0000000       29.622938       29.606110       29.622938    
:
:
:     CGMAT cycle number =     16
:
: function value    29.606110    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.07088134E-02
: Gamma decreased to   5.77989891E-02
:
:
: fvalues    0.0000000       29.606110       29.588955       29.606110    
:
:
:     CGMAT cycle number =     17
:
: function value    29.588955    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.77989891E-02
: Gamma decreased to   5.51536940E-02
:
:
: fvalues    0.0000000       29.588955       29.571524       29.588955    
:
:
:     CGMAT cycle number =     18
:
: function value    29.571524    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.51536940E-02
: Gamma decreased to   5.27488813E-02
:
:
: fvalues    0.0000000       29.571524       29.553860       29.571524    
:
:
:     CGMAT cycle number =     19
:
: function value    29.553860    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.27488813E-02
: Gamma decreased to   5.05626872E-02
:
:
: fvalues    0.0000000       29.553860       29.536018       29.553860    
:
:
:     CGMAT cycle number =     20
:
: function value    29.536018    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.05626872E-02
: Not converging with gamma equal   5.05626872E-02
: Trying gamma equal   6.09967932E-02
: Gamma decreased to   5.89099713E-02
:
:
: fvalues    0.0000000       29.536018       29.520916       29.536018    
:
:
:     CGMAT cycle number =     21
:
: function value    29.520916    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.89099713E-02
: Gamma decreased to   5.70128597E-02
:
:
: fvalues    0.0000000       29.520916       29.505806       29.520916    
:
:
:     CGMAT cycle number =     22
:
: function value    29.505806    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.70128597E-02
: Gamma decreased to   5.52882142E-02
:
:
: fvalues    0.0000000       29.505806       29.490562       29.505806    
:
:
:     CGMAT cycle number =     23
:
: function value    29.490562    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.52882142E-02
: Gamma decreased to   5.37203550E-02
:
:
: fvalues    0.0000000       29.490562       29.475359       29.490562    
:
:
:     CGMAT cycle number =     24
:
: function value    29.475359    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.37203550E-02
: Gamma decreased to   5.22950292E-02
:
:
: fvalues    0.0000000       29.475359       29.460224       29.475359    
:
:
:     CGMAT cycle number =     25
:
: function value    29.460224    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.22950292E-02
: Gamma decreased to   5.09992763E-02
:
:
: fvalues    0.0000000       29.460224       29.445110       29.460224    
:
:
:     CGMAT cycle number =     26
:
: function value    29.445110    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.09992763E-02
: Gamma decreased to   4.98213209E-02
:
:
: fvalues    0.0000000       29.445110       29.430086       29.445110    
:
:
:     CGMAT cycle number =     27
:
: function value    29.430086    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.98213209E-02
: Gamma decreased to   4.87504527E-02
:
:
: fvalues    0.0000000       29.430086       29.415245       29.430086    
:
:
:     CGMAT cycle number =     28
:
: function value    29.415245    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.87504527E-02
: Gamma decreased to   4.77769338E-02
:
:
: fvalues    0.0000000       29.415245       29.400536       29.415245    
:
:
:     CGMAT cycle number =     29
:
: function value    29.400536    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.77769338E-02
: Not converging with gamma equal   4.77769338E-02
: Trying gamma equal   5.24232686E-02
: Gamma decreased to   5.14940023E-02
:
:
: fvalues    0.0000000       29.400536       29.387175       29.400536    
:
:
:     CGMAT cycle number =     30
:
: function value    29.387175    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.14940023E-02
: Gamma decreased to   5.06492145E-02
:
:
: fvalues    0.0000000       29.387175       29.373995       29.387175    
:
:
:     CGMAT cycle number =     31
:
: function value    29.373995    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.06492145E-02
: Gamma decreased to   4.98812273E-02
:
:
: fvalues    0.0000000       29.373995       29.360981       29.373995    
:
:
:     CGMAT cycle number =     32
:
: function value    29.360981    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.98812273E-02
: Gamma decreased to   4.91830558E-02
:
:
: fvalues    0.0000000       29.360981       29.348146       29.360981    
:
:
:     CGMAT cycle number =     33
:
: function value    29.348146    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.91830558E-02
: Gamma decreased to   4.85483557E-02
:
:
: fvalues    0.0000000       29.348146       29.335510       29.348146    
:
:
:     CGMAT cycle number =     34
:
: function value    29.335510    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.85483557E-02
: Gamma decreased to   4.79713529E-02
:
:
: fvalues    0.0000000       29.335510       29.323067       29.335510    
:
:
:     CGMAT cycle number =     35
:
: function value    29.323067    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.79713529E-02
: Gamma decreased to   4.74468060E-02
:
:
: fvalues    0.0000000       29.323067       29.310829       29.323067    
:
:
:     CGMAT cycle number =     36
:
: function value    29.310829    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.74468060E-02
: Gamma decreased to   4.69699465E-02
:
:
: fvalues    0.0000000       29.310829       29.298843       29.310829    
:
:
:     CGMAT cycle number =     37
:
: function value    29.298843    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.69699465E-02
: Gamma decreased to   4.65364382E-02
:
:
: fvalues    0.0000000       29.298843       29.287045       29.298843    
:
:
:     CGMAT cycle number =     38
:
: function value    29.287045    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.65364382E-02
: Gamma decreased to   4.61423397E-02
:
:
: fvalues    0.0000000       29.287045       29.275482       29.287045    
:
:
:     CGMAT cycle number =     39
:
: function value    29.275482    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.61423397E-02
: Gamma decreased to   4.57840674E-02
:
:
: fvalues    0.0000000       29.275482       29.264126       29.275482    
:
:
:     CGMAT cycle number =     40
:
: function value    29.264126    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:Bond angles  : refined atoms                     40     2.783     3.000
:Bond angles  : others                            24     0.651     3.000
:Chiral centres: refined atoms                     4     0.026     0.200
:Planar groups: refined atoms                     14     0.000     0.020
:Planar groups: others                             6     0.000     0.020
:VDW repulsions.others                             4     0.057     0.200
:VDW; torsion: refined_atoms                      12     0.243     0.200
:VDW; torsion.others                              12     0.073     0.200
:-------------------------------------------------------------------------------
: Trying gamma equal   4.57840674E-02
: Gamma decreased to   4.54583652E-02
:
:
: fvalues    0.0000000       29.264126       29.253000       29.264126    
:
:
:     CGMAT cycle number =      1
:
: function value    29.253000    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:Bond angles  : refined atoms                     40     2.781     3.000
:Bond angles  : others                            24     0.651     3.000
:Chiral centres: refined atoms                     4     0.026     0.200
:Planar groups: refined atoms                     14     0.000     0.020
:Planar groups: others                             6     0.000     0.020
:VDW repulsions.others                             4     0.057     0.200
:VDW; torsion: refined_atoms                      12     0.243     0.200
:VDW; torsion.others                              12     0.073     0.200
:-------------------------------------------------------------------------------
: Trying gamma equal    0.0000000    
: Not converging with gamma equal    0.0000000    
: Trying gamma equal   5.24999984E-02
: Gamma decreased to   4.19999994E-02
:
:
: fvalues    0.0000000       29.253000       29.243635       29.253000    
:
:
:     CGMAT cycle number =      2
:
: function value    29.243635    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.19999994E-02
: Gamma decreased to   3.24545428E-02
:
:
: fvalues    0.0000000       29.243635       29.232248       29.243635    
:
:
:     CGMAT cycle number =      3
:
: function value    29.232248    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   3.24545428E-02
: Not converging with gamma equal   3.24545428E-02
: Trying gamma equal   7.80123919E-02
: Gamma decreased to   6.89008236E-02
:
:
: fvalues    0.0000000       29.232248       29.226078       29.232248    
:
:
:     CGMAT cycle number =      4
:
: function value    29.226078    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.89008236E-02
: Gamma decreased to   6.06175810E-02
:
:
: fvalues    0.0000000       29.226078       29.219261       29.226078    
:
:
:     CGMAT cycle number =      5
:
: function value    29.219261    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.06175810E-02
: Gamma decreased to   5.30873574E-02
:
:
: fvalues    0.0000000       29.219261       29.211651       29.219261    
:
:
:     CGMAT cycle number =      6
:
: function value    29.211651    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.30873574E-02
: Gamma decreased to   4.62417006E-02
:
:
: fvalues    0.0000000       29.211651       29.203270       29.211651    
:
:
:     CGMAT cycle number =      7
:
: function value    29.203270    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.62417006E-02
: Gamma decreased to   4.00183760E-02
:
:
: fvalues    0.0000000       29.203270       29.193890       29.203270    
:
:
:     CGMAT cycle number =      8
:
: function value    29.193890    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.00183760E-02
: Not converging with gamma equal   4.00183760E-02
: Trying gamma equal   6.97205961E-02
: Gamma decreased to   6.37801513E-02
:
:
: fvalues    0.0000000       29.193890       29.187643       29.193890    
:
:
:     CGMAT cycle number =      9
:
: function value    29.187643    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.37801513E-02
: Gamma decreased to   5.83797470E-02
:
:
: fvalues    0.0000000       29.187643       29.181007       29.187643    
:
:
:     CGMAT cycle number =     10
:
: function value    29.181007    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.83797470E-02
: Gamma decreased to   5.34702875E-02
:
:
: fvalues    0.0000000       29.181007       29.173872       29.181007    
:
:
:     CGMAT cycle number =     11
:
: function value    29.173872    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.34702875E-02
: Gamma decreased to   4.90071438E-02
:
:
: fvalues    0.0000000       29.173872       29.166368       29.173872    
:
:
:     CGMAT cycle number =     12
:
: function value    29.166368    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.90071438E-02
: Gamma decreased to   4.49497402E-02
:
:
: fvalues    0.0000000       29.166368       29.158276       29.166368    
:
:
:     CGMAT cycle number =     13
:
: function value    29.158276    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.49497402E-02
: Gamma decreased to   4.12611924E-02
:
:
: fvalues    0.0000000       29.158276       29.149731       29.158276    
:
:
:     CGMAT cycle number =     14
:
: function value    29.149731    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.12611924E-02
: Not converging with gamma equal   4.12611924E-02
: Trying gamma equal   5.88656291E-02
: Gamma decreased to   5.53447418E-02
:
:
: fvalues    0.0000000       29.149731       29.143272       29.149731    
:
:
:     CGMAT cycle number =     15
:
: function value    29.143272    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.53447418E-02
: Gamma decreased to   5.21439351E-02
:
:
: fvalues    0.0000000       29.143272       29.136520       29.143272    
:
:
:     CGMAT cycle number =     16
:
: function value    29.136520    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.21439351E-02
: Gamma decreased to   4.92341109E-02
:
:
: fvalues    0.0000000       29.136520       29.129520       29.136520    
:
:
:     CGMAT cycle number =     17
:
: function value    29.129520    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.92341109E-02
: Gamma decreased to   4.65888157E-02
:
:
: fvalues    0.0000000       29.129520       29.122269       29.129520    
:
:
:     CGMAT cycle number =     18
:
: function value    29.122269    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.65888157E-02
: Gamma decreased to   4.41840030E-02
:
:
: fvalues    0.0000000       29.122269       29.114811       29.122269    
:
:
:     CGMAT cycle number =     19
:
: function value    29.114811    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.41840030E-02
: Gamma decreased to   4.19978090E-02
:
:
: fvalues    0.0000000       29.114811       29.107105       29.114811    
:
:
:     CGMAT cycle number =     20
:
: function value    29.107105    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.19978090E-02
: Gamma decreased to   4.00103591E-02
:
:
: fvalues    0.0000000       29.107105       29.099218       29.107105    
:
:
:     CGMAT cycle number =     21
:
: function value    29.099218    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.00103591E-02
: Not converging with gamma equal   4.00103591E-02
: Trying gamma equal   4.94959094E-02
: Gamma decreased to   4.75987978E-02
:
:
: fvalues    0.0000000       29.099218       29.092613       29.099218    
:
:
:     CGMAT cycle number =     22
:
: function value    29.092613    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.75987978E-02
: Gamma decreased to   4.58741523E-02
:
:
: fvalues    0.0000000       29.092613       29.085888       29.092613    
:
:
:     CGMAT cycle number =     23
:
: function value    29.085888    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.58741523E-02
: Gamma decreased to   4.43062931E-02
:
:
: fvalues    0.0000000       29.085888       29.079048       29.085888    
:
:
:     CGMAT cycle number =     24
:
: function value    29.079048    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.43062931E-02
: Gamma decreased to   4.28809673E-02
:
:
: fvalues    0.0000000       29.079048       29.072138       29.079048    
:
:
:     CGMAT cycle number =     25
:
: function value    29.072138    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.28809673E-02
: Gamma decreased to   4.15852144E-02
:
:
: fvalues    0.0000000       29.072138       29.065147       29.072138    
:
:
:     CGMAT cycle number =     26
:
: function value    29.065147    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.15852144E-02
: Not converging with gamma equal   4.15852144E-02
: Trying gamma equal   4.77694832E-02
: Gamma decreased to   4.65326309E-02
:
:
: fvalues    0.0000000       29.065147       29.058941       29.065147    
:
:
:     CGMAT cycle number =     27
:
: function value    29.058941    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.65326309E-02
: Gamma decreased to   4.54082191E-02
:
:
: fvalues    0.0000000       29.058941       29.052719       29.058941    
:
:
:     CGMAT cycle number =     28
:
: function value    29.052719    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.54082191E-02
: Gamma decreased to   4.43860255E-02
:
:
: fvalues    0.0000000       29.052719       29.046501       29.052719    
:
:
:     CGMAT cycle number =     29
:
: function value    29.046501    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.43860255E-02
: Gamma decreased to   4.34567593E-02
:
:
: fvalues    0.0000000       29.046501       29.040226       29.046501    
:
:
:     CGMAT cycle number =     30
:
: function value    29.040226    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.34567593E-02
: Gamma decreased to   4.26119715E-02
:
:
: fvalues    0.0000000       29.040226       29.033924       29.040226    
:
:
:     CGMAT cycle number =     31
:
: function value    29.033924    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.26119715E-02
: Not converging with gamma equal   4.26119715E-02
: Trying gamma equal   4.66439128E-02
: Gamma decreased to   4.58375253E-02
:
:
: fvalues    0.0000000       29.033924       29.028139       29.033924    
:
:
:     CGMAT cycle number =     32
:
: function value    29.028139    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.58375253E-02
: Gamma decreased to   4.51044440E-02
:
:
: fvalues    0.0000000       29.028139       29.022421       29.028139    
:
:
:     CGMAT cycle number =     33
:
: function value    29.022421    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.51044440E-02
: Gamma decreased to   4.44380082E-02
:
:
: fvalues    0.0000000       29.022421       29.016649       29.022421    
:
:
:     CGMAT cycle number =     34
:
: function value    29.016649    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.44380082E-02
: Gamma decreased to   4.38321568E-02
:
:
: fvalues    0.0000000       29.016649       29.010910       29.016649    
:
:
:     CGMAT cycle number =     35
:
: function value    29.010910    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.38321568E-02
: Gamma decreased to   4.32813838E-02
:
:
: fvalues    0.0000000       29.010910       29.005224       29.010910    
:
:
:     CGMAT cycle number =     36
:
: function value    29.005224    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.32813838E-02
: Gamma decreased to   4.27806787E-02
:
:
: fvalues    0.0000000       29.005224       28.999550       29.005224    
:
:
:     CGMAT cycle number =     37
:
: function value    28.999550    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.27806787E-02
: Gamma decreased to   4.23254929E-02
:
:
: fvalues    0.0000000       28.999550       28.993898       28.999550    
:
:
:     CGMAT cycle number =     38
:
: function value    28.993898    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.23254929E-02
: Not converging with gamma equal   4.23254929E-02
: Trying gamma equal   4.44979668E-02
: Gamma decreased to   4.40634713E-02
:
:
: fvalues    0.0000000       28.993898       28.988565       28.993898    
:
:
:     CGMAT cycle number =     39
:
: function value    28.988565    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.40634713E-02
: Gamma decreased to   4.36684750E-02
:
:
: fvalues    0.0000000       28.988565       28.983236       28.988565    
:
:
:     CGMAT cycle number =     40
:
: function value    28.983236    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:Bond angles  : refined atoms                     40     2.754     3.000
:Bond angles  : others                            24     0.651     3.000
:Chiral centres: refined atoms                     4     0.025     0.200
:Planar groups: refined atoms                     14     0.000     0.020
:Planar groups: others                             6     0.000     0.020
:VDW repulsions.others                             2     0.081     0.200
:VDW; torsion: refined_atoms                      12     0.243     0.200
:VDW; torsion.others                              12     0.075     0.200
:-------------------------------------------------------------------------------
: Trying gamma equal   4.36684750E-02
: Gamma decreased to   4.33093868E-02
:
:
: fvalues    0.0000000       28.983236       28.977982       28.983236    
:
:    ****                        Final optimisation stage                        ****
:
:
:
:     CGMAT cycle number =      1
:
: function value    28.977982    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:Bond angles  : refined atoms                     40     2.753     3.000
:Bond angles  : others                            24     0.651     3.000
:Chiral centres: refined atoms                     4     0.025     0.200
:Planar groups: refined atoms                     14     0.000     0.020
:Planar groups: others                             6     0.000     0.020
:VDW repulsions.others                             2     0.081     0.200
:VDW; torsion: refined_atoms                      12     0.243     0.200
:VDW; torsion.others                              12     0.076     0.200
:-------------------------------------------------------------------------------
: Trying gamma equal    0.0000000    
: Not converging with gamma equal    0.0000000    
: Trying gamma equal   5.24999984E-02
: Gamma decreased to   4.19999994E-02
:
:
: fvalues    0.0000000       28.977982       28.973661       28.977982    
:
:
:     CGMAT cycle number =      2
:
: function value    28.973661    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.19999994E-02
: Gamma decreased to   3.24545428E-02
:
:
: fvalues    0.0000000       28.973661       28.968380       28.973661    
:
:
:     CGMAT cycle number =      3
:
: function value    28.968380    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   3.24545428E-02
: Not converging with gamma equal   3.24545428E-02
: Trying gamma equal   7.80123919E-02
: Gamma decreased to   6.89008236E-02
:
:
: fvalues    0.0000000       28.968380       28.965488       28.968380    
:
:
:     CGMAT cycle number =      4
:
: function value    28.965488    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.89008236E-02
: Gamma decreased to   6.06175810E-02
:
:
: fvalues    0.0000000       28.965488       28.962254       28.965488    
:
:
:     CGMAT cycle number =      5
:
: function value    28.962254    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.06175810E-02
: Gamma decreased to   5.30873574E-02
:
:
: fvalues    0.0000000       28.962254       28.958670       28.962254    
:
:
:     CGMAT cycle number =      6
:
: function value    28.958670    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.30873574E-02
: Gamma decreased to   4.62417006E-02
:
:
: fvalues    0.0000000       28.958670       28.954634       28.958670    
:
:
:     CGMAT cycle number =      7
:
: function value    28.954634    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.62417006E-02
: Gamma decreased to   4.00183760E-02
:
:
: fvalues    0.0000000       28.954634       28.950089       28.954634    
:
:
:     CGMAT cycle number =      8
:
: function value    28.950089    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.00183760E-02
: Not converging with gamma equal   4.00183760E-02
: Trying gamma equal   6.97205961E-02
: Gamma decreased to   6.37801513E-02
:
:
: fvalues    0.0000000       28.950089       28.947037       28.950089    
:
:
:     CGMAT cycle number =      9
:
: function value    28.947037    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   6.37801513E-02
: Gamma decreased to   5.83797470E-02
:
:
: fvalues    0.0000000       28.947037       28.943735       28.947037    
:
:
:     CGMAT cycle number =     10
:
: function value    28.943735    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.83797470E-02
: Gamma decreased to   5.34702875E-02
:
:
: fvalues    0.0000000       28.943735       28.940212       28.943735    
:
:
:     CGMAT cycle number =     11
:
: function value    28.940212    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.34702875E-02
: Gamma decreased to   4.90071438E-02
:
:
: fvalues    0.0000000       28.940212       28.936430       28.940212    
:
:
:     CGMAT cycle number =     12
:
: function value    28.936430    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.90071438E-02
: Gamma decreased to   4.49497402E-02
:
:
: fvalues    0.0000000       28.936430       28.932369       28.936430    
:
:
:     CGMAT cycle number =     13
:
: function value    28.932369    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.49497402E-02
: Gamma decreased to   4.12611924E-02
:
:
: fvalues    0.0000000       28.932369       28.928024       28.932369    
:
:
:     CGMAT cycle number =     14
:
: function value    28.928024    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.12611924E-02
: Not converging with gamma equal   4.12611924E-02
: Trying gamma equal   5.88656291E-02
: Gamma decreased to   5.53447418E-02
:
:
: fvalues    0.0000000       28.928024       28.924654       28.928024    
:
:
:     CGMAT cycle number =     15
:
: function value    28.924654    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.53447418E-02
: Gamma decreased to   5.21439351E-02
:
:
: fvalues    0.0000000       28.924654       28.921169       28.924654    
:
:
:     CGMAT cycle number =     16
:
: function value    28.921169    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.21439351E-02
: Gamma decreased to   4.92341109E-02
:
:
: fvalues    0.0000000       28.921169       28.917494       28.921169    
:
:
:     CGMAT cycle number =     17
:
: function value    28.917494    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.92341109E-02
: Gamma decreased to   4.65888157E-02
:
:
: fvalues    0.0000000       28.917494       28.913664       28.917494    
:
:
:     CGMAT cycle number =     18
:
: function value    28.913664    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.65888157E-02
: Gamma decreased to   4.41840030E-02
:
:
: fvalues    0.0000000       28.913664       28.909664       28.913664    
:
:
:     CGMAT cycle number =     19
:
: function value    28.909664    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.41840030E-02
: Gamma decreased to   4.19978090E-02
:
:
: fvalues    0.0000000       28.909664       28.905521       28.909664    
:
:
:     CGMAT cycle number =     20
:
: function value    28.905521    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.19978090E-02
: Not converging with gamma equal   4.19978090E-02
: Trying gamma equal   5.24319150E-02
: Gamma decreased to   5.03450930E-02
:
:
: fvalues    0.0000000       28.905521       28.902020       28.905521    
:
:
:     CGMAT cycle number =     21
:
: function value    28.902020    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.03450930E-02
: Gamma decreased to   4.84479815E-02
:
:
: fvalues    0.0000000       28.902020       28.898426       28.902020    
:
:
:     CGMAT cycle number =     22
:
: function value    28.898426    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.84479815E-02
: Gamma decreased to   4.67233360E-02
:
:
: fvalues    0.0000000       28.898426       28.894768       28.898426    
:
:
:     CGMAT cycle number =     23
:
: function value    28.894768    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.67233360E-02
: Gamma decreased to   4.51554768E-02
:
:
: fvalues    0.0000000       28.894768       28.891022       28.894768    
:
:
:     CGMAT cycle number =     24
:
: function value    28.891022    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.51554768E-02
: Not converging with gamma equal   4.51554768E-02
: Trying gamma equal   5.26384413E-02
: Gamma decreased to   5.11418469E-02
:
:
: fvalues    0.0000000       28.891022       28.887703       28.891022    
:
:
:     CGMAT cycle number =     25
:
: function value    28.887703    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.11418469E-02
: Gamma decreased to   4.97813076E-02
:
:
: fvalues    0.0000000       28.887703       28.884359       28.887703    
:
:
:     CGMAT cycle number =     26
:
: function value    28.884359    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.97813076E-02
: Gamma decreased to   4.85444553E-02
:
:
: fvalues    0.0000000       28.884359       28.880930       28.884359    
:
:
:     CGMAT cycle number =     27
:
: function value    28.880930    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.85444553E-02
: Gamma decreased to   4.74200435E-02
:
:
: fvalues    0.0000000       28.880930       28.877552       28.880930    
:
:
:     CGMAT cycle number =     28
:
: function value    28.877552    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.74200435E-02
: Gamma decreased to   4.63978499E-02
:
:
: fvalues    0.0000000       28.877552       28.874088       28.877552    
:
:
:     CGMAT cycle number =     29
:
: function value    28.874088    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.63978499E-02
: Not converging with gamma equal   4.63978499E-02
: Trying gamma equal   5.12764975E-02
: Gamma decreased to   5.03007695E-02
:
:
: fvalues    0.0000000       28.874088       28.870937       28.874088    
:
:
:     CGMAT cycle number =     30
:
: function value    28.870937    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   5.03007695E-02
: Gamma decreased to   4.94137406E-02
:
:
: fvalues    0.0000000       28.870937       28.867744       28.870937    
:
:
:     CGMAT cycle number =     31
:
: function value    28.867744    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.94137406E-02
: Gamma decreased to   4.86073531E-02
:
:
: fvalues    0.0000000       28.867744       28.864532       28.867744    
:
:
:     CGMAT cycle number =     32
:
: function value    28.864532    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.86073531E-02
: Gamma decreased to   4.78742719E-02
:
:
: fvalues    0.0000000       28.864532       28.861330       28.864532    
:
:
:     CGMAT cycle number =     33
:
: function value    28.861330    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.78742719E-02
: Gamma decreased to   4.72078361E-02
:
:
: fvalues    0.0000000       28.861330       28.858130       28.861330    
:
:
:     CGMAT cycle number =     34
:
: function value    28.858130    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.72078361E-02
: Not converging with gamma equal   4.72078361E-02
: Trying gamma equal   5.03885560E-02
: Gamma decreased to   4.97524105E-02
:
:
: fvalues    0.0000000       28.858130       28.855083       28.858130    
:
:
:     CGMAT cycle number =     35
:
: function value    28.855083    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.97524105E-02
: Gamma decreased to   4.91740964E-02
:
:
: fvalues    0.0000000       28.855083       28.852051       28.855083    
:
:
:     CGMAT cycle number =     36
:
: function value    28.852051    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.91740964E-02
: Gamma decreased to   4.86483574E-02
:
:
: fvalues    0.0000000       28.852051       28.849003       28.852051    
:
:
:     CGMAT cycle number =     37
:
: function value    28.849003    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.86483574E-02
: Gamma decreased to   4.81704138E-02
:
:
: fvalues    0.0000000       28.849003       28.845972       28.849003    
:
:
:     CGMAT cycle number =     38
:
: function value    28.845972    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.81704138E-02
: Not converging with gamma equal   4.81704138E-02
: Trying gamma equal   5.04515134E-02
: Gamma decreased to   4.99952920E-02
:
:
: fvalues    0.0000000       28.845972       28.843063       28.845972    
:
:
:     CGMAT cycle number =     39
:
: function value    28.843063    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:-------------------------------------------------------------------------------
: Trying gamma equal   4.99952920E-02
: Gamma decreased to   4.95805480E-02
:
:
: fvalues    0.0000000       28.843063       28.840176       28.843063    
:
:
:     CGMAT cycle number =     40
:
: function value    28.840176    
:
:-------------------------------------------------------------------------------
:             Restraint type              N restraints   Rms Delta   Av(Sigma)
:Bond distances: refined atoms                    26     0.007     0.020
:Bond distances: others                           10     0.000     0.020
:Bond angles  : refined atoms                     40     2.740     3.000
:Bond angles  : others                            24     0.651     3.000
:Chiral centres: refined atoms                     4     0.024     0.200
:Planar groups: refined atoms                     14     0.000     0.020
:Planar groups: others                             6     0.000     0.020
:VDW repulsions.others                             2     0.081     0.200
:VDW; torsion: refined_atoms                      14     0.225     0.200
:VDW; torsion.others                              12     0.077     0.200
:-------------------------------------------------------------------------------
: Trying gamma equal   4.95805480E-02
: Gamma decreased to   4.92035076E-02
:
:
: fvalues    0.0000000       28.840176       28.837288       28.840176    
: chir_max =  4.13386822E-02
: rms =  0.35088748    
: angle =  0.91783828    
:  Time in seconds: CPU =         0.50
:             Elapsed =           0.00
:
:    ****           Things for loggraph, R factor and others vs cycle            ****
:
:
:$TABLE: Rfactor analysis, stats vs cycle  :
:$GRAPHS: vs cycle :N:1,2,3:
::FOM vs cycle :N:1,4:
::-LL vs cycle :N:1,5:
::-LLfree vs cycle :N:1,6:
::Geometry vs cycle:N:1,7,8,9,10,11:
:$$
:    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
:$$
:       0   0.0      0.0      0.0             0.       0.0   0.0304  1.521   4.292  1.431   0.186
:       1   0.0      0.0      0.0             0.       0.0   0.0097  0.483   3.122  1.041   0.030
:       2   0.0      0.0      0.0             0.       0.0   0.0072  0.358   3.050  1.017   0.030
:       3   0.0      0.0      0.0             0.       0.0   0.0071  0.356   3.020  1.007   0.032
:       4   0.0      0.0      0.0             0.       0.0   0.0071  0.356   2.995  0.998   0.033
:       5   0.0      0.0      0.0             0.       0.0   0.0071  0.355   2.985  0.995   0.032
:       6   0.0      0.0      0.0             0.       0.0   0.0071  0.355   2.981  0.994   0.032
:       7   0.0      0.0      0.0             0.       0.0   0.0071  0.355   2.976  0.992   0.032
:       8   0.0      0.0      0.0             0.       0.0   0.0071  0.355   2.971  0.990   0.032
:       9   0.0      0.0      0.0             0.       0.0   0.0071  0.355   2.967  0.989   0.032
:      10   0.0      0.0      0.0             0.       0.0   0.0071  0.355   2.962  0.987   0.032
:      11   0.0      0.0      0.0             0.       0.0   0.0071  0.355   2.957  0.986   0.032
:      12   0.0      0.0      0.0             0.       0.0   0.0071  0.354   2.951  0.984   0.032
:      13   0.0      0.0      0.0             0.       0.0   0.0071  0.354   2.946  0.982   0.032
:      14   0.0      0.0      0.0             0.       0.0   0.0071  0.354   2.941  0.980   0.031
:      15   0.0      0.0      0.0             0.       0.0   0.0071  0.354   2.935  0.978   0.031
:      16   0.0      0.0      0.0             0.       0.0   0.0071  0.354   2.930  0.977   0.031
:      17   0.0      0.0      0.0             0.       0.0   0.0071  0.354   2.926  0.975   0.031
:      18   0.0      0.0      0.0             0.       0.0   0.0071  0.354   2.921  0.974   0.031
:      19   0.0      0.0      0.0             0.       0.0   0.0071  0.354   2.917  0.972   0.031
:      20   0.0      0.0      0.0             0.       0.0   0.0071  0.353   2.912  0.971   0.030
:      21   0.0      0.0      0.0             0.       0.0   0.0071  0.353   2.908  0.969   0.030
:      22   0.0      0.0      0.0             0.       0.0   0.0071  0.353   2.903  0.968   0.030
:      23   0.0      0.0      0.0             0.       0.0   0.0071  0.353   2.899  0.966   0.030
:      24   0.0      0.0      0.0             0.       0.0   0.0071  0.353   2.895  0.965   0.030
:      25   0.0      0.0      0.0             0.       0.0   0.0071  0.353   2.891  0.964   0.030
:      26   0.0      0.0      0.0             0.       0.0   0.0071  0.353   2.888  0.963   0.030
:      27   0.0      0.0      0.0             0.       0.0   0.0071  0.353   2.884  0.961   0.029
:      28   0.0      0.0      0.0             0.       0.0   0.0071  0.353   2.880  0.960   0.029
:      29   0.0      0.0      0.0             0.       0.0   0.0071  0.353   2.877  0.959   0.029
:      30   0.0      0.0      0.0             0.       0.0   0.0071  0.353   2.873  0.958   0.029
:      31   0.0      0.0      0.0             0.       0.0   0.0071  0.353   2.870  0.957   0.029
:      32   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.867  0.956   0.029
:      33   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.864  0.955   0.029
:      34   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.861  0.954   0.029
:      35   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.858  0.953   0.029
:      36   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.855  0.952   0.028
:      37   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.852  0.951   0.028
:      38   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.849  0.950   0.028
:      39   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.846  0.949   0.028
:      40   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.844  0.948   0.028
:      41   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.842  0.947   0.028
:      42   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.841  0.947   0.028
:      43   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.839  0.946   0.028
:      44   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.837  0.946   0.028
:      45   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.835  0.945   0.028
:      46   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.833  0.944   0.028
:      47   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.831  0.944   0.028
:      48   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.829  0.943   0.028
:      49   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.828  0.943   0.028
:      50   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.826  0.942   0.028
:      51   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.824  0.941   0.028
:      52   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.822  0.941   0.027
:      53   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.820  0.940   0.027
:      54   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.818  0.939   0.027
:      55   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.817  0.939   0.027
:      56   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.815  0.938   0.027
:      57   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.813  0.938   0.027
:      58   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.812  0.937   0.027
:      59   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.810  0.937   0.027
:      60   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.808  0.936   0.027
:      61   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.807  0.936   0.027
:      62   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.805  0.935   0.027
:      63   0.0      0.0      0.0             0.       0.0   0.0070  0.352   2.804  0.935   0.027
:      64   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.802  0.934   0.027
:      65   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.801  0.934   0.027
:      66   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.799  0.933   0.027
:      67   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.798  0.933   0.027
:      68   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.796  0.932   0.027
:      69   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.795  0.932   0.027
:      70   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.794  0.931   0.027
:      71   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.792  0.931   0.026
:      72   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.791  0.930   0.026
:      73   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.790  0.930   0.026
:      74   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.789  0.930   0.026
:      75   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.787  0.929   0.026
:      76   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.786  0.929   0.026
:      77   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.785  0.928   0.026
:      78   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.784  0.928   0.026
:      79   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.783  0.928   0.026
:      80   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.781  0.927   0.026
:      81   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.780  0.927   0.026
:      82   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.779  0.926   0.026
:      83   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.779  0.926   0.026
:      84   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.778  0.926   0.026
:      85   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.777  0.926   0.026
:      86   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.776  0.925   0.026
:      87   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.775  0.925   0.026
:      88   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.775  0.925   0.026
:      89   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.774  0.925   0.026
:      90   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.773  0.924   0.026
:      91   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.772  0.924   0.026
:      92   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.772  0.924   0.026
:      93   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.771  0.924   0.026
:      94   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.770  0.923   0.026
:      95   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.769  0.923   0.026
:      96   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.769  0.923   0.026
:      97   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.768  0.923   0.026
:      98   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.767  0.922   0.026
:      99   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.766  0.922   0.026
:     100   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.765  0.922   0.026
:     101   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.765  0.922   0.026
:     102   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.764  0.921   0.025
:     103   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.763  0.921   0.025
:     104   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.763  0.921   0.025
:     105   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.762  0.921   0.025
:     106   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.761  0.920   0.025
:     107   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.761  0.920   0.025
:     108   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.760  0.920   0.025
:     109   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.759  0.920   0.025
:     110   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.759  0.920   0.025
:     111   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.758  0.919   0.025
:     112   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.757  0.919   0.025
:     113   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.757  0.919   0.025
:     114   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.756  0.919   0.025
:     115   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.756  0.919   0.025
:     116   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.755  0.918   0.025
:     117   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.755  0.918   0.025
:     118   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.754  0.918   0.025
:     119   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.754  0.918   0.025
:     120   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.753  0.918   0.025
:     121   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.753  0.918   0.025
:     122   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.752  0.917   0.025
:     123   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.752  0.917   0.025
:     124   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.751  0.917   0.025
:     125   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.751  0.917   0.025
:     126   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.751  0.917   0.025
:     127   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.750  0.917   0.025
:     128   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.750  0.917   0.025
:     129   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.750  0.917   0.025
:     130   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.749  0.916   0.025
:     131   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.749  0.916   0.025
:     132   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.748  0.916   0.025
:     133   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.748  0.916   0.025
:     134   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.748  0.916   0.025
:     135   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.747  0.916   0.025
:     136   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.747  0.916   0.025
:     137   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.747  0.916   0.025
:     138   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.746  0.915   0.025
:     139   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.746  0.915   0.025
:     140   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.746  0.915   0.025
:     141   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.745  0.915   0.025
:     142   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.745  0.915   0.025
:     143   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.744  0.915   0.025
:     144   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.744  0.915   0.025
:     145   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.744  0.915   0.025
:     146   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.744  0.915   0.025
:     147   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.743  0.914   0.025
:     148   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.743  0.914   0.025
:     149   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.743  0.914   0.024
:     150   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.742  0.914   0.024
:     151   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.742  0.914   0.024
:     152   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.742  0.914   0.024
:     153   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.741  0.914   0.024
:     154   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.741  0.914   0.024
:     155   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.741  0.914   0.024
:     156   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.741  0.914   0.024
:     157   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.740  0.913   0.024
:     158   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.740  0.913   0.024
:     159   0.0      0.0      0.0             0.       0.0   0.0070  0.351   2.740  0.913   0.024
: $$
: $TEXT:Result: $$ Final results $$
: $$
: Harvest: NO PNAME_KEYWRD given - no deposit file created
:
: Refmac_5.8.0135:  End of Refmac_5.8.0135  
:Times: User:       4.8s System:    0.2s Elapsed:     0:05  
:
: : INFO:: libcheck-minimal? is #f PASS: Get monomer test Entered testcase - Set Bond thickness PASS: Set Bond thickness Entered testcase - Delete all-molecule Hydrogens here 1 PASS: Delete all-molecule Hydrogens Entered testcase - Non-Autoloads PASS: Non-Autoloads Entered testcase - Move and Refine Ligand test PASS: Move and Refine Ligand test Entered testcase - Many Molecules - Ligand Fitting Fitting NPO gave these results: # PASS: Many Molecules - Ligand Fitting Entered testcase - flip residue (around eigen vectors) distance: 4.05825923997285 distance d2: 4.95113364632015e-7 PASS: flip residue (around eigen vectors) Entered testcase - Test dipole info:: dipole components (-2.21999993920326 4.44089209850063e-16 0.0) PASS: Test dipole Entered testcase - Reading new dictionary restraints replaces PASS: Reading new dictionary restraints replaces Entered testcase - Pyrogen Runs OK? PASS: Pyrogen Runs OK? Entered testcase - pyrogen dictionary does not make double-quoted atom names PASS: pyrogen dictionary does not make double-quoted atom names Ended 03-ligand.scm Running 04-cootaneer.scm ... Entered testcase - Assignment of new PIR sequence overwrites old assignment debug seq: ("A" . "ACDEFGHIKLMNPQ") PASS: Assignment of new PIR sequence overwrites old assignment Entered testcase - Cootaneer Beta Strand Cootaneering: imol 131 chain-id "B" resno 60 inscode "" at-name " CA " alt-conf "" PASS: Cootaneer Beta Strand Ended 04-cootaneer.scm Running 05-rna-ghosts.scm ... Entered testcase - RNA NCS Ghosts There are 8 residues in chain "A" There are 8 residues in chain "B" PASS: RNA NCS Ghosts Ended 05-rna-ghosts.scm Running 06-ssm.scm ... Entered testcase - SSM - Frank von Delft's Example PASS: SSM - Frank von Delft's Example Entered testcase - SSM - Alice Dawson's Example 0 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 2 "/lmb/home/pemsley/data/greg-data/ins-code-fragment-pre.pdb" 3 "/lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz FWT PHWT" 4 "/lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz FWT PHWT" 5 "/lmb/home/pemsley/data/greg-data/3hfl_sigmaa.mtz 2FOFCWT PH2FOFCWT" 6 "test-3hfl.map" 7 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 8 "mainchain" 9 "/lmb/home/pemsley/data/greg-data/tutorial-add-terminal-1-test.pdb" 10 "atom selection from tutorial-add-terminal-1-test.pdb" 11 "/lmb/home/pemsley/data/greg-data/frag-2wot.pdb" 12 "sphere selection from tutorial-modern.pdb" 14 "/lmb/home/pemsley/data/greg-data/rotamer-test-fragment.pdb" 15 "/lmb/home/pemsley/data/greg-data/res098.pdb" 16 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 17 "/lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz FWT PHWT" 18 "/lmb/home/pemsley/data/greg-data/pdb3knw.ent" 19 "/lmb/home/pemsley/data/greg-data/pdb1py3.ent" 22 "/lmb/home/pemsley/data/greg-data/alt-conf-pepflip-test.pdb" 23 "/lmb/home/pemsley/data/greg-data/tutorial-modern-cis-pep-12A_refmac0.pdb" 24 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 25 "/lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz FWT PHWT" 26 "/lmb/home/pemsley/data/greg-data/tutorial-add-terminal-1-test.pdb" 27 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 28 "/lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz FWT PHWT" 29 "/lmb/home/pemsley/data/greg-data/alt-conf-waters.pdb" 30 "/lmb/home/pemsley/data/greg-data/backrub-fragment.pdb" 31 "Copy_of_/lmb/home/pemsley/data/greg-data/backrub-fragment.pdb" 32 "/lmb/home/pemsley/data/greg-data/coords-B3A.pdb" 33 "/lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz /RNASE3GMP/COMPLEX/FWT /RNASE3GMP/COMPLEX/PHWT" 34 "/lmb/home/pemsley/data/greg-data/test-TER-OXT.pdb" 35 "/lmb/home/pemsley/data/greg-data/val.pdb" 36 "/lmb/home/pemsley/data/greg-data/2yie-frag.pdb" 37 "/lmb/home/pemsley/data/greg-data/4f8g.pdb" 38 "/lmb/home/pemsley/data/greg-data/4f8g.pdb" 39 "/lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz FWT PHWT" 40 "/lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz FWT PHWT" 41 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 42 "Generic Masked Map" 43 "difference-map" 46 "/lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz FWT PHWT" 47 "/lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz FWT PHWT" 48 "averaged-map" 49 "difference-map" 50 "/lmb/home/pemsley/data/greg-data/multi-carbo-coot-2.pdb" 51 "/lmb/home/pemsley/data/greg-data/pdb2qc1-sans-cho.pdb" 52 "/lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz FWT PHWT" 53 "/lmb/home/pemsley/data/greg-data/monomer-VAL.pdb" 54 "/lmb/home/pemsley/data/greg-data/3ins-6B-3.0-no-peptide-D.pdb" 55 "atom selection from tutorial-modern.pdb" 56 "/lmb/home/pemsley/data/greg-data/monomer-ACT.pdb" 57 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 58 "Copy_of_/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 59 "atom selection from tutorial-modern.pdb" 60 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 61 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 62 "/lmb/home/pemsley/data/greg-data/rnase-A-needs-an-insertion.pdb" 63 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 64 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 65 "/lmb/home/pemsley/data/greg-data/pdb3hfl.ent" 66 "/lmb/home/pemsley/data/greg-data/3hfl_sigmaa.mtz 2FOFCWT PH2FOFCWT" 67 "Ideal-A-form-RNA" 68 "Ideal-A-form-RNA" 69 "Ideal-A-form-DNA" 70 "Ideal-A-form-DNA" 71 "Copy_of_/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 72 "/lmb/home/pemsley/data/greg-data/some-waters-with-ter.pdb" 73 "/lmb/home/pemsley/data/greg-data/tm+some-waters.pdb" 74 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 75 "/lmb/home/pemsley/data/greg-data/water-test-no-cell.pdb" 76 "/lmb/home/pemsley/data/greg-data/pathological-water-test.pdb" 77 "Copy_of_/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 78 "/lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz FWT PHWT" 79 "Copy_of_/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 80 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 81 "/lmb/home/pemsley/data/greg-data/pdb1hvv.ent" 82 "/lmb/home/pemsley/data/greg-data/monomer-ACT.pdb" 83 "/lmb/home/pemsley/data/greg-data/monomer-NPO.pdb" 84 "SymOp_-X,-X+Y,-Z+1/3_Copy_of_81" 85 "Copy_of_/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 86 "Copy_of_/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 87 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 88 "/lmb/home/pemsley/data/greg-data/pdb1py3.ent" 89 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 90 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 91 "/lmb/home/pemsley/data/greg-data/2goz-manip.pdb" 92 "/lmb/home/pemsley/data/greg-data/HOF.RES" 93 "/lmb/home/pemsley/data/greg-data/hollander.ins" 96 "/lmb/home/pemsley/data/greg-data/insulin.fcf Diff-SigmaA" 97 "atom selection from insulin.res" 98 "atom selection from insulin.res" 100 "/lmb/home/pemsley/data/greg-data/horma-p21.res" 101 "new-horma.ins" 102 "/lmb/home/pemsley/data/greg-data/crash.hat" 103 "coot-ccp4/monomer-3GP.pdb" 104 "/lmb/home/pemsley/data/greg-data/monomer-3GP.pdb" 105 "/lmb/home/pemsley/data/greg-data/test-LIG.pdb" 106 "/lmb/home/pemsley/data/greg-data/test-LIG.pdb" 107 "/lmb/home/pemsley/data/greg-data/monomer-NPO.pdb" 108 "Copy_of_/lmb/home/pemsley/data/greg-data/monomer-NPO.pdb" 109 "Copy_of_/lmb/home/pemsley/data/greg-data/monomer-NPO.pdb" 110 "Copy_of_/lmb/home/pemsley/data/greg-data/monomer-NPO.pdb" 111 "Copy_of_/lmb/home/pemsley/data/greg-data/monomer-NPO.pdb" 112 "Copy_of_/lmb/home/pemsley/data/greg-data/monomer-NPO.pdb" 113 "/lmb/home/pemsley/data/greg-data/pdb43ca-sans-NPO-refmaced.pdb" 114 "/lmb/home/pemsley/data/greg-data/pdb43ca-sans-NPO-refmaced.mtz FWT PHWT" 115 "/lmb/home/pemsley/data/greg-data/pdb43ca-sans-NPO-refmaced.mtz DELFWT PHDELWT" 116 "Masked (by protein)" 117 "Fitted ligand #0-0" 118 "Fitted ligand #1-0" 119 "Fitted ligand #2-0" 120 "Fitted ligand #3-0" 121 "Fitted ligand #4-0" 122 "Fitted ligand #5-0" 123 "Fitted ligand #6-0" 124 "Fitted ligand #7-0" 125 "Fitted ligand #8-0" 126 "Fitted ligand #9-0" 127 "coot-ccp4/monomer-3GP.pdb" 128 "Copy_of_coot-ccp4/monomer-3GP.pdb" 129 "/lmb/home/pemsley/data/greg-data/dipole-residues.pdb" 130 "/lmb/home/pemsley/data/greg-data/tutorial-modern.pdb" 131 "/lmb/home/pemsley/data/greg-data/crashes_on_cootaneering-v2.pdb" 132 "/lmb/home/pemsley/data/greg-data/rnasa-1.8-all_refmac1.mtz FWT PHWT" 133 "Ideal-A-form-RNA" 136 "/lmb/home/pemsley/data/greg-data/1wly.pdb" 137 "/lmb/home/pemsley/data/greg-data/1yb5.pdb" PASS: SSM - Alice Dawson's Example Entered testcase - SSM by atom selection [JED Example] PASS: SSM by atom selection [JED Example] Ended 06-ssm.scm Running 07-ncs.scm ... Entered testcase - NCS maps test PASS: NCS maps test Entered testcase - NCS chains info NCS info: (("A" "B")) PASS: NCS chains info Entered testcase - NCS deviation info PASS: NCS deviation info Entered testcase - NCS Residue Range copy PASS: NCS Residue Range copy Entered testcase - NCS Residue Range edit to all chains result: (#t #t) PASS: NCS Residue Range edit to all chains Entered testcase - Manual NCS ghosts generates correct NCS chain ids NCS ghost chain IDs pre: (("B" "A" "C" "D")) NCS ghost chain IDs post: (("B" "A" "C" "D")) PASS: Manual NCS ghosts generates correct NCS chain ids Entered testcase - NCS maps overwrite existing maps ==== test-name: "Map 153 NCS found from matching Chain B onto Chain A" n-matchers: 2 ==== test-name: "Map 153 NCS found from matching Chain C onto Chain A" n-matchers: 2 ==== test-name: "Map 153 NCS found from matching Chain D onto Chain A" n-matchers: 2 PASS: NCS maps overwrite existing maps Ended 07-ncs.scm Running 08-utils.scm ... Entered testcase - Test key symbols WARNING:: could not find key-sym-code for "missing key" PASS: Test key symbols Entered testcase - Test running a Python function test_val_2 passed test_val_3 passed PASS: Test running a Python function Entered testcase - Internal/External Molecule Numbers match PASS: Internal/External Molecule Numbers match Entered testcase - spacegroup operators to space group conversion PASS: spacegroup operators to space group conversion Ended 08-utils.scm Running 09-internal.scm ... Entered testcase - Test internal functions PASS: Test internal functions Ended 09-internal.scm === greg-tests Summary === # of testcases attempted 121 # of expected passes 121 # of expected failures 0 # of unexpected passes 0 # of unexpected failures 0 # of unresolved testcases 0 # of unsupported testcases 0 # of untested testcases 0 Loading greg-tests/end.grg ... Loaded greg-tests/end.grg === Summary of all tests === # of tools 1 # of testcases attempted 121 # of expected passes 121 # of expected failures 0 # of unexpected passes 0 # of unexpected failures 0 # of unresolved testcases 0 # of unsupported testcases 0 # of untested testcases 0 # of files abandoned 0 ObjectCache: Leaked 0003 refs to ObjectCache: Leaked 0003 refs to test_coot: coot test passed