Report stuck WU -Stretching messages

Author	Message
River~~ Send message Joined: 15 Dec 05 Posts: 761 Credit: 285,578 RAC: 0	Message 7780 - Posted: 28 Dec 2005, 2:15:04 UTC Last modified: 28 Dec 2005, 2:15:45 UTC files from NO_BARCODE_FRAGS_1r69_227_1143_0 $ head stdout.txt [2005-12-27 10:34:52] :: BOINC :: boinc_init() command executed: rosetta_4.80_i686-pc-linux-gnu aa 1r69 _ -abrelax -stringent_relax -more_relax_cycles -relax_score_filter -output_chi_silent -vary_omega -sim_aneal -rand_envpair_res_wt -rand_SS_wt -farlx -ex1 -ex2 -silent -omega_weightt 0.5 -jitter_frag -jitter_variation gauss -max_frags 400 -output_silent_gz -paths frags400.txt -filter1 -100 -filter2 -125 -nstruct 10 [STR OPT]New value for [-paths] frags400.txt. [T/F OPT]Default FALSE value for [-version] [T/F OPT]Default FALSE value for [-score] [T/F OPT]Default FALSE value for [-abinitio] [T/F OPT]Default FALSE value for [-refine] [T/F OPT]Default FALSE value for [-assemble] [T/F OPT]Default FALSE value for [-idealize] [T/F OPT]Default FALSE value for [-relax] $ tail stdout.txt CYCLES::number is 1 x total_residue: 61 initializing full atom coordinates starting score 761.772095 rms 4.30029583 starting full atom minimization CYCLES::number is 1 x total_residue: 183 starting score -100.179977 rms 4.36615562 starting full atom simulated anealing WARNING!!! position and full_coord disagree! 42 23.4110489 46.4861221 42 23.4110489 23.4110489 cat stderr.txt [0x87074eb] [0x871f4bc] [0xffffe420] [0x86b38b0] [0x860c81f] [0x86a4d70] [0x827647c] [0x83caa35] [0x83cc2cf] [0x877e534] [0x8048121] No heartbeat from core client for 31 sec - exiting SIGSEGV: segmentation violationStack trace (11 frames): Exiting... [0x87074eb] [0x871f4bc] [0xffffe420] [0x8785674] [0x879a4c6] [0x879ee8d] [0x879f463] [0x879f8bf] [0x8770365] [0x87700d1] [0x82688f1] [0x8785b7f] [0x8707536] [0x871f4bc] [0xffffe420] [0x86b38b0] [0x860c81f] [0x86a4d70] [0x827647c] [0x83caa35] [0x83cc2cf] [0x877e534] [0x8048121] [0x87074eb] [0x871f4bc] [0xffffe420] [0x879f8bf] [0x8770365] [0x87700d1] [0x8241768] [0x8785b7f] [0x871738f] [0x872049d] [0x87b1cba] ID: 7780 · Rating: 0 · rate: / Reply Quote

River~~ Send message Joined: 15 Dec 05 Posts: 761 Credit: 285,578 RAC: 0	Message 7783 - Posted: 28 Dec 2005, 2:37:14 UTC Last modified: 28 Dec 2005, 2:38:04 UTC files from 1ogw_topology_sample_82099_1 # head stdout.txt [2005-12-27 11:22:40] :: BOINC :: boinc_init() command executed: rosetta_4.80_i686-pc-linux-gnu aa 1ogw _ -abrelax_mode -stringent_relax -more_relax_cycles -relax_score_filter -filter1 -105 -filter2 -145 -output_chi_silent -vary_omega -sim_aneal -rand_envpair_res_wt -rand_SS_wt -farlx -ex1 -ex2 -silent -barcode_from_fragments -barcode_from_fragments_length 10 -ssblocks -barcode_mode 3 -barcode_file 1ogw.top7_lowenergy.cst -jitter_frag -jitter_variation gauss -output_silent_gz -nstruct 10 [STR OPT]Default value for [-paths] paths.txt. -------------------------------------------- WARNING:: paths.txt file not found!! Setting all paths to ./ Using default fragment file names: aa***03_05.200_v1_3 aa***03_05.200_v1_3 -------------------------------------------- # tail stdout.txt 2 8.447 -7.587 5.320 5.209 4.657 4140 3 -17.617 -17.618 5.213 5.213 4.657 4276 standard trials: 4000 accepts: 345 %: 8.625 smooth trials: 8000 accepts: 301 %: 3.7625 ----------------------------------------------------- ----------------------------------------------------- CYCLES::number is 1 x total_residue: 76 initializing full atom coordinates starting score 3162.4751 rms 5.2127409 starting full atom minimization # cat stderr.txt No heartbeat from core client for 31 sec - exiting [0x87074eb] [0x871f4bc] [0xffffe420] [0x86b38b0] [0x860c81f] [0x86a4e17] [0x8276aae] [0x83caa35] [0x83cc2cf] [0x877e534] [0x8048121] No heartbeat from core client for 31 sec - exiting SIGSEGV: segmentation violationStack trace (11 frames): Exiting... No heartbeat from core client for 31 sec - exiting SIGSEGV: segmentation violation[0x87074eb] [0x871f4bc] [0xffffe420] [0x86fed46] [0x8657ec9] [0x8659ab1] [0x865df17] [0x860c8d4] [0x86a4d70] [0x8276e3f] [0x83caa35] [0x83cc2cf] [0x877e534] [0x8048121] No heartbeat from core client for 31 sec - exiting SIGSEGV: segmentation violationStack trace (14 frames): Exiting... [0x87074eb] [0x871f4bc] [0xffffe420] [0x85ef588] [0x85f843c] [0x860d529] [0x860df34] [0x840c3fe] [0x86a48c9] [0x85b1bbf] [0x85b36ec] [0x85b45f4] [0x83ca2af] [0x83cc2cf] [0x877e534] [0x8048121] No heartbeat from core client for 31 sec - exiting SIGSEGV: segmentation violationStack trace (16 frames): Exiting... [0x87074eb] [0x871f4bc] [0xffffe420] [0x85ef588] [0x85f843c] [0x860d529] [0x860df34] [0x840c3fe] [0x86a5c86] [0x85b2d33] [0x85b45f4] [0x83ca2af] [0x83cc2cf] [0x877e534] [0x8048121] No heartbeat from core client for 31 sec - exiting SIGSEGV: segmentation violationStack trace (15 frames): Exiting... [0x87074eb] [0x871f4bc] [0xffffe420] [0x85ef588] [0x85f843c] [0x860d529] [0x860df34] [0x840c3fe] [0x86a5ebf] [0x85b1bf0] [0x85b36ec] [0x85b45f4] [0x83ca2af] [0x83cc2cf] [0x877e534] [0x8048121] No heartbeat from core client for 31 sec - exiting SIGSEGV: segmentation violationStack trace (16 frames): Exiting... [0x87074eb] [0x871f4bc] [0xffffe420] [0x879f8bf] [0x8770365] [0x87700d1] [0x8240bdf] [0x8785b7f] [0x871738f] [0x872049d] [0x87b1cba] [0x87074eb] [0x871f4bc] [0xffffe420] [0x848b425] [0x8495c13] [0x8499052] [0x82b3901] [0x82b3d6f] [0x85b2c76] [0x85b45f4] [0x83ca2af] [0x83cc2cf] [0x877e534] [0x8048121] ID: 7783 · Rating: 0 · rate: / Reply Quote

River~~ Send message Joined: 15 Dec 05 Posts: 761 Credit: 285,578 RAC: 0	Message 7814 - Posted: 28 Dec 2005, 12:46:21 UTC Last modified: 28 Dec 2005, 13:01:44 UTC INCREASE_CYCLES_10_1hz6_226_241 got stuck for 27 hours at 1%, linux box, clock still running, still 99%+ in top. So we are still seeing the other kind of stuck WU. I have suspended this one, not aborted, as it has already been somewhere alse first. Will abort when advised that files removed from server. top of stdout.txt = [2005-12-27 09:07:52] :: BOINC :: boinc_init() command executed: projects/boinc.bakerlab.org_rosetta/rosetta_4.81_windows_intelx86.exe aa 1hz6 A -increase_cycles 10 -abrelax -stringent_relax -more_relax_cycles -relax_score_filter -output_chi_silent -vary_omega -sim_aneal -rand_envpair_res_wt -rand_SS_wt -farlx -ex1 -ex2 -silent -barcode_from_fragments -barcode_from_fragments_length 10 -ssblocks -barcode_mode 3 -omega_weight 0.5 -jitter_frag -jitter_variation gauss -max_frags 400 -output_silent_gz -paths frags400.txt -filter1 -105 -filter2 -135 -nstruct 10 [STR OPT]New value for [-paths] frags400.txt. [T/F OPT]Default FALSE value for [-unix_paths] [T/F OPT]Default FALSE value for [-version] [T/F OPT]Default FALSE value for [-score] [T/F OPT]Default FALSE value for [-abinitio] [T/F OPT]Default FALSE value for [-refine] [T/F OPT]Default FALSE value for [-assemble] [T/F OPT]Default FALSE value for [-idealize] [T/F OPT]Default FALSE value for [-relax] [T/F OPT]Default FALSE value for [-abrelax_mode] [T/F OPT]New TRUE value for [-abrelax] [T/F OPT]New TRUE value for [-sim_aneal] [T/F OPT]Default FALSE value for [-cenrlx] [T/F OPT]Default FALSE value for [-force_expand] [T/F OPT]Default FALSE value for [-minimize] Rosetta mode: abrelax [T/F OPT]Default FALSE value for [-chain] [T/F OPT]Default FALSE value for [-protein] [T/F OPT]Default FALSE value for [-series] series_code = aa :: protein_name is 1hz6:: chain_id is A. [INT OPT]New value for [-nstruct] 10 end of stdout at time task suspended: RSD_WT: 0.63792 RSD_WT: 1.13609 RSD_WT: 1.13059 RSD_WT: 0.810718 RSD_WT: 0.834159 [T/F OPT]New TRUE value for [-rand_SS_wt] [T/F OPT]Default FALSE value for [-random_parallel_antiparallel] SS_WT: 1.20000005 1.01063502 1.14243269 0.590250015 [T/F OPT]Default FALSE value for [-rand_cst_res_wt] [T/F OPT]Default FALSE value for [-random_frag] starting fragment insertions... Size: 9 NUMBER OF FRAGS FOR POS: 1 25 Size: 9 NUMBER OF FRAGS FOR POS: 2 25 Size: 9 NUMBER OF FRAGS FOR POS: 3 25 Size: 9 NUMBER OF FRAGS FOR POS: 4 25 Size: 9 NUMBER OF FRAGS FOR POS: 5 25 Size: 9 NUMBER OF FRAGS FOR POS: 6 25 Size: 9 NUMBER OF FRAGS FOR POS: 7 25 Size: 9 NUMBER OF FRAGS FOR POS: 8 25 Size: 9 NUMBER OF FRAGS FOR POS: 9 25 Size: 9 NUMBER OF FRAGS FOR POS: 10 25 Size: 9 NUMBER OF FRAGS FOR POS: 11 25 Size: 9 NUMBER OF FRAGS FOR POS: 12 25 Size: 9 NUMBER OF FRAGS FOR POS: 13 25 Size: 9 NUMBER OF FRAGS FOR POS: 14 25 Size: 9 NUMBER OF FRAGS FOR POS: 15 25 Size: 9 NUMBER OF FRAGS FOR POS: 16 25 Size: 9 NUMBER OF FRAGS FOR POS: 17 25 Size: 9 NUMBER OF FRAGS FOR POS: 18 25 Size: 9 NUMBER OF FRAGS FOR POS: 19 25 Size: 9 NUMBER OF FRAGS FOR POS: 20 25 Size: 9 NUMBER OF FRAGS FOR POS: 21 25 Size: 9 NUMBER OF FRAGS FOR POS: 22 18 Size: 9 NUMBER OF FRAGS FOR POS: 23 18 Size: 9 NUMBER OF FRAGS FOR POS: 24 25 Size: 9 NUMBER OF FRAGS FOR POS: 25 25 Size: 9 NUMBER OF FRAGS FOR POS: 26 25 Size: 9 NUMBER OF FRAGS FOR POS: 27 25 Size: 9 NUMBER OF FRAGS FOR POS: 28 25 Size: 9 NUMBER OF FRAGS FOR POS: 29 24 Size: 9 NUMBER OF FRAGS FOR POS: 30 15 Size: 9 NUMBER OF FRAGS FOR POS: 31 25 Size: 9 NUMBER OF FRAGS FOR POS: 32 25 Size: 9 NUMBER OF FRAGS FOR POS: 33 18 Size: 9 NUMBER OF FRAGS FOR POS: 34 20 Size: 9 NUMBER OF FRAGS FOR POS: 35 23 Size: 9 NUMBER OF FRAGS FOR POS: 36 25 Size: 9 NUMBER OF FRAGS FOR POS: 37 25 Size: 9 NUMBER OF FRAGS FOR POS: 38 25 Size: 9 NUMBER OF FRAGS FOR POS: 39 25 Size: 9 NUMBER OF FRAGS FOR POS: 40 25 Size: 9 NUMBER OF FRAGS FOR POS: 41 25 Size: 9 NUMBER OF FRAGS FOR POS: 42 25 Size: 9 NUMBER OF FRAGS FOR POS: 43 25 Size: 9 NUMBER OF FRAGS FOR POS: 44 25 Size: 9 NUMBER OF FRAGS FOR POS: 45 25 Size: 9 NUMBER OF FRAGS FOR POS: 46 25 Size: 9 NUMBER OF FRAGS FOR POS: 47 25 Size: 9 NUMBER OF FRAGS FOR POS: 48 25 Size: 9 NUMBER OF FRAGS FOR POS: 49 25 Size: 9 NUMBER OF FRAGS FOR POS: 50 25 Size: 9 NUMBER OF FRAGS FOR POS: 51 25 Size: 9 NUMBER OF FRAGS FOR POS: 52 25 Size: 9 NUMBER OF FRAGS FOR POS: 53 25 Size: 3 NUMBER OF FRAGS FOR POS: 1 200 Size: 3 NUMBER OF FRAGS FOR POS: 2 200 Size: 3 NUMBER OF FRAGS FOR POS: 3 200 Size: 3 NUMBER OF FRAGS FOR POS: 4 200 Size: 3 NUMBER OF FRAGS FOR POS: 5 200 Size: 3 NUMBER OF FRAGS FOR POS: 6 200 Size: 3 NUMBER OF FRAGS FOR POS: 7 200 Size: 3 NUMBER OF FRAGS FOR POS: 8 200 Size: 3 NUMBER OF FRAGS FOR POS: 9 200 Size: 3 NUMBER OF FRAGS FOR POS: 10 200 Size: 3 NUMBER OF FRAGS FOR POS: 11 200 Size: 3 NUMBER OF FRAGS FOR POS: 12 200 Size: 3 NUMBER OF FRAGS FOR POS: 13 200 Size: 3 NUMBER OF FRAGS FOR POS: 14 200 Size: 3 NUMBER OF FRAGS FOR POS: 15 200 Size: 3 NUMBER OF FRAGS FOR POS: 16 200 Size: 3 NUMBER OF FRAGS FOR POS: 17 200 Size: 3 NUMBER OF FRAGS FOR POS: 18 200 Size: 3 NUMBER OF FRAGS FOR POS: 19 200 Size: 3 NUMBER OF FRAGS FOR POS: 20 200 Size: 3 NUMBER OF FRAGS FOR POS: 21 136 Size: 3 NUMBER OF FRAGS FOR POS: 22 83 Size: 3 NUMBER OF FRAGS FOR POS: 23 53 Size: 3 NUMBER OF FRAGS FOR POS: 24 200 Size: 3 NUMBER OF FRAGS FOR POS: 25 200 Size: 3 NUMBER OF FRAGS FOR POS: 26 200 Size: 3 NUMBER OF FRAGS FOR POS: 27 200 Size: 3 NUMBER OF FRAGS FOR POS: 28 200 Size: 3 NUMBER OF FRAGS FOR POS: 29 200 Size: 3 NUMBER OF FRAGS FOR POS: 30 200 Size: 3 NUMBER OF FRAGS FOR POS: 31 200 Size: 3 NUMBER OF FRAGS FOR POS: 32 200 Size: 3 NUMBER OF FRAGS FOR POS: 33 200 Size: 3 NUMBER OF FRAGS FOR POS: 34 79 Size: 3 NUMBER OF FRAGS FOR POS: 35 107 Size: 3 NUMBER OF FRAGS FOR POS: 36 67 Size: 3 NUMBER OF FRAGS FOR POS: 37 200 Size: 3 NUMBER OF FRAGS FOR POS: 38 200 Size: 3 NUMBER OF FRAGS FOR POS: 39 200 Size: 3 NUMBER OF FRAGS FOR POS: 40 200 Size: 3 NUMBER OF FRAGS FOR POS: 41 200 Size: 3 NUMBER OF FRAGS FOR POS: 42 200 Size: 3 NUMBER OF FRAGS FOR POS: 43 200 Size: 3 NUMBER OF FRAGS FOR POS: 44 200 Size: 3 NUMBER OF FRAGS FOR POS: 45 200 Size: 3 NUMBER OF FRAGS FOR POS: 46 200 Size: 3 NUMBER OF FRAGS FOR POS: 47 200 Size: 3 NUMBER OF FRAGS FOR POS: 48 200 Size: 3 NUMBER OF FRAGS FOR POS: 49 200 Size: 3 NUMBER OF FRAGS FOR POS: 50 200 Size: 3 NUMBER OF FRAGS FOR POS: 51 200 Size: 3 NUMBER OF FRAGS FOR POS: 52 200 Size: 3 NUMBER OF FRAGS FOR POS: 53 200 Size: 3 NUMBER OF FRAGS FOR POS: 54 200 Size: 3 NUMBER OF FRAGS FOR POS: 55 200 Size: 3 NUMBER OF FRAGS FOR POS: 56 200 Size: 3 NUMBER OF FRAGS FOR POS: 57 200 Size: 3 NUMBER OF FRAGS FOR POS: 58 200 Size: 3 NUMBER OF FRAGS FOR POS: 59 200 [T/F OPT]New TRUE value for [-jitter_frag] [REAL OPT]Default value for [-jitter_amount] 2 [STR OPT]New value for [-jitter_variation] gauss. score0 done: (best, low) rms 0 0 18.3288956 --------------------------------------------------------- score1 done: (best, low) rms (best,low) 9.49818039 -13.0806456 8.97503281 6.61008596 standard trials: 20000 accepts: 2313 %: 11.565 ----------------------------------------------------- Alternate score2/score5... kk score2 score5 low_score n_low_accept rms rms_min low_rms 0 -12.527 0.661 -12.527 17 6.610 5.042 6.610 stderr.txt empty, 0 bytes. ID: 7814 · Rating: 0 · rate: / Reply Quote

mrwizer Send message Joined: 18 Sep 05 Posts: 23 Credit: 507,085 RAC: 0	Message 7930 - Posted: 29 Dec 2005, 22:49:27 UTC NO_MORE_RELAX_CYCLES_1hz6_224_2007_0 Stuck at 1% for 13 hours now. A sample of the STDOUT.txt file (I have also saved it, if the proj admins or developers need me to email it) _______________________________________________ [2005-12-29 01:15:27] :: BOINC :: boinc_init() command executed: projects/boinc.bakerlab.org_rosetta/rosetta_4.81_windows_intelx86.exe aa 1hz6 A -abrelax -stringent_relax -relax_score_filter -output_chi_silent -vary_omega -sim_aneal -rand_envpair_res_wt -rand_SS_wt -farlx -ex1 -ex2 -silent -barcode_from_fragments -barcode_from_fragments_length 10 -ssblocks -barcode_mode 3 -omega_weight 0.5 -jitter_frag -jitter_variation gauss -max_frags 400 -output_silent_gz -paths frags400.txt -filter1 -105 -filter2 -135 -nstruct 10 [STR OPT]New value for [-paths] frags400.txt. [T/F OPT]Default FALSE value for [-unix_paths] [T/F OPT]Default FALSE value for [-version] [T/F OPT]Default FALSE value for [-score] [T/F OPT]Default FALSE value for [-abinitio] [T/F OPT]Default FALSE value for [-refine] [T/F OPT]Default FALSE value for [-assemble] [T/F OPT]Default FALSE value for [-idealize] [T/F OPT]Default FALSE value for [-relax] [T/F OPT]Default FALSE value for [-abrelax_mode] [T/F OPT]New TRUE value for [-abrelax] [T/F OPT]New TRUE value for [-sim_aneal] [T/F OPT]Default FALSE value for [-cenrlx] [T/F OPT]Default FALSE value for [-force_expand] [T/F OPT]Default FALSE value for [-minimize] Rosetta mode: abrelax [T/F OPT]Default FALSE value for [-chain] [T/F OPT]Default FALSE value for [-protein] [T/F OPT]Default FALSE value for [-series] series_code = aa :: protein_name is 1hz6:: chain_id is A. [INT OPT]New value for [-nstruct] 10 [T/F OPT]Default FALSE value for [-use_pdbseq] [T/F OPT]Default FALSE value for [-read_all_chains] [T/F OPT]Default FALSE value for [-use_pdb_numbering] [T/F OPT]Default FALSE value for [-fa_input] [T/F OPT]Default FALSE value for [-overwrite] [T/F OPT]Default FALSE value for [-output_pdb_gz] [T/F OPT]New TRUE value for [-output_silent_gz] [T/F OPT]Default FALSE value for [-output_scorefile_gz] [T/F OPT]Default FALSE value for [-termini] [T/F OPT]Default FALSE value for [-Nterminus] [T/F OPT]Default FALSE value for [-Cterminus] [T/F OPT]Default FALSE value for [-use_trie] [T/F OPT]Default FALSE value for [-no_trie] [T/F OPT]Default FALSE value for [-trials_trie] [T/F OPT]Default FALSE value for [-no_trials_trie] [T/F OPT]Default FALSE value for [-read_interaction_graph] [T/F OPT]Default FALSE value for [-write_interaction_graph] [STR OPT]Default value for [-ig_file] . [T/F OPT]Default FALSE value for [-silent_input] [T/F OPT]New TRUE value for [-output_chi_silent] [T/F OPT]Default FALSE value for [-timer] [T/F OPT]Default FALSE value for [-count_attempts] [T/F OPT]Default FALSE value for [-status] [T/F OPT]Default FALSE value for [-ise_movie] [T/F OPT]Default FALSE value for [-output_all] [T/F OPT]Default FALSE value for [-skip_missing_residues] [STR OPT]Default value for [-cst] cst. [STR OPT]Default value for [-dpl] dpl. [STR OPT]Default value for [-resfile] none. [T/F OPT]Default FALSE value for [-auto_resfile] [T/F OPT]Default FALSE value for [-chain_inc] [T/F OPT]Default FALSE value for [-full_filename] [T/F OPT]Default FALSE value for [-map_sequence] [INT OPT]New value for [-max_frags] 400 [T/F OPT]Default FALSE value for [-enable_dna] [T/F OPT]Default FALSE value for [-loops] [T/F OPT]Default FALSE value for [-taboo] [T/F OPT]Default FALSE value for [-multi_chain] [T/F OPT]New TRUE value for [-ex1] [T/F OPT]New TRUE value for [-ex2] [T/F OPT]Default FALSE value for [-ex3] [T/F OPT]Default FALSE value for [-ex4] [T/F OPT]Default FALSE value for [-ex1aro] [T/F OPT]Default FALSE value for [-ex1aro_half] [T/F OPT]Default FALSE value for [-ex2aro_only] [INT OPT]Default value for [-extrachi_cutoff] 18 [T/F OPT]Default FALSE value for [-rot_pert] [T/F OPT]Default FALSE value for [-rot_pert_input] [T/F OPT]Default FALSE value for [-exdb] [T/F OPT]Default FALSE value for [-use_electrostatic_repulsion] [T/F OPT]Default FALSE value for [-explicit_h2o] [T/F OPT]Default FALSE value for [-solvate] [T/F OPT]Default FALSE value for [-try_both_his_tautomers] [T/F OPT]Default FALSE value for [-minimize_rot] [T/F OPT]Default FALSE value for [-read_hetero_h2o] [T/F OPT]Default FALSE value for [-Wint_score_only] [T/F OPT]Default FALSE value for [-Wint_repack_only] [T/F OPT]Default FALSE value for [-ligand] [T/F OPT]Default FALSE value for [-enzyme_design] [T/F OPT]Default FALSE value for [-score_contact_flag] [T/F OPT]Default FALSE value for [-score_contact_weight] [T/F OPT]Default FALSE value for [-score_contact_threshold] [T/F OPT]Default FALSE value for [-scorefxn] default centroid scorefxn: 4 default fullatom scorefxn: 12 [INT OPT]Default value for [-run_level] 0 [T/F OPT]New TRUE value for [-silent] run level: -4 [T/F OPT]Default FALSE value for [-benchmark] [T/F OPT]Default FALSE value for [-debug] [STR OPT]Default value for [-s] none. [STR OPT]Default value for [-l] none. Reading .Rama_smooth_dyn.dat_ss_6.4.gz Reading .phi.theta.36.HS.resmooth.gz Reading .phi.theta.36.SS.resmooth.gz [STR OPT]Default value for [-atom_vdw_set] default. [T/F OPT]Default FALSE value for [-IUPAC] Atom_mode set to all Reading .paircutoffs.gz [T/F OPT]Default FALSE value for [-decoystats] set_decoystats_flag: from,to F F [T/F OPT]Default FALSE value for [-decoyfeatures] BOINC :: [2005-12-29 01:15:28] :: Total iterations: 10 :: mode: abrelax :: nstartnm: 1 :: number_of_output: 10 :: num_decoys: 0 :: percent complete: 0.01 Searching for dat file: .1hz6.dat Searching for dat file: .1hz6.dat WARNING!! .dat file not found! Looking for fasta file: .1hz6A.fasta [T/F OPT]Default FALSE value for [-find_disulf] [T/F OPT]Default FALSE value for [-fix_disulf] Looking for psipred file: .1hz6A.psipred_ss2 Protein type: alpha/beta Fraction beta: 0.617021263 disabling rg filter XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX WARNING: CONSTRAINT FILE NOT FOUND Searched for: .1hz6A.cst Running without distance constraints XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX WARNING: DIPOLAR CONSTRAINT FILE NOT FOUND Searched for: .1hz6A.dpl Dipolar constraints will not be used XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX fragment file: .aa1hz6A03_05.400_v1_3.gz Total Residue 61 frag size: 3 frags/residue: 400 fragment file: .aa1hz6A09_05.400_v1_3.gz Total Residue 61 frag size: 9 frags/residue: 400 generating 1mer library from 3mer library [T/F OPT]New TRUE value for [-ssblocks] 1 0.0149999997 0.430000007 -1.8363593E+00900 2 0.0299999993 0.792500019 0.17749999521 3 0.0175000001 0.792500019 0.18999999821 4 0.0524999984 0.732500017 0.21500000421 5 0.0425000004 0.747500002 2.25586629E+01621 6 0.0225000009 0.839999974 -1.83370777E+01721 7 0.00749999983 0.977500021 0.014999999721 8 0.00249999994 0.980000019 35160310421 9 0.0199999996 0.764999986 0.21500000421 10 0.0399999991 0.234999999 14394196800 11 0.0199999996 0.0399999991 -1.60733267E+01600 12 0.00999999978 0.0149999997 0.97500002400 13 0.057500001 0.197500005 -0.73306000200 14 0.132499993 0.425000012 -4.23690928E+02400 15 0.132499993 0.402500004 638593800 16 0.234999999 0.297500014 0.46750000100 17 0.479999989 0.224999994 2.86595359E+01000 18 0.540000021 0.194999993 0.26175373800 19 0.465000004 0.142499998 0.39250001300 20 0.337500006 0.0649999976 128172.64100 21 0.469999999 0.0125000002 -7.16588273E+02300 22 0.725000024 0.00999999978 0.26499998611 23 0.935000002 0.00249999994 0.062511 24 0.972500026 0 -0.81595522211 25 0.997500002 0.00249999994 -7.96294774E-01611 26 0.897499979 0.00749999983 2.37414636E+03511 27 0.944999993 0.00249999994 2.04763381E+02311 28 0.972500026 0.00249999994 -26.966951411 29 0.959999979 0.00749999983 -2207171.511 30 0.967499971 0.00749999983 1.39577531E+03511 31 0.967499971 0.0125000002 1.#QNAN11 32 0.935000002 0.0175000001 0.047499999411 33 0.959999979 0.00499999989 1893.1519811 34 0.957499981 0.0149999997 2.11673764E+01011 35 0.925000012 0.0149999997 0.059999998711 36 0.772499979 0.109999999 -6.08110321E+02311 37 0.730000019 0.132499993 1.9630264E+03411 38 0.479999989 0.232500002 0.28749346700 39 0.185000002 0.170000002 3.95917468E+03500 40 0.0775000006 0.129999995 0.79691147800 41 0.0175000001 0.0524999984 -1.81152543E+01000 42 0.00999999978 0.104999997 8.2244322E+01400 43 0.0199999996 0.620000005 0.36000001400 44 0.0225000009 0.872500002 0.10499999721 45 0.0175000001 0.922500014 0.059999998721 46 0.0225000009 0.899999976 0.077500000621 47 0.0625 0.74000001 0.19750000521 48 0.0524999984 0.622500002 -1.15750527E+02800 49 0.057500001 0.167500004 0.77499997600 50 0.0474999994 0.0350000001 -4.39199683E+02500 51 0.0149999997 0.102499999 0.88249999300 52 0.00999999978 0.529999971 373089400 53 0.0125000002 0.842499971 -6.21198231E+01721 54 0.0125000002 0.949999988 0.037500001521 55 0.0149999997 0.972500026 0.012500000221 56 0.0175000001 0.944999993 1.25936928E+01721 57 0.0799999982 0.839999974 0.079999998221 58 0.075000003 0.855000019 -2.63520977E+02721 59 0.0724999979 0.754999995 1.65152136E+01321 60 0.0324999988 0.319999993 0.64817297500 61 0.00999999978 0.0974999964 -7.014964E+01200 1 2 9 0.828437507 2 23 36 0.940357208 3 44 47 0.858750045 4 53 59 0.880000055 [T/F OPT]Default FALSE value for [-check_homs] calculating fragment_diversity... [T/F OPT]New TRUE value for [-barcode_mode] [INT OPT]New value for [-barcode_mode] 3 [T/F OPT]Default FALSE value for [-increment_barcode] [T/F OPT]Default FALSE value for [-barcode_file] [T/F OPT]New TRUE value for [-barcode_from_fragments] feature_set::analyze_fragments: analyzing fragments to generate consistent sampling barcode res_num = 1 H=17 E=120 L=263 A=36 G=0 O=0 B=364 EE=0 res_num = 2 H=35 E=619 L=146 A=79 G=0 O=0 B=721 EE=0 res_num = 3 H=68 E=982 L=150 A=123 G=0 O=0 B=1077 EE=0 res_num = 4 H=58 E=956 L=186 A=170 G=7 O=0 B=1023 EE=0 res_num = 5 H=65 E=914 L=221 A=165 G=16 O=0 B=1017 EE=2 res_num = 6 H=43 E=782 L=375 A=191 G=103 O=0 B=905 EE=1 res_num = 7 H=48 E=1074 L=78 A=94 G=3 O=0 B=1103 EE=0 res_num = 8 H=53 E=1103 L=44 A=130 G=0 O=0 B=1070 EE=0 res_num = 9 H=57 E=1052 L=91 A=113 G=5 O=0 B=1080 EE=2 res_num = 10 H=41 E=759 L=400 A=291 G=16 O=0 B=892 EE=1 res_num = 11 H=23 E=190 L=987 A=537 G=188 O=0 B=471 EE=4 res_num = 12 H=23 E=38 L=1139 A=104 G=744 O=0 B=160 EE=192 res_num = 13 H=64 E=172 L=964 A=346 G=27 O=0 B=825 EE=2 res_num = 14 H=105 E=551 L=544 A=344 G=1 O=0 B=853 EE=2 res_num = 15 H=145 E=525 L=530 A=386 G=46 O=0 B=764 EE=4 res_num = 16 H=149 E=535 L=516 A=364 G=8 O=0 B=828 EE=0 res_num = 17 H=311 E=553 L=336 A=436 G=17 O=0 B=745 EE=2 res_num = 18 H=372 E=557 L=271 A=488 G=15 O=0 B=694 EE=3 res_num = 19 H=422 E=492 L=286 A=500 G=24 O=0 B=673 EE=3 res_num = 20 H=370 E=323 L=507 A=559 G=36 O=0 B=602 EE=3 res_num = 21 H=243 E=157 L=800 A=320 G=366 O=0 B=260 EE=254 res_num = 22 H=394 E=172 L=634 A=580 G=1 O=0 B=617 EE=2 res_num = 23 H=831 E=143 L=226 A=919 G=9 O=0 B=272 EE=0 res_num = 24 H=977 E=83 L=140 A=1046 G=6 O=0 B=148 EE=0 res_num = 25 H=1050 E=52 L=98 A=1102 G=8 O=0 B=90 EE=0 res_num = 26 H=1009 E=37 L=154 A=1090 G=5 O=0 B=103 EE=2 res_num = 27 H=973 E=36 L=191 A=1046 G=1 O=0 B=150 EE=3 res_num = 28 H=1059 E=22 L=119 A=1091 G=2 O=0 B=107 EE=0 res_num = 29 H=1140 E=12 L=48 A=1163 G=8 O=0 B=29 EE=0 res_num = 30 H=1141 E=18 L=41 A=1167 G=1 O=0 B=32 EE=0 res_num = 31 H=1070 E=49 L=81 A=1109 G=2 O=0 B=89 EE=0 res_num = 32 H=1043 E=74 L=83 A=1098 G=1 O=0 B=101 EE=0 res_num = 33 H=978 E=89 L=133 A=1039 G=4 O=0 B=157 EE=0 res_num = 34 H=1028 E=70 L=102 A=1080 G=1 O=0 B=119 EE=0 res_num = 35 H=1005 E=39 L=156 A=1077 G=15 O=0 B=108 EE=0 res_num = 36 H=887 E=60 L=253 A=1027 G=1 O=0 B=172 EE=0 res_num = 37 H=906 E=82 L=212 A=992 G=6 O=0 B=202 EE=0 res_num = 38 H=680 E=80 L=440 A=927 G=22 O=0 B=248 EE=3 res_num = 39 H=584 E=85 L=531 A=864 G=26 O=0 B=310 EE=0 res_num = 40 H=342 E=68 L=790 A=742 G=49 O=0 B=404 EE=5 res_num = 41 H=77 E=26 L=1097 A=634 G=209 O=0 B=352 EE=5 res_num = 42 H=28 E=48 L=1124 A=97 G=733 O=0 B=191 EE=179 res_num = 43 H=60 E=467 L=673 A=264 G=12 O=0 B=921 EE=3 res_num = 44 H=55 E=945 L=200 A=113 G=15 O=0 B=1071 EE=1 res_num = 45 H=50 E=1035 L=115 A=92 G=1 O=0 B=1105 EE=2 res_num = 46 H=81 E=1026 L=93 A=145 G=0 O=0 B=1055 EE=0 res_num = 47 H=81 E=964 L=155 A=160 G=22 O=0 B=1014 EE=4 res_num = 48 H=140 E=701 L=359 A=369 G=0 O=0 B=831 EE=0 res_num = 49 H=146 E=449 L=605 A=461 G=7 O=0 B=732 EE=0 res_num = 50 H=92 E=64 L=1044 A=555 G=92 O=0 B=537 EE=16 res_num = 51 H=52 E=54 L=1094 A=611 G=191 O=0 B=390 EE=8 res_num = 52 H=41 E=499 L=660 A=113 G=335 O=0 B=461 EE=291 res_num = 53 H=47 E=937 L=216 A=112 G=3 O=0 B=1085 EE=0 res_num = 54 H=45 E=1071 L=84 A=91 G=0 O=0 B=1109 EE=0 res_num = 55 H=57 E=1029 L=114 A=131 G=10 O=0 B=1059 EE=0 res_num = 56 H=62 E=958 L=180 A=116 G=93 O=0 B=990 EE=1 res_num = 57 H=75 E=1027 L=98 A=125 G=0 O=0 B=1075 EE=0 res_num = 58 H=77 E=983 L=140 A=167 G=5 O=0 B=1028 EE=0 res_num = 59 H=91 E=906 L=203 A=166 G=9 O=0 B=1023 EE=2 res_num = 60 H=52 E=326 L=422 A=219 G=66 O=0 B=514 EE=1 res_num = 61 H=8 E=39 L=353 A=49 G=142 O=5 B=111 EE=93 [INT OPT]New value for [-barcode_from_fragments_length] 10 Feature: bff_000 Flavor 8.65039e-008 Flavor 0.002125 barcode_cst: torsion= 14 residue= 1 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.015 barcode_cst: torsion= 14 residue= 1 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.032875 barcode_cst: torsion= 14 residue= 1 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0045 barcode_cst: torsion= 13 residue= 1 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0455 barcode_cst: torsion= 13 residue= 1 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0021875 barcode_cst: torsion= 14 residue= 2 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0386875 barcode_cst: torsion= 14 residue= 2 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.009125 barcode_cst: torsion= 14 residue= 2 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0049375 barcode_cst: torsion= 13 residue= 2 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0450625 barcode_cst: torsion= 13 residue= 2 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00283333 barcode_cst: torsion= 14 residue= 3 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0409167 barcode_cst: torsion= 14 residue= 3 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00625 barcode_cst: torsion= 14 residue= 3 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.005125 barcode_cst: torsion= 13 residue= 3 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.044875 barcode_cst: torsion= 13 residue= 3 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00241667 barcode_cst: torsion= 14 residue= 4 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0398333 barcode_cst: torsion= 14 residue= 4 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00775 barcode_cst: torsion= 14 residue= 4 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00708333 barcode_cst: torsion= 13 residue= 4 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.042625 barcode_cst: torsion= 13 residue= 4 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.000291667 barcode_cst: torsion= 13 residue= 4 cval= G ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00270833 barcode_cst: torsion= 14 residue= 5 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0380833 barcode_cst: torsion= 14 residue= 5 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00920833 barcode_cst: torsion= 14 residue= 5 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.006875 barcode_cst: torsion= 13 residue= 5 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.042375 barcode_cst: torsion= 13 residue= 5 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.000666667 barcode_cst: torsion= 13 residue= 5 cval= G ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 8.33333e-005 barcode_cst: torsion= 13 residue= 5 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00179167 barcode_cst: torsion= 14 residue= 6 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0325833 barcode_cst: torsion= 14 residue= 6 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.015625 barcode_cst: torsion= 14 residue= 6 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00795833 barcode_cst: torsion= 13 residue= 6 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0377083 barcode_cst: torsion= 13 residue= 6 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00429167 barcode_cst: torsion= 13 residue= 6 cval= G ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 4.16667e-005 barcode_cst: torsion= 13 residue= 6 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.002 barcode_cst: torsion= 14 residue= 7 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.04475 barcode_cst: torsion= 14 residue= 7 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00325 barcode_cst: torsion= 14 residue= 7 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00391667 barcode_cst: torsion= 13 residue= 7 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0459583 barcode_cst: torsion= 13 residue= 7 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.000125 barcode_cst: torsion= 13 residue= 7 cval= G ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00220833 barcode_cst: torsion= 14 residue= 8 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0459583 barcode_cst: torsion= 14 residue= 8 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00183333 barcode_cst: torsion= 14 residue= 8 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00541667 barcode_cst: torsion= 13 residue= 8 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0445833 barcode_cst: torsion= 13 residue= 8 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.002375 barcode_cst: torsion= 14 residue= 9 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0438333 barcode_cst: torsion= 14 residue= 9 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00379167 barcode_cst: torsion= 14 residue= 9 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00470833 barcode_cst: torsion= 13 residue= 9 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.045 barcode_cst: torsion= 13 residue= 9 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.000208333 barcode_cst: torsion= 13 residue= 9 cval= G ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 8.33333e-005 barcode_cst: torsion= 13 residue= 9 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00170833 barcode_cst: torsion= 14 residue= 10 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.031625 barcode_cst: torsion= 14 residue= 10 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0166667 barcode_cst: torsion= 14 residue= 10 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.012125 barcode_cst: torsion= 13 residue= 10 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0371667 barcode_cst: torsion= 13 residue= 10 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.000666667 barcode_cst: torsion= 13 residue= 10 cval= G ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 4.16667e-005 barcode_cst: torsion= 13 residue= 10 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Feature: bff_001 Flavor -5.07425e-008 Flavor 0.000958333 barcode_cst: torsion= 14 residue= 11 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00791667 barcode_cst: torsion= 14 residue= 11 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.041125 barcode_cst: torsion= 14 residue= 11 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.022375 barcode_cst: torsion= 13 residue= 11 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.019625 barcode_cst: torsion= 13 residue= 11 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00783333 barcode_cst: torsion= 13 residue= 11 cval= G ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.000166667 barcode_cst: torsion= 13 residue= 11 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.000958333 barcode_cst: torsion= 14 residue= 12 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00158333 barcode_cst: torsion= 14 residue= 12 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0474583 barcode_cst: torsion= 14 residue= 12 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00433333 barcode_cst: torsion= 13 residue= 12 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00666667 barcode_cst: torsion= 13 residue= 12 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.031 barcode_cst: torsion= 13 residue= 12 cval= G ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.008 barcode_cst: torsion= 13 residue= 12 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00266667 barcode_cst: torsion= 14 residue= 13 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00716667 barcode_cst: torsion= 14 residue= 13 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0401667 barcode_cst: torsion= 14 residue= 13 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0144167 barcode_cst: torsion= 13 residue= 13 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.034375 barcode_cst: torsion= 13 residue= 13 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.001125 barcode_cst: torsion= 13 residue= 13 cval= G ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 8.33333e-005 barcode_cst: torsion= 13 residue= 13 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.004375 barcode_cst: torsion= 14 residue= 14 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0229583 barcode_cst: torsion= 14 residue= 14 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0226667 barcode_cst: torsion= 14 residue= 14 cval= L ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0143333 barcode_cst: torsion= 13 residue= 14 cval= A ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0355417 barcode_cst: torsion= 13 residue= 14 cval= B ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 4.16667e-005 barcode_cst: torsion= 13 residue= 14 cval= G ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 8.33333e-005 barcode_cst: torsion= 13 residue= 14 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.00604167 barcode_cst: torsion= 14 residue= 15 cval= H ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.021875 barcode_cst: torsion= 14 residue= 15 cval= E ival= 0 fval= 0 fval1= 0 fval2= 0 fval3= 0 Flavor 0.0220833 ID: 7930 · Rating: 0 · rate: / Reply Quote