diff --git a/modelling/build_promod_models.py b/modelling/build_promod_models.py index f51cf0717ede4fac08a801bd1ec6b53b23edcaa8..03d8fd7f98cb46ff7808fa8dfe4fd252922e1d80 100644 --- a/modelling/build_promod_models.py +++ b/modelling/build_promod_models.py @@ -19,6 +19,9 @@ for t in targets: os.path.exists(prof_path): cmd = ['pm', 'build-model', '-p', tpl_path, '-f', aln_path, '-s', prof_path, '-o', out_path] - subprocess.run(cmd) + p = subprocess.run(cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE) + print(p.stdout.decode()) + print(p.stderr.decode()) print("full modelling time: ", time.time() - start_time) + diff --git a/other/README.md b/other/README.md new file mode 100644 index 0000000000000000000000000000000000000000..037bab916b9c0c449ee0139045b62db8647757b1 --- /dev/null +++ b/other/README.md @@ -0,0 +1,25 @@ +Scripts and data to reproduce various plots / table from the Supporting +information + +1. S1 Fig: Length of modelled loops +2. S1 Table: Structural coverage in default StructureDB + + +S1 Fig: Length of modelled loops +-------------------------------- + +- fetch the stdout of running build_promod_models.py in the modelling + benchmark by executing + `pm build_promod_models.py > promod3_modelling_out.txt` +- copy promod3_modelling_out.txt in the same directory as + cameo_benchmark_loop_lengths.py +- execute `pm cameo_benchmark_loop_length.py` which creates + cameo_benchmark_loop_lengths.png and spits out some numbers + +S1 Table: Structural coverage in default StructureDB +---------------------------------------------------- + +- execute `pm structural_coverage_in_StructureDB.py` to get the values that are + displayed in S1 Table. Be aware: the table reports the average values over 3 + runs of this script. + diff --git a/other/cameo_benchmark_loop_lengths.png b/other/cameo_benchmark_loop_lengths.png new file mode 100644 index 0000000000000000000000000000000000000000..393a9ea3896259d77b7671c2a149d6e0fe0a6cf0 Binary files /dev/null and b/other/cameo_benchmark_loop_lengths.png differ diff --git a/other/cameo_benchmark_loop_lengths.py b/other/cameo_benchmark_loop_lengths.py new file mode 100644 index 0000000000000000000000000000000000000000..f3536151c5937b870996a575ea5ce813ec750fcd --- /dev/null +++ b/other/cameo_benchmark_loop_lengths.py @@ -0,0 +1,73 @@ +import numpy as np +import matplotlib.pyplot as plt + +with open('promod3_modelling_out.txt', 'r') as fh: + modelling_out = fh.readlines() + +n_deletions_relaxed = 0 +initial_loop_lengths = list() +resolved_loop_lengths = list() + +for line in modelling_out: + if line.startswith('Resolved'): + loop_string_initial = line.split()[1] + loop_string_resolved = line.split()[4] + loop_seq_initial = loop_string_initial.split('-')[1].strip('()') + loop_seq_resolved = loop_string_resolved.split('-')[1].strip('()') + initial_loop_lengths.append(len(loop_seq_initial)) + resolved_loop_lengths.append(len(loop_seq_resolved)) + if line.startswith('Closed') and 'relaxing' in line: + n_deletions_relaxed += 1 + +initial_histogram = [0] * 26 +resolved_histogram = [0] * 26 +initial_n_above = 0 +resolved_n_above = 0 + +for l in initial_loop_lengths: + if l > 25: + initial_n_above += 1 + else: + initial_histogram[l] += 1 + + +for l in resolved_loop_lengths: + if l > 25: + resolved_n_above += 1 + else: + resolved_histogram[l] += 1 + +n_resolved_12 = sum(resolved_histogram[:13]) +n_resolved_total = sum(resolved_histogram) + resolved_n_above + +print('total:', n_resolved_total) +print('resolved fraction <= 12:', float(n_resolved_12)/(n_resolved_total)) +print('initial above 25:', initial_n_above) +print('resolved above 25:', resolved_n_above) +print('relaxed deletions that didnt enter loop modelling', n_deletions_relaxed) + +x_initial = np.linspace(0, 25, 26) - 0.2 +x_resolved = x_initial + 0.4 + +cred = (128.0/255,0.0,0.0) +cblue = (102.0/255,153.0/255,204.0/255) + +# do the barplots representing the length histograms +plt.bar(x_initial, initial_histogram, width=0.4, color=cred, align='center', + linewidth=1.5, label='initial length', edgecolor='k') +plt.bar(x_resolved, resolved_histogram, width=0.4, color=cblue, align='center', + linewidth=1.5, label='resolved length', edgecolor='k') + +# do the vertical line representing the cutoff for database approach / +# Monte Carlo fallback +plt.axvline(12.5, linewidth = 2.0, color='k', linestyle='dashed') + +plt.legend(frameon=False, fontsize='x-large') +plt.xlim((-0.4, 25.4)) +plt.xticks([0, 5, 10, 12, 15, 20, 25],['0', '5', '10', '12', '15', '20', '25']) +plt.tick_params(axis ='both', which ='both', length = 0) +plt.xlabel('Loop Length', fontsize='x-large') +plt.ylabel('N', fontsize='x-large') + +plt.savefig('cameo_benchmark_loop_lengths.png') + diff --git a/other/promod3_modelling_out.txt b/other/promod3_modelling_out.txt new file mode 100644 index 0000000000000000000000000000000000000000..a7cb47f5885ada994d6eb2356c9bf2b0f6714d7a --- /dev/null +++ b/other/promod3_modelling_out.txt @@ -0,0 +1,7601 @@ + +Build model with the following alignment: +target MHHHHHHSSGVDLGTENLYFQSMKWDMPMAYAATNFHSEHGVIFADKVKAYTGGKLEITT +pdb_id=2pfz, cha... ----------------------TKWDLPTAYPASNLHVENLTQFVKDVDSLSGGKLKITL + +target HPGGSLFKGGEIKRAVQTGQAPIGERFMSAHANEAPLLGWDNLPFLATSYEDNDKLWAAA +pdb_id=2pfz, cha... HNNASLYKAPEIKRAVQGNQAQIGEILLTNFANEDPVYELDGLPFLATGYDASFKLYQAQ + +target KDKVNAQLADLNLVALYTCPWPGQGFYFKKEVTSSADTQGIKFRSYNSATATFAKELGML +pdb_id=2pfz, cha... KPFLEKKLASQGMMLLYSVAWPPQGIFANRDIKQVSDMKGLKWRAYSPVTAKIAELVGAQ + +target PVQVEAAELSQALATGVAEAFISSGSTGYDRKVWEHLSHYYKVNAWLPRNYVIINKGIYE +pdb_id=2pfz, cha... PVTVQQAELAQAMATGVIDSYMSSGSTGFDTKTYEYIKKFYDTEAWLPKNAVLVNKKAFD + +target GLSDDIRSALHKAADETGAACAAKSAELANWYFEQLEANGMKVEDAGPAFLKELKSIGAK +pdb_id=2pfz, cha... ALDPATQQALKKAGAQAEERGWKLSQEKNSWYKEQLAKNGMAIIAPTAELKSGLTEVGKR + +target MQADWLASVGADGQAIVDAYKKM +pdb_id=2pfz, cha... MLDDWLKKAGADGQAMIDAYRK- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.80271e+12) +Perform energy minimization (iteration 2, energy: 25920.1) +No more stereo-chemical problems -> final energy: 23536.8 + + +Build model with the following alignment: +target QVQLQESGGGSVQAGGSLRLSCVASGSIFSINAMDWYRQAPGKQRELVAGITSGGSTNYG +pdb_id=6mxt, cha... QVQLQESGGGLVQPGGSLRLSCAASGFAFSSYELRWYRQAPGKQHELVAGITTGGNTYYA + +target DFVKGRFTISRDNAKNTVYLQMDSLKPEDTAVYYCAAEVGGWGPPRPDYWGHGTQVTVSS +pdb_id=6mxt, cha... DSVKGRFTISRDNAKNTVYLQMSNLRPEDTAVYACNANWD-L---LSDYWGQGTQVTVSS + +target GSLEVLFQ +pdb_id=6mxt, cha... H------- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Trying to merge 2 gap(s) with distance 0. +Merged gap A.GLY100-(G)-A.TRP102 and A.TRP102-(GPP)-A.ARG106 into A.GLY100-(GWGPP)-A.ARG106 +Trying to fill 1 gap(s) by database. +Resolved A.GLY100-(GWGPP)-A.ARG106 by filling A.VAL99-(GGWGPPR)-A.PRO107 (51 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.24144e+10) +No more stereo-chemical problems -> final energy: 5365.27 + + +Build model with the following alignment: +target MAHHHHHHMTAATDPLISLSHYYLPVYKPRQVVLERGQGARVWDSQGREFIDLAAGIAVC +pdb_id=4e3r, cha... -----------------------------GTVVVTHGEGPYIVDVNGRRYLDANSGLFNM + +target GLGHNDPDLVAALVEQAGKLWHTSN--VFYSAPPLHLAEELVKASR-FAERVFLCNSGAE +pdb_id=4e3r, cha... VAGFDHKGLIDAAKAQYERFPGYHAAFGKMSDQTVMLSEKLVEVSPFDSGRVFYTNSGSE + +target ANEVAIKMVRKWASSQGRPADKRVIITFRGSFHGRTMGAVTATAQPKYQEGYEPLPGGFR +pdb_id=4e3r, cha... ANDTMVKMLWFLHAAEGKP-QKRKILTRWNAYHGATAVSASMTGFPY-NSVFGLPLPGFV + +target YID----F-----ND---------EVQLETAMAA---GDVAAVMLEPIQGEGGVMPAKSG +pdb_id=4e3r, cha... HLTCPHYWRYGEEGETEEQFVARLARELEETIQREGADTIAGFFAEPVMGAGGVIPPAKG + +target FLKRVRELCDQHDALLVLDEIQAGMGRTGTLFAHWQDDVVPDMVTLAKALGGG-FPIGAM +pdb_id=4e3r, cha... YFQAILPILRKYDIPVISDEVVCGFGRTGNTWGCVTYDFTPDAIISSKNLTAGFFPMGAV + +target LAGPKVAETMQFG-------AHGTTFGGNPLAAAVARVALRKLASSEIAANVSRQSKALR +pdb_id=4e3r, cha... ILGPELSKRLETAIEAIEEFPHGFTASGHPVGCAIALKAIDVVMNEGLAENVRRLAPRFE + +target DGFARINEEFGVFSEVRGRGLMLGAVLSKDF----A--G-QA--GAILDHAAGQGLLTLQ +pdb_id=4e3r, cha... ERLKHIA-ERPNIGEYRGIGFMWALEAVKDKASKTPFDGNLSVSERIANTCTDLGLICFP + +target AGPDVLRFVPSLNITDEEVAEGLKRLRAAIAAFIAAR +pdb_id=4e3r, cha... L-GQSVVLCPPFILTEAQMDEMFDKLEKALDKVFA-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 16). +Initialized default backbone scoring for modelling. +Closed: A.ARG104-()-A.PHE105 by relaxing A.ALA102-(SR)-A.PHE105 +Closed: A.ALA193-()-A.GLY194 by relaxing A.ALA193-(GDV)-A.ALA197 +Closed: A.GLY269-()-A.PHE270 by relaxing A.GLY269-(F)-A.PRO271 +Closed: A.GLY361-()-A.GLN362 by relaxing A.GLY361-(Q)-A.ALA363 +Closed: A.ALA363-()-A.GLY364 by relaxing A.ALA363-(GA)-A.ILE366 +Trying to merge 11 gap(s) with distance 0. +Merged gap A.ASP180-()-A.PHE181 and A.PHE181-()-A.ASN182 into A.ASP180-(F)-A.ASN182 +Merged gap A.PHE359-()-A.ALA360 and A.ALA360-()-A.GLY361 into A.PHE359-(A)-A.GLY361 +Trying to fill 9 gap(s) by database. +Resolved A.ASN85-()-A.VAL86 by filling A.SER84-(NVF)-A.TYR88 (92 candidates, BB_DB) +Resolved A.PRO136-(A)-A.ASP138 by filling A.PRO136-(ADKR)-A.VAL141 (130 candidates, BB_DB) +Resolved A.LYS164-(Y)-A.GLN166 by filling A.ALA161-(QPKY)-A.GLN166 (69 candidates, BB_DB) +Resolved A.ASP180-(F)-A.ASN182 by filling A.ILE179-(DFND)-A.GLU184 (72 candidates, BB_DB) +Resolved A.GLY288-()-A.ALA289 by filling A.MET285-(QFGAH)-A.GLY291 (85 candidates, BB_DB) +Resolved A.ASN335-(E)-A.GLU337 by filling A.ASN335-(EEF)-A.GLY339 (103 candidates, BB_DB) +Resolved A.PHE359-(A)-A.GLY361 by filling A.LEU355-(SKDFA)-A.GLY361 (45 candidates, BB_DB) +Resolved A.ALA380-(G)-A.PRO382 by filling A.GLN379-(AGPD)-A.VAL384 (87 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.95994e+11) +No more stereo-chemical problems -> final energy: 12756.9 + + +Build model with the following alignment: +target GSMRGKVSLEEAFELPKFAAQTKEK-------A--------ELYIAPNNRDRYFEEILNP +pdb_id=4qrn, cha... -GYL-RIATEEAFATREIIDVYLRMIRDGTADKGMVSLWGFYAQSPSERATQILERLLDL + +target CGNRLELSNKHGIGYTIYSIYSPGPQGWTERAECEEYARECNDYISGEIANHKDRMGAFA +pdb_id=4qrn, cha... GERRIADMDATGIDKAILALTSPGVQPLHDLDEARTLATRANDTLADACQKYPDRFIGMG + +target ALSMHDPKQASEELTRCVKELGFLGALVNDVQHAGPEGETHIFYDQPEWDIFWQTCVDLD +pdb_id=4qrn, cha... TVAPQDPEWSAREIHRGARELGFKGIQINSHTQG-------RYLDEEFFDPIFRALVEVD + +target VPFYLHPEPPFGSYLRNQYEGRKYLIGPPVSFANGVSLHVLGMIVNGVFDRFPKLKVILG +pdb_id=4qrn, cha... QPLYIHPATSPDSMI-DPM-LEAGLDGAIFGFGVETGMHLLRLITIGIFDKYPSLQIMVG + +target HLGEHIPGDFWRIEHWFEHCSRP----LAKSRGDVFAEKPLLHYFRNNIWLTTSGNFSTE +pdb_id=4qrn, cha... HMGEALPYWLYRLDYMHQAGVRSQRYERMK-----PLKKTIEGYLKSNVLVTNSGVAWEP + +target TLKFCVEHVGAERILFSVDSPYEHIDVGCGWYDDNAKAIMEAVGGEKAYKDIGRDNAKKL +pdb_id=4qrn, cha... AIKFCQQVMGEDRVMYAMDYPYQYVADEVRAMDAMD--M-SA--QT--KKKFFQTNAEKW + +target FKLGKFYDSEA +pdb_id=4qrn, cha... FKL-------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 12). +Initialized default backbone scoring for modelling. +Trying to merge 12 gap(s) with distance 0. +Merged gap A.LYS25-()-A.ALA26 and A.ALA26-()-A.GLU27 into A.LYS25-(A)-A.GLU27 +Merged gap A.ALA317-(KA)-A.ILE320 and A.ILE320-(M)-A.GLU322 into A.ALA317-(KAIM)-A.GLU322 +Trying to fill 10 gap(s) by database. +Resolved A.ARG4-(G)-A.LYS6 by filling A.SER2-(MRGK)-A.VAL7 (68 candidates, BB_DB) +Resolved A.LYS25-(A)-A.GLU27 by filling A.THR22-(KEKA)-A.GLU27 (74 candidates, BB_DB) +Resolved A.ALA139-(GPEGETH)-A.ILE147 by filling A.GLN137-(HAGPEGETH)-A.ILE147 (869 candidates, BB_DB) +Resolved A.LEU180-(R)-A.ASN182 by filling A.GLY177-(SYLR)-A.ASN182 (49 candidates, BB_DB) +Resolved A.TYR184-(E)-A.GLY186 by filling A.TYR184-(EGRKY)-A.LEU190 (52 candidates, BB_DB) +Resolved A.PRO248-()-A.LEU249 by filling A.CYS245-(SRP)-A.LEU249 (40 candidates, BB_DB) +Resolved A.LYS251-(SRGDV)-A.PHE257 by filling A.ALA250-(KSRGDVF)-A.ALA258 (65 candidates, BB_DB) +Resolved A.ALA317-(KAIM)-A.GLU322 by filling A.ASP315-(NAKAIM)-A.GLU322 (150 candidates, BB_DB) +Resolved A.ALA323-(VG)-A.GLY326 by filling A.ALA319-(IMEAVG)-A.GLY326 (91 candidates, BB_DB) +Resolved A.GLU327-(KA)-A.TYR330 by filling A.ALA323-(VGGEKA)-A.TYR330 (46 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.89497e+21) +No more stereo-chemical problems -> final energy: 21458.6 + + +Build model with the following alignment: +target GHMMVKIMPNLPGLYFLQAYPSEEIWRLFVDGRFWSKENGWRGYESREPGSLNAALESLC +pdb_id=4bet, cha... -------MPNLPGLYFLQAYPSEEIWRLFVDGRFWSKENGWRGYESREPGCLNAALESLC + +target SIALQVEKSGEEFELSVDLIKRIHKKSGKKVEELQEKNPGELRTDEPVSFCIPAGRASIK +pdb_id=4bet, cha... SIALQVEKSGEEFELSVDLIKRIHKKCGKKVEELQEKNPGELRTDEPVSFGIPAGRASIK + +target GIEEFLSLVFLTEGGAEFGPGKAGPFGPRFDKNYFKNLNPEQIPDLAKQIYFDMSKYGHS +pdb_id=4bet, cha... GIEEFLSLVFLTEGGAEFGPGKAGPFGPRFDKNYFKNLNPEQIPDLAKQIYFDMCKYGHS + +target NTNHFYLAVMKNVDVYLEKITQSYNKEIKTAETLDEKLKIIVKHIRMYEVLHPFRDANGR +pdb_id=4bet, cha... NTNHFYLAVMKNVDVYLEKITQSYNKEIKTAETLDEKLKIIVKHIRMYEVLAPFRDANGR + +target TFVNNLLNILLMQQGLPPATFYEPNVFDLYSAEELVVVVKEAIFNTVEII--------EQ +pdb_id=4bet, cha... TFVNNLLNIPLMQQGLPPATFYEPNVFDLYSAEE--------LVVVVKEAIFNTVEIIEQ + +target SKRKTPITLYGYHSSLEEQTKFRDMLDSPSYEKIKHMDFSDLNPEKLHLKTQKCLSSLNE +pdb_id=4bet, cha... SKRKTPITLYGYHSSLEEQTKFRDMLDSPSYEKIKHMDFSDLNPEKLHLKTQKCLSSLNE + +target QYPLHRGAIYLSDPGEIKLLLSNRNESQINQQIEQGAPPIYVGKTPAHLAVISGNMAMLD +pdb_id=4bet, cha... QYPLHRGAIYLSDPGEIKLLLSNRNESQINQQIEQGAPPIYVGKTPAHLAVISGNMAMLD + +target ELIAKKADLSLQDYDGKTALHYAAECGNMQIMGKILKVVLSQEDAIKVLNIKDNHGKTAF +pdb_id=4bet, cha... ELIAKKADLSLQDYDGKTALHYAAECGNMQIMGKILKVVLSQEDAIKVLNIKDNHGKTAF + +target HYAAEFGTPELISALTTTEVIQINEPDNSGSSAITLAYKNHKLKIFDELLNSGADISDEL +pdb_id=4bet, cha... HYAAEFGTPELISAL--------------------------------------------- + +target LDAIWARKDKETLGKIIAKNEKILLNKEAFRIAISLGSVSLVKKFLRAGVDIDIPLTKDK +pdb_id=4bet, cha... ------------------------------------------------------------ + +target ATPLMLSINSGNPKLVSYLLKKGANTRLTDTSGNSVLHYVFYSKAENREALANIITEKDK +pdb_id=4bet, cha... ------------------------------------------------------------ + +target KLINQPNANGNPPLYNAVVVNDLKMATILLEMGARVDFEDRLGNNILHSAMRRCDLPIIL +pdb_id=4bet, cha... ------------------------------------------------------------ + +target DIVKKDSTLLHKRNSERRNPFHQALHEMHTFPSSKETEEIHFMNLSDLLLKEGVDLNKKD +pdb_id=4bet, cha... ------------------------------------------------------------ + +target IKGKTILDIALSKQYFHLCVKLMKAGAHTNI +pdb_id=4bet, cha... ------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.GLU274-(LVVVVKEA)-A.ILE283), only 31 candidates +Resolved A.ILE290-()-A.GLU291 by filling A.ILE289-(IEQSKR)-A.LYS296 (61 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.GLU274-(LVVVVKEA)-A.ILE283), only 31 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.GLU274-(LVVVVKEA)-A.ILE283), only 31 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.GLU274-(LVVVVKEA)-A.ILE283), only 31 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.GLU274-(LVVVVKEA)-A.ILE283), only 31 candidates +Trying to fill 1 gap(s) by database. +Resolved A.GLU274-(LVVVVKEA)-A.ILE283 by filling A.SER271-(AEELVVVVKEA)-A.ILE283 (49 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.06821e+18) +No more stereo-chemical problems -> final energy: 30215.6 + + +Build model with the following alignment: +target MSKTIT-YYN-SGA-VPLINA-SELPYDVVNLAFLSSSSNNP-FNLVLSGAIAATESSFT +pdb_id=3hu7, cha... --LDIAVYWGQNFDERSLEATCDTGNYAYVIIGFLNTFGGGQTPALDISGH----S---- + +target T-NTIEAIKVMQHKGQKVLISFGGGTMGSNAYRSLSEDTAKLADSLA------------S +pdb_id=3hu7, cha... PSGLEPQIKHCQSKNVKVLLSIGGPKGPY-SL-DSRSDANDLAVYLFNNFLLPPGHSENR + +target FVKNNQLDGVDIDYEDTAAFTGQAGYDGAQFLISLTQELRKRLP-SPDYIISHAPQPPYL +pdb_id=3hu7, cha... PFGNAVLDGIDFHIEHGGP----------SQYQLLANILSSFRLAGTEFALTAAPQCVYP + +target EQGGYMAGYVEVVELVGQEIDWLNVQFYNNPPWSA---NPDQIVSSYLNYTKLPNMSPEK +pdb_id=3hu7, cha... DP------NLGTVIN-SATFDAIWVQFYNNPQCSYSSGNAEALMNAWREWS--MKARTKK + +target VIAGFPVTQNDAGSGYMPVQTIINEVIKPIQQQSSLGGIMNWQFSSDHNGDWIKAIAQSL +pdb_id=3hu7, cha... VFLGFPAHPDAAGSGYMPPEKVKFHVFPAAKKSYKFGGIMLWDSYWDTVSNFSSKILGE- + +target NSLEHHHHHH +pdb_id=3hu7, cha... ---------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 17). +Initialized default backbone scoring for modelling. +Closed: A.ASN9-()-A.SER10 by relaxing A.TYR8-(NS)-A.GLY11 +Closed: A.ALA12-()-A.VAL13 by relaxing A.SER10-(GAV)-A.PRO14 +Closed: A.ALA18-()-A.SER19 by relaxing A.ASN17-(AS)-A.GLU20 +Closed: A.PRO146-()-A.SER147 by relaxing A.LEU145-(PS)-A.PRO148 +Trying to merge 13 gap(s) with distance 0. +Merged gap A.ALA46-(IAAT)-A.GLU51 and A.GLU51-(SSFT)-A.THR56 into A.ALA46-(IAATESSFT)-A.THR56 +Merged gap A.ALA46-(IAATESSFT)-A.THR56 and A.THR56-()-A.ASN57 into A.ALA46-(IAATESSFTT)-A.ASN57 +Trying to fill 11 gap(s) by database. +Resolved A.THR6-()-A.TYR7 by filling A.THR6-(YYNSGA)-A.VAL13 (99 candidates, BB_DB) +Resolved A.PRO38-()-A.PHE39 by filling A.SER35-(NNP)-A.PHE39 (43 candidates, BB_DB) +Resolved A.ALA46-(IAATESSFTT)-A.ASN57 by filling A.ALA46-(IAATESSFTTN)-A.THR58 (71 candidates, BB_DB) +Resolved A.SER83-(N)-A.ALA85 by filling A.GLY79-(TMGSN)-A.ALA85 (46 candidates, BB_DB) +Resolved A.TYR86-(R)-A.SER88 by filling A.TYR86-(RSL)-A.SER90 (49 candidates, BB_DB) +Resolved A.ALA101-()-A.SER102 by filling A.ALA101-(SFVKN)-A.ASN107 (84 candidates, BB_DB) +Failed at loop insertion (A.ALA121-(FTGQAGYDGA)-A.GLN132), only 11 candidates +Resolved A.GLN163-(GGYMAG)-A.TYR170 by filling A.TYR160-(LEQGGYMAGY)-A.VAL171 (59 candidates, BB_DB) +Resolved A.LEU176-(V)-A.GLY178 by filling A.LEU176-(VGQE)-A.ILE181 (104 candidates, BB_DB) +Resolved A.ALA196-()-A.ASN197 by filling A.ASN191-(PPWSA)-A.ASN197 (40 candidates, BB_DB) +Resolved A.THR209-(KL)-A.PRO212 by filling A.THR209-(KLPNM)-A.SER215 (46 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ALA121-(FTGQAGYDGA)-A.GLN132), only 11 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ALA121-(FTGQAGYDGA)-A.GLN132), only 11 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ALA121-(FTGQAGYDGA)-A.GLN132), only 11 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ALA121-(FTGQAGYDGA)-A.GLN132), only 11 candidates +Trying to fill 1 gap(s) by database. +Resolved A.ALA121-(FTGQAGYDGA)-A.GLN132 by filling A.THR119-(AAFTGQAGYDGA)-A.GLN132 (68 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.00794e+12) +No more stereo-chemical problems -> final energy: 29955.2 + + +Build model with the following alignment: +target MTAVEFIEPLTHEEGVSQATKLFVDTYGAAPEGVWAAPGRVNLIGEHTDYNAGLCLPIAL +pdb_id=2aj4, cha... --------------KCPSIIKKFISAYDAKPDFVARSPGRVNLIGEHIDYCDFSVLPLAI + +target PHRTFIALKPREDTK--VRVVSGVAPDKVAEADLDG------LKARGVDGWSAYPTGV-- +pdb_id=2aj4, cha... DFDMLCAVKVLNEKNPSITLINADPKFAQRKFDLPLDGSYVTID-PSVSDWSNYFKCGLH + +target --AWALRQA---GFD--KVKGFDAAFVSCVPLGSGLSSSAAMTCSTALALDDVYGLG--- +pdb_id=2aj4, cha... VAHSFLKKLAPERFASAPLAGLQVFCEGDVPTGSGLSSSAAFICAVALAVVKANMGPGYH + +target YGDSDAGRVTLINAAIKSENEMAGASTGGLDQNASMRCTEGHALLLDCRPELTPLENVSQ +pdb_id=2aj4, cha... M-----SKQNLMRITVVAEH-YVGVNNGGMDQAASVCGEEDHALYVEFKP----QLKATP + +target QEFDLDKY-NLELLVVDTQAPHQL---NDGQYAQRRATCEEAAKILG----VA------- +pdb_id=2aj4, cha... FKFPQLKNHEISFVIANTLVVSNKFETAPTNYNLRVVEVTTAANVLAATYGVVLL----- + +target ------NLRVTADGISK----------------ADDQFQALKETLDALPD---------- +pdb_id=2aj4, cha... ---NKGNLRDFMNVYYARYHNISTPWNGDIESGIERLTKMLVLVEESLANKKQGFSVDDV + +target -------------------E------TMKKRVRHVVTEIERVRSFVRAFAQ-----GD-- +pdb_id=2aj4, cha... AQSLNCSREEFTRDYLTTSPVRFQVLKLYQRAKHVYSESLRVLKAVKLMTT--FTADEDF + +target IKAAGRLFNASHDSLAADYEVTVPELDIAVDVARKNGAYGARMTGGGFGGSIIALVDK-- +pdb_id=2aj4, cha... FKQFGALMNESQASCDKLYECSCPEIDKICSIALSNGSYGSRLTGAGWGGCTVHLVPGGP + +target -GQGHEIAQKIADRFEKEGFN-------APRALPAFAAASASREAKLAAALEHHHHHH +pdb_id=2aj4, cha... NGNIEKVKEALANEFYKVKYPKITDAELENAIIVSKPALGSCLY-------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 21). +Initialized default backbone scoring for modelling. +Trying to merge 21 gap(s) with distance 0. +Merged gap A.GLY160-()-A.TYR161 and A.TYR161-(GDSDA)-A.GLY167 into A.GLY160-(YGDSDA)-A.GLY167 +Merged gap A.ASP293-()-A.GLU294 and A.GLU294-()-A.THR295 into A.ASP293-(E)-A.THR295 +Trying to fill 19 gap(s) by database. +Resolved A.LYS75-()-A.VAL76 by filling A.PRO70-(REDTK)-A.VAL76 (66 candidates, BB_DB) +Resolved A.GLY94-()-A.LEU95 by filling A.ALA90-(DLDG)-A.LEU95 (57 candidates, BB_DB) +Resolved A.LYS96-(A)-A.ARG98 by filling A.LYS96-(ARG)-A.VAL100 (86 candidates, BB_DB) +Resolved A.VAL110-()-A.ALA111 by filling A.PRO107-(TGV)-A.ALA111 (113 candidates, BB_DB) +Resolved A.ALA117-()-A.GLY118 by filling A.ALA117-(GFDKV)-A.LYS123 (251 candidates, BB_DB) +Resolved A.GLY160-(YGDSDA)-A.GLY167 by filling A.GLY160-(YGDSDA)-A.GLY167 (184 candidates, BB_DB) +Resolved A.ASN180-(E)-A.MET182 by filling A.ASN180-(EMAGA)-A.SER186 (121 candidates, BB_DB) +Resolved A.PRO210-(ELTP)-A.LEU215 by filling A.ARG209-(PELTPL)-A.GLU216 (42 candidates, BB_DB) +Resolved A.TYR228-()-A.ASN229 by filling A.LEU225-(DKY)-A.ASN229 (47 candidates, BB_DB) +Resolved A.LEU243-()-A.ASN244 by filling A.LEU243-(NDGQ)-A.TYR248 (75 candidates, BB_DB) +Resolved A.GLY263-()-A.VAL264 by filling A.ILE261-(LGVAN)-A.LEU267 (83 candidates, BB_DB) +Resolved A.LYS276-()-A.ALA277 by filling A.ALA271-(DGISK)-A.ALA277 (143 candidates, BB_DB) +Resolved A.ASP293-(E)-A.THR295 by filling A.LEU291-(PDET)-A.MET296 (49 candidates, BB_DB) +Resolved A.GLN319-()-A.GLY320 by filling A.ALA316-(FAQGD)-A.ILE322 (98 candidates, BB_DB) +Resolved A.LYS379-()-A.GLY380 by filling A.ASP378-(KGQ)-A.GLY382 (52 candidates, BB_DB) +Resolved A.ASN399-()-A.ALA400 by filling A.GLU394-(KEGFN)-A.ALA400 (99 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.03913e+17) +Perform energy minimization (iteration 2, energy: 19876.9) +Perform energy minimization (iteration 3, energy: 14656.3) +Perform energy minimization (iteration 4, energy: 12708.1) +No more stereo-chemical problems -> final energy: 11707.8 + + +Build model with the following alignment: +target GSGSGDETKTVEGNGTILVKGNVTIIVEGNADITVKGDATTLVEGNQTNTVNGNLSWKVA +pdb_id=3a1m, cha... -----------EGNGTILVKGNVTIIVEGNADITVKGDATTLVEGNQTNTVNGNLSWKVA + +target GTVDWDVGGDWTEKMASMSSKGNVTHEGNYNQLGNYTVQGNVGIQGAFSQFGGAGSVEGG +pdb_id=3a1m, cha... GTVDWDVGGDWTEKMASMSSISS------------------------------------- + +target WTIDNIRYLGHRHGGVQSGGSKTDTPSA +pdb_id=3a1m, cha... ---------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 17360.7) +No more stereo-chemical problems -> final energy: 9023.14 + + +Build model with the following alignment: +target MAHHHHHHMFRTHTNGELSLKNLNEEVTLSGWVQTIRDKGFMIWIDLRDRYGITQLVFDQ +pdb_id=4rmf, cha... -------------AAGSLRPADAGQTVTLAGWVARRRDHGGVIFIDLRDASGVSQVVFRE + +target DRSSAALLEEAKKLGREFVIQVSGKVIERASK--NPKIPTGEIEILVEKLTILNNSELPP +pdb_id=4rmf, cha... G----DVLAAAHRLRAEFCVAVTGVVEVRPEGNENPEIPTGQIEVNATELTVLGESAPLP + +target FTIEDETDGGEELRMKYRYLDIRRNPVKEKLIFRHKIAQKVRNYLSDQGFIEVETPVLIK +pdb_id=4rmf, cha... FQLDEQ--AGEEARLKYRYLDLRREGPGNALRLRSKVNAAARSVLAEHDFVEIETPTLTR + +target STPEGARDFVVPSRMNPGQFYALPQSPQTFKQLLMVGGMDKYFQIVKCFRDEDLRADRQP +pdb_id=4rmf, cha... STPEGARDFLVPARLQPGSFYALPQSPQLFKQLLMVAGMERYYQIARCYRDEDFRADRQP + +target EFTQIDCEMAFVEQEDVMNIFEGLTQNLLKDIAGQEFGK-FPRMTFAEAMKKYGNDKPDI +pdb_id=4rmf, cha... EFTQLDMEMSFVEADDVIAISEQVLKAVWATI-GYDLPLPLPRISYEEAMRRFGSDKPDL + +target RFGMEFHELNDLVKGKDFKIFDEAELVVGINVEGCAEYTRKQIDELTDWIKRPQIGATGM +pdb_id=4rmf, cha... RFGIELVECTEYFKDTTFRVFQA-PYVGAVVMPGGASQPRRTLDGWQEFAKQ--RGHKGL + +target VWIKYQADGIVTSSVNKFYNEEDLKKIAEEFGAKPGDLMLVLSGNENKVRAQLSALRMEL +pdb_id=4rmf, cha... AYVLVGEDGTLGGPVAKNLSDAERDGLVAHVGANPGDCIFFAAGPAKGARALLGATRIEI + +target GNRLGLRKGNEFAPLWVIDFPLLEWDEDT----------QRYHAMHHPFTSPKPEDIHLL +pdb_id=4rmf, cha... AKRLDLIDPNAWAFTWVVDFPMFEAADEATAAGDVAVGSGAWTAMHHAFTAPKPDSVDTF + +target ENEAGKARANAYDLVINGNEIGGGSIRIFDKDLQAQMFSLLGFTPEEAEAQFGFLMNAFK +pdb_id=4rmf, cha... DSDPGNALSDAYDIVCNGNEIGGGSIRIHRRDIQERVFAMMGIDHDEAQEKFGFLLDAFS + +target YGAPPHGGLAFGFDRLVAVLDGNEVIRDYIAFPKNNSGRDVMIDAPASIANEQLDELALT +pdb_id=4rmf, cha... YGAPPHGGIAFGWDRITALLAGVDSIREVIAFPKSGGGVDPLTDAPAPITPQQRKESG-- + +target ININE +pdb_id=4rmf, cha... ----- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 8). +Initialized default backbone scoring for modelling. +Trying to merge 8 gap(s) with distance 0. +Trying to fill 8 gap(s) by database. +Resolved A.ASP61-(RSSA)-A.ALA66 by filling A.ASP59-(QDRSSA)-A.ALA66 (94 candidates, BB_DB) +Resolved A.LYS92-()-A.ASN93 by filling A.GLU88-(RASK)-A.ASN93 (119 candidates, BB_DB) +Resolved A.GLU124-(TD)-A.GLY127 by filling A.GLU122-(DETD)-A.GLY127 (66 candidates, BB_DB) +Resolved A.ILE270-(A)-A.GLY272 by filling A.LYS268-(DIAG)-A.GLN273 (78 candidates, BB_DB) +Resolved A.LYS277-()-A.PHE278 by filling A.PHE275-(GKF)-A.PRO279 (51 candidates, BB_DB) +Resolved A.GLU320-(A)-A.GLU322 by filling A.PHE318-(DEAE)-A.LEU323 (187 candidates, BB_DB) +Resolved A.ARG349-(PQ)-A.ILE352 by filling A.ARG349-(PQIGA)-A.THR355 (40 candidates, BB_DB) +Resolved A.THR446-()-A.GLN447 by filling A.TRP442-(DEDT)-A.GLN447 (71 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.84798e+12) +Perform energy minimization (iteration 2, energy: 21361.8) +No more stereo-chemical problems -> final energy: 17003.6 + + +Build model with the following alignment: +target MGSSHHHHHHSSGLVPRGSHMATKSVKRGVAYDVASPADLSALSTGMSWWYNWSPKPHDR +pdb_id=5u22, cha... ------------------------------------------------------------ + +target LAAYDYAGQYNVDFVPMVWNANLDDGQLKLYLLAHPGIRYLLVINEPNLVDQANMTPQAA +pdb_id=5u22, cha... ---------------------------------------GNEIWNEPDVTWK--DSNGLS + +target -AQLWPRLEQISAQ--TGVKLVGPAMNWGTMTGYGDPVAWLDAFYAAYASAHQGRDPQID +pdb_id=5u22, cha... FNQMWKQTYDLLRQIDPNEKIIGPSFSW-----Y--EENKMKNFLQFSKQ----NNCLPD + +target YLAFHWYDY--GLSSMLDRL----SRYG---KPFWVTEFANWHTLDDGLQIDSLEKQKQQ +pdb_id=5u22, cha... IIAWHELSGIDGVSSHFRSYRNLEKSLGISERPITINEYCDENHDL----EGQPGSSARF + +target MAEMVTMLERRSDV-FRYAWFTGRMTPDPHFSSLLDAEGRLTELGQYYLSLPYSE +pdb_id=5u22, cha... IGR----FERYKVDSGMITWWFVP-HPGR-LGSLLASDTQKGAGWYFY------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 14). +Initialized default backbone scoring for modelling. +Closed: A.ALA120-()-A.ALA121 by relaxing A.ALA120-(A)-A.GLN122 +Closed: A.TYR186-()-A.GLY187 by relaxing A.TRP183-(YDY)-A.GLY187 +Trying to merge 12 gap(s) with distance 0. +Merged gap A.TRP145-(GTMTG)-A.TYR151 and A.TYR151-(GD)-A.PRO154 into A.TRP145-(GTMTGYGD)-A.PRO154 +Trying to fill 11 gap(s) by database. +Resolved A.GLN112-(AN)-A.MET115 by filling A.LEU109-(VDQAN)-A.MET115 (170 candidates, BB_DB) +Resolved A.GLN133-()-A.THR134 by filling A.GLN133-(TGVKL)-A.VAL139 (111 candidates, BB_DB) +Resolved A.TRP145-(GTMTGYGD)-A.PRO154 by filling A.ASN144-(WGTMTGYGDP)-A.VAL155 (52 candidates, BB_DB) +Resolved A.SER167-(AHQG)-A.ARG172 by filling A.SER167-(AHQGRD)-A.PRO174 (59 candidates, BB_DB) +Resolved A.LEU195-()-A.SER196 by filling A.LEU195-(SRY)-A.GLY199 (42 candidates, BB_DB) +Resolved A.GLY199-()-A.LYS200 by filling A.LEU195-(SRYG)-A.LYS200 (41 candidates, BB_DB) +Resolved A.ASP214-(DGLQ)-A.ILE219 by filling A.LEU213-(DDGLQIDS)-A.LEU222 (148 candidates, BB_DB) +Resolved A.GLU231-(MVTM)-A.LEU236 by filling A.GLU231-(MVTMLER)-A.ARG239 (41 candidates, BB_DB) +Resolved A.VAL242-()-A.PHE243 by filling A.GLU237-(RRSDV)-A.PHE243 (42 candidates, BB_DB) +Resolved A.ARG251-(M)-A.THR253 by filling A.PHE248-(TGRM)-A.THR253 (42 candidates, BB_DB) +Resolved A.PRO256-(H)-A.PHE258 by filling A.THR253-(PDPH)-A.PHE258 (40 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 8.81665e+13) +Perform energy minimization (iteration 2, energy: 12675.2) +No more stereo-chemical problems -> final energy: 10253.3 + + +Build model with the following alignment: +target GAMAESFFSDFGLLWYLKELRKEEFWKFKELLKQPLEKFELKPIPWAELKKASKEDVAKL +pdb_id=4n1k, cha... -----SFFPDFGLLLYLEELNKEELNTFKLFLKETMEPEH-GLTPWNEVKKARREDLANL + +target LDKHYPGKQAWEVTLNLFLQINRKDLWTKAQEEMRNKLN +pdb_id=4n1k, cha... MKKYYPGEKAWSVSLKIFGKMNLKVLCERAKE------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.GLU40-(L)-A.LYS42 by filling A.GLU40-(LKPI)-A.PRO45 (58 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 135452) +No more stereo-chemical problems -> final energy: 8102.49 + + +Build model with the following alignment: +target QGTGCSVEIINSNQVSVGSGCARINSVTNIGDNQGRRWGVLANSSCGLST-TQNLPSGWS +pdb_id=2mm0, cha... ----CVANILNINEAVIATGCVPAGGELRIFVGSSHSYLIKATSSCGLSLTNQVFINGES + +target LRQTGFCNA +pdb_id=2mm0, cha... VQSGGRC-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Closed: A.THR50-()-A.THR51 by relaxing A.THR50-(T)-A.GLN52 +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.51763e+07) +No more stereo-chemical problems -> final energy: 2148.45 + + +Build model with the following alignment: +target GPGSDAEQRAVAKALFDAVNKHLS--NPFIEVEMRLGQFKVEED---------------- +pdb_id=3kyh, cha... ----DDLTKSVQDWVYATIYSIAPELRSFIELEMKFGVIIDAKGPDRVNPPVSSQCVFTE + +target --ANFTACVSTEDYERIKTYLMTEME------NSSMTRSVTHDVSLR---------GWRH +pdb_id=3kyh, cha... LDAHLTPNIDASLFKELSKYIRGISEVTENTGKFSIIESQTRDSVYRVG-----PRFLRM + +target TYATDENGNPTRCVSIVRKKRLFVKNIVVPLGAYNLRFAVSTETPGDLRFSGA---GPRA +pdb_id=3kyh, cha... STDI----KTGRVGQFIEKRHVAQLLLYSPKDSYDVKISLNLELPVPDNDPPEKYKSQSP + +target GHTRLKDRLSITDG--MFRYDMTQVTEKGV--------LMHEVEIEGVFSS--H--EKQL +pdb_id=3kyh, cha... ISERTKDRVSYIHNDSCTRIDITKVENH--------SETTHEVELEINTPALLNAFDNIT + +target TE-SWLEELLRRAMRLATLRTN +pdb_id=3kyh, cha... NDSKEYASLIRTFLNNGT---- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 11). +Initialized default backbone scoring for modelling. +Closed: A.GLU190-()-A.SER191 by relaxing A.GLU190-(S)-A.TRP192 +Trying to merge 10 gap(s) with distance 0. +Merged gap A.SER183-()-A.HIS184 and A.HIS184-()-A.GLU185 into A.SER183-(H)-A.GLU185 +Trying to fill 9 gap(s) by database. +Resolved A.SER24-()-A.ASN25 by filling A.LYS21-(HLS)-A.ASN25 (64 candidates, BB_DB) +Resolved A.ASP42-()-A.ALA43 by filling A.LYS38-(VEED)-A.ALA43 (44 candidates, BB_DB) +Resolved A.GLU66-()-A.ASN67 by filling A.MET65-(ENSS)-A.MET70 (82 candidates, BB_DB) +Resolved A.ARG81-()-A.GLY82 by filling A.VAL78-(SLRG)-A.TRP83 (89 candidates, BB_DB) +Resolved A.THR89-(DENG)-A.ASN94 by filling A.THR89-(DENGNPTR)-A.CYS98 (249 candidates, BB_DB) +Resolved A.ALA138-()-A.GLY139 by filling A.ALA138-(GPRA)-A.GLY143 (109 candidates, BB_DB) +Resolved A.GLY156-()-A.MET157 by filling A.THR154-(DGM)-A.PHE158 (62 candidates, BB_DB) +Resolved A.LYS168-(GV)-A.LEU171 by filling A.THR166-(EKGV)-A.LEU171 (43 candidates, BB_DB) +Resolved A.SER183-(H)-A.GLU185 by filling A.SER183-(HEKQ)-A.LEU188 (138 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.4402e+10) +No more stereo-chemical problems -> final energy: 1128.7 + + +Build model with the following alignment: +target MKLGVCYYPEHWPKSRWVEDAQHMRRIGIQYVRVGEFSWSTIEPTPGELHWEWLDESLDI +pdb_id=1kwk, cha... -MLGVCYYPEHWPKERWKEDARRMREAGLSHVRIGEFAWALLEPEPGRLEWGWLDEAIAT + +target LHSQGLKVILGTPTATPPKWLVDRHPSMLAKDEAGRVRGFGSRRHYTFASLEYREECRRM +pdb_id=1kwk, cha... LAAEGLKVVLGTPTATPPKWLVDRYPEILPVDREGRRRRFGGRRHYCFSSPVYREEARRI + +target VTMMAERYGHHPAVASWQTDNEYGCHDTVLSYAEADLAAFRLWLAEKYGTVEALNKAWGN +pdb_id=1kwk, cha... VTLLAERYGGLEAVAGFQTDNEYGCHDTVRCYCPRCQEAFRGWLEARYGTIEALNEAWGT + +target VFWSMDYRSFDEIELPNLTVTEANPSHRLDFQRCCSDQVVAFNKLQVDILREHSAGRDLV +pdb_id=1kwk, cha... AFWSQRYRSFAEVELPHLTVAEPNPSHLLDYYRFASDQVRAFNRLQVEILRAHAPGKFVT + +target HNYMGFFTAFDHHKVGQDLDVASWDSYPLGSLDKEPLYTEDEKHTYLRVGHPDAGAFHHD +pdb_id=1kwk, cha... HNFMGFFTDLDAFALAQDLDFASWDSYPLGFTDLMP-LPPEEKLRYARTGHPDVAAFHHD + +target LYRGCGNGRLWIMEQQPGPVNWAPHNPTPADGAVRLWTWEAFSHGAELVSYFRWRQAPFG +pdb_id=1kwk, cha... LYRGVGRGRFWVMEQQPGPVNWAPHNPSPAPGMVRLWTWEALAHGAEVVSYFRWRQAPFA + +target QEQMHAGLLRPDAQEAEAAKEATLVAQEVKVLAESIGLDADELMSLPSAGKVALMFDYDA +pdb_id=1kwk, cha... QEQMHAGLHRPDSAPDQGFFEAKRVAEELAAL----------ALPPVAQAPVALVFDYEA + +target CWSLDIQPQSRAYRYFFWCYRMYEAMRELGLSVDIVPSNAPLDMYELLVLPAQAHITPEL +pdb_id=1kwk, cha... AWIYEVQPQGAEWSYLGLVYLFYSALRRLGLDVDVVPPGASLRGYAFAVVPSLPIVREEA + +target QNRLNSY-QGVLLAGPRTGSKTETYQIPENLAPGPLASLLPLTVERVDALPEHTQPAVSG +pdb_id=1kwk, cha... LEAF-REAEGPVLFGPRSGSKTETFQIPKELPPGPLQALLPLKVVRVESLPPGLLEVAE- + +target RW-GAGKLKHWHEQIKTEL-PCLLKDDGGNPVLMGEGRHYYLGSCIDNTLLKASLAKLSE +pdb_id=1kwk, cha... GALGRFPLGLWREWV-EAPLKPLLTFQDGKGALYREGRYLYLAAWPSPELAGRLLSALAA + +target VAGLSTYYLPKGVRVRERGNVIFAFNYSSNTVVFEPQ-NAELVIGSMCLGAADVAIWKKQ +pdb_id=1kwk, cha... EAGLKVLSLPEGLRLRRRGTWVFAFNYGPEAVEAPASEGARFLLGSRRVGPYDLAVWE-- + +target HHHHHH +pdb_id=1kwk, cha... ------ + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 9). +Initialized default backbone scoring for modelling. +Closed: A.TYR487-()-A.GLN488 by relaxing A.TYR487-(QG)-A.VAL490 +Trying to merge 8 gap(s) with distance 0. +Trying to fill 8 gap(s) by database. +Resolved A.PRO276-(L)-A.TYR278 by filling A.GLU275-(PLY)-A.THR279 (52 candidates, BB_DB) +Failed at loop insertion (A.LEU392-(AESIGLDADE)-A.LEU403), only 26 candidates +Resolved A.LEU484-(N)-A.SER486 by filling A.LEU484-(NSYQG)-A.VAL490 (124 candidates, BB_DB) +Resolved A.SER538-(G)-A.ARG540 by filling A.SER538-(GRW)-A.GLY542 (63 candidates, BB_DB) +Resolved A.ILE553-(K)-A.THR555 by filling A.ILE553-(KTEL)-A.PRO558 (85 candidates, BB_DB) +Resolved A.GLN634-()-A.ASN635 by filling A.PRO633-(QNA)-A.GLU637 (41 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU392-(AESIGLDADE)-A.LEU403), only 26 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU392-(AESIGLDADE)-A.LEU403), only 26 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU392-(AESIGLDADE)-A.LEU403), only 26 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU392-(AESIGLDADE)-A.LEU403), only 26 candidates +Trying to fill 1 gap(s) by database. +Resolved A.LEU392-(AESIGLDADE)-A.LEU403 by filling A.VAL391-(LAESIGLDADEL)-A.MET404 (48 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 6.83643e+11) +Perform energy minimization (iteration 2, energy: 19587.9) +No more stereo-chemical problems -> final energy: 14801.9 + + +Build model with the following alignment: +target GPLGSLAQFFLLNEDDDDQPRGLTKEQIDNLAMRSFGENDALKTCSVCITEYTEGNKLRK +pdb_id=5zbu, cha... --------------------NRLRKDQLKKLPVHKFKKGDEYDVCAICLDEYEDGDKLRI + +target LPCSHEYHVHCIDRWLSE-NSTCPICRRAVLASGNRESVV +pdb_id=5zbu, cha... LPCSHAYHCKCVDPWLTKTKKTCPVCKQKVV--------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.GLU78-()-A.ASN79 by filling A.LEU76-(SEN)-A.SER80 (79 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 10618.1) +No more stereo-chemical problems -> final energy: 109.582 + + +Build model with the following alignment: +target AASSPLLIGDSVMVDIGNVFTKKIPNAQIDGKVGRQLVDATPIVKSQYKDYAKKGQKVVV +pdb_id=5ug1, cha... -ADGTMLIGDSVALRANTALQTALPGAQINAQVSVTTKTANEIML-NNSQNKFLPKTVVI + +target ELGTN-GAFTKDQLNELLDSFG-KADIYLVSIRVPRDYE------GRINKLIYEAAAARS +pdb_id=5ug1, cha... ATGVNNPENYKDDWDSIVKNLPKGHHMILVTPYEGDKTKETYAIVEKAAAYMRELAEKTP + +target NVHLVDWYKASAGHPE-YFAYDGIHLEYA------GSKALTDLIVKTMETHATN +pdb_id=5ug1, cha... YITIADWNQVAKEHPEIWAGTDQVHFGSESSTIEAGAKLYADTIATALQTAQD- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 6). +Initialized default backbone scoring for modelling. +Closed: A.ASN65-()-A.GLY66 by relaxing A.THR64-(NG)-A.ALA67 +Closed: A.GLY81-()-A.LYS82 by relaxing A.SER79-(FGKA)-A.ASP84 +Closed: A.GLU128-()-A.TYR129 by relaxing A.PRO127-(EY)-A.PHE130 +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.LYS45-(S)-A.GLN47 by filling A.VAL44-(KSQ)-A.TYR48 (72 candidates, BB_DB) +Resolved A.GLU97-()-A.GLY98 by filling A.VAL92-(PRDYE)-A.GLY98 (215 candidates, BB_DB) +Resolved A.ALA140-()-A.GLY141 by filling A.ILE135-(HLEYA)-A.GLY141 (41 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.36639e+15) +Perform energy minimization (iteration 2, energy: 14410.2) +No more stereo-chemical problems -> final energy: 12049 + + +Build model with the following alignment: +target MIICSVDIGIKNPAYAIFNYDNTSNTIKLIAIEKSDWTKNWERSVARDLTRYNPDVVILE +pdb_id=5e6f, cha... TIICSVDIGIKNPAYTIFRYEDS--KVSLIAIEKSDWSDNWEYNVTKDLTKYNPDIIVLE + +target KQGFKSPNSKIIYFIKGFFYNSNTKVIVRNPTFKGGSYRNRKKQSIDVFIQKISEYTDYK +pdb_id=5e6f, cha... KQGYRSPNAKIIYFIKGFFYNTNTSVIVRNPTFQGGSYSDRKKQSVITFMDKLS------ + +target NDILNKYTKLDDIANSFNLGLSYMESLLK +pdb_id=5e6f, cha... --------KLDDIADSFNLGIAYIES--- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Resolved A.THR23-(SN)-A.THR26 by filling A.TYR20-(DNTSN)-A.THR26 (149 candidates, BB_DB) +Failed at loop insertion (A.SER114-(EYTDYKNDILNKYT)-A.LYS129), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER114-(EYTDYKNDILNKYT)-A.LYS129), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER114-(EYTDYKNDILNKYT)-A.LYS129), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER114-(EYTDYKNDILNKYT)-A.LYS129), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER114-(EYTDYKNDILNKYT)-A.LYS129), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER114-(EYTDYKNDILNKYT)-A.LYS129), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.SER114-(EYTDYKNDILNKYT)-A.LYS129 by filling A.SER114-(EYTDYKNDILNKYT)-A.LYS129 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.39902e+14) +No more stereo-chemical problems -> final energy: 8229.76 + + +Build model with the following alignment: +target MKIVSWNINGIRATR----VGLKETLDSLDADIICLQETKVTRDLLD--EPSAIVEGYNS +pdb_id=2j63, cha... YKFITWNVAGLRGLLKKNASALRAFMEAEKPDVLCLQETKLNVDEADANATLGVVDGYSF + +target YFSFSRVRSGYSGVATFCKSSTT--PQAA--EEGLSGVFCNRTGSVGCYGNTEQFLEEEL +pdb_id=2j63, cha... VDHPCAFKRGYSGTRTYMKNSTTVKGLHARCTRGFALPSE-----------L------VE + +target QSLDQEGRAVLTQHRILNCED-KEETLTVINVYCPRADPEKPERKTYKLR-FYHLLQTRA +pdb_id=2j63, cha... GAGDEEGRVLTTFLSPDPD----SSRIALVNTYVANSG-MGLTRLPYRVQSFDPSMREYL + +target EAILQN------------------GGHVIILGDVNTSHRPLDHCD---PTDL--ETFEEN +pdb_id=2j63, cha... HRLDTWATENAA----------SSPHGFIWAGDLNVAERDYDRYYAGTFKSMQECSGFAP + +target PGRQWLNQFLGDPIPSQKGDSETVMPPSAGSGLFYDSFRYFHPTQKNAFTCWCSASGARQ +pdb_id=2j63, cha... EERMSFRETM-----Q--------------RTNSVDIFRQLYPQAGPVYSFWSQRINGRP + +target TNYGTRIDYILGNRELVESEFLDSVIMPEVEGSDHCPVKAFMKCQPIAANKCPPLCTKYL +pdb_id=2j63, cha... RNLGWRLDYFVVSSRLA-SYVVDCFPMPTVMGSDHCPFQMWMRH---------------- + +target PEFAGRQQKLLQFLVKKENTLGNTTEESSE +pdb_id=2j63, cha... ------------------------------ + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 15). +Initialized default backbone scoring for modelling. +Closed: A.ARG159-()-A.PHE160 by relaxing A.LEU158-(RF)-A.TYR161 +Trying to merge 14 gap(s) with distance 0. +Merged gap A.CYS90-(NRTGSVGCYGN)-A.THR102 and A.THR102-(EQFLEE)-A.GLU109 into A.CYS90-(NRTGSVGCYGNTEQFLEE)-A.GLU109 +Merged gap A.LEU215-(GDPIP)-A.SER221 and A.SER221-(QKGDSETVMPPSAG)-A.SER236 into A.LEU215-(GDPIPSQKGDSETVMPPSAG)-A.SER236 +Trying to fill 12 gap(s) by database. +Resolved A.ARG15-()-A.VAL16 by filling A.THR14-(RVGL)-A.LYS19 (66 candidates, BB_DB) +Resolved A.ASP43-()-A.GLU44 by filling A.ASP43-(EPSA)-A.ILE48 (90 candidates, BB_DB) +Resolved A.THR77-()-A.PRO78 by filling A.THR77-(PQAA)-A.GLU82 (57 candidates, BB_DB) +Failed at loop insertion (A.CYS90-(NRTGSVGCYGNTEQFLEE)-A.GLU109), only 0 candidates +Resolved A.CYS129-(EDK)-A.GLU133 by filling A.CYS129-(EDKE)-A.GLU134 (46 candidates, BB_DB) +Resolved A.ASP147-(P)-A.GLU149 by filling A.PRO144-(RADP)-A.GLU149 (41 candidates, BB_DB) +Resolved A.ASN174-()-A.GLY175 by filling A.ASN174-(GGHV)-A.ILE179 (41 candidates, BB_DB) +Resolved A.ASP195-()-A.PRO196 by filling A.ARG189-(PLDHCD)-A.PRO196 (47 candidates, BB_DB) +Resolved A.LEU199-()-A.GLU200 by filling A.LEU199-(ETFE)-A.GLU204 (80 candidates, BB_DB) +Failed at loop insertion (A.LEU215-(GDPIPSQKGDSETVMPPSAG)-A.SER236), only 0 candidates +Resolved A.VAL282-(E)-A.SER284 by filling A.LEU281-(VES)-A.GLU285 (90 candidates, BB_DB) +Trying to merge 2 gap(s) with distance 1. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.CYS90-(NRTGSVGCYGNTEQFLEE)-A.GLU109), only 0 candidates +Failed at loop insertion (A.LEU215-(GDPIPSQKGDSETVMPPSAG)-A.SER236), only 0 candidates +Trying to merge 2 gap(s) with distance 2. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.CYS90-(NRTGSVGCYGNTEQFLEE)-A.GLU109), only 0 candidates +Failed at loop insertion (A.LEU215-(GDPIPSQKGDSETVMPPSAG)-A.SER236), only 0 candidates +Trying to merge 2 gap(s) with distance 3. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.CYS90-(NRTGSVGCYGNTEQFLEE)-A.GLU109), only 0 candidates +Failed at loop insertion (A.LEU215-(GDPIPSQKGDSETVMPPSAG)-A.SER236), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.CYS90-(NRTGSVGCYGNTEQFLEE)-A.GLU109), only 0 candidates +Failed at loop insertion (A.LEU215-(GDPIPSQKGDSETVMPPSAG)-A.SER236), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.CYS90-(NRTGSVGCYGNTEQFLEE)-A.GLU109), only 0 candidates +Failed at loop insertion (A.LEU215-(GDPIPSQKGDSETVMPPSAG)-A.SER236), only 0 candidates +Trying to fill 2 gap(s) by Monte Carlo. +Resolved A.CYS90-(NRTGSVGCYGNTEQFLEE)-A.GLU109 by filling A.CYS90-(NRTGSVGCYGNTEQFLEEE)-A.LEU110 (6 candidates, BB) +Resolved A.LEU215-(GDPIPSQKGDSETVMPPSAG)-A.SER236 by filling A.LEU215-(GDPIPSQKGDSETVMPPSAG)-A.SER236 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 8.31872e+16) +Perform energy minimization (iteration 2, energy: 13810.9) +No more stereo-chemical problems -> final energy: 10923.7 + + +Build model with the following alignment: +target VQLAETGGGLAQAGGSLRLSCAASGSIFSINAMGWYRQAPGKERELVADISGSGRTNYAD +pdb_id=5f7l, cha... VQLQESGGGLVQPGGSLRLSCAASGSIYSLIAMGWYRQAPGKEHELVATISSGSTTYYAD + +target SVKGRFTISRDNAKNTVSLQMNSLKPEDTAVYYCNVVG---GSYYYDEYNYWGQGTQVTV +pdb_id=5f7l, cha... SVKGRFTISRDNAKNTLYLQMNSLKPEDTAMYYCAAYSDRLTDCSNCEADYWGQGTQVTV + +target SSEP +pdb_id=5f7l, cha... ---- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.GLY98-()-A.GLY99 by filling A.GLY98-(GSYYY)-A.ASP104 (98 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 60978.3) +Perform energy minimization (iteration 2, energy: 4616.96) +Perform energy minimization (iteration 3, energy: 3965.27) +Perform energy minimization (iteration 4, energy: 3620.18) +Perform energy minimization (iteration 5, energy: 3334.43) +No more stereo-chemical problems -> final energy: 3186.06 + + +Build model with the following alignment: +target MSYYHHHHHHDYDIPTTENLYFQGAMDPEFASLDRVKVLVLGDSGVGKSSLVHLLCHNQV +pdb_id=5u4v, cha... ---------------------------------DKVNLFILGKDGLAQ-----ELANE-I + +target LGNPSWTVGCSVDIRVHDYKEGTPEEKTYYIELWDVGGSVGSASSVKSTRAVFYN----S +pdb_id=5u4v, cha... R--TQST-DDEYA-----L-----DGKIYELDLRPVDA---------------------- + +target VNGIILVHDLTNKKSSQNLYRWSLEVLN-RDAVPTGVLVTNGDYDREQFADNQIPL-LVI +pdb_id=5u4v, cha... PHGCFCVFN--SIESLSFIGEFIGKIRTEASQI-----------------MANLPFTLIL + +target GTKLDQIHETKRHEVLIRTAFLAEDFNAEEINLDCTNPRSSAAGSSN---A---VKLSRF +pdb_id=5u4v, cha... AN--------NLPILRHQGQQLANKLQCP--FVDVP-------------RKFNETQIKQA + +target FDKVIEKRYFFREGNQI +pdb_id=5u4v, cha... LRGVLESVKH------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 15). +Initialized default backbone scoring for modelling. +Trying to merge 15 gap(s) with distance 0. +Merged gap A.ASP73-(IRVHD)-A.TYR79 and A.TYR79-(KEGTP)-A.GLU85 into A.ASP73-(IRVHDYKEGTP)-A.GLU85 +Merged gap A.THR210-(NPRSSAAGSSN)-A.ALA222 and A.ALA222-()-A.VAL223 into A.THR210-(NPRSSAAGSSNA)-A.VAL223 +Trying to fill 13 gap(s) by database. +Resolved A.LYS48-(SSLVH)-A.LEU54 by filling A.SER44-(GVGKSSLVH)-A.LEU54 (67 candidates, BB_DB) +Resolved A.ASN58-(Q)-A.VAL60 by filling A.LEU55-(CHNQ)-A.VAL60 (42 candidates, BB_DB) +Resolved A.LEU61-(GN)-A.PRO64 by filling A.VAL60-(LGNPSW)-A.THR67 (89 candidates, BB_DB) +Resolved A.THR67-(V)-A.GLY69 by filling A.PRO64-(SWTV)-A.GLY69 (98 candidates, BB_DB) +Failed at loop insertion (A.ASP73-(IRVHDYKEGTP)-A.GLU85), only 3 candidates +Failed at loop insertion (A.GLY98-(SVGSASSVKSTRAVFYNS)-A.VAL117), only 0 candidates +Resolved A.ASP125-(LT)-A.ASN128 by filling A.HIS124-(DLTN)-A.LYS129 (50 candidates, BB_DB) +Resolved A.ASN144-()-A.ARG145 by filling A.LEU143-(NRDA)-A.VAL148 (128 candidates, BB_DB) +Failed at loop insertion (A.VAL148-(PTGVLVTNGDYDREQFA)-A.ASP166), only 0 candidates +Resolved A.LEU171-()-A.LEU172 by filling A.ASN167-(QIPL)-A.LEU172 (60 candidates, BB_DB) +Resolved A.THR176-(KLDQIHET)-A.LYS185 by filling A.THR176-(KLDQIHET)-A.LYS185 (159 candidates, BB_DB) +Resolved A.GLU203-(EI)-A.ASN206 by filling A.PHE200-(NAEEI)-A.ASN206 (64 candidates, BB_DB) +Resolved A.THR210-(NPRSSAAGSSNA)-A.VAL223 by filling A.THR210-(NPRSSAAGSSNA)-A.VAL223 (131 candidates, BB_DB) +Trying to merge 3 gap(s) with distance 1. +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.ASP73-(IRVHDYKEGTP)-A.GLU85), only 3 candidates +Failed at loop insertion (A.GLY98-(SVGSASSVKSTRAVFYNS)-A.VAL117), only 0 candidates +Failed at loop insertion (A.VAL148-(PTGVLVTNGDYDREQFA)-A.ASP166), only 0 candidates +Trying to merge 3 gap(s) with distance 2. +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.ASP73-(IRVHDYKEGTP)-A.GLU85), only 3 candidates +Failed at loop insertion (A.GLY98-(SVGSASSVKSTRAVFYNS)-A.VAL117), only 0 candidates +Failed at loop insertion (A.VAL148-(PTGVLVTNGDYDREQFA)-A.ASP166), only 0 candidates +Trying to merge 3 gap(s) with distance 3. +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.ASP73-(IRVHDYKEGTP)-A.GLU85), only 3 candidates +Failed at loop insertion (A.GLY98-(SVGSASSVKSTRAVFYNS)-A.VAL117), only 0 candidates +Failed at loop insertion (A.VAL148-(PTGVLVTNGDYDREQFA)-A.ASP166), only 0 candidates +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.ASP73-(IRVHDYKEGTP)-A.GLU85), only 3 candidates +Failed at loop insertion (A.GLY98-(SVGSASSVKSTRAVFYNS)-A.VAL117), only 0 candidates +Failed at loop insertion (A.VAL148-(PTGVLVTNGDYDREQFA)-A.ASP166), only 0 candidates +Trying to fill 3 gap(s) by database. +Resolved A.ASP73-(IRVHDYKEGTP)-A.GLU85 by filling A.ASP73-(IRVHDYKEGTPE)-A.GLU86 (32 candidates, BB_DB) +Failed at loop insertion (A.GLY98-(SVGSASSVKSTRAVFYNS)-A.VAL117), only 0 candidates +Failed at loop insertion (A.VAL148-(PTGVLVTNGDYDREQFA)-A.ASP166), only 0 candidates +Trying to fill 2 gap(s) by Monte Carlo. +Resolved A.GLY98-(SVGSASSVKSTRAVFYNS)-A.VAL117 by filling A.GLY98-(SVGSASSVKSTRAVFYNS)-A.VAL117 (6 candidates, BB) +Resolved A.VAL148-(PTGVLVTNGDYDREQFA)-A.ASP166 by filling A.VAL148-(PTGVLVTNGDYDREQFAD)-A.ASN167 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 4.23913e+13) +No more stereo-chemical problems -> final energy: 12048.1 + + +Build model with the following alignment: +target MNHKVHHHHHHLQENLYFQGMGAEPQQLHVVFFPIMAHGHMIPTLDIARLFAA-RNVRAT +pdb_id=6jtd, cha... -------------------------SKPHVFLLASPGMGHLIPFLELSKRLVTLNTLQVT + +target IITTP-L-N---AHTFTKAIEMGKKNGSPTIHLELFKFPAQDVGLPEGCENLEQALGSSL +pdb_id=6jtd, cha... LFIVSNEATKARSHLMESSNN-----FHPDLELVDLTPA----NLSELLST--D---ATV + +target IEKFFKGVGLLREQLEAYLEKT--RPNCLVADMFFPWATDSAAKFNIPRLVFHGTSFFSL +pdb_id=6jtd, cha... FKRIFLITQAAIKDLESRISSMSTPPAALIVDVFSMDAFPVADRFGIKKYVFVTLNAWFL + +target CALEVVRLYEP-HK-NVSSDEELFSLPLFPHDIKMMRLQLPEDVWKHEKAEGKTRLKLIK +pdb_id=6jtd, cha... ALTTYVRTLDREIEGEYVDLPEPIAIPGCKP---LRPEDVFDPMLSRSSDGYRPYL-GMS + +target ESELKSYGVIVNSFYELEPNYAEFFRKEL------GRRAWNIGPVSLCNRSTEDKAQRGK +pdb_id=6jtd, cha... ERLTKADGLLLNTWEALEPVSLKALRENEKLNQIMTPPLYPVGPVARTTV---Q------ + +target QTSIDEHECLKWLNSKKKNSVIYICFGSTAHQIAPQLYEIAMALEASGQEFIWVVRNNN- +pdb_id=6jtd, cha... --EVVGNECLDWLSKQPTESVLYVALGSGGIISYKQMTELAWGLEMSRQRFIWVVRLPTM + +target ---N-----NDD-D-DDDSWLPRGFEQRVEGKGLIIRGWAPQVLILEHEAIGAFVTHCGW +pdb_id=6jtd, cha... EKDGACRFFSDVNVKGPLEYLPEGFLDRNKELGMVLPNWGPQDAILAHPSTGGFLSHCGW + +target NSTLEGITAGVPMVTWPIFAEQFYNEKLVNQILKIGVPVGANKWSRETSIEDVIKKDAIE +pdb_id=6jtd, cha... NSSLESIVNGVPVIAWPLYAEQKMNATLLTEELGVAVRPEVLPT------KAVVSRDEIE + +target KALREIMVGDEAEERRSRAKKLKEMAWKAVEEGGSSYSDLSALIEELRGYHA +pdb_id=6jtd, cha... KMVRRVIESKEGKMKRNRARSVQSDALKAIEKGGSSYNTLIEVAKEFEKNH- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 21). +Initialized default backbone scoring for modelling. +Closed: A.THR136-()-A.ARG137 by relaxing A.GLU134-(KTR)-A.PRO138 +Closed: A.PRO183-()-A.HIS184 by relaxing A.GLU182-(PH)-A.LYS185 +Closed: A.LYS185-()-A.ASN186 by relaxing A.HIS184-(KN)-A.VAL187 +Trying to merge 18 gap(s) with distance 0. +Merged gap A.PRO64-()-A.LEU65 and A.LEU65-()-A.ASN66 into A.PRO64-(L)-A.ASN66 +Merged gap A.PRO64-(L)-A.ASN66 and A.ASN66-()-A.ALA67 into A.PRO64-(LN)-A.ALA67 +Merged gap A.ASN105-(LE)-A.GLN108 and A.GLN108-(ALG)-A.SER112 into A.ASN105-(LEQALG)-A.SER112 +Merged gap A.ARG274-(STE)-A.ASP278 and A.ASP278-(KAQRGKQT)-A.SER287 into A.ARG274-(STEDKAQRGKQT)-A.SER287 +Merged gap A.ASN343-()-A.ASN344 and A.ASN344-()-A.ASN345 into A.ASN343-(N)-A.ASN345 +Merged gap A.ASP347-()-A.ASP348 and A.ASP348-()-A.ASP349 into A.ASP347-(D)-A.ASP349 +Trying to fill 12 gap(s) by database. +Resolved A.ALA53-()-A.ARG54 by filling A.ALA53-(RNVR)-A.ALA58 (60 candidates, BB_DB) +Resolved A.PRO64-(LN)-A.ALA67 by filling A.ILE61-(TTPLN)-A.ALA67 (62 candidates, BB_DB) +Resolved A.GLU75-(MGKKN)-A.GLY81 by filling A.GLU75-(MGKKNGSPT)-A.ILE85 (41 candidates, BB_DB) +Resolved A.PRO93-(AQDV)-A.GLY98 by filling A.PRO93-(AQDVGL)-A.PRO100 (200 candidates, BB_DB) +Resolved A.ASN105-(LEQALG)-A.SER112 by filling A.ASN105-(LEQALGS)-A.SER113 (48 candidates, BB_DB) +Resolved A.HIS201-(DIK)-A.MET205 by filling A.LEU198-(FPHDIK)-A.MET205 (59 candidates, BB_DB) +Resolved A.LEU226-(K)-A.LEU228 by filling A.LEU226-(KLI)-A.LYS230 (41 candidates, BB_DB) +Resolved A.LEU259-()-A.GLY260 by filling A.GLU258-(LGRRA)-A.TRP264 (52 candidates, BB_DB) +Failed at loop insertion (A.ARG274-(STEDKAQRGKQT)-A.SER287), only 1 candidates +Resolved A.ASN343-(N)-A.ASN345 by filling A.VAL339-(RNNNN)-A.ASN345 (62 candidates, BB_DB) +Resolved A.ASP347-(D)-A.ASP349 by filling A.ASN345-(DDDD)-A.ASP350 (188 candidates, BB_DB) +Resolved A.TRP437-(SRETSI)-A.GLU444 by filling A.ALA434-(NKWSRETSI)-A.GLU444 (41 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ARG274-(STEDKAQRGKQT)-A.SER287), only 1 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ARG274-(STEDKAQRGKQT)-A.SER287), only 1 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ARG274-(STEDKAQRGKQT)-A.SER287), only 1 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ARG274-(STEDKAQRGKQT)-A.SER287), only 1 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ARG274-(STEDKAQRGKQT)-A.SER287), only 1 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.ARG274-(STEDKAQRGKQT)-A.SER287 by filling A.ARG274-(STEDKAQRGKQTS)-A.ILE288 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 4.44107e+13) +Perform energy minimization (iteration 2, energy: 26761.7) +No more stereo-chemical problems -> final energy: 21660 + + +Build model with the following alignment: +target NTIRVFLPNKQRTVVNVRNGMSLHDCLMKALKVRGLQPECCAVFRLLQEHKGKKARLDWN +pdb_id=6nyb, cha... ------------------------------------------------------------ + +target TDAASLIGEELQVDFLDHVPLTTHNFARKTFLKLAFCDICQKFLLNGFRCQTCGYKFHEH +pdb_id=6nyb, cha... ---------------------TTHNFVRKTFFTLAFCDFCRKLLFQGFRCQTCGYKFHQR + +target CSTKVPTMCVDW +pdb_id=6nyb, cha... CSTEVPLMCV-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 11960.5) +No more stereo-chemical problems -> final energy: 4175.88 + + +Build model with the following alignment: +target GAMGIELFVKAGIDGESIGNCPFSQRLFMILWLKGVVFNVTTVDLKRKPADLHNLAPGTH +pdb_id=6erz, cha... ----ITLFVKAGYDGESIGNCPFSQRLFMILWLKGVIFNVTTVDL-------------TN + +target PPFLTFNGDVKTDVNKIEEFLEETLTPEKYPKLAAKHRESNTAGIDIFSKFSAYIKNTKQ +pdb_id=6erz, cha... PPFMTFDGEVKTDVNKIEEFLEEKLVPPRYPKLGTQHPESNSAGNDVFAKFSAFIKNTKK + +target QNNAALERGLTKALKKLDDYLNTPLPEEIDANTCGEDKGSRRKFLDGDELTLADCNLLPK +pdb_id=6erz, cha... DANEIYEKNLLRALKKLDSYLNSPLPDEIDADSSEDVTVSQRKFLDGDELTLADCNLLPK + +target LHVVKIVAKKYRNYDIPAEMTGLWRYLKNAYARDEFTNTCAADSEIELAYADVAKRLSRS +pdb_id=6erz, cha... LHIIKIVAKKYRDFEFPSEMTGIWRYLNNAYARDEFTNTCPADREIEHAYSDAAKRMK-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU45-(KRKPADLHNLAPG)-A.THR59), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU45-(KRKPADLHNLAPG)-A.THR59), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU45-(KRKPADLHNLAPG)-A.THR59), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU45-(KRKPADLHNLAPG)-A.THR59), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU45-(KRKPADLHNLAPG)-A.THR59), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU45-(KRKPADLHNLAPG)-A.THR59), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.LEU45-(KRKPADLHNLAPG)-A.THR59 by filling A.ASP44-(LKRKPADLHNLAPG)-A.THR59 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 305550) +No more stereo-chemical problems -> final energy: 8961.06 + + +Build model with the following alignment: +target ADTLDNVNLVSSPVHSGFLVSFMVDARGGSMRGSRHHGMRIIIPPRKCTAPTRITCRLVK +pdb_id=4d8o, cha... ---------------SGFLVSFMVDARGGAMRGCRHNGLRIIIPPRKCTAPTRVTCRLVK + +target RHKLANPPPMVEGEGLASRLVEMGPAGAQFLGPVIVEIPHFGSMRGKERELIVLRSENGE +pdb_id=4d8o, cha... RHRLATMPPMVEGEGLASRLIEVGPSGAQFLGPVIVEIPHFAALRGKERELVVLRSENGD + +target TWKEHQFDSKNEDLSELLNGMDEELDSPEELGTKRICRIITKDFPQYFAVVSRIKQESNQ +pdb_id=4d8o, cha... SWKEHFCDY----------GMDEVLDSPEDLEKKRICRIITRDFPQYFAVVSRIKQDSNL + +target IGPEGGILSSTTVPLVQASFPEGALTKRIRVGLQAQPVPEETVKKILGNKATFSPIVTVE +pdb_id=4d8o, cha... IGPEGGVLSSTVVPQVQAVFPEGALTKRIRVGLQAQPMHSELVKKILGNKATFSPIVTLE + +target PRRRKFHKPITMTIPVPPPSGEGVSNGYKGDTTPSLRLLCSITGGTSPAQWEDITGTTPL +pdb_id=4d8o, cha... PRRRKFHKPITMTIPVPKA---------SGD-APTLRLLCSITGGTTPAQWEDITGTTPL + +target TFIKDCVSFTTNVSARFWLADCHQVLETVGLASQLYRELICVPYMAKFVVFAKTNDPVES +pdb_id=4d8o, cha... TFVNECVSFTTNVSARFWLIDCRQIQESVTFASQVYREIICVPYMAKFVVFAKSHDPIEA + +target SLRCFCMTDDRVDKTLEQQENFEEVARSKDIEVLEGKPIYVDCYGNLAPLTKGGQQLVFN +pdb_id=4d8o, cha... RLRCFCMTDDKVDKTLEQQENFAEVARSRDVEVLEGKPIYVDCFGNLVPLT---QHHIFS + +target FYSFKENRLPFSIKVRDTSQEPCGRLSFLKEPKTTKGLPQTAVCNLNITLPAHKKAEKAD +pdb_id=4d8o, cha... FFAFKENRLPLFVKVRDTTQEPCGRLSFMKEP-------HQAICNLNITLPIYT------ + +target RRQSFTSLALR +pdb_id=4d8o, cha... ----------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 5). +Initialized default backbone scoring for modelling. +Trying to merge 5 gap(s) with distance 0. +Trying to fill 5 gap(s) by database. +Resolved A.SER129-(KNEDLSELLN)-A.GLY140 by filling A.SER129-(KNEDLSELLN)-A.GLY140 (319 candidates, BB_DB) +Resolved A.PRO259-(SGEGVSNGY)-A.LYS269 by filling A.PRO257-(PPSGEGVSNGY)-A.LYS269 (85 candidates, BB_DB) +Resolved A.ASP271-(T)-A.THR273 by filling A.GLY270-(DTT)-A.PRO274 (41 candidates, BB_DB) +Resolved A.THR411-(KGG)-A.GLN415 by filling A.THR411-(KGGQ)-A.GLN416 (46 candidates, BB_DB) +Resolved A.PRO452-(KTTKGLP)-A.GLN460 by filling A.PRO452-(KTTKGLP)-A.GLN460 (50 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 4.87055e+15) +Perform energy minimization (iteration 2, energy: 13158.6) +No more stereo-chemical problems -> final energy: 10307.5 + + +Build model with the following alignment: +target MGSSHHHHHHSSGLVPRGSHMSHWYDHAIIYQIYPKSFQDSNDDGIGDLNGIRKRIPYLQ +pdb_id=4gin, cha... -----------------------WWKSAVFYQVYPRSFKDTNGDGIGDFKGLTEKLDYLK + +target NLGVNAVWLNPVFVSPQVDNGYDVSNYFAIDSHMGTMEDMENLIKDLHKAGIHIIMDFVL +pdb_id=4gin, cha... GLGIDAIWINPHYASPNTDNGYDISDYREVMKEYGTMEDFDRLMAELKKRGMRLMVDVVI + +target NHTSDQHPWFQDAIKNPDSLYRDYYIF-AGHDNKQPNNWGSFFGGSVWEPDPAGTGQSYF +pdb_id=4gin, cha... NHSSDQHEWFKSSRASKDNPYRDYYFWRDGKDGHEPNNYPSFFGGSAWEKDPV-TGQYYL + +target HLFDKRMPDLNWKNPEVRHAMLEIAEFWLKKGIDGLRLDAFIHIGKADLRQNYPAMDDKP +pdb_id=4gin, cha... HYFGRQQPDLNWDTPKLREELYAMLRFWLDKGVSGMRFDTVATYSKTPGFPDLTP--EQM + +target VIAEPFFANLPQVQEWMRPFCEQIKEDYPDALLLGEAASASVNLAVDYTNKRNHLMDCVI +pdb_id=4gin, cha... KNFAEAYTQGPNLHRYLQEMHEKVFDH-YDAVTAGEIFGAPLNQVPLFIDSRRKELDMAF + +target TFRYFTEDDSKIDKSYSAQYQPKELDLTAFKQNQVVWQQTLADISQPTLYWNNHDMARLA +pdb_id=4gin, cha... TFDLICYDRA------LDRWHTIPRTLADFRQTIDKVDAIAGEYGWNTFFLGNHDNPRAV + +target TRIAKT-----STQAKSLAMLMYLQRGIPIIYYGEELGLKNLHFTSVDQFEDQTVAPWIK +pdb_id=4gin, cha... SHFGDDRPQWREASAKALATVTLTQRGTPFIFQGDELGMTNYPFKTLQDFDDIEVKGFFQ + +target EAQKAG-ISRDAAFAMVSDTHKLPARGPMPWNDTENNGFTSAKPWLNGISQD--DVTVAN +pdb_id=4gin, cha... DYVETGKATAEELLTNVALTSRDNARTPFQWDDSANAGFTTGKPWLK-VNPNYTEINAAR + +target EVNSDNSMFTFYKNMLNLKKE-KLFQDGTYYMIS-TGKDSYVYQRDLGNESAIVAVSLSN +pdb_id=4gin, cha... EIGDPKSVYSFYRNLISIRHETPALSTGSYRDIDPSNADVYAYTRSQDGETYLVVVNFKA + +target KKISIDLPEE-Y-IKELLKA-GEYQL-T--N-GKLTLMPYAGVVLKKEN +pdb_id=4gin, cha... EPRSFTLPDGMHIAET--LIESSSPAAPAAGAASLELQPWQSGIYKVK- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 18). +Initialized default backbone scoring for modelling. +Closed: A.GLY420-()-A.ILE421 by relaxing A.GLY420-(I)-A.SER422 +Closed: A.ASP465-()-A.ASP466 by relaxing A.ASP465-(DV)-A.THR468 +Closed: A.SER504-()-A.THR505 by relaxing A.SER504-(T)-A.GLY506 +Closed: A.ASN554-()-A.GLY555 by relaxing A.ASN554-(GK)-A.LEU557 +Trying to merge 14 gap(s) with distance 0. +Merged gap A.GLU539-()-A.TYR540 and A.TYR540-()-A.ILE541 into A.GLU539-(Y)-A.ILE541 +Merged gap A.LEU552-()-A.THR553 and A.THR553-()-A.ASN554 into A.LEU552-(T)-A.ASN554 +Trying to fill 12 gap(s) by database. +Resolved A.PHE147-()-A.ALA148 by filling A.PHE147-(AGHD)-A.ASN152 (49 candidates, BB_DB) +Resolved A.ALA172-(G)-A.THR174 by filling A.ALA172-(GTG)-A.GLN176 (54 candidates, BB_DB) +Resolved A.ALA234-(MD)-A.ASP237 by filling A.ASN231-(YPAMD)-A.ASP237 (44 candidates, BB_DB) +Resolved A.ASP266-(Y)-A.PRO268 by filling A.ASP266-(YPDA)-A.LEU271 (136 candidates, BB_DB) +Resolved A.SER309-(KIDKSY)-A.SER316 by filling A.SER309-(KIDKSYSAQ)-A.TYR319 (50 candidates, BB_DB) +Resolved A.THR365-()-A.SER366 by filling A.ILE362-(AKTST)-A.GLN368 (62 candidates, BB_DB) +Resolved A.ASN460-(G)-A.ILE462 by filling A.TRP458-(LNGI)-A.SER463 (80 candidates, BB_DB) +Resolved A.GLU492-()-A.LYS493 by filling A.GLU492-(KLF)-A.GLN496 (69 candidates, BB_DB) +Resolved A.GLU539-(Y)-A.ILE541 by filling A.ASP535-(LPEEY)-A.ILE541 (197 candidates, BB_DB) +Resolved A.GLU543-(LL)-A.LYS546 by filling A.GLU543-(LLKA)-A.GLY548 (73 candidates, BB_DB) +Resolved A.LEU552-(T)-A.ASN554 by filling A.GLU549-(YQLTNG)-A.LYS556 (85 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.11313e+15) +Perform energy minimization (iteration 2, energy: 40990.2) +Perform energy minimization (iteration 3, energy: 32564) +No more stereo-chemical problems -> final energy: 29871.9 + + +Build model with the following alignment: +target APQQGTNVNDKVHFSNIDIAIDKGHVNQTTGKTEFWATSSDVLKLKANYTIDDSVKEGDT +pdb_id=1r17, cha... ----GSNVNHLIKVTDQSIT--EGYD---DSDGIIKAHDAENLIYDVTFEVDDKVKSGDT + +target FTFKYGQYFRPGSVRLPSQTQNLYNAQGNIIAKGIYDSTTNTTTYTFTNYVDQYTNVRGS +pdb_id=1r17, cha... MTVNIDKNTVPSDLTDSFAIPKIKDNSGEIIATGTYDNTNKQITYTFTDYVDKYENIKAH + +target FEQVAFAKRKNATTDKTAYKMEVTLGNDTYSEEIIVDYGNKKAQ---PLISSTNYINNED +pdb_id=1r17, cha... LKLTSYIDKSKVPNNNTKLDVEYKTALSSVNKTITVEYQKPNENRTANLQSMFTNIDTKN + +target LSRNMTAYVNQPKNTYTKQTFVTNLTG-----YKFNPNAKNFKIYEVTDQNQFVDSFTP- +pdb_id=1r17, cha... HTVEQTIYINPLRYSAKETNVN--ISGNGDEGSTIIDDSTIIKVYKVGDNQNLPDSNRIY + +target DTSKLKDVTDQFDVIYSNDNKTATVDLMKGQTSSNKQYIIQQVAYPDNSSTDNGKIDYTL +pdb_id=1r17, cha... DYSEYEDVTNDDYAQLGNN-NDVNINF--GNID--SPYIIKVISKYDPNKDDYTTIQQTV + +target D---------TDKTKYSWSNSYSNVNGSSTANGDQKK +pdb_id=1r17, cha... TMQTTINEYTGEFRTASYDNTIAFSTSSGQGQGDLP- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 10). +Initialized default backbone scoring for modelling. +Trying to merge 10 gap(s) with distance 0. +Trying to fill 10 gap(s) by database. +Resolved A.ALA20-(ID)-A.LYS23 by filling A.ALA20-(IDKGH)-A.VAL26 (66 candidates, BB_DB) +Resolved A.VAL26-(NQT)-A.THR30 by filling A.HIS25-(VNQTT)-A.GLY31 (42 candidates, BB_DB) +Resolved A.GLN164-()-A.PRO165 by filling A.LYS162-(AQPL)-A.ILE167 (45 candidates, BB_DB) +Resolved A.VAL199-(TN)-A.LEU202 by filling A.THR197-(FVTN)-A.LEU202 (119 candidates, BB_DB) +Resolved A.GLY204-()-A.TYR205 by filling A.THR203-(GYKFNP)-A.ASN210 (46 candidates, BB_DB) +Resolved A.PRO231-()-A.ASP232 by filling A.ASP227-(SFTPD)-A.THR233 (101 candidates, BB_DB) +Resolved A.ASP250-(N)-A.LYS252 by filling A.TYR247-(SNDN)-A.LYS252 (64 candidates, BB_DB) +Resolved A.LEU258-(MK)-A.GLY261 by filling A.ASP257-(LMKG)-A.GLN262 (43 candidates, BB_DB) +Resolved A.SER264-(SN)-A.LYS267 by filling A.THR263-(SSNKQ)-A.TYR269 (54 candidates, BB_DB) +Resolved A.ASP292-()-A.THR293 by filling A.ASP292-(TDKTK)-A.TYR298 (151 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.25243e+16) +Perform energy minimization (iteration 2, energy: 25695.1) +No more stereo-chemical problems -> final energy: 20624.6 + + +Build model with the following alignment: +target MQPTGREGSRALSRRYLRRLLLLLLLLLLRQPVTRAETTPGAPRALSTLGSPSLFTTPGV +pdb_id=1itu, cha... ------------------------------------------------------------ + +target PSALTTPGLTTPGTPKTLDLRGRAQALMRSFPLVDGHNDLPQVLRQRYKNVL--QDVNLR +pdb_id=1itu, cha... -------------------FRDEAERIMRDSPVIDGHNDLPWQLLDMFNNRLQDERANLT + +target NFSHGQTSLDRLRDGLVGAQFWSASVSCQSQDQTAVRLALEQIDLIHRMCASYSE-LELV +pdb_id=1itu, cha... TLAGTHTNIPKLRAGFVGGQFWSVYTPCDTQNKDAVRRTLEQMDVVHRMCRMYPETFLYV + +target TSAEGLN---SSQKLACLIGVEGGHSLDSSLSVLRSFYVLGVRYLTLTFTCSTPWAESST +pdb_id=1itu, cha... TSSAGIRQAFREGKVASLIGVEGGHSIDSSLGVLRALYQLGMRYLTLTHSCNTPWADNWL + +target KFRHHMYTNVSGLTSFGEKVVEELNRLGMMIDLSYASDTLIRRVLEVSQAPVIFSHSAAR +pdb_id=1itu, cha... VDTGDSEPQSQGLSPFGQRVVKELNRLGVLIDLAHVSVATMKATLQLSRAPVIFSHSSAY + +target AVCDNLLNVPDDILQLLKKNGGIVMVTLSMGVLQCNLLANVSTVADHFDHIRAVIGSEFI +pdb_id=1itu, cha... SVCASRRNVPDDVLRLVKQTDSLVMVNFYNNYISCTNKANLSQVADHLDHIKEVAGARAV + +target GIGGNYDGTGRFPQGLEDVSTYPVLIEELLSRSWSEEELQGVLRGNLLRVFRQVEKVREE +pdb_id=1itu, cha... GFGGDFDGVPRVPEGLEDVSKYPDLIAELLRRNWTEAEVKGALADNLLRVFEAVEQASNL + +target SRAQSPVEAEFPYGQLSTSCHSHLVPQNGHQATHLEVTKQPTNRVPWRSSNASPYLVPGL +pdb_id=1itu, cha... --TQAPEEEPIPLDQLGGSCRTHY------------------------------------ + +target VAAATIPTFTQWLC +pdb_id=1itu, cha... -------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Closed: A.GLU173-()-A.LEU174 by relaxing A.TYR171-(SEL)-A.GLU175 +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.LEU112-()-A.GLN113 by filling A.ARG107-(YKNVL)-A.GLN113 (193 candidates, BB_DB) +Resolved A.ASN184-()-A.SER185 by filling A.ASN184-(SSQK)-A.LEU189 (62 candidates, BB_DB) +Resolved A.GLU414-(SR)-A.ALA417 by filling A.VAL411-(REESR)-A.ALA417 (82 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 7.39659e+21) +Perform energy minimization (iteration 2, energy: 3696.26) +No more stereo-chemical problems -> final energy: 1311.04 + + +Build model with the following alignment: +target GSHMGTE---------------DLKYSLERLREILERLEENPSEKQIVEAIRAIVENNAQ +pdb_id=5j0h, cha... ------KYELRRALEELEKALRELKKSLDELERSLEELEKNPSEDALVENNRLNVENNKI + +target IVEAIRAIVENNAQIVENNRAIIEALEAIGGGTKILEEMKKQLKDLKRSLERG +pdb_id=5j0h, cha... IVEVLRIIAE------------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5209.47) +No more stereo-chemical problems -> final energy: -1703.44 + + +Build model with the following alignment: +target MDPKISEMHPALRLVDPQIQLAVTRMENAVGRDQNNVGPKVYPIILRLGSPLSLNMARKT +pdb_id=2cme, cha... -------VPPALHLVDPQIQLTITR-----------ADPKVYPIILRLGSNLSLSMARRN + +target LNSLEDKAFQLTPIAVQMTKLATTEELPDEFVVVTVK +pdb_id=2cme, cha... LDSLEARAFQSTPIVVQMTKLATTEELPDEFVVVTAK + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ARG25-(MENAVGRDQNN)-A.VAL37), only 14 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ARG25-(MENAVGRDQNN)-A.VAL37), only 14 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ARG25-(MENAVGRDQNN)-A.VAL37), only 14 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ARG25-(MENAVGRDQNN)-A.VAL37), only 14 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ARG25-(MENAVGRDQNN)-A.VAL37), only 14 candidates +Trying to fill 1 gap(s) by database. +Resolved A.ARG25-(MENAVGRDQNN)-A.VAL37 by filling A.THR24-(RMENAVGRDQNN)-A.VAL37 (18 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 28526.1) +No more stereo-chemical problems -> final energy: 4428.18 + + +Build model with the following alignment: +target MNHKVHHHHHHMKANQVQPLNKYPVVFVHGFLGLVGDNAPALYPNYWGGNKFKVIEELRK +pdb_id=4fdm, cha... ----------------------APIVLLHGFTGWGREEM--FGFKYWGGVRGDIEQWLND + +target QGYNVHQASVSAFGSNYDRAVQLYYYIKGGRVDYGAAHAAKYGHERYGKTYKGIMPNWEP +pdb_id=4fdm, cha... NGYRTYTLAVGPLSSNWDRACEAYAQLVGGTVDYGAAHAAKHGHARFGRTYPGLLPELKR + +target GKKVHLVGHSMGGQTIRLMEEFLRNGNKEEIAYHQAHGGEISPLFTGGHNNMVASITTLA +pdb_id=4fdm, cha... GGRIHIIAHSQGGQTARMLVSLLENGSQEEREYAKAHNVSLSPLFEGGH-HFVLSVTTIA + +target TPHNGSQAADKFGNTEA---VRKIMFALNRFMGNKY---SNIDLGLTQWGFKQLPNESYI +pdb_id=4fdm, cha... TPHDGTTLVNMVDFTDRFFDLQKAVLEAAAVASNVPYTSQVYDFKLDQWGLRRQPGESFD + +target DYIKRVSKSKIWTSDDNAAYDLTLDGSAKLNNMTSMNPNITYTTYTGVSSHTG-PLGYEN +pdb_id=4fdm, cha... HYFERLKRSPVWTSTDTARYDLSVSGAEKLNQWVQASPNTYYLSFSTERTYRGALTGNHY + +target PDLGTFFL-MDTTSRIIGHDA------REEWRKNDGVVPVISS---LHPSNQPFVNVTNN +pdb_id=4fdm, cha... PELGMNAFSAVVCAPFLGSYRNPTLGIDDRWLENDGIVNTVSMNGPKRGSSDRIVPYDG- + +target EPATRRGIWQVKPILQGWDHVDFIGVDFLDFKRKGSELANFYIGIINDLLSVEATEGKGT +pdb_id=4fdm, cha... --TLKKGVWNDMGT-YNVDHLEIIGVDPNP----SFDIRAFYLRLAEQLAS--------- + +target QLKAS +pdb_id=4fdm, cha... ----- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 11). +Initialized default backbone scoring for modelling. +Closed: A.ALA197-()-A.VAL198 by relaxing A.GLU196-(AV)-A.ARG199 +Closed: A.GLY287-()-A.PRO288 by relaxing A.GLY287-(P)-A.LEU289 +Closed: A.LEU301-()-A.MET302 by relaxing A.PHE300-(LM)-A.ASP303 +Trying to merge 8 gap(s) with distance 0. +Trying to fill 8 gap(s) by database. +Resolved A.ALA39-(PA)-A.LEU42 by filling A.ALA39-(PALYPN)-A.TYR46 (49 candidates, BB_DB) +Resolved A.HIS169-(N)-A.ASN171 by filling A.HIS169-(NNM)-A.VAL173 (43 candidates, BB_DB) +Resolved A.TYR213-()-A.SER214 by filling A.MET209-(GNKYS)-A.ASN215 (82 candidates, BB_DB) +Resolved A.ALA313-()-A.ARG314 by filling A.ILE309-(GHDAR)-A.GLU315 (48 candidates, BB_DB) +Resolved A.SER329-()-A.LEU330 by filling A.SER329-(LHPSN)-A.GLN335 (41 candidates, BB_DB) +Resolved A.ASN342-(NEP)-A.ALA346 by filling A.THR341-(NNEPA)-A.THR347 (42 candidates, BB_DB) +Resolved A.ILE357-(L)-A.GLN359 by filling A.ILE357-(LQGW)-A.ASP362 (46 candidates, BB_DB) +Resolved A.ASP373-(FKRK)-A.GLY378 by filling A.ASP370-(FLDFKRK)-A.GLY378 (292 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.28523e+19) +Perform energy minimization (iteration 2, energy: 23649.8) +No more stereo-chemical problems -> final energy: 18185.7 + + +Build model with the following alignment: +target MAHHHHHHMSKTPLSIAHPWHGPVLTRDDYESLCCYIEITPADSVKFELDKETGILKVDR +pdb_id=3q5v, cha... -----------------NPFHELEPGPEVPEVVYALIEIPKGSRNKYELDKKTGLLKLDR + +target PQKFSNFCPCLYGLLPKTYCGDLSGEYSGQQSNRENIKGDGDPLDICVLTEKNITQGNIL +pdb_id=3q5v, cha... VLYSPFFYPVDYGIIPQTWY------------------DDGDPFDIMVIMREPVYPLTI- + +target LQARPIGGIRILDSEEADDKIIAVLEDDLVYGNIEDISECPGTVLDMIQHYFLTYKATPE +pdb_id=3q5v, cha... IEARPIGIMKMEDSGDKDWKVLAVPVEDPYFNDWKDISDVPKAFLDEIAHFFQRYKELQ- + +target SLIQAKPAKIEIVGLYGKKEAQKVIRLAHEDYCNLFM +pdb_id=3q5v, cha... ----GK--TTKIEGWGNAEEAKREILRAIEMYKEKF- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Trying to merge 4 gap(s) with distance 0. +Trying to fill 4 gap(s) by database. +Failed at loop insertion (A.CYS80-(GDLSGEYSGQQSNRENIK)-A.GLY99), only 0 candidates +Resolved A.ILE119-(L)-A.LEU121 by filling A.THR115-(QGNIL)-A.LEU121 (116 candidates, BB_DB) +Resolved A.PRO179-(ESLIQ)-A.ALA185 by filling A.THR178-(PESLIQA)-A.LYS186 (63 candidates, BB_DB) +Resolved A.LYS186-(PA)-A.LYS189 by filling A.ILE183-(QAKPA)-A.LYS189 (49 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.CYS80-(GDLSGEYSGQQSNRENIK)-A.GLY99), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.CYS80-(GDLSGEYSGQQSNRENIK)-A.GLY99), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.CYS80-(GDLSGEYSGQQSNRENIK)-A.GLY99), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.CYS80-(GDLSGEYSGQQSNRENIK)-A.GLY99), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.CYS80-(GDLSGEYSGQQSNRENIK)-A.GLY99), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.CYS80-(GDLSGEYSGQQSNRENIK)-A.GLY99 by filling A.CYS80-(GDLSGEYSGQQSNRENIKG)-A.ASP100 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 6.16782e+09) +No more stereo-chemical problems -> final energy: 14415.1 + + +Build model with the following alignment: +target ARLNITFSPQAFEDYKYFQQNNKKMVKKINELLKSIDRNGALEGIGKPEKLKSNLTGYYS +pdb_id=6n90, cha... --MKLVWTLSSWDDYEFWQRTDARMVEKINDLIRNAKRTP-FAGLGKPEPLKGDMAGYWS + +target RRINHEHRLVYTVDD----NHIKIASCKYHY +pdb_id=6n90, cha... RRITAEHRFVYRVSGSGSEQRLEVIQCRFHY + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Closed: A.ASP75-()-A.ASN76 by relaxing A.VAL73-(DD)-A.ASN76 +Trying to fill 1 gap(s) by database. +Resolved A.GLY40-(A)-A.LEU42 by filling A.ARG38-(NGAL)-A.GLU43 (43 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 21022.7) +No more stereo-chemical problems -> final energy: 3404.28 + + +Build model with the following alignment: +target MDTQHSALNARKQQATPRGV-GVMCQWYAEKAENATIWDKEGNQFIDFAGGIAVLNTGHR +pdb_id=4ysn, cha... --DKASKLIDEENKYYARSARINYYNLVIDHAHGATLVDVDGNKYIDLLASASAINVGHT + +target HPKVIAAVTEQLTKFTHTAYQVTPYESYVALAERINERAPIAGP-AKAAFFTTGAEAVEN +pdb_id=4ysn, cha... HEKVVKAIADQAQKLIHYTPAYFHHVPGMELSEKLAKIAPGN-SPKMVSFGNSGSDANDA + +target AVKIARCYTGRHGIITFGNGFHGRSFMTMAMTGK-TAPYKRDFGVMPAGVFHARYPVPAK +pdb_id=4ysn, cha... IIKFARAYTGRQYIVSYMGSYHGSTYGSQTLSGSSL-NMTRKIGPMLPSVVHVPYPDSYR + +target GI-------SVDAAIESVEDIFSEDIAPHDVAAIVLEPVQGEGGFNVVPAEFLKRLRAIC +pdb_id=4ysn, cha... TYPGETEHDVSLRYFNEFKKPFESFLPADETACVLIEPIQGDGGIIKAPEEYMQLVYKFC + +target DKHGILLVADEVQSGFARTGKLFAMNHY-ETKADLITMAKSLGGGFPISGVVGRAEVMDA +pdb_id=4ysn, cha... HEHGILFAIDEVNQGLGRTGKMWAIQQFKDIEPDLMSVGKSLASGMPLSAVIGKKEVMQS + +target PNPGGLGGTYAGSPIAVAAAHAVIDAIEEENLCDRANELGAELVATLKDIQQATGDVVTD +pdb_id=4ysn, cha... LDAPAHLFTTAGNPVCSAASLATLDVIEYEGLVEKSATDGAYAKQRFLEMQQRH-PMIGD + +target IRALGSMVAVELET--------AEQAKVVQNYAMENGLLLLTCGKYGNVIRFLYPLTIPA +pdb_id=4ysn, cha... VRMWGLNGGIELVKDPKTKEPDSDAATKVIYYAFAHGVVIITLA--GNILRFQPPLVIPR + +target EQFRQGLDILKQGFATLKAGSAKAMEQSA +pdb_id=4ysn, cha... EQLDQALQVLDDAFTAVEN---------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 10). +Initialized default backbone scoring for modelling. +Closed: A.TYR258-()-A.GLU259 by relaxing A.TYR258-(ET)-A.LYS261 +Trying to merge 9 gap(s) with distance 0. +Merged gap A.ALA101-(G)-A.PRO103 and A.PRO103-()-A.ALA104 into A.ALA101-(GP)-A.ALA104 +Merged gap A.LYS152-()-A.THR153 and A.THR153-(A)-A.PRO155 into A.LYS152-(TA)-A.PRO155 +Trying to fill 7 gap(s) by database. +Resolved A.VAL20-()-A.GLY21 by filling A.VAL20-(GVMCQ)-A.TRP26 (40 candidates, BB_DB) +Resolved A.ALA101-(GP)-A.ALA104 by filling A.PRO99-(IAGP)-A.ALA104 (69 candidates, BB_DB) +Resolved A.LYS152-(TA)-A.PRO155 by filling A.THR150-(GKTA)-A.PRO155 (47 candidates, BB_DB) +Resolved A.ILE179-()-A.SER180 by filling A.ALA176-(KGIS)-A.VAL181 (111 candidates, BB_DB) +Resolved A.THR343-(G)-A.ASP345 by filling A.THR343-(GDV)-A.VAL347 (74 candidates, BB_DB) +Resolved A.THR363-()-A.ALA364 by filling A.LEU361-(ET)-A.ALA364 (54 candidates, BB_DB) +Resolved A.GLY385-(KY)-A.GLY388 by filling A.CYS384-(GKYG)-A.ASN389 (51 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 4.08093e+19) +Perform energy minimization (iteration 2, energy: 26320.2) +No more stereo-chemical problems -> final energy: 22052.8 + + +Build model with the following alignment: +target SNAEPSSKRRKHQGVIKRNWEYICSHDKEKTKILGDKNVDPKCEDSENKFDFSVMSYNIL +pdb_id=4z0v, cha... ----------------------------------------------TEDALIRTVSYNIL + +target SQDLLED---NSHLYRHCRRPVLHWSFRFPNILKEIKHFDADVLCLQEVQEDHYGAEIRP +pdb_id=4z0v, cha... ADTYAQTEFSRTVLYPYCAPYALELDYRQNLIQKELTGYNADVICLQEVDRAVFSDSLVP + +target SLESLGYHCEYKMRTGRKPDGCAICFKHSKFSLLSVNPVEFFRPD--------------- +pdb_id=4z0v, cha... ALEAFGLEGVFRI---KQHEGLATFYRKSKFSLLSQHDISFYEALESDPLHKELLEKLVL + +target IS-----LLDRDNVGLVLLLQPKIPYAACPAICVANTHLLYNPRRGDIKLTQLAMLLAEI +pdb_id=4z0v, cha... YPSAQEKVLQRSSVLQVSVLQST--KDSSKRICVANTHLYWHPKGGYIRLIQMAVALAHI + +target SSVAHQKDGSFCPIVMCGDFNSVPGSPLYSFIKEGKLNYEGLPIGKVSGQEQSSRGQRIL +pdb_id=4z0v, cha... RHVSCDL-YPGIPVIFCGDFNSTPSTGMYHFVINGSIPED-------------------- + +target SIPIWPPNLGISQNCVYEVQQVPKVEKTDSDLTQTQLKQTEVLVTAEKLSSNLQHHFSLS +pdb_id=4z0v, cha... -HEDWASN-G-------------------EE---------------ERCNMSLTHFFKLK + +target SVYSHYFPDTGIPEVTTCHSRSAITVDYIFYSAEKEDVAGHPGAEVALVGGLKLLARLSL +pdb_id=4z0v, cha... SAC-------GEPAYTNYVGGFHGCLDYIFIDLNA----------------LEVEQVIPL + +target LTEQDLWTVNGLPNENNSSDHLPLLAKFRLEL +pdb_id=4z0v, cha... PSHEEVTTHQALPSVSHPSDHIALVCDLKWK- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 12). +Initialized default backbone scoring for modelling. +Trying to merge 12 gap(s) with distance 0. +Merged gap A.ASN285-(L)-A.GLY287 and A.GLY287-(ISQNCVYEVQQVPKVEKTD)-A.SER307 into A.ASN285-(LGISQNCVYEVQQVPKVEKTD)-A.SER307 +Trying to fill 11 gap(s) by database. +Resolved A.ASP67-()-A.ASN68 by filling A.LEU65-(EDN)-A.SER69 (49 candidates, BB_DB) +Resolved A.MET130-(RTG)-A.ARG134 by filling A.MET130-(RTGRKP)-A.ASP137 (48 candidates, BB_DB) +Resolved A.ASP162-()-A.ILE163 by filling A.ASP162-(ISLL)-A.ASP167 (51 candidates, BB_DB) +Resolved A.LYS180-(IP)-A.TYR183 by filling A.LYS180-(IPYAAC)-A.PRO187 (50 candidates, BB_DB) +Resolved A.LYS224-(D)-A.GLY226 by filling A.LYS224-(DGSFC)-A.PRO230 (121 candidates, BB_DB) +Failed at loop insertion (A.GLU257-(GLPIGKVSGQEQSSRGQRILS)-A.ILE279), only 0 candidates +Failed at loop insertion (A.ASN285-(LGISQNCVYEVQQVPKVEKTD)-A.SER307), only 0 candidates +Failed at loop insertion (A.ASP308-(LTQTQLKQTEVLVTA)-A.GLU324), only 0 candidates +Resolved A.TYR340-(SHYFPDT)-A.GLY348 by filling A.TYR340-(SHYFPDTGIP)-A.GLU351 (95 candidates, BB_DB) +Failed at loop insertion (A.LYS372-(EDVAGHPGAEVALVGG)-A.LEU389), only 0 candidates +Trying to merge 4 gap(s) with distance 1. +Merged gap A.ASN285-(LGISQNCVYEVQQVPKVEKTD)-A.SER307 and A.ASP308-(LTQTQLKQTEVLVTA)-A.GLU324 into A.ASN285-(LGISQNCVYEVQQVPKVEKTDSDLTQTQLKQTEVLVTA)-A.GLU324 +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.GLU257-(GLPIGKVSGQEQSSRGQRILS)-A.ILE279), only 0 candidates +Failed at loop insertion (A.ASN285-(LGISQNCVYEVQQVPKVEKTDSDLTQTQLKQTEVLVTA)-A.GLU324), only 0 candidates +Failed at loop insertion (A.LYS372-(EDVAGHPGAEVALVGG)-A.LEU389), only 0 candidates +Trying to merge 3 gap(s) with distance 2. +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.GLU257-(GLPIGKVSGQEQSSRGQRILS)-A.ILE279), only 0 candidates +Failed at loop insertion (A.ASN285-(LGISQNCVYEVQQVPKVEKTDSDLTQTQLKQTEVLVTA)-A.GLU324), only 0 candidates +Failed at loop insertion (A.LYS372-(EDVAGHPGAEVALVGG)-A.LEU389), only 0 candidates +Trying to merge 3 gap(s) with distance 3. +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.GLU257-(GLPIGKVSGQEQSSRGQRILS)-A.ILE279), only 0 candidates +Failed at loop insertion (A.ASN285-(LGISQNCVYEVQQVPKVEKTDSDLTQTQLKQTEVLVTA)-A.GLU324), only 0 candidates +Failed at loop insertion (A.LYS372-(EDVAGHPGAEVALVGG)-A.LEU389), only 0 candidates +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.GLU257-(GLPIGKVSGQEQSSRGQRILS)-A.ILE279), only 0 candidates +Failed at loop insertion (A.ASN285-(LGISQNCVYEVQQVPKVEKTDSDLTQTQLKQTEVLVTA)-A.GLU324), only 0 candidates +Failed at loop insertion (A.LYS372-(EDVAGHPGAEVALVGG)-A.LEU389), only 0 candidates +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.GLU257-(GLPIGKVSGQEQSSRGQRILS)-A.ILE279), only 0 candidates +Failed at loop insertion (A.ASN285-(LGISQNCVYEVQQVPKVEKTDSDLTQTQLKQTEVLVTA)-A.GLU324), only 0 candidates +Failed at loop insertion (A.LYS372-(EDVAGHPGAEVALVGG)-A.LEU389), only 0 candidates +Trying to fill 3 gap(s) by Monte Carlo. +Resolved A.GLU257-(GLPIGKVSGQEQSSRGQRILS)-A.ILE279 by filling A.GLU257-(GLPIGKVSGQEQSSRGQRILSI)-A.PRO280 (6 candidates, BB) +Resolved A.ASN285-(LGISQNCVYEVQQVPKVEKTDSDLTQTQLKQTEVLVTA)-A.GLU324 by filling A.PRO284-(NLGISQNCVYEVQQVPKVEKTDSDLTQTQLKQTEVLVTA)-A.GLU324 (6 candidates, BB) +Resolved A.LYS372-(EDVAGHPGAEVALVGG)-A.LEU389 by filling A.ALA370-(EKEDVAGHPGAEVALVGG)-A.LEU389 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.06542e+25) +Perform energy minimization (iteration 2, energy: 46433.8) +Perform energy minimization (iteration 3, energy: 25730) +No more stereo-chemical problems -> final energy: 22586.5 + + +Build model with the following alignment: +target DTSNAQNRDILTLENLGDILKYLNSADLTTLDEVSMRAALSLTCAGIRKTSRSMINTLTE +pdb_id=5vao, cha... --------PKITLLTLIKTAEHWARQDIRTIEDSKLRALLTLCAVMTRKFSKSQLSLLCE + +target QHVSAENLSPDQTQIIKQTYTGIHLDKGGNFEAALWKNWDRRSISLFLQAAISVLNTTPC +pdb_id=5vao, cha... THLRREGLGQDQAEPVLEVYQRLHSDKGGSFEAALWQQWDRQSLIMFITAFLNIALQLPC + +target ESSKSVISAYNHFLQKPGDIKRTTLGSINSSV +pdb_id=5vao, cha... ESSAVVVSGLRTLV------------------ + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 68997.1) +No more stereo-chemical problems -> final energy: 5482.95 + + +Build model with the following alignment: +target LPEELVLLERTLADGSTEQIIFSSAGDVNVYDLQALCDKVGWPRRPLTKIAASLRNSYLV +pdb_id=2k5t, cha... ------------------------------------------------------------ + +target ATLHSVTMPSKAEGEERKQLIGMARATSDHAFNATIWDVLVDPSYQGQGLGKALMEKVIR +pdb_id=2k5t, cha... ---------------FNERLLAAVRVTLSGT-EGALDSLRVREVTRRRGVGQYLLEEVLR + +target TLLQRDISNITLFA--DN-KVVDFYKNLGFEADPQGIKGMFWYPRFLEHHHHHH +pdb_id=2k5t, cha... NNPGVSCWWMADAGVEDRGVMTAFMQALGFTTQQG------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.ALA91-(F)-A.ASN93 by filling A.SER88-(DHAF)-A.ASN93 (83 candidates, BB_DB) +Resolved A.ALA134-()-A.ASP135 by filling A.ILE130-(TLFAD)-A.ASN136 (53 candidates, BB_DB) +Resolved A.ASN136-()-A.LYS137 by filling A.LEU132-(FADN)-A.LYS137 (46 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 124711) +No more stereo-chemical problems -> final energy: 3683.46 + + +Build model with the following alignment: +target GSHMASHKKKGCVVIVGRINLSGDTAYAQQTRGEEGTQETSQTGRDKNVVTGEVQVLSTA +pdb_id=3sv8, cha... ----------GSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTA + +target TQTFLGTTVGGVIWTVYHGAGSRTLAGAKHPALQMYTNVDQDLVGWPAPPGAKSLEPCAC +pdb_id=3sv8, cha... TQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTC + +target GSSDLYLVTRDADVIPARRRGDSTASLLSPRPLAYLKGSSGGPVMCPSGHVAGIFRAAVS +pdb_id=3sv8, cha... GSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVS + +target TRGVAKSLQFIPVETLSTQARSP +pdb_id=3sv8, cha... TRGVAKAVAFIPVESLETTMRS- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 4.56685e+07) +No more stereo-chemical problems -> final energy: 6884.73 + + +Build model with the following alignment: +target AMGIVIEKAADGYKLSIDGRETYIKGVG--GT--------------YRLDIAAQSGANAF +pdb_id=4ypj, cha... -FGVRYFKFDENEGFSLNGEYMKLHGVSMHHDLGALGAATNARGVERQMQIMKDMGVNAI + +target RTWGGNVEEIKKNLALASEHNMYVMQGI---GMTKDSI-RYYDDEYKNKMREEVRLLAET +pdb_id=4ypj, cha... RVTHN--PASPELLEAANKLGLFIIEEAFDSWAQSKKPYDYG-RFFNAWAEHDIKEMVDR + +target FKNDTSLLAWGIGNEIELGNANIAAAWNFVEELAQLIKSIDKRHLVSTVIS-YNPSA--- +pdb_id=4ypj, cha... GKNEPAIIMWSIGNEIYDTTN--AAGVETARNLVGWVKEIDTTRPTTIGEDKTRGDKVNV + +target ---LDSVAKYAPSLDYVGINVYGPMGEVQAVVDRSDYKGAFMITEWGPT----GWWETAS +pdb_id=4ypj, cha... TPINSYIKEIFNIVDVVGLNYSEN---NYDGYHKQNPSWKLYGSETSSATRSRGVYTHPY + +target T---EWKAPI-----EQTSEEKRQVYEERYTQYISANTRCLGSFVFLWG---QKEERTP- +pdb_id=4ypj, cha... QYNQSTKYADLQQSSYDNDYVGWGRTAEDAWKYDRDLKHIAGQ--FIWTGFDYIGEPTPY + +target --------TWFSMFVEDKVDSLPLKGEKTPMVEAMQRVWTGKELDETAPIVRGMTIDGKS +pdb_id=4ypj, cha... YNSYPAKSSYFGAV--------DTAGFPKDIFYYYQSQWKKE------------------ + +target AIDNVRIKAGTLFKAEVSVTDKENDSLAYVWEVLKEATVLGFGGSYEPRPERMGDVAVSD +pdb_id=4ypj, cha... ------------------------------------------------------------ + +target KNVYETMIKVPGEYRLYVYVLDNTGFVSTANIPFQVID +pdb_id=4ypj, cha... -------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 17). +Initialized default backbone scoring for modelling. +Closed: A.SER151-()-A.TYR152 by relaxing A.SER151-(YN)-A.PRO154 +Trying to merge 16 gap(s) with distance 0. +Trying to fill 16 gap(s) by database. +Resolved A.GLY28-()-A.GLY29 by filling A.GLY28-(GTYR)-A.LEU33 (232 candidates, BB_DB) +Resolved A.GLY49-(NV)-A.GLU52 by filling A.GLY48-(GNVEE)-A.ILE54 (100 candidates, BB_DB) +Resolved A.ILE72-()-A.GLY73 by filling A.ILE72-(GMTKD)-A.SER78 (128 candidates, BB_DB) +Resolved A.ILE79-()-A.ARG80 by filling A.SER78-(IR)-A.TYR81 (41 candidates, BB_DB) +Resolved A.TYR82-(D)-A.ASP84 by filling A.TYR81-(YDD)-A.GLU85 (56 candidates, BB_DB) +Resolved A.ALA121-(NI)-A.ALA124 by filling A.LEU118-(GNANI)-A.ALA124 (65 candidates, BB_DB) +Resolved A.ALA156-()-A.LEU157 by filling A.ASN153-(PSA)-A.LEU157 (42 candidates, BB_DB) +Resolved A.PRO177-(MGE)-A.VAL181 by filling A.ASN173-(VYGPMGE)-A.VAL181 (41 candidates, BB_DB) +Failed at loop insertion (A.THR202-()-A.GLY203), only 22 candidates +Resolved A.THR210-()-A.GLU211 by filling A.GLU206-(TASTEW)-A.LYS213 (108 candidates, BB_DB) +Resolved A.ILE216-()-A.GLU217 by filling A.THR210-(EWKAPI)-A.GLU217 (41 candidates, BB_DB) +Resolved A.SER244-(FV)-A.PHE247 by filling A.SER244-(FVFLWGQ)-A.LYS252 (85 candidates, BB_DB) +Resolved A.PRO257-()-A.THR258 by filling A.GLU254-(RTPT)-A.TRP259 (51 candidates, BB_DB) +Resolved A.PHE263-(VEDKVDSL)-A.PRO272 by filling A.PHE263-(VEDKVDSLPLKG)-A.GLU276 (1751 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.THR202-()-A.GLY203), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.THR202-()-A.GLY203), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.THR202-()-A.GLY203), only 0 candidates +Trying to fill 1 gap(s) by database. +Resolved A.THR202-()-A.GLY203 by filling A.PRO201-(TGWWETASTEW)-A.LYS213 (41 candidates, BB_DB) +Rebuilding sidechains. +Trying to fix 2 ring punch(es). +Trying to merge 2 gap(s) with distance 4. +Trying to fill 2 gap(s) by database. +Resolved A.THR46-(W)-A.GLY48 by filling A.ARG45-(TW)-A.GLY48 (55 candidates, BB_DB) +Resolved A.VAL246-(F)-A.LEU248 by filling A.SER244-(FVF)-A.LEU248 (76 candidates, BB_DB) +Minimize energy. +Perform energy minimization (iteration 1, energy: 4.72692e+19) +Perform energy minimization (iteration 2, energy: 29278.9) +Perform energy minimization (iteration 3, energy: 20875.3) +No more stereo-chemical problems -> final energy: 18401.3 + + +Build model with the following alignment: +target MGSSHHHHHHSSGLVPRGSHMAIRAQLDALDAAERPGHLASAIADEIRAVLRS-GDPIDH +pdb_id=5ttb, cha... ------------------------------------AADYQQLRERLIQELNLTPQQLHE + +target HRPLETLGLDALMGLELRNRLEASLGITLPVALVWAYPTISDLATALCERMDYATPAAAQ +pdb_id=5ttb, cha... ESNLIQAGLDSIRLMRWLHWFRKN-GYRLTLRELYAAPTLAAWNQLMLSR---------- + +target EISDTEPELSDEEMDLLADLVDASELEAATRGESTSGS +pdb_id=5ttb, cha... -------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Closed: A.SER53-()-A.GLY54 by relaxing A.SER53-(GD)-A.PRO56 +Trying to fill 1 gap(s) by database. +Resolved A.SER83-(L)-A.GLY85 by filling A.GLU81-(ASLG)-A.ILE86 (48 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.29878e+07) +No more stereo-chemical problems -> final energy: 1228.67 + + +Build model with the following alignment: +target GAMGGSMIKGKLMPNSLKDVQKLICDEGITDNVITTLSRLKPFDLAMLKATSDNKVKTLL +pdb_id=5t2x, cha... ----------------------------------------------------SKTITDFC + +target DSDELKPFWVNKFNKLRLEKDHIFQFRNPDPQSRADFYCGYVLYLAALKEKQKEISSYYD +pdb_id=5t2x, cha... EEAEQADIWRTHLQNF---NEEHFSFEEYPPLTVSQLVKGIYFYGQAAECREEEGKPFGD + +target YLNLSFT----TFNCFYAAQEILTFLIGACKNDTKRENIDLLYNFV--TSQSTQIQEHKT +pdb_id=5t2x, cha... -NELEFLKKSAYQHCFYAYNSLSTWAYEKYKMGLND------YSLLTLHYAQKACQYHWT + +target PGCLLLANAYFYLAGFYLSLDLKAESIECYKECWGQLHLAQLLET--DSEREIHNAYFNK +pdb_id=5t2x, cha... PGYLLFYKTCLNLAI----LSNA--PSLSYQEALEALLIARKLSEHQYSISAINNAYFGK + +target GLATSNAFGLNSISEIKARCLDLASEALPYPARNVMEANAVKTFENRFKDSMSTAGKDDE +pdb_id=5t2x, cha... GLIHGN----ESWD---------------------------------------------- + +target RSITRPIIL +pdb_id=5t2x, cha... --------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 9). +Initialized default backbone scoring for modelling. +Closed: A.THR219-()-A.ASP220 by relaxing A.THR219-(DS)-A.GLU222 +Trying to merge 8 gap(s) with distance 0. +Trying to fill 8 gap(s) by database. +Resolved A.LEU76-(RLE)-A.LYS80 by filling A.LEU76-(RLEKD)-A.HIS82 (59 candidates, BB_DB) +Resolved A.ASP120-(Y)-A.LEU122 by filling A.TYR119-(DYL)-A.ASN123 (53 candidates, BB_DB) +Resolved A.THR127-()-A.THR128 by filling A.PHE126-(TTF)-A.ASN130 (74 candidates, BB_DB) +Resolved A.ARG152-(ENIDLL)-A.TYR159 by filling A.ASN148-(DTKRENIDLL)-A.TYR159 (63 candidates, BB_DB) +Resolved A.VAL162-()-A.THR163 by filling A.TYR159-(NFV)-A.THR163 (40 candidates, BB_DB) +Resolved A.GLY189-(FYLS)-A.LEU194 by filling A.GLY189-(FYLSLDL)-A.LYS197 (76 candidates, BB_DB) +Resolved A.LYS197-(AE)-A.SER200 by filling A.LEU196-(KAES)-A.ILE201 (72 candidates, BB_DB) +Resolved A.ASN238-(AFGL)-A.ASN243 by filling A.ASN238-(AFGLN)-A.SER244 (63 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 4.6868e+20) +Perform energy minimization (iteration 2, energy: 17677.3) +Perform energy minimization (iteration 3, energy: 13804.7) +No more stereo-chemical problems -> final energy: 12605.8 + + +Build model with the following alignment: +target MTITAL-PTGLYAEVLSFYGHQMQKLDGRDFAGYAATFTEDGEFRHSPSLPA-------- +pdb_id=3eby, cha... -----EVAQVAQSAIDDFNAAYGLCLDDDRLEQWPTLFVDDCLYQ-VIARENVDNGLPAA + +target ---AHTRAGITAVLEDFHRKFDARKIQRRHWFDHTALSQASDGSITATSYCLVLTVHADV +pdb_id=3eby, cha... VMYCDSKGMLADRVVALRKAN----HFNRHLIGRAVITGVEGDQVSAEASYVVFQTRNDG + +target KAPEFGPSCLVHDVLVRGADGELLLRSRHVTHDHVFPA +pdb_id=3eby, cha... E-TRIYNAGKYVDRFDL-SGGTVRLKSRTCIYDTL--- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 5). +Initialized default backbone scoring for modelling. +Trying to merge 5 gap(s) with distance 0. +Trying to fill 5 gap(s) by database. +Resolved A.ARG44-(H)-A.SER46 by filling A.PHE43-(RHS)-A.PRO47 (102 candidates, BB_DB) +Resolved A.ALA51-()-A.ALA52 by filling A.HIS45-(SPSLPA)-A.ALA52 (150 candidates, BB_DB) +Resolved A.PHE69-(DARK)-A.ILE74 by filling A.PHE69-(DARK)-A.ILE74 (170 candidates, BB_DB) +Resolved A.LYS109-(A)-A.PRO111 by filling A.ALA106-(DVKA)-A.PRO111 (45 candidates, BB_DB) +Resolved A.ARG125-(G)-A.ALA127 by filling A.ARG125-(GADGE)-A.LEU131 (198 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.86703e+08) +No more stereo-chemical problems -> final energy: 3370.03 + + +Build model with the following alignment: +target MHHHHHHSSGLVPRGSGMKETAAAKFERQHMDSPDLGTDDDDKAMADIGSGKKSRMCGYC +pdb_id=6jdr, cha... -----------------------------------------------------SRMCGYC + +target GAPAPYATACGLDVCVYHTHFHQHCPVIIWCGHPAGSGSCSECEPPLGKGTSPLDEVLEQ +pdb_id=6jdr, cha... GAPAPYATACGLDVCVYHTHFHQHCPVIIWCGHPAGSGSCSECEPPLGKGTSPLDEVLEQ + +target VPYKPPRTVIMHVEQGLTPLDPGRYQTRRGLVSVRRGIRGNEVDLPDGDYASTALLPTCK +pdb_id=6jdr, cha... VPYKPPRTVIMHVEQGLTPLDPGRYQTRRGLVSVRRGIRGNEVDLPDGDYASTALLPTCK + +target EINMVAVASNVLRSRFIIGPPGAGKTHWLLQQVQDGDVIYTPTHQTMLDMIRALGTCRFN +pdb_id=6jdr, cha... EINMVAVASNVLRSRFIIGPPGAGKTHWLLQQVQDGDVIYTPTHQTMLDMIRALGTCRFN + +target VPAGTTLQFPAPSRTGPWVRILAGGWCPGKNSFLDEAAYCNHLDVLRLLSKTTLTCLGDF +pdb_id=6jdr, cha... VPAGTTLQFPAPSRTGPWVRILAGGWCPGKNSFLDEAAYCNHLDVLRLLSKTTLTCLGDF + +target KQLHPVGFDSHCYVFDIMPQTQLKTIWRFGQNICDAIQPDYRDKLMSMVNTTRVTHVEKP +pdb_id=6jdr, cha... KQLHPVGFDSHCYVFDIMPQTQLKTIWRFGQNICDAIQPDYRDKLMSMVNTTRVTYVEKP + +target VRYGQVLTPYHRDREDGAITIDSSQGATFDVVTLHLPTKDSLNRQRALVAITRARHAIFV +pdb_id=6jdr, cha... VRYGQVLTPYHRDREDSAITIDSSQGATFDVVTLHLPTKDSLNRQRALVAITRARHAIFV + +target YDPHRQLQSMFDLPAKGTPVNLAVHRDEQLIVLDRNNREITVAQALGNGDKFRATDKRVV +pdb_id=6jdr, cha... YDPHRQLQSVFDLPAKGTPVNLAVHRDEQLIVLDRNNREITVAQALGNGDKFRATDKRVV + +target DSLRAICADLELEHHHHHH +pdb_id=6jdr, cha... DSL---------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 59302) +Perform energy minimization (iteration 2, energy: 4628.64) +No more stereo-chemical problems -> final energy: 2831.91 + + +Build model with the following alignment: +target MELALGCSPAAQNGDTVPLPAVVPAPAAIEQATGAPFRLDASTRI--E--GEA-DAASAL +pdb_id=4c7g, cha... ---------------PTPLDRVIPAPASVE-PGGAPYRITRGTHIRVDDSREARRVGDYL + +target SALLEARTGLAPATGGD-GAVIALRIEGG-GPAESYALTADEASVTVTGADAAGLFYGVQ +pdb_id=4c7g, cha... ADLLRPATGYRLPVTSHGHGGIRLRLAEGPYGDEGYRLDSGREGVTITARKAAGLFHGVQ + +target TLGQLLARDG-------DAWVVPAVSIEDAPRFAYRGVMLDVARHFHPVETVKAYIGHAA +pdb_id=4c7g, cha... TLRQLLPAAVEKDSAQPGPWLVAGGTIEDTPRYAWRSAMLDVSRHFFSVDEVKRYIDRVA + +target SLKLNALHLHLSDDQGWRIELHSRPELTALASSTAVGGDPGGFYTKDDYREIVEYAASRH +pdb_id=4c7g, cha... LYKYNKLHLHISDDQGWRLAIDSWPRLATYGGSTEVGGGPGGHYTKADYEEIVRYAASRH + +target MIVVPEIDMPSHTHAIGLAYPELAEEPVITDPMRETAAATGGALPESGTPYLGIEVGFSS +pdb_id=4c7g, cha... LEVVPEIDMPGHTNAALASYAELNCDGV--------------AP----PLYTGTKVGFST + +target LKIHDEATYDFAADVFGELAGMTPGPYLHLGGDEAHGTAEEDFALFVSRVSTIIADLGKT +pdb_id=4c7g, cha... LCVDKDVTYDFVDDVLGELAALTPGRYLHIGGDQAHSTPQADFVAFMKRVQPIVAKYGKT + +target PVAWHEAGDAGGLAGATVGQYWGYVTPTDGMDDRARGFVSNGGQLILSPADAIYLDMKYP +pdb_id=4c7g, cha... VVGWHQL-AGAEPVEGALVQYWGLDRTSDAEKAQVAAAARNGTGLILSPADRTYLDMKYT + +target TGPDLGLSWANGPTSVQRAYDWEPSTVIPGIDDADILGVEAPLWSETLRSLDDIETMAFP +pdb_id=4c7g, cha... KDTPLGLSWA-GYVEVRRSYDWDPAAYLPGAPAEAVRGVEAPLWTETLSDPDQLDFMAFP + +target RIAAAAEAAWSPATGASDLRTWESFRARVGALGPLWTSLGIGFHPSGEIDWATEKGQFLE +pdb_id=4c7g, cha... RLPGVAELGWSPA----STHDWDTYKVRLAGQAPHWEAMGIDYYRSPQVPWT-------- + +target HHHHHH +pdb_id=4c7g, cha... ------ + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 12). +Initialized default backbone scoring for modelling. +Closed: A.ALA49-()-A.ASP50 by relaxing A.GLU48-(ADA)-A.ALA52 +Closed: A.GLY83-()-A.GLY84 by relaxing A.GLY83-(G)-A.PRO85 +Trying to merge 10 gap(s) with distance 0. +Merged gap A.ILE45-()-A.GLU46 and A.GLU46-()-A.GLY47 into A.ILE45-(E)-A.GLY47 +Trying to fill 9 gap(s) by database. +Resolved A.GLU30-(Q)-A.ALA32 by filling A.GLU30-(QATG)-A.ALA35 (58 candidates, BB_DB) +Resolved A.ILE45-(E)-A.GLY47 by filling A.ILE45-(EGEA)-A.ASP50 (43 candidates, BB_DB) +Resolved A.ASP72-()-A.GLY73 by filling A.ALA68-(TGGD)-A.GLY73 (44 candidates, BB_DB) +Resolved A.GLY123-()-A.ASP124 by filling A.LEU119-(ARDGD)-A.ALA125 (221 candidates, BB_DB) +Failed at loop insertion (A.VAL254-(ITDPMRETAAATGG)-A.ALA269), only 0 candidates +Resolved A.LEU270-(PESG)-A.THR275 by filling A.ALA269-(LPESGT)-A.PRO276 (40 candidates, BB_DB) +Resolved A.ALA353-(G)-A.ASP355 by filling A.ALA353-(GDAGG)-A.LEU359 (54 candidates, BB_DB) +Resolved A.ALA416-(N)-A.GLY418 by filling A.TRP415-(ANGP)-A.THR420 (53 candidates, BB_DB) +Resolved A.ALA479-(TGAS)-A.ASP484 by filling A.PRO478-(ATGASD)-A.LEU485 (44 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.VAL254-(ITDPMRETAAATGG)-A.ALA269), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.VAL254-(ITDPMRETAAATGG)-A.ALA269), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.VAL254-(ITDPMRETAAATGG)-A.ALA269), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.VAL254-(ITDPMRETAAATGG)-A.ALA269), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.VAL254-(ITDPMRETAAATGG)-A.ALA269), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.VAL254-(ITDPMRETAAATGG)-A.ALA269 by filling A.PRO253-(VITDPMRETAAATGG)-A.ALA269 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 9.20456e+17) +No more stereo-chemical problems -> final energy: 34211.3 + + +Build model with the following alignment: +target MAVTSESVPEQQITAYLLKIQRGGFIQPFGSMIAVDEPSFRILAYSDNARDMLGITPQSV +pdb_id=4our, cha... ------------ITAYLSRIQRGGYIQPFGCMIAVDESSFRIIGYSENAREMLGIM---- + +target PSLDDKNDAAFALGTDIRTLFTHSSAVLLEKAFSAREISLMNPIWIHSRTSGKPFYGILH +pdb_id=4our, cha... ---------ILAMGTDVRSLFTSSSSILLERAFVAREITLLNPVWIHSKNTGKPFYAILH + +target RIDVGIVIDLEPARTEDPALSIAGAVQSQKLAVRAISQLQSLPGGDVKLLCDTVVESVRE +pdb_id=4our, cha... RIDVGVVIDLEPARTEDPALSIAGAVQSQKLAVRAISQLQALPGGDIKLLCDTVVESVRD + +target LTGYDRVMVYRFHEDEHGEVVAETKRPDLEPYIGLHYPATDIPQASRFLFKQNRVRMIVD +pdb_id=4our, cha... LTGYDRVMVYKFHEDEHGEVVAESKRDDLEPYIGLHYPATDIPQASRFLFKQNRVRMIVD + +target CHASAVRVVQDEALVQPLCLVGSTLRAPHGCHAQYMANMGSTASLVMAVIINGNDEEGV- +pdb_id=4our, cha... CNATPVLVVQDDRLTQSMCLVGSTLRAPHGCHSQYMANMGSIASLAMAVIING------- + +target --GGRTSMRLWGLVVCHHTSARCIPFPLRYACEFLMQAFGLQLNMELQLAAQSLEKRVLR +pdb_id=4our, cha... ------SMRLWGLVVCHHTSSRCIPFPLRYACEFLMQAFGLQLNMELQLALQMSEKRVLR + +target TQTLLCDMLLRDSPTGIVTQSPSIMDLVKCDGAALYYQGNYYPLGVTPTEAQIRDIIEWL +pdb_id=4our, cha... TQT-------------------SIMDLVKCDGAA---------LGVAPSEVQIKDVVEWL + +target LAFHRDSTGLSTDSLADAGYPGAASLGDAVCGMAVAYITEKDFLFWFRSHTAKEIKWGGA +pdb_id=4our, cha... L-------GLSTDSL----YPGAAALGDAVCGMAVA------FLFWFRSHTAKEIKWGGA + +target KHHPEDKDDGQRMHPRSSFKAFLEVVKSRSLPWENAEMDAIHSLQLILRDSFKDAEHHHH +pdb_id=4our, cha... KHHPEDKDDGQRMHPRSSFQAFLEVVKSRSQPWETAEMDAIHSLQLILRDS--------- + +target HH +pdb_id=4our, cha... -- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 7). +Initialized default backbone scoring for modelling. +Trying to merge 7 gap(s) with distance 0. +Trying to fill 7 gap(s) by database. +Failed at loop insertion (A.THR56-(PQSVPSLDDKNDA)-A.ALA70), only 0 candidates +Resolved A.GLY293-(NDEEGVGGRT)-A.SER304 by filling A.GLY293-(NDEEGVGGRT)-A.SER304 (62 candidates, BB_DB) +Failed at loop insertion (A.THR360-(LLCDMLLRDSPTGIVTQSP)-A.SER380), only 0 candidates +Resolved A.ALA391-(LYYQGNYYP)-A.LEU401 by filling A.ALA391-(LYYQGNYYP)-A.LEU401 (49 candidates, BB_DB) +Resolved A.LEU418-(AFHRDST)-A.GLY426 by filling A.LEU418-(AFHRDST)-A.GLY426 (140 candidates, BB_DB) +Resolved A.LEU432-(ADAG)-A.TYR437 by filling A.SER431-(LADAG)-A.TYR437 (136 candidates, BB_DB) +Resolved A.ALA453-(YITEKD)-A.PHE460 by filling A.ALA453-(YITEKD)-A.PHE460 (288 candidates, BB_DB) +Trying to merge 2 gap(s) with distance 1. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.THR56-(PQSVPSLDDKNDA)-A.ALA70), only 0 candidates +Failed at loop insertion (A.THR360-(LLCDMLLRDSPTGIVTQSP)-A.SER380), only 0 candidates +Trying to merge 2 gap(s) with distance 2. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.THR56-(PQSVPSLDDKNDA)-A.ALA70), only 0 candidates +Failed at loop insertion (A.THR360-(LLCDMLLRDSPTGIVTQSP)-A.SER380), only 0 candidates +Trying to merge 2 gap(s) with distance 3. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.THR56-(PQSVPSLDDKNDA)-A.ALA70), only 0 candidates +Failed at loop insertion (A.THR360-(LLCDMLLRDSPTGIVTQSP)-A.SER380), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.THR56-(PQSVPSLDDKNDA)-A.ALA70), only 0 candidates +Failed at loop insertion (A.THR360-(LLCDMLLRDSPTGIVTQSP)-A.SER380), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.THR56-(PQSVPSLDDKNDA)-A.ALA70), only 0 candidates +Failed at loop insertion (A.THR360-(LLCDMLLRDSPTGIVTQSP)-A.SER380), only 0 candidates +Trying to fill 2 gap(s) by Monte Carlo. +Resolved A.THR56-(PQSVPSLDDKNDA)-A.ALA70 by filling A.THR56-(PQSVPSLDDKNDAA)-A.PHE71 (6 candidates, BB) +Resolved A.THR360-(LLCDMLLRDSPTGIVTQSP)-A.SER380 by filling A.THR360-(LLCDMLLRDSPTGIVTQSPS)-A.ILE381 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.0151e+16) +Perform energy minimization (iteration 2, energy: 18019.3) +No more stereo-chemical problems -> final energy: 14771.3 + + +Build model with the following alignment: +target GHMVWEDTDLGLYKVNEYVDVRDNIFGAWFEAQVVQVQKRALSEDEPCSSSAVKTSEDDI +pdb_id=5yya, cha... ---MWDETELGLYKVNEYVDARDTNMGAWFEAQVVRVTRKAPSRDEPCSSTSRPALEEDV + +target MYHVKYDDYPEHGVDIVKAKNVRARARTVIPWENLEVGQVVMANYNVDYPRKRGFWYDVE +pdb_id=5yya, cha... IYHVKYDDYPENGVVQMNSRDVRARARTIIKWQDLEVGQVVMLNYNPDNPKERGFWYDAE + +target ICRKRQTRTARELYGNIRLLNDSQLNNCRIMFVDEVLMIELPKERRPLIASPSQPPPALR +pdb_id=5yya, cha... ISRKRETRTARELYANVVLG-DDSLNDCRIIFVDEVFKIERPG----------------- + +target NTGKSGP +pdb_id=5yya, cha... ------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.LEU140-(N)-A.ASP142 by filling A.LEU140-(NDS)-A.GLN144 (43 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.96155e+20) +No more stereo-chemical problems -> final energy: -1456.99 + + +Build model with the following alignment: +target MGHHHHHHHHHHSSGMTELPPNAPNPENATNELAQELLRKLRQKQGNWVEWGQAIASLQK +pdb_id=4wt3, cha... -----------------------PIPTQFRSLDSAGKIEILAGRMALWFEYAPLISSLYT + +target SGYNPQDIFEATGFEPVQQNQVIVGSQVYNSLEKSGASAATLAHYATRGSDVLYELRLLT +pdb_id=4wt3, cha... DGFTPPTIEELTGISSIEQNRLIVGAQVRDSILQSIHEPELISAFDTGGAELLYEIRLLS + +target HEERAAAGDLTFTHKVDADEAREIAKAIKDFSRFRILP--EGFS-NHPGDAVAYQAWKLA +pdb_id=4wt3, cha... TTQRVAAATFIIDRNIDSKGAQDLARAIKDYPNRRGDVGWLDFDYNLPGDCLSFLYYRQS + +target RQYSD-LQERSRLIARGLRFAHSETARKQIEQLLVDFTVVSQRPAPIPPFFRFDTEDELP +pdb_id=4wt3, cha... RENKNPSDQRTSMLLQALGVAESEKAKNRLNTELYGDKE--------------------- + +target RIVPVVGQLPLKAEELKAVPLVEEIEPFRLVKFSGEQAWVALPGWQVLLAAEDPVTILAT +pdb_id=4wt3, cha... ------------------------------------------------------------ + +target SDRFPKQNQTEPGPVLVVVDRSQREWNDFSYFVVDHDGELDFQWFETKPEFPILGKVIIL +pdb_id=4wt3, cha... ------------------------------------------------------------ + +target VRPRRILDENVTKDSWQIDE +pdb_id=4wt3, cha... -------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Closed: A.SER162-()-A.ASN163 by relaxing A.SER162-(N)-A.HIS164 +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Resolved A.PRO158-()-A.GLU159 by filling A.ARG155-(ILPE)-A.GLY160 (97 candidates, BB_DB) +Resolved A.ASP182-()-A.LEU183 by filling A.GLN179-(YSDL)-A.GLN184 (199 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.4658e+06) +Perform energy minimization (iteration 2, energy: 1230.65) +No more stereo-chemical problems -> final energy: 260.865 + + +Build model with the following alignment: +target MRLAYVKNHEIYGEKLLGLTLRERIEKTLQRAGFDVRFFDELSLEEAEDYLIILEPVLIL +pdb_id=5d92, cha... MRLAYVKNHEIYGEKLLGLTLRERIEKTLQRAGFDVRFFDELSLEEAEDYLIILEPVLIL + +target ERDLLLEGRKILVSDGFTVGYFFGGDFRTVFDGNLQSSIEKYLSLNNLESYEIWAIKLSN +pdb_id=5d92, cha... ERDLLLEGRKILVSDGFTVGYFFGGDFRTVFDGNLQSSIEKYLSLNNLESYEIWAIKLSN + +target DNLKTAEKLLLSSLIGSGSSKVPFLSRAAFARITLPLARALLRIGLTPDAVTIIGTTASV +pdb_id=5d92, cha... DNLKTAEKLLLSSLIGS--GSLNKYARGLFAAIFLPIARLLADWGVSPDAVTVVGTLGVM + +target AGALVLFPMGKLFPGACVVWFFVLFDMLDGAMARLRSGGTRFGAVLDAACDRISDGAVFS +pdb_id=5d92, cha... AGALIFYPMGQLFWGTVVITVFVFSDIIDGLMARLLFREGPWGAFLDSYLDRVGDSSVFT + +target GLLWWIAFGMRDRLLVVATLTCLVTSQVISYIKARAEASGLRGDGGIIERPERLIIVLVG +pdb_id=5d92, cha... GIVIWFFLGGANPTIAILALICLVLSSLVSYSKARAEGLGLTANVGIAERSERLVVVLVA + +target AGVSDFPFIAWP-PALPVAMWVLAVASVITLGQRLHTVWTSPGATDRIPATGGRTETQGH +pdb_id=5d92, cha... TGLVGLG---IPSWVLLVVLIVLAIASVVTIFQRVLTVREQAKAWT-------------- + +target PEPGNPGKTQQ +pdb_id=5d92, cha... ----------- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Closed: A.PRO312-()-A.PRO313 by relaxing A.PRO312-(P)-A.ALA314 +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Resolved A.SER137-(GS)-A.SER140 by filling A.ILE135-(GSGS)-A.SER140 (103 candidates, BB_DB) +Resolved A.PRO307-(FIA)-A.TRP311 by filling A.PHE306-(PFIAWP)-A.PRO313 (67 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.49814e+12) +No more stereo-chemical problems -> final energy: 12842.1 + + +Build model with the following alignment: +target GAMGHAPAPSESQRLVRRVVIAGGGTAGWMAAAALSKLLGRQLQITLVESDEIGTVGVGE +pdb_id=6p00, cha... -------------GKIDKILIVGGGTAGWMAASYLGKALQGTADITLLQAPDIPTLGVGE + +target ATIPSLVT-FHRLLEIDEAQFMAATQATFKVGIAFEHWRDVD-------------RHYIH +pdb_id=6p00, cha... ATMPNLQTAFFDFLGIPEDEWMRECNASYKVAIKFINWRTAGEGTSEARELDGGPDHFYH + +target SFGHTGTDHWSAGFQHFWLKAH--ARGVARDFGDYCLELRAAQEGRFAHL-P-NGGMNYA +pdb_id=6p00, cha... PFGLLK-YHEQIPLSHYWFDRLYRGKTVEPFDYACYKEPVILDANRSPRRLDGSKVTSYA + +target YHLDAGLYARFLRRFSEGF-GVQRIEGRIGSVQTDAHSGDIAALVLDDGTRIEGDLFLDC +pdb_id=6p00, cha... WHFDAHLVADFLRRFATEKLGVRHVEDRVEHVQRD-ANGNIESVRTATGRVFDADLFVDC + +target TGFRALLIGQTLGVGSEDWSRWLFADSALAVQTESVG---APVTFTRARADRAGWMWRIP +pdb_id=6p00, cha... SGFRGLLINKAMEEPFLDMSDHLLNDSAVATQVPHDDDANGVEPFTSAIAMKSGWTWKIP + +target LQHRVGNGIVYSSRYTDQDSAAQVLEHNLQGRA-LTTPRALRFTPNQRHRVWEKNCVALG +pdb_id=6p00, cha... MLGRFGTGYVYSSRFATEDEAVREFCEMWHLDPETQPLNRIRFRVGRNRRAWVGNCVSIG + +target LASGFLEPIESTNIHLIQRGIVRLLQTFPQ-VIDPVDIAEYNRQAAEEIAHIRDFVILHY +pdb_id=6p00, cha... TSSCFVEPLESTGIYFVYAALYQLVKHFPDKSFNPVLTARFNREIETMFDDTRDFIQAHF + +target HATDRRDTAFWRDCASMEIPDSLRHRMELFRQSG----RV------FHQGN-----ELFA +pdb_id=6p00, cha... YFSPRTDTPFWRANKELRLADGMQEKIDMYRAGMAINAPA---------NFEEEFRNLWN + +target ENSWIQVMLGQGIVPRHHHPVADLMGD--AELSQFLEGIRQRVEATLARLPPHAEFLRRY +pdb_id=6p00, cha... NSSYYCVLAGLGLVPDAPSPRLAHMPRATESVDEVFGAVKDQQRNLLETLPSLHEFLRQQ + +target CPAPAPPAPMPQPAPGTPLAAPAA +pdb_id=6p00, cha... H----------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 15). +Initialized default backbone scoring for modelling. +Closed: A.THR68-()-A.PHE69 by relaxing A.VAL67-(T)-A.PHE69 +Closed: A.PHE181-()-A.GLY182 by relaxing A.GLU179-(GF)-A.GLY182 +Closed: A.ALA311-()-A.LEU312 by relaxing A.ARG310-(AL)-A.THR313 +Closed: A.GLN367-()-A.VAL368 by relaxing A.GLN367-(V)-A.ILE369 +Trying to merge 11 gap(s) with distance 0. +Merged gap A.LEU154-()-A.PRO155 and A.PRO155-()-A.ASN156 into A.LEU154-(P)-A.ASN156 +Trying to fill 10 gap(s) by database. +Resolved A.ASP101-()-A.ARG102 by filling A.ARG98-(DVDR)-A.HIS103 (60 candidates, BB_DB) +Resolved A.GLY112-(T)-A.ASP114 by filling A.HIS110-(TGT)-A.ASP114 (42 candidates, BB_DB) +Resolved A.HIS128-()-A.ALA129 by filling A.ALA127-(HAR)-A.GLY131 (40 candidates, BB_DB) +Resolved A.LEU154-(P)-A.ASN156 by filling A.HIS153-(LPNGG)-A.MET159 (59 candidates, BB_DB) +Resolved A.ASP196-(A)-A.HIS198 by filling A.ASP196-(AHS)-A.GLY200 (48 candidates, BB_DB) +Resolved A.GLY258-()-A.ALA259 by filling A.SER256-(VGA)-A.PRO260 (49 candidates, BB_DB) +Resolved A.GLY430-()-A.ARG431 by filling A.LEU425-(FRQSG)-A.ARG431 (158 candidates, BB_DB) +Resolved A.VAL432-(FHQ)-A.GLY436 by filling A.GLY430-(RVFHQ)-A.GLY436 (164 candidates, BB_DB) +Resolved A.ASN437-()-A.GLU438 by filling A.GLY436-(NELFA)-A.GLU442 (96 candidates, BB_DB) +Resolved A.ASP468-()-A.ALA469 by filling A.ASP468-(AEL)-A.SER472 (66 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.44243e+18) +Perform energy minimization (iteration 2, energy: -5760.88) +No more stereo-chemical problems -> final energy: -9617.54 + + +Build model with the following alignment: +target SNAMTNMKLKFDLLLKS-YHLSHRFVYK--ANPGNAGDGVIASATYDFFERNALTYI--P +pdb_id=5ax7, cha... --------NLLFTYYKHYFAGIKKVALIGFPDHPNKGDSAIYVAEKKLLDALNIEVVYIT + +target YR----------DGERYSSETDI-LIFGGGGNLIEGLYSEGHDFIQNNIGKF--HKVIIM +pdb_id=5ax7, cha... AQEADYSASELKSIISDIPRDEFALAFHGGGNFGDLY-PDHQHLRELVVRDFPSFTTISF + +target PSTIRG-YSDLFINNI------DKFVVFCRENITFDYIKSLNY-EPNKNVFITDDMAFYL +pdb_id=5ax7, cha... PQSVWYNEQQLLEQASILYAENPNITLVTRDRQSYGFAVDAFGKHNE--VLLTPDIVFFM + +target D-LNKYLSLKPVYKKQANCFRTDSESLTGDYKEN-------------N-HDISLTWNG-- +pdb_id=5ax7, cha... GPIPEIREATPITHDVLILARL---------------DTLNAANLTYSVEDWLLWDPPVA + +target DYWDN---EFLARNSTRCMINFLEEYKVVNTDRLHVAILASLLGKEVNFYPNS-YYKNEA +pdb_id=5ax7, cha... QNPDSSFDDRGQ-ARYEAGAEFLASARVVITDRLHAHILSTLMGIPHIVVENSQMGKITN + +target VYNYSLFNRY--PKTCFITAS +pdb_id=5ax7, cha... YHNTWLHG-CTLDGVSVVV-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 20). +Initialized default backbone scoring for modelling. +Closed: A.TYR138-()-A.GLU139 by relaxing A.ASN137-(YE)-A.PRO140 +Closed: A.GLY197-()-A.ASP198 by relaxing A.GLY197-(D)-A.TYR199 +Trying to merge 18 gap(s) with distance 0. +Merged gap A.THR175-(DSESLTGDYKEN)-A.ASN188 and A.ASN188-()-A.HIS189 into A.THR175-(DSESLTGDYKENN)-A.HIS189 +Merged gap A.ASN261-(R)-A.TYR263 and A.TYR263-()-A.PRO264 into A.ASN261-(RY)-A.PRO264 +Trying to fill 16 gap(s) by database. +Resolved A.SER17-()-A.TYR18 by filling A.SER17-(YHLS)-A.HIS22 (170 candidates, BB_DB) +Resolved A.LYS27-()-A.ALA28 by filling A.TYR26-(KANPGN)-A.ALA33 (46 candidates, BB_DB) +Resolved A.ILE54-()-A.PRO55 by filling A.ILE54-(PYRDG)-A.GLU60 (41 candidates, BB_DB) +Resolved A.ILE68-()-A.LEU69 by filling A.SER64-(ETDI)-A.LEU69 (135 candidates, BB_DB) +Resolved A.LEU81-(Y)-A.SER83 by filling A.GLY80-(LYS)-A.GLU84 (90 candidates, BB_DB) +Resolved A.PHE96-()-A.HIS97 by filling A.ILE93-(GKFH)-A.LYS98 (54 candidates, BB_DB) +Resolved A.GLY108-()-A.TYR109 by filling A.ILE106-(RGYS)-A.ASP111 (99 candidates, BB_DB) +Resolved A.ILE117-()-A.ASP118 by filling A.ASN116-(IDKF)-A.VAL121 (286 candidates, BB_DB) +Resolved A.ASN141-(KN)-A.VAL144 by filling A.TYR138-(EPNKN)-A.VAL144 (86 candidates, BB_DB) +Resolved A.ASP155-()-A.LEU156 by filling A.TYR153-(LDLN)-A.LYS158 (70 candidates, BB_DB) +Failed at loop insertion (A.THR175-(DSESLTGDYKENN)-A.HIS189), only 0 candidates +Resolved A.ASN202-()-A.GLU203 by filling A.GLY197-(DYWDN)-A.GLU203 (48 candidates, BB_DB) +Resolved A.ALA206-(R)-A.ASN208 by filling A.PHE204-(LARN)-A.SER209 (66 candidates, BB_DB) +Resolved A.SER247-()-A.TYR248 by filling A.SER247-(YYK)-A.ASN251 (46 candidates, BB_DB) +Resolved A.ASN261-(RY)-A.PRO264 by filling A.PHE260-(NRY)-A.PRO264 (69 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.THR175-(DSESLTGDYKENN)-A.HIS189), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.THR175-(DSESLTGDYKENN)-A.HIS189), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.THR175-(DSESLTGDYKENN)-A.HIS189), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.THR175-(DSESLTGDYKENN)-A.HIS189), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.THR175-(DSESLTGDYKENN)-A.HIS189), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.THR175-(DSESLTGDYKENN)-A.HIS189 by filling A.THR175-(DSESLTGDYKENNH)-A.ASP190 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.98528e+11) +Perform energy minimization (iteration 2, energy: 16112.4) +No more stereo-chemical problems -> final energy: 13292.3 + + +Build model with the following alignment: +target GMANDQDLSNPEYLYTEDDINQLLKHYLGLDDRISI-----IQHVALNESLLLKQTLHQ- +pdb_id=5ham, cha... -----------DYWYTENEITHLLTAQLD-EKKFSVQPAITFRNTALTE-EMLKDYTAKG + +target ------------------------------------------------V----------- +pdb_id=5ham, cha... EEKNKILAEVQETIKIANLIPDKEERALMLGDAKKREEILKLSDAEREKLKNDLLRGGEA + +target ----LSDI-------FSG-MQEKAVIPLHTGNNHWVAMAIKKGMNDD-IVISYNDPMGVS +pdb_id=5ham, cha... QQQINEDILNRATKDIKDNGKEAAVIPIEMGYGHWTVLVAKYDKKDNQIILTFNDSLGNS + +target I----DDKVTLINCIKELCPGA-KINDLQTVQQTNVYDCGPFVVDNLIKMSQGQPILSTE +pdb_id=5ham, cha... INYDGQKLPKLIDKTLGNLPNKPIIIDEQTKQQTDQSACGVFTVDNGIKIAKGQAILSTE + +target EAKQ-QAQNIRQSQVNFLSENRMITSAAAALADTLLKNNNRITEGVLVDRIFDNKILSVQ +pdb_id=5ham, cha... ESKGEKGLRLREHHAQILTD-AMFKQDAQWIRQQ-------------------------- + +target EKQQLLNNLLDNHIKENKSLTKESLTRMLASTHFVQQQANVLLN +pdb_id=5ham, cha... -------------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 12). +Initialized default backbone scoring for modelling. +Closed: A.GLY62-()-A.MET63 by relaxing A.SER61-(G)-A.MET63 +Closed: A.ASP90-()-A.ILE91 by relaxing A.GLY86-(MNDD)-A.ILE91 +Closed: A.ILE103-()-A.ASP104 by relaxing A.ILE103-(DD)-A.LYS106 +Closed: A.ALA120-()-A.LYS121 by relaxing A.CYS117-(PGA)-A.LYS121 +Trying to merge 8 gap(s) with distance 0. +Merged gap A.GLN54-()-A.VAL55 and A.VAL55-()-A.LEU56 into A.GLN54-(V)-A.LEU56 +Trying to fill 7 gap(s) by database. +Resolved A.GLY29-(L)-A.ASP31 by filling A.GLY29-(LDD)-A.ARG33 (65 candidates, BB_DB) +Failed at loop insertion (A.ILE36-()-A.ILE37), only 0 candidates +Resolved A.GLU44-(S)-A.LEU46 by filling A.ALA41-(LNES)-A.LEU46 (115 candidates, BB_DB) +Failed at loop insertion (A.GLN54-(V)-A.LEU56), only 0 candidates +Resolved A.ILE59-()-A.PHE60 by filling A.ASP58-(IFSGMQ)-A.GLU65 (209 candidates, BB_DB) +Resolved A.GLN161-()-A.GLN162 by filling A.LYS160-(QQA)-A.GLN164 (54 candidates, BB_DB) +Resolved A.GLU176-(N)-A.ARG178 by filling A.SER175-(ENRM)-A.ILE180 (54 candidates, BB_DB) +Trying to merge 2 gap(s) with distance 1. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ILE36-()-A.ILE37), only 0 candidates +Failed at loop insertion (A.GLN54-(V)-A.LEU56), only 0 candidates +Trying to merge 2 gap(s) with distance 2. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ILE36-()-A.ILE37), only 0 candidates +Failed at loop insertion (A.GLN54-(V)-A.LEU56), only 0 candidates +Trying to merge 2 gap(s) with distance 3. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ILE36-()-A.ILE37), only 0 candidates +Failed at loop insertion (A.GLN54-(V)-A.LEU56), only 0 candidates +Trying to fill 2 gap(s) by database. +Resolved A.ILE36-()-A.ILE37 by filling A.TYR27-(LGLDDRISI)-A.ILE37 (103 candidates, BB_DB) +Resolved A.GLN54-(V)-A.LEU56 by filling A.LEU46-(LLKQTLHQV)-A.LEU56 (71 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.40749e+13) +No more stereo-chemical problems -> final energy: 13603.5 + + +Build model with the following alignment: +target QVQLVESGGGLMQAGGSLRLSCAVSGRTFSTAAMGWFRQAPGKEREFVAAIRWSGGSAYY +pdb_id=6mxt, cha... QVQLQESGGGLVQPGGSLRLSCAASGFAFSSYELRWYRQAPGKQHELVAGITTG-GNTYY + +target ADSVKGRFTISRDKAKNTVYLQMNSLKYEDTAVYYCARTENVRSLLSDYATWPYDYWGQG +pdb_id=6mxt, cha... ADSVKGRFTISRDNAKNTVYLQMSNLRPEDTAVYACNANWD---L-------LSDYWGQG + +target TQVTVSSKHHHHHH +pdb_id=6mxt, cha... TQVTVSSH------ + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Trying to merge 3 gap(s) with distance 0. +Merged gap A.ASN101-(VRS)-A.LEU105 and A.LEU105-(LSDYATW)-A.PRO113 into A.ASN101-(VRSLLSDYATW)-A.PRO113 +Trying to fill 2 gap(s) by database. +Resolved A.SER54-(G)-A.GLY56 by filling A.ARG52-(WSG)-A.GLY56 (43 candidates, BB_DB) +Resolved A.ASN101-(VRSLLSDYATW)-A.PRO113 by filling A.ASN101-(VRSLLSDYATWP)-A.TYR114 (1282 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 6.20156e+16) +No more stereo-chemical problems -> final energy: 3353.83 + + +Build model with the following alignment: +target GMPPPADIVKVAIEWPGAYPKLMEIDQKKPLSAIIKEVCDGWSLANHEYFALQHADSSNF +pdb_id=6idx, cha... -----SDIVKVAIEWPGANAQLLEIDQKRPLASIIKEVCDGWSLPNPEYYTLRYADGPQL + +target YITEKNRNEIKNGTILRLTTSPAQNAQQLHERIQSSSMDAKLEALKDLASLSRD +pdb_id=6idx, cha... YITEQTRSDIKNGTILQLAISPSRAARQLMERTQSSNMETRLDAMKELAKLSAD + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 19948.4) +No more stereo-chemical problems -> final energy: 5761.6 + + +Build model with the following alignment: +target SNAGFQQSHYFVALYRFKALEKDDLDFRPGEKITVIDDSNEESWRGKIGEKVGFFPPNFI +pdb_id=6b25, cha... --------NTYVALYKFVPQENEDLEMRPGDIITLLEDSNEDWWKGKIQDRIGFFPANFV + +target IRVRAGERVHRVTRSFVGNREIGQITLKKDQIVVQKGDEAGGYVKVYTGRKVGLFPTDFL +pdb_id=6b25, cha... QRLQQNEKIFRCVRTFIGCKEQGQITLKENQICVSSEEEQDGFIRVLSGKKKGLIPLDVL + +target EEI +pdb_id=6b25, cha... ENI + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.14056e+17) +No more stereo-chemical problems -> final energy: 1298.98 + + +Build model with the following alignment: +target MADAPVIKNADVAYPSFKGSDDPMKTAANNTTYNPAVSYLQETFDNDVKNLAGIDTDHDF +pdb_id=5mqr, cha... ------------------------------------------------------------ + +target WIDKILTRTGAQPTGKGTNDKGAYSYEGSDGNNYLFTRGRAAYMYTHTPNQLGFVGDTAY +pdb_id=5mqr, cha... ------------------------------------------------------------ + +target WDQTSRSGFTVTVNADGSNQTLNEDASQRKQTPSYFTSLFQTGGKSLKIKEVKYITYNNV +pdb_id=5mqr, cha... ------------------------------------------------------------ + +target MVANLTVESTQDRDVTLTTASPFAAEGADGATELTGRVNVKNNLTTIYPRFSANNQDGSN +pdb_id=5mqr, cha... ------------------------------------------------------------ + +target WIVSGGKLTSTLSLKANEPQTVKIQLGLIANELPDSTKEYEARYTGDLKDAAASYKDSVT +pdb_id=5mqr, cha... --------------------------------KYADFSHYAESFNG--ME-DENIVQAIP + +target TY--NKWWVDNAPYVDTPEDNIDKTVVYRWWLSRFNMLDANMPG--NTFQYPTSIEGVLG +pdb_id=5mqr, cha... NAKASEWMEENIPLFECPQRNFEEMYYYRWWSLRKHIKETPVGYGMTEFLVQRSYS---D + +target YNNQIVLTSGMFMMDTKWFRNPEYSY---GTWLSAGDTAKKSKAGYYYYHDNPGDPANWN +pdb_id=5mqr, cha... KYNLIACAIGHHIYESRWLRDPKYLDQIIHTWYR----------------GNDGGPMKKM + +target HSYTQYITRAGWDSYKVHGGPSTVAEELADQGAEDVQGLLASKSEPDNNDNQNNNDNSLI +pdb_id=5mqr, cha... DKFSSWNADAVLARYMVDGDKDFMLDMTKD-----LETEYQRWE------RTNRLKNGLY + +target DWSWWSMTGNDADAVSFSEPGRSGQRMDRADGSANMWANANAAAQAYKAAGDTANAEKMQ +pdb_id=5mqr, cha... ---W---QGDVQDGMEESISGGRNKKYARPTINSYMYGNAKALSIMGILSGDEGMAMRYG + +target AIADKIQKEVTTELWDKSDNLLKHKWLNDGAFAKYKEINNYYPYSEGLMPTGNEDYNKAL +pdb_id=5mqr, cha... MRADTLKSLVENDLWNTRHQFFETM--RTDSSANVREAIGYIPWYFNLPD-TTKKYEVAW + +target RLFEDSNEFP-IFPFFTANQADKAALNF-PG-------SNNFSIINAQPLLQVYSAGIRN +pdb_id=5mqr, cha... KEIMDEKGFSAPYGLTTAERRHPEFRTRGVGKCEWDGAIWPFA---SAQTLTAMANFMNN + +target YDAAKNGYITNEQFKKLLYWVAFAHYQGGDNNYP-DQNEFWNEDNNNVGDVNGDGVINNL +pdb_id=5mqr, cha... Y---PQTVLSDSVYFRQMELYVESQYHRGRPYIGEYLDEVTGYWL--------------- + +target DKNLDAAQNGGKITYRSWIHHTQLGTTNWTMVEDVAGMVPREDNKIELNPIEIP-GWNYF +pdb_id=5mqr, cha... -----K---GDQER-SRYYNHSTF---NDLMITGLIGLRPRLDDTIEINPLIPADKWDWF + +target TVNNLRYHDQDVSIVWDKDGSHYGGPAGYSLYVGGKLAFTSDKLAHLIYDPAAGTVEVKD +pdb_id=5mqr, cha... CLDNVLYHGHNLTILWDKNGDRYHCGKGLRIFVNGKEAGHADTLTRLVCEN--------- + +target DSSAQVTVGAEAVKNVKAANQVTFNADQRVTDLFAKSGTNVLEHHHHHH +pdb_id=5mqr, cha... ------------------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 24). +Initialized default backbone scoring for modelling. +Closed: A.PRO603-()-A.ILE604 by relaxing A.PHE602-(PIF)-A.PRO606 +Closed: A.PHE620-()-A.PRO621 by relaxing A.LEU618-(NF)-A.PRO621 +Closed: A.PRO678-()-A.ASP679 by relaxing A.PRO678-(DQN)-A.GLU682 +Closed: A.PRO757-()-A.GLY758 by relaxing A.ILE756-(P)-A.GLY758 +Trying to merge 20 gap(s) with distance 0. +Merged gap A.ILE473-(DWS)-A.TRP477 and A.TRP477-(WSM)-A.THR481 into A.ILE473-(DWSWWSM)-A.THR481 +Merged gap A.ASN688-(NNVGDVNGDGVINNLDKNLD)-A.ALA709 and A.ALA709-(AQN)-A.GLY713 into A.ASN688-(NNVGDVNGDGVINNLDKNLDAAQN)-A.GLY713 +Trying to fill 18 gap(s) by database. +Resolved A.GLY286-(DL)-A.LYS289 by filling A.ARG283-(YTGDL)-A.LYS289 (54 candidates, BB_DB) +Resolved A.ASP290-(A)-A.ALA292 by filling A.LYS289-(DAAA)-A.SER294 (87 candidates, BB_DB) +Resolved A.TYR302-()-A.ASN303 by filling A.VAL299-(TTY)-A.ASN303 (126 candidates, BB_DB) +Resolved A.GLY342-()-A.ASN343 by filling A.ASP337-(ANMPG)-A.ASN343 (86 candidates, BB_DB) +Resolved A.GLU352-(GVL)-A.GLY356 by filling A.SER350-(IEGVL)-A.GLY356 (111 candidates, BB_DB) +Resolved A.TYR382-()-A.GLY383 by filling A.SER381-(YGTW)-A.LEU386 (59 candidates, BB_DB) +Failed at loop insertion (A.SER387-(AGDTAKKSKAGYYYYH)-A.ASP404), only 0 candidates +Resolved A.ASP443-(QGAED)-A.VAL449 by filling A.ASP443-(QGAEDVQG)-A.LEU452 (66 candidates, BB_DB) +Resolved A.SER457-(EPDNND)-A.ASN464 by filling A.LYS456-(SEPDNNDNQ)-A.ASN466 (53 candidates, BB_DB) +Resolved A.ILE473-(DWSWWSM)-A.THR481 by filling A.ASP469-(NSLIDWSWWSM)-A.THR481 (126 candidates, BB_DB) +Resolved A.LYS558-(WL)-A.ASN561 by filling A.LYS558-(WLNDG)-A.ALA564 (46 candidates, BB_DB) +Resolved A.PRO583-(T)-A.GLY585 by filling A.PRO583-(TGN)-A.GLU587 (42 candidates, BB_DB) +Resolved A.GLY622-()-A.SER623 by filling A.ALA617-(LNFPG)-A.SER623 (115 candidates, BB_DB) +Resolved A.SER627-(IIN)-A.ALA631 by filling A.ASN624-(NFSIIN)-A.ALA631 (54 candidates, BB_DB) +Resolved A.TYR645-(DAA)-A.LYS649 by filling A.ASN644-(YDAAK)-A.ASN650 (77 candidates, BB_DB) +Failed at loop insertion (A.ASN688-(NNVGDVNGDGVINNLDKNLDAAQN)-A.GLY713), only 0 candidates +Resolved A.THR717-(Y)-A.ARG719 by filling A.ILE716-(TYR)-A.SER720 (47 candidates, BB_DB) +Resolved A.LEU727-(GTT)-A.ASN731 by filling A.GLN726-(LGTTN)-A.TRP732 (46 candidates, BB_DB) +Trying to merge 2 gap(s) with distance 1. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.SER387-(AGDTAKKSKAGYYYYH)-A.ASP404), only 0 candidates +Failed at loop insertion (A.ASN688-(NNVGDVNGDGVINNLDKNLDAAQN)-A.GLY713), only 0 candidates +Trying to merge 2 gap(s) with distance 2. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.SER387-(AGDTAKKSKAGYYYYH)-A.ASP404), only 0 candidates +Failed at loop insertion (A.ASN688-(NNVGDVNGDGVINNLDKNLDAAQN)-A.GLY713), only 0 candidates +Trying to merge 2 gap(s) with distance 3. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.SER387-(AGDTAKKSKAGYYYYH)-A.ASP404), only 0 candidates +Failed at loop insertion (A.ASN688-(NNVGDVNGDGVINNLDKNLDAAQN)-A.GLY713), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.SER387-(AGDTAKKSKAGYYYYH)-A.ASP404), only 0 candidates +Failed at loop insertion (A.ASN688-(NNVGDVNGDGVINNLDKNLDAAQN)-A.GLY713), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.SER387-(AGDTAKKSKAGYYYYH)-A.ASP404), only 0 candidates +Failed at loop insertion (A.ASN688-(NNVGDVNGDGVINNLDKNLDAAQN)-A.GLY713), only 0 candidates +Trying to fill 2 gap(s) by Monte Carlo. +Resolved A.SER387-(AGDTAKKSKAGYYYYH)-A.ASP404 by filling A.SER387-(AGDTAKKSKAGYYYYHD)-A.ASN405 (6 candidates, BB) +Resolved A.ASN688-(NNVGDVNGDGVINNLDKNLDAAQN)-A.GLY713 by filling A.ASN688-(NNVGDVNGDGVINNLDKNLDAAQNG)-A.GLY714 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.41096e+25) +Perform energy minimization (iteration 2, energy: 48628.9) +No more stereo-chemical problems -> final energy: 36045 + + +Build model with the following alignment: +target MGSSHHHHHHSSGLVPRGSHMAGQGESGNPPATDKERFIASLMARMSNAEKIGQLRLVSV +pdb_id=5tf0, cha... ----------------------------------MDRFIDALMKKMTVEEKIGQLNLPVS + +target G----ADHPKEALMADIRAGKVGAIFNTVTRPDIRAMQDQV-RHSRLKIPLFHAYDVAHG +pdb_id=5tf0, cha... G---------SDVAKKIEQGLVGGLLNLKGVEKIRDVQKLAIEKSRLGIPLIFGMDVVHG + +target HRTIFPISLGLAASWDPEVVARSARISALEASADGLDMSFSPMVDITRDARWGRVSEGFG +pdb_id=5tf0, cha... YETIFPIPLGLSCSWDMEAIRKSARVAAIEASADGISWTFSPMVDISRDPRWGRVSEGNG + +target EDTYLTSLLSGVMVRAYQG---SNL-AAPDSIMAAVKHFALYGAAEGGRDYNTVDMSLPR +pdb_id=5tf0, cha... EDPFLGGAIAKAMVSGYQGIDLNNQLKRNDEIMACVKHFALYGAGEAGRDYNTVDMSRNR + +target MFQDYLPPYKAAVDAGAGAVMVSLNTINGVPATANRWLLTDLLRQQWGFKGLTISNHGAV +pdb_id=5tf0, cha... MFNEYMYPYQAAVDAGVGSVMASFNEIDGIPATANKWLMTDVLRKQWGFDGFVVTDFTGI + +target KELIKHGLAGNERDATRLAIQAGVDMNMNDDLYSTWLPKLLAAGEIDQADIDRACRDVLA +pdb_id=5tf0, cha... SEMIAHGIG-DLQTVSARALNAGVDMDMVSEGFTGTIKKSIDEGKISMETLDKACRRILE + +target AKYDLGLFADPYRRLGKPDDPPFDTNAESRLHRQAAREVAREGLVLLKNRD------GLL +pdb_id=5tf0, cha... AKYKLGLFDNPYKYC---DLKRPKRDIFTKEHRDAARKIAGESFVLLKNDKS--SANPTL + +target PLKKQGRIAVIGPLAKSQRDVIGSWSAAGVPRQAVTVYQGLANAVGERATLLYAKGANVS +pdb_id=5tf0, cha... PLKKEGTVAVIGPLANTRSNMPGTWSVAARLNDYPSVYEGLKEMMKGKVNITYAKGSNLI + +target GDQAILDYLNSYNPEVEVDPRSAEAMLEEALRTARDADLVVAVVGESQGMAHEASSRTDL +pdb_id=5tf0, cha... SDAAYEERATMFGRSLNRDNRTDKEMLDEALKVAANADVIIAALGESSEMSGESSSRTNL + +target RIPASQRRLLKALKATGKPLVLVLMNGRPLSLGWEQENADAILETWFSGTEGGNAIADVL +pdb_id=5tf0, cha... ALPDVQRTLLEALLKTGKPVVLTLFTGRPLTLTWEQEHVPAILNVWFGGSEAAYAIGDVL + +target FGEHNPSGKLTMSFPRSVGQVPVYYNHLNTGRPMDHD-NPGKYTSRYFDEANGPLYPFGY +pdb_id=5tf0, cha... FGDVNPSGKLTMTFPKNVGQIPLFYNHKNTGRPLLEGKWFEKFRSNYLDVDNDPLYPFGY + +target GLSYTEFSLSPLRLSSERLARGATLEARVTLSNSGKRAGATVVQLYLQDPVASLSRPVKE +pdb_id=5tf0, cha... GLSYTNFQYSDITLSAPTMGQDGSVTAMVTVTNTGKYDGAEVVQLYIRDLVGSITRPVKE + +target LRGFRKVMLEPGESREIVFRLGEADLKFYDSQLRHTAEPGEFKVFVGLDSAQTESRSFTL +pdb_id=5tf0, cha... LKGFDKIFLKAGESKTVSFKITPELLRFYDYELNYVAEPGDFDIMIGGNSQSVKTTHLSL + +target L +pdb_id=5tf0, cha... - + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 8). +Initialized default backbone scoring for modelling. +Closed: A.VAL97-()-A.ARG98 by relaxing A.GLN96-(VR)-A.HIS99 +Closed: A.LEU197-()-A.ALA198 by relaxing A.ASN196-(LA)-A.ALA199 +Closed: A.ASP622-()-A.ASN623 by relaxing A.HIS621-(DNP)-A.GLY625 +Trying to merge 5 gap(s) with distance 0. +Trying to fill 5 gap(s) by database. +Resolved A.GLY61-(ADHPK)-A.GLU67 by filling A.SER59-(VGADHPK)-A.GLU67 (130 candidates, BB_DB) +Resolved A.GLY194-()-A.SER195 by filling A.GLN193-(GSNLA)-A.ALA199 (40 candidates, BB_DB) +Resolved A.ALA300-(G)-A.ASN302 by filling A.GLY298-(LAG)-A.ASN302 (90 candidates, BB_DB) +Resolved A.LEU366-(GKP)-A.ASP370 by filling A.ARG365-(LGKPDD)-A.PRO372 (44 candidates, BB_DB) +Resolved A.ASP402-()-A.GLY403 by filling A.ASN400-(RDG)-A.LEU404 (74 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 9.7099e+26) +No more stereo-chemical problems -> final energy: 3422.74 + + +Build model with the following alignment: +target TMTSVGVRALRQQASELLRRVEAGETIEITDRGRPVALLSPLPQ +pdb_id=4zlx, cha... -MQSINFRTARGNLSEVLNNVEAGEEVEITRRGREPAVIVSKAT + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 4.1544e+14) +No more stereo-chemical problems -> final energy: -2271.52 + + +Build model with the following alignment: +target GSHMQALSTRTAKNTLPRAFAMPQPQVPARQPIALISVHGDPAADVGHESAGGQNIYVRQ +pdb_id=6n1x, cha... ------------------------------MKIGITC---YPS-------MGGSGIIATE + +target LGEALAAAGWHVDMFTRKTDPNDPDVIEHSPHCRTIRLQAGPLTYIPREKLFETLPKFVE +pdb_id=6n1x, cha... LGIKLAERGHEVHFITSNIPFRI---RKPLPNMIFHQVEVNQYAVFQY---PPYDITLST + +target AFKAYHAKYGYPLIHTNYWL-SGWVGWQLRQQ--FNFQWLHTYHSLGVVKYQVASEQAQR +pdb_id=6n1x, cha... KIAEVIKEYDLDLLHMHYAVPHAICGILAREMSGKDIKIMTTLHGTDITVLG---Y---D + +target DETRLMVEKAILENADCVIVTSPQEEAYLRR-WVSKAGQTRLIPCGTNLKLFYPVA--DA +pdb_id=6n1x, cha... H-SLQGAIKFGIEKSDIVTSVSKSLAQETHEIIET-NKEIIPIYNFVRENEFPTKHNTAL + +target RAQLNLPADEPIVLYVGRFDRRKGIETLVAAMAQIP---QGQLLLVGGSDPQRSDGAERR +pdb_id=6n1x, cha... KSQFGIAPDEKVLIHVSNFRQVKRIDTIIETFAKVREKIPSKLILLGD-------GPELV + +target RIEGLVQEYNLGDRVTFVGQIDHEYLAVYYSAANVCVVPSYYEPFGLVAIEAMACGTPVI +pdb_id=6n1x, cha... PMRQLTKELNVEEDVLFLGK--QDCVSEFYQLSDLVLLLSEKESFGLTLLEAMKTGVVPI + +target ASAVGGLQFTVIPEETGLLVPPQDANALANAIQRILADPAWARTLGKNGRERVQALFNWE +pdb_id=6n1x, cha... GSNAGGIKEVIKHGETGFVVDVGDCDSASDYAIRLLEDKVLYNKLQKNMLADIAERFGSE + +target AIALQMGQLYRQLFAASLMGNSPRLEMVKNTASLAAVTKAALAS +pdb_id=6n1x, cha... LITDQYEYYYQKMLN----------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 15). +Initialized default backbone scoring for modelling. +Closed: A.LEU140-()-A.SER141 by relaxing A.LEU140-(S)-A.GLY142 +Trying to merge 14 gap(s) with distance 0. +Merged gap A.GLN169-(VAS)-A.GLU173 and A.GLU173-(QAQ)-A.ARG177 into A.GLN169-(VASEQAQ)-A.ARG177 +Trying to fill 13 gap(s) by database. +Resolved A.SER37-(VHG)-A.ASP41 by filling A.LEU35-(ISVHGD)-A.PRO42 (43 candidates, BB_DB) +Resolved A.ALA43-(ADVGHES)-A.ALA51 by filling A.GLY40-(DPAADVGHESA)-A.GLY52 (57 candidates, BB_DB) +Resolved A.ASP83-(PDV)-A.ILE87 by filling A.PRO81-(NDPDV)-A.ILE87 (54 candidates, BB_DB) +Resolved A.ARG108-(EKL)-A.PHE112 by filling A.TYR105-(IPREKL)-A.PHE112 (47 candidates, BB_DB) +Resolved A.GLN151-()-A.PHE152 by filling A.LEU148-(RQQ)-A.PHE152 (66 candidates, BB_DB) +Resolved A.GLN169-(VASEQAQ)-A.ARG177 by filling A.GLN169-(VASEQAQR)-A.ASP178 (58 candidates, BB_DB) +Resolved A.ASP178-(E)-A.THR180 by filling A.ALA175-(QRDE)-A.THR180 (59 candidates, BB_DB) +Resolved A.ARG208-()-A.TRP209 by filling A.ARG207-(RWV)-A.SER211 (82 candidates, BB_DB) +Resolved A.SER211-(K)-A.ALA213 by filling A.SER211-(KAG)-A.GLN215 (41 candidates, BB_DB) +Resolved A.ALA232-()-A.ASP233 by filling A.VAL231-(ADAR)-A.ALA236 (65 candidates, BB_DB) +Resolved A.PRO270-()-A.GLN271 by filling A.ILE269-(PQGQ)-A.LEU274 (40 candidates, BB_DB) +Resolved A.GLY279-(SDPQRSD)-A.GLY287 by filling A.GLY278-(GSDPQRSDG)-A.ALA288 (44 candidates, BB_DB) +Resolved A.GLN311-(ID)-A.HIS314 by filling A.GLY310-(QIDHE)-A.TYR316 (156 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.69782e+16) +Perform energy minimization (iteration 2, energy: 17205.7) +Perform energy minimization (iteration 3, energy: 11942.8) +No more stereo-chemical problems -> final energy: 10334.3 + + +Build model with the following alignment: +target MTTADLILINNWHVVANVEDCKPG-----SITTARLLGVKLVLWRSQEQNSPIQVWQDYC +pdb_id=6icp, cha... ---EREYLRHFWHPVCTVTELEKAHPSSLGPLAVKLLNEQLVVAKL---GDEYVAMRDRC + +target PHRGVPLSMGEVANNTLVCPYHGWRYNQAGKCVQIPAHPDMVPPASAQAKTYHCQERYGL +pdb_id=6icp, cha... AHRSAKLSLGTVSGNRLQCPYHGWQYDTHGACQLVPACPNSPIPNKAKVDRFDCEERYGL + +target VWVCLGNPV--NDIPSFPEWDDPNYHKTYTKSYLIQASPFRVMDNSIDVSHFPFIHDGWL +pdb_id=6icp, cha... IWIRLDSSFDCTEIPYFSAANDPRLRIVIQEPYWWDATAERRWENFTDFSHFAFIHPGTL + +target GDRNYTKVEDF---EVKV-DKDGLTMGKYQFQTSRIVSHIEDDSWVNWFRLSHPLCQYC- +pdb_id=6icp, cha... FDPNNAEPPIVPMDRFNGQFRFVYDTP---------------PIGSFSYTCSMPFAINLE + +target VSE-SPEMRIVDLMTIAPIDEDNSVLRMLIMWNGSEMLESKMLTEYDETIEQDIRILHSQ +pdb_id=6icp, cha... VSKYSSSSLHVLFNVSCPVDSHTTKNFLIFAREQSDDSDYLHIAFQDLVLAEDKPVIESQ + +target QPARLPLLAPKQINTQGLPQEIHVPSDRGTVAYRRWLKELGVTYGVC +pdb_id=6icp, cha... WPKDAPA---------D---EVSVVADKVSIQYRKWLRELKE----- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 10). +Initialized default backbone scoring for modelling. +Trying to merge 10 gap(s) with distance 0. +Merged gap A.LEU294-(LAPKQINTQ)-A.GLY304 and A.GLY304-(LPQ)-A.GLU308 into A.LEU294-(LAPKQINTQGLPQ)-A.GLU308 +Trying to fill 9 gap(s) by database. +Resolved A.GLY24-()-A.SER25 by filling A.PRO23-(GSIT)-A.THR28 (134 candidates, BB_DB) +Resolved A.SER41-(QEQ)-A.ASN45 by filling A.SER41-(QEQNS)-A.PRO47 (89 candidates, BB_DB) +Resolved A.VAL124-()-A.ASN125 by filling A.GLY121-(NPVN)-A.ASP126 (81 candidates, BB_DB) +Resolved A.PHE184-()-A.GLU185 by filling A.PHE184-(EVKVD)-A.LYS190 (82 candidates, BB_DB) +Failed at loop insertion (A.GLY196-(KYQFQTSRIVSHIED)-A.ASP212), only 0 candidates +Resolved A.CYS228-()-A.VAL229 by filling A.CYS228-(VSESPE)-A.MET235 (308 candidates, BB_DB) +Failed at loop insertion (A.LEU294-(LAPKQINTQGLPQ)-A.GLU308), only 0 candidates +Trying to merge 2 gap(s) with distance 1. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.GLY196-(KYQFQTSRIVSHIED)-A.ASP212), only 0 candidates +Failed at loop insertion (A.LEU294-(LAPKQINTQGLPQ)-A.GLU308), only 0 candidates +Trying to merge 2 gap(s) with distance 2. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.GLY196-(KYQFQTSRIVSHIED)-A.ASP212), only 0 candidates +Failed at loop insertion (A.LEU294-(LAPKQINTQGLPQ)-A.GLU308), only 0 candidates +Trying to merge 2 gap(s) with distance 3. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.GLY196-(KYQFQTSRIVSHIED)-A.ASP212), only 0 candidates +Failed at loop insertion (A.LEU294-(LAPKQINTQGLPQ)-A.GLU308), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.GLY196-(KYQFQTSRIVSHIED)-A.ASP212), only 0 candidates +Failed at loop insertion (A.LEU294-(LAPKQINTQGLPQ)-A.GLU308), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.GLY196-(KYQFQTSRIVSHIED)-A.ASP212), only 0 candidates +Failed at loop insertion (A.LEU294-(LAPKQINTQGLPQ)-A.GLU308), only 0 candidates +Trying to fill 2 gap(s) by Monte Carlo. +Resolved A.GLY196-(KYQFQTSRIVSHIED)-A.ASP212 by filling A.GLY196-(KYQFQTSRIVSHIEDD)-A.SER213 (6 candidates, BB) +Resolved A.LEU294-(LAPKQINTQGLPQ)-A.GLU308 by filling A.LEU294-(LAPKQINTQGLPQE)-A.ILE309 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 6.67984e+13) +Perform energy minimization (iteration 2, energy: 18996.3) +Perform energy minimization (iteration 3, energy: 15782.1) +Perform energy minimization (iteration 4, energy: 14495.5) +Perform energy minimization (iteration 5, energy: 13767.4) +No more stereo-chemical problems -> final energy: 13240.1 + + +Build model with the following alignment: +target MGSHHHHHHASEQYPTAIVADREVPFDPEQLRRIREHPCFSEKACHAFGRMHLPVAPKCN +pdb_id=6fz6, cha... -------------------------------------------------TVCVSCQVGCA + +target IQCKYCIRDFDCVNESRPGVTSRVLTPQEALERVDEVLSKYH----YIKVVAVAGPGEPL +pdb_id=6fz6, cha... VGCSFCATGMM-------GL-TRNLTAGEMVAQVVAAARRAREAGRTLTNIVMMGMGEPF + +target AN-EETFETLRLVGEKYPHL-----ILCISTNGLLLPDRIEDLDRIGVT-NITVTLNAVD +pdb_id=6fz6, cha... QNYEATMRMVRILHEEE-GMNFGARRITVSTSGLV--PFIDRLAREPFQVKLAVSLHAPN + +target PTIGEQIYDYVIYKGERYEGLEAAKILLDNQLKGIEEA-VRRKKIVKVNTVLIPGIND-- +pdb_id=6fz6, cha... DDLRSSLVPL----NRRY--------PIGELIAACRRYVGETGRRVTFEYVLIDGVNDSD + +target KHVFDIARKIKSMGVFIHNVMPLIPQYKFAHIKPPTPEEKRAIQDELSKIIKQMRHCRQC +pdb_id=6fz6, cha... ANAEELARLLRGLLC-HVNLIPLNPTPAA-PFGRPSVERINRFEQILRAR---------- + +target RSDAIGRLGCDIQQELEKGKKKS +pdb_id=6fz6, cha... ----------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 14). +Initialized default backbone scoring for modelling. +Closed: A.HIS102-()-A.TYR103 by relaxing A.HIS102-(YI)-A.LYS105 +Closed: A.ASN118-()-A.GLU119 by relaxing A.ALA117-(NE)-A.GLU120 +Closed: A.ALA207-()-A.VAL208 by relaxing A.GLU206-(AV)-A.ARG209 +Closed: A.ASP226-()-A.LYS227 by relaxing A.ASP226-(KH)-A.VAL229 +Trying to merge 10 gap(s) with distance 0. +Trying to fill 10 gap(s) by database. +Resolved A.ASP71-(CVNESRP)-A.GLY79 by filling A.ASP69-(FDCVNESRPG)-A.VAL80 (83 candidates, BB_DB) +Resolved A.VAL80-(T)-A.SER82 by filling A.SER76-(RPGVT)-A.SER82 (44 candidates, BB_DB) +Resolved A.TYR132-(P)-A.HIS134 by filling A.GLY129-(EKYPHL)-A.ILE136 (40 candidates, BB_DB) +Resolved A.LEU145-(LP)-A.ASP148 by filling A.ASN142-(GLLLP)-A.ASP148 (45 candidates, BB_DB) +Resolved A.THR159-()-A.ASN160 by filling A.ARG155-(IGVT)-A.ASN160 (93 candidates, BB_DB) +Resolved A.TYR179-(VIYK)-A.GLY184 by filling A.ASP178-(YVIYKGER)-A.TYR187 (46 candidates, BB_DB) +Resolved A.TYR187-(EGLEAAKI)-A.LEU196 by filling A.LYS183-(GERYEGLEAAKI)-A.LEU196 (145 candidates, BB_DB) +Resolved A.VAL241-(F)-A.ILE243 by filling A.SER238-(MGVF)-A.ILE243 (50 candidates, BB_DB) +Resolved A.PHE255-(A)-A.HIS257 by filling A.TYR253-(KFAH)-A.ILE258 (71 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 6.07141e+14) +Perform energy minimization (iteration 2, energy: 14672.6) +No more stereo-chemical problems -> final energy: 9638.79 + + +Build model with the following alignment: +target MALDRPDRSGAVRVSAPARLSFTLISLDGSSLR-----RNGIAAMAVDRPGLTAEVREAA +pdb_id=5v2l, cha... ----------MLSGKARAHTNIALIKYWGKANEEYILPMNSSLSLTLDAFYTETTVTFDA + +target ----DGIVAVTGTA-----EETARELAAALEALRKLWDG-PAARVDVLEALPQHSGFGSK +pdb_id=5v2l, cha... HYSEDV-FILNGILQNEKQTKKVKEFLNLVRQQ---ADCTWFAKVESQNFVPTAAGLASS + +target TSTLLAVGHAYGRLCGVEPDLRELARTLGRGRTSGASTGLSAYGGFLVD-GGHVNPPDFA +pdb_id=5v2l, cha... ASGLAALAGACNVALGLNLSAKDLSRLARRG--SGS-ACRSIFGGFAQWNKGHSDET--- + +target EAPQKYLRPSRFAQQVAPPKPVVRLDFP-DWPVLVL-LTHGR-HLGGQEELEWFHSVAPI +pdb_id=5v2l, cha... SFA------------ENIPA----NNWENELAMLFILIN------SSRDGMKRTVETSSF + +target PAEESWRTSHLVFMGLAPAVLEQDFDAFCAAVNEIT--FTG-HFKQAQI-AFQGD---AV +pdb_id=5v2l, cha... YQGWLDN-VEKDLSQVHEAIKTKDFPRLGEIIEANGLRMHGTTLGAVPPFTYWSPGSLQA + +target ADVLEAGRAAPSVDAIALSVTGPACFAFTKRPEDAERWAWELKNRGLIRDFWFTRANNQG +pdb_id=5v2l, cha... MALVRQARAKG-IPCYFTMDAGPNVKVLVEKK-NLEALKTFLSEHFSKEQLVPAFA-GPG + +target LATTVVS +pdb_id=5v2l, cha... IELF--- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 23). +Initialized default backbone scoring for modelling. +Closed: A.GLY85-()-A.PRO86 by relaxing A.GLY85-(PAA)-A.ARG89 +Closed: A.ASP154-()-A.GLY155 by relaxing A.ASP154-(GGH)-A.VAL158 +Closed: A.PRO192-()-A.ASP193 by relaxing A.ASP190-(FPD)-A.TRP194 +Closed: A.GLY260-()-A.HIS261 by relaxing A.THR259-(GH)-A.PHE262 +Trying to merge 19 gap(s) with distance 0. +Trying to fill 19 gap(s) by database. +Resolved A.ARG33-()-A.ARG34 by filling A.SER30-(SLRRN)-A.GLY36 (111 candidates, BB_DB) +Failed at loop insertion (A.ALA55-()-A.ASP56), only 1 candidates +Resolved A.GLY57-(I)-A.VAL59 by filling A.GLU53-(AADGI)-A.VAL59 (54 candidates, BB_DB) +Resolved A.ALA65-()-A.GLU66 by filling A.VAL61-(TGTAE)-A.GLU67 (117 candidates, BB_DB) +Resolved A.LEU79-(RKL)-A.TRP83 by filling A.LEU79-(RKLWDG)-A.PRO86 (69 candidates, BB_DB) +Resolved A.GLY136-(RT)-A.SER139 by filling A.GLY134-(RGRTSG)-A.ALA141 (46 candidates, BB_DB) +Resolved A.ALA141-(S)-A.THR143 by filling A.THR138-(SGAS)-A.THR143 (77 candidates, BB_DB) +Resolved A.PRO161-(DFA)-A.GLU165 by filling A.HIS157-(VNPPDFAE)-A.ALA166 (141 candidates, BB_DB) +Failed at loop insertion (A.PRO167-(QKYLRPSRFAQQ)-A.VAL180), only 0 candidates +Resolved A.LYS184-(PVVR)-A.LEU189 by filling A.ALA181-(PPKPVVR)-A.LEU189 (82 candidates, BB_DB) +Failed at loop insertion (A.LEU199-()-A.LEU200), only 0 candidates +Resolved A.THR201-(HGRHL)-A.GLY207 by filling A.THR201-(HGRHL)-A.GLY207 (165 candidates, BB_DB) +Resolved A.ARG228-(T)-A.SER230 by filling A.SER226-(WRTS)-A.HIS231 (83 candidates, BB_DB) +Resolved A.THR257-()-A.PHE258 by filling A.ILE256-(TF)-A.THR259 (42 candidates, BB_DB) +Resolved A.ILE267-()-A.ALA268 by filling A.LYS263-(QAQI)-A.ALA268 (89 candidates, BB_DB) +Resolved A.ASP272-()-A.ALA273 by filling A.ILE267-(AFQGD)-A.ALA273 (389 candidates, BB_DB) +Resolved A.PRO285-(S)-A.VAL287 by filling A.ALA283-(APSV)-A.ASP288 (75 candidates, BB_DB) +Resolved A.PRO306-(E)-A.ASP308 by filling A.THR303-(KRPE)-A.ASP308 (51 candidates, BB_DB) +Resolved A.ALA330-(N)-A.ASN332 by filling A.THR328-(RAN)-A.ASN332 (51 candidates, BB_DB) +Trying to merge 2 gap(s) with distance 1. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.PRO167-(QKYLRPSRFAQQ)-A.VAL180), only 0 candidates +Resolved A.LEU199-()-A.LEU200 by filling A.LEU199-(LTHGRH)-A.LEU206 (68 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.PRO167-(QKYLRPSRFAQQ)-A.VAL180), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.PRO167-(QKYLRPSRFAQQ)-A.VAL180), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.PRO167-(QKYLRPSRFAQQ)-A.VAL180), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.PRO167-(QKYLRPSRFAQQ)-A.VAL180), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.PRO167-(QKYLRPSRFAQQ)-A.VAL180 by filling A.PRO167-(QKYLRPSRFAQQV)-A.ALA181 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 6.36795e+20) +No more stereo-chemical problems -> final energy: 15816.2 + + +Build model with the following alignment: +target MARGFQGVMLRGLGARDHQATVVDKEYIAPHFVRVRLVSPTLFDEVIVEPTSWLRFWFPD +pdb_id=5u1d, cha... ------------------------------------------------------------ + +target PDGSDTEFQRAYTITESDPETGRFAVDMVLHEPAGPASTWARTVEPGATIAVMSMGSRGF +pdb_id=5u1d, cha... ------------------------------------------------------------ + +target SVPEDPEDRPVGYLLIGDSASTPAINGIIEVVPHDIPIELYLEQHHDDDVLIPLAEHPRL +pdb_id=5u1d, cha... ------------------------------------------------------------ + +target RVHRVSRDDASSLAAALELRDWSNWYCWAGPEAGALKQVRTRLRDEFGFPKREVYAQAYW +pdb_id=5u1d, cha... ------------------------------------------------------------ + +target TEGRAMGSSRGETSTPAKPAAKTAPAKAAAKPAAASGAGTPEHAAAPAAATTGAPQAAPA +pdb_id=5u1d, cha... ------------------------------------------------------------ + +target PGAAQPRTPVRGRWRAEAGSRLLAPLKKPLIVSGVLQALITLIELAPFVLLVELARLLLG +pdb_id=5u1d, cha... ---------------VRRLLGCLGSETRRLSLFLVLVVLSSLGEMAIPFFTGRLTDWILQ + +target GAEAERLWTLGLTAVSLIGLGAVLAAAMTLWLHRVDARFAHELRGRLLTKLSRLPLGWFT +pdb_id=5u1d, cha... DGSADTFTRNLTLMSILTIASAVLEFVGDGIYNNTMGHVHSHLQGEVFGAVLRQETEFFQ + +target RRGSASTKQLVQDDTLALHYLITHAIPDAVAAVVAPVAVLVYLFVADWRVALVLFIPVLV +pdb_id=5u1d, cha... QNQTGNIMSRVTEDTSTLSDSLSENLSLFLWYLVRGLCLLGIMLW--VSLTMVTLITLPL + +target YLVLMSVMTIQSGSKIAQAPRWAERMGGEAGAFLEGQPVIRIFGG--AAASRFRRRLDDY +pdb_id=5u1d, cha... LFLLPKKVGKWYQLLEVQVRESLAKSSQVAIEALSAMPTVRSFANEEGEAQKFREKLQEI + +target IDFLVSWQRPFVGKKTLMDLVTRPATFLWIILVAGVPLVVTGRMDPVNLLPFLLLGTTFG +pdb_id=5u1d, cha... KTLNQKEAVAYAVNSWTTSISGM--LLKVGILYIGGQLVTSGAVSSGNLVTFVLYQMQFT + +target ARLLGIGYGLSGIQTGMLAARRIQTVLDEPELVVRDRTGQAGTDHASGDQARPGTVELDR +pdb_id=5u1d, cha... QAVEVLLSIYPRVQKAVGSSEKIFEYLDR-------GL-------L-TPLHLEGLVQFQD + +target VSFEYRP--GVPVIRDVTLTLRPGTVTALVGPSGSGKSTLAALVARFHDVTQGAIRVDGR +pdb_id=5u1d, cha... VSFAYPNRPDVLVLQGLTFTLRPGEVTALVGPNGSGKSTVAALLQNLYQPTGGQLLLDGK + +target DIRTLTADELYRRVGFVLQDAQLVHGSVAENIALAEP-DAGLERIRTAARDAQIHDRITR +pdb_id=5u1d, cha... PLPQYEHRYLHRQVAAVGQEPQVFGRSLQENIAYGLTQKPTMEEITAAAVKSGAHSFISG + +target MPDGYDSVLGAGSA-LSGGERQRVTIARAILADTPVLVLDEATAFADPESEYLVQQAINR +pdb_id=5u1d, cha... LPQGYDTEVDEAGSQLSGGQRQAVALARALIRKPCVLILDDATSALDANSQLQVEQLLYE + +target LT--RDRTVLVIAHRLHTITHADQIVVLDDGRIVEVGTHDELLAAGGRYRGLWDSGRYSS +pdb_id=5u1d, cha... SPERYSRSVLLITQHLSLVEQADHILFLEGGAIREGGTHQQLMEKKGCYWAMVQA----- + +target PDAGRPVSADAVEVGR +pdb_id=5u1d, cha... ---------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 10). +Initialized default backbone scoring for modelling. +Closed: A.GLY525-()-A.ALA526 by relaxing A.GLY525-(A)-A.ALA527 +Closed: A.PRO665-()-A.GLY666 by relaxing A.PRO665-(GV)-A.PRO668 +Closed: A.PRO753-()-A.ASP754 by relaxing A.GLU752-(PD)-A.ALA755 +Closed: A.ALA789-()-A.LEU790 by relaxing A.SER788-(AL)-A.SER791 +Trying to merge 6 gap(s) with distance 0. +Merged gap A.THR636-(GQAGTDH)-A.ALA644 and A.ALA644-(S)-A.GLY646 into A.THR636-(GQAGTDHAS)-A.GLY646 +Trying to fill 5 gap(s) by database. +Resolved A.VAL465-(AD)-A.TRP468 by filling A.PHE464-(VADW)-A.ARG469 (122 candidates, BB_DB) +Resolved A.ARG561-(PA)-A.THR564 by filling A.VAL559-(TRPAT)-A.PHE565 (43 candidates, BB_DB) +Resolved A.GLU627-(PELVVRD)-A.ARG635 by filling A.GLU627-(PELVVRD)-A.ARG635 (865 candidates, BB_DB) +Resolved A.THR636-(GQAGTDHAS)-A.GLY646 by filling A.ASP634-(RTGQAGTDHAS)-A.GLY646 (173 candidates, BB_DB) +Resolved A.THR836-()-A.ARG837 by filling A.THR836-(RDR)-A.THR840 (164 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.04877e+18) +Perform energy minimization (iteration 2, energy: 3584.38) +No more stereo-chemical problems -> final energy: -1362.95 + + +Build model with the following alignment: +target SFSNFPISEETIKLLKGRGVTFLFPIQAKTFHHVYSGKDLIAQARTGTGKTFSFAIPLIE +pdb_id=6em3, cha... ------------------------------------------------------------ + +target KLHGELQDRKRGRAPQVLVLAPTRELANQVSKDFSDITK--KLSVACFYGGTPYGGQFER +pdb_id=6em3, cha... ------------------------------------------------------------ + +target MRNGIDILVGTPGRIKDHIQNGK-LDLTKLKHVVLDEVDQMLDMGFADQVEEILSVAYKK +pdb_id=6em3, cha... ------------------------------------------------------------ + +target DSEDNPQTLLFSATCPHWVFNVAKKYMKSTYEQVDLIGKKTQKTAITVEHLAIKCHWTQR +pdb_id=6em3, cha... --------------------------------------------------GYVVCDSDKR + +target AAVIGDVIRVYSGHQGRTIIFCETKKEAQELSQN-SAIKQDAQSLHGDIPQKQREITLKG +pdb_id=6em3, cha... FLLLFSFLKRN--QKKKIIVFLSSCNSVKYYAELLNYIDLPVLELHGKQKQQKRTNTFFE + +target FRNGSFGVLVATNVAARGLDIPEVDLVIQSSPPKDVESYIHRSGRTGR-AGRTGVCICFY +pdb_id=6em3, cha... FCNAERGILICTDVAARGLDIPAVDWIIQFDPPDDPRDYIHRVGR--------GKSLMFL + +target QHKEEYQLVQVEQKAGIKFKRI +pdb_id=6em3, cha... TPN--------------P---- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Closed: A.ASN271-()-A.SER272 by relaxing A.GLN270-(NS)-A.ALA273 +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.TYR248-(SG)-A.HIS251 by filling A.VAL247-(YSGH)-A.GLN252 (42 candidates, BB_DB) +Resolved A.ARG341-(TGRAGRT)-A.GLY349 by filling A.ARG341-(TGRAGRTG)-A.VAL350 (44 candidates, BB_DB) +Failed at loop insertion (A.LYS358-(EEYQLVQVEQKAGI)-A.LYS373), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LYS358-(EEYQLVQVEQKAGI)-A.LYS373), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LYS358-(EEYQLVQVEQKAGI)-A.LYS373), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LYS358-(EEYQLVQVEQKAGI)-A.LYS373), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LYS358-(EEYQLVQVEQKAGI)-A.LYS373), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LYS358-(EEYQLVQVEQKAGI)-A.LYS373), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.LYS358-(EEYQLVQVEQKAGI)-A.LYS373 by filling A.LYS358-(EEYQLVQVEQKAGI)-A.LYS373 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 37144.5) +No more stereo-chemical problems -> final energy: 4718.34 + + +Build model with the following alignment: +target GDEEEKHLRDMMEIVIKLFMTGDWDAFHEMADPDVKFQVDVGDKHIHRHGREEVVEELIR +pdb_id=1ohs, cha... ----PEHMTAVVQRFVAALNAGDLDGIVALFADDATVENPVGS--EPRSGTAAIREFYAN + +target LLEHWRVRNIRIHDIKLIGDKLVVEGRWETSYGDKSHDEDVELIVIVV-DGKIKKVRIII +pdb_id=1ohs, cha... SLKLPLAVELTQEVR-AVANEAAFAFIVSFEYQGRKTVVAPIDHFRFNGAGKVVSMRAL- + +target R +pdb_id=1ohs, cha... - + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Closed: A.VAL108-()-A.ASP109 by relaxing A.VAL108-(D)-A.GLY110 +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Resolved A.ASP43-(KH)-A.ILE46 by filling A.ASP40-(VGDKH)-A.ILE46 (48 candidates, BB_DB) +Resolved A.ILE75-(K)-A.LEU77 by filling A.ILE72-(HDIK)-A.LEU77 (48 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.21481e+07) +No more stereo-chemical problems -> final energy: 1856.75 + + +Build model with the following alignment: +target DNVEEGNHLYN----AGKYQEALTFFMKPDAVNNPATMNRIGYMYDEGQGVKKDPKEAFK +pdb_id=6onw, cha... ----LGTLYANGTHVKADPHEAEKWLSRAAGQGSPMVQLYLGLMYGHGKGVPRDLNKSLF + +target WYKKAADANLPVAQFNLGLMYQHGTGVSKDINESIKWFRKAAEQNDPDAEMKMGYLTATG +pdb_id=6onw, cha... WVEKAADRGLPHAQLARGLFASFSHYYPRDDEKAVLYLTKAAKQGMPMAQFYLALMYQRG + +target TGVKKDYQEAIQWYQRAAEHGDSAAYAQIGLFYTLGNGVKKDVNRAVQYYIMGAQKGDAR +pdb_id=6onw, cha... RGVEQSNEQALHWNMLAAEQGYPDAEYAMSRMAELGIGVTADKAWSMMWLDRAAHHGMPL + +target AQAFLGKAYALGRGIQPDSEKALYWYKTAARNGNVNAMKELGSIYAKGRLGVKPDQQEAQ +pdb_id=6onw, cha... AQYLMGMAYLEGKSVPQDLPVAAAWFYKAAMQGNADAQLRLGYMYARG-IGVPVDKPKAV + +target RWNDMARKAEQKN +pdb_id=6onw, cha... AWLEKAASAG--- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Resolved A.ASN11-()-A.ALA12 by filling A.ASN11-(AGK)-A.TYR15 (42 candidates, BB_DB) +Resolved A.GLY224-(R)-A.LEU226 by filling A.LYS223-(GRLG)-A.VAL228 (73 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 4.23971e+11) +No more stereo-chemical problems -> final energy: 12570.1 + + +Build model with the following alignment: +target MLNSPTRQQRIELSLPESPLVQFSSAEHTVEVVKVGHPDYEYEIKPGDNLSTIFNQLGFA +pdb_id=3slu, cha... ---------------------------------VQTAYWVQEAVQPGDSLADVLARSGMA + +target YTELMKVMETDLNYLALDTLRPGNVLRFWKGSDNTLAKMELEFSLV---DRAVYTRLNDG +pdb_id=3slu, cha... RDEIARITEKY------RHLRADQSVHVLVGGDGGAREVQFFTDEDGERNLVALEKKGG- + +target SYEFEERKIPGTWKVEPLIGEVDGSFSLSANRAGLGAADVDQIVTLLKDKINFGRDLRRG +pdb_id=3slu, cha... IWRRSASEADMKVLPTLRSVVVKTSARGSLARAEVPVEIRESLSGIFAGRFSL-DGLKEG + +target DRFEVVLSRQLVGEKLTGNSEIQAIKIFNRGKEITAYLH---QD----GQYYDKNGDSLQ +pdb_id=3slu, cha... DAVRLIYDSLYFHGQQVAAGDILAAEVVKGGTRHQAFYYRSDK----GGNYYDEDGRVLQ + +target R--AFQRYPVDSKWRISSNFDPRRLHPVTKRVAPHNGTDFAMPIGTPVYTSGDGVVVMTR +pdb_id=3slu, cha... ---GFNIEPLVYT-RISSPFG-YRMHPILHTWRLHTGIDYAAPQGTPVRASADGVITFKG + +target NHPYAGNYVVIQHGNTYMTRYLHLSKILVKKGQKVSRGQRIGLSGNTGRVTGPHLHYELI +pdb_id=3slu, cha... RKGGYGNAVMIRHANGVETLYAHLSAF-SQAQGNVRGGEVIGFVGSTGRSTGPHLHYEAR + +target VRGRPVNAMKANIPMASSVPKKEMAQFIAKRKELDQMLARQESMLAAQHHHHHH +pdb_id=3slu, cha... INGQPVNPVSVALPTPE-LTQADKAAFAAQKQKADALLAR-------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 11). +Initialized default backbone scoring for modelling. +Trying to merge 11 gap(s) with distance 0. +Merged gap A.HIS216-()-A.GLN217 and A.GLN217-(D)-A.GLY219 into A.HIS216-(QD)-A.GLY219 +Trying to fill 10 gap(s) by database. +Resolved A.ASP71-(LNYLAL)-A.ASP78 by filling A.ASP71-(LNYLALD)-A.THR79 (112 candidates, BB_DB) +Resolved A.VAL106-()-A.ASP107 by filling A.PHE103-(SLV)-A.ASP107 (84 candidates, BB_DB) +Resolved A.ASP116-(G)-A.SER118 by filling A.ARG113-(LNDG)-A.SER118 (87 candidates, BB_DB) +Resolved A.PHE170-(G)-A.ARG172 by filling A.LYS167-(INFG)-A.ARG172 (53 candidates, BB_DB) +Resolved A.HIS216-(QD)-A.GLY219 by filling A.LEU215-(HQDG)-A.GLN220 (70 candidates, BB_DB) +Resolved A.GLN230-(R)-A.ALA232 by filling A.LEU229-(QRAF)-A.GLN234 (127 candidates, BB_DB) +Resolved A.LYS241-(W)-A.ARG243 by filling A.SER240-(KWR)-A.ILE244 (52 candidates, BB_DB) +Resolved A.ASP249-(P)-A.ARG251 by filling A.SER246-(NFDP)-A.ARG251 (42 candidates, BB_DB) +Resolved A.ILE315-(L)-A.VAL317 by filling A.ILE315-(LVKKG)-A.GLN321 (109 candidates, BB_DB) +Resolved A.SER365-(S)-A.VAL367 by filling A.ALA364-(SSV)-A.PRO368 (97 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.91608e+10) +Perform energy minimization (iteration 2, energy: 7457.72) +No more stereo-chemical problems -> final energy: 3437.91 + + +Build model with the following alignment: +target MEKGDTHILVFPFPAQGHINPLLQLSKHLIA-KGIKVSLVTTL-H-V---SNRMQLQGAY +pdb_id=6jtd, cha... ---SKPHVFLLASPGMGHLIPFLELSKRLVTLNTLQVTLFIVSNEATKARSHLMESSNNF + +target SNSVKIEVISD-GSEDRL-ETDTLRQ-YLDRFRQKMTKNLEDFLQKAMVSSNPPKFIIYD +pdb_id=6jtd, cha... HPDLELVDLTPANLSELLSTDATVFKRIFLIT-QAAIKDLESRISSMS---TPPAALIVD + +target STMPWVLEVAKEFGLDRAPFYTQSCALNSINYHVLHG--QLKLPPE--TPTISLPSMPLL +pdb_id=6jtd, cha... VFSMDAFPVADRFGIKKYVFVTLNAWFLALTTYVRTLDREIEGEYVDLPEPIAIPGCKPL + +target RPSDLPAYDFDPASTDTIIDLLTSQYSNIQDANLLFCNTFDKLEGEIIQWMETLG----- +pdb_id=6jtd, cha... RPEDVFDPM-LSR-SSDGYRPYLGMSERLTKADGLLLNTWEALEPVSLKALRE-NEKLNQ + +target ---RPVKTVGPTVPSAYLDKRVENDKHYGLSLFKPNEDVCLKWLDSKPSGSVLYVSYGSL +pdb_id=6jtd, cha... IMTPPLYPVGPVART----TV---QE----VV---GNE-CLDWLSKQPTESVLYVALGSG + +target VEMGEEQLKELALGIKETGKFFLWVVRDTE-----------------A-EKLPPNFVESV +pdb_id=6jtd, cha... GIISYKQMTELAWGLEMSRQRFIWVVRLPTMEKDGACRFFSDVNVKGPLEYLPEGFLDRN + +target AEK-GLVVSWCSQLEVLAHPSVGCFFTHCGWNSTLEALCLGVPVVAFPQWADQVTNAKFL +pdb_id=6jtd, cha... KELGMVLPNWGPQDAILAHPSTGGFLSHCGWNSSLESIVNGVPVIAWPLYAEQKMNATLL + +target -EDVWKVGKRVKRN-EQRLASKEEVRSCIWEVMEGERASEFKSNSMEWKKWAKEAVDEGG +pdb_id=6jtd, cha... TEE-LGVAVRPEVLPTKAVVSRDEIEKMVRRVIESKEGKMKRNRARSVQSDALKAIEKGG + +target SSDKNIEEFVAMLKQT +pdb_id=6jtd, cha... SSYNTLIEVAKEFEK- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 26). +Initialized default backbone scoring for modelling. +Closed: A.ALA31-()-A.LYS32 by relaxing A.ILE30-(AKG)-A.ILE34 +Closed: A.ASP65-()-A.GLY66 by relaxing A.ILE63-(SD)-A.GLY66 +Closed: A.LEU71-()-A.GLU72 by relaxing A.ARG70-(LET)-A.ASP74 +Closed: A.GLN78-()-A.TYR79 by relaxing A.ARG77-(QYL)-A.ASP81 +Closed: A.GLU155-()-A.THR156 by relaxing A.PRO154-(ETPT)-A.ILE159 +Closed: A.ALA310-()-A.GLU311 by relaxing A.ALA310-(E)-A.LYS312 +Closed: A.ASN393-()-A.GLU394 by relaxing A.ASN393-(E)-A.GLN395 +Trying to merge 19 gap(s) with distance 0. +Merged gap A.LEU42-()-A.HIS43 and A.HIS43-()-A.VAL44 into A.LEU42-(H)-A.VAL44 +Merged gap A.LEU42-(H)-A.VAL44 and A.VAL44-()-A.SER45 into A.LEU42-(HV)-A.SER45 +Merged gap A.THR220-(L)-A.GLY222 and A.GLY222-()-A.ARG223 into A.THR220-(LG)-A.ARG223 +Trying to fill 16 gap(s) by database. +Resolved A.LEU42-(HV)-A.SER45 by filling A.THR40-(TLHV)-A.SER45 (56 candidates, BB_DB) +Resolved A.PHE83-(R)-A.GLN85 by filling A.PHE83-(RQKM)-A.THR88 (60 candidates, BB_DB) +Resolved A.MET99-(VSS)-A.ASN103 by filling A.GLN96-(KAMVSS)-A.ASN103 (74 candidates, BB_DB) +Resolved A.GLY148-()-A.GLN149 by filling A.GLY148-(QLKL)-A.PRO153 (87 candidates, BB_DB) +Resolved A.ASP176-(F)-A.ASP178 by filling A.TYR175-(DFD)-A.PRO179 (52 candidates, BB_DB) +Resolved A.ALA180-(S)-A.THR182 by filling A.PRO179-(AST)-A.ASP183 (45 candidates, BB_DB) +Resolved A.THR220-(LG)-A.ARG223 by filling A.GLU219-(TLGRP)-A.VAL225 (87 candidates, BB_DB) +Resolved A.SER234-(AYLD)-A.LYS239 by filling A.PRO233-(SAYLDK)-A.ARG240 (62 candidates, BB_DB) +Resolved A.ARG240-(VEN)-A.ASP244 by filling A.LYS239-(RVEND)-A.LYS245 (43 candidates, BB_DB) +Resolved A.LYS245-(HYGL)-A.SER250 by filling A.ASP244-(KHYGLS)-A.LEU251 (161 candidates, BB_DB) +Resolved A.LEU251-(FKP)-A.ASN255 by filling A.GLY248-(LSLFKPN)-A.GLU256 (51 candidates, BB_DB) +Resolved A.ASP257-(V)-A.CYS259 by filling A.LYS253-(PNEDV)-A.CYS259 (63 candidates, BB_DB) +Resolved A.GLU309-()-A.ALA310 by filling A.VAL305-(RDTEA)-A.GLU311 (90 candidates, BB_DB) +Resolved A.LYS324-()-A.GLY325 by filling A.VAL321-(AEK)-A.GLY325 (87 candidates, BB_DB) +Resolved A.LEU380-()-A.GLU381 by filling A.ALA377-(KFLE)-A.ASP382 (58 candidates, BB_DB) +Resolved A.ASP382-(V)-A.TRP384 by filling A.PHE379-(LEDV)-A.TRP384 (44 candidates, BB_DB) +Rebuilding sidechains. +Trying to fix 1 ring punch(es). +Trying to fill 1 gap(s) by database. +Resolved A.ARG82-(F)-A.ARG84 by filling A.ARG82-(FR)-A.GLN85 (47 candidates, BB_DB) +Minimize energy. +Perform energy minimization (iteration 1, energy: 7.02593e+18) +Perform energy minimization (iteration 2, energy: 38158.8) +No more stereo-chemical problems -> final energy: 32065.3 + + +Build model with the following alignment: +target DLQLLHQKVEEQAAKYKHRVPKKCCYDGARENKYETCEQRVARVTIGPHCIRAFNECCTI +pdb_id=4p3a, cha... NLHLLRQKIEEQAAKYKHSVPKKCCYDGARVNFYETCEERVARVTIGPLCIRAFNECCTI + +target ADKIRKESHHKGMLLGR +pdb_id=4p3a, cha... ANKIRKES--------- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 8054.73) +No more stereo-chemical problems -> final energy: -1157.99 + + +Build model with the following alignment: +target SDEVDKHVLRKYDILQKLGKGAYGIVWKSTDRRTNETVALKKIFDAFQNATDAQRTFREI +pdb_id=5z33, cha... ----DFIVDERYTVTKELGQGAYGIVCAAVNNQTSEGVAIKKVTNVFSKKILAKRALREI + +target MFLQELAGHENIVRLKNVLKADND--KDIYLVFDYMETDLHAVIRA-DILEEIHKQYIVY +pdb_id=5z33, cha... KLLQHFRGHRNITCLYDMDIPRPDNFNETYLYEELMECDLAAIIRSGQPLTDAHFQSFIY + +target QLLRAIKYMHSGELLHRDMKPSNVLLNSECQVKVADFGLARSVAHSESNNSEAGGNPVLT +pdb_id=5z33, cha... QILCGLKYIHSANVLHRDLKPGNLLVNADCELKICDFGLARGFSVDPEEN-----AGYMT + +target DYVATRWYRAPEILLGSTSYTKGVDMWSLGCILGELLSGRPIFPGTSTMNQLERIMTLTG +pdb_id=5z33, cha... EYVATRWYRAPEIMLSFQSYTKAIDVWSVGCILAELLGGRPFFKGRDYVDQLNQILHILG + +target RPSPEDVDAVKSPFAATMMESLPLGKVKNFKDAFPNASPEALDLLKQLLQFNPNKRISAE +pdb_id=5z33, cha... TPNEETLSRIGSPRAQEYVRNLPFMAKKPFPTLFPNANPDALDLLDRMLAFDPSSRISVE + +target KGLEHPYVRQFHSPEDEPVCGKIIAIPIDDNTKYSVEDYRDKVYSEVIKKKHDQRRHRTA +pdb_id=5z33, cha... QALEHPYLHIWHDASDEPDCPTTFNFDFEVVE--DVGEMRKMILDEVYRFRQLV------ + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Trying to merge 4 gap(s) with distance 0. +Trying to fill 4 gap(s) by database. +Resolved A.ASP84-()-A.LYS85 by filling A.ASP82-(NDK)-A.ASP86 (46 candidates, BB_DB) +Resolved A.ALA104-()-A.ASP105 by filling A.ARG103-(ADILE)-A.GLU109 (53 candidates, BB_DB) +Resolved A.ASN167-(SEAGG)-A.ASN173 by filling A.ASN167-(SEAGGNPVL)-A.THR177 (63 candidates, BB_DB) +Resolved A.THR329-(KY)-A.SER332 by filling A.ASP327-(NTKY)-A.SER332 (43 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 4.47076e+20) +Perform energy minimization (iteration 2, energy: 14193.1) +Perform energy minimization (iteration 3, energy: 10348) +No more stereo-chemical problems -> final energy: 8988.51 + + +Build model with the following alignment: +target MRKRVVVTGVGAIHPDGNDVTAIKSKVIQKLLGQES-KNN----------------TTAS +pdb_id=4na1, cha... --EPVAIVGISGRFPGAMDIDEFWKNLEEGKDSITEVPKDRWDWREHYGNPDTDVNKTDI + +target SIIRTLSD---FDGAKY-INNRLRRKIDEFSVYGIVAVEMALKASRLDVDKLDPNRVGIY +pdb_id=4na1, cha... KWGGFIDGVAEFDPLFFGISPREADYVDPQQRLLMTYVWKALEDAGCSPQSLSGTGTGIF + +target VGNCFGGWQHIEDEVKALHIEGIKGMGPYVATA-WFPAALQGQLSLLYGFSAQSKTFSTS +pdb_id=4na1, cha... IGTGNTGYKDLFH------RAN-LPIEGHAATGHMIPSVGPNRMSYFLNIHGPSEPVETA + +target DVAGMQAIGYAAEAISNGVAEVMLCGASEHLSSPLVK---NLLEKTSSQKHSEVFGEKQP +pdb_id=4na1, cha... CSSSLVAIHRAVTAMQNGDCEMAIAGGVNTILTEEAHISYSKAGMLSTDGRCKTFSADAN + +target GD-FSEGAAFLVLEERQHALERGASILCELTGFVDYFAPDKNTR------NN--TLEYTA +pdb_id=4na1, cha... GYVRGEGVGMVMLKKLEDAERDGNHIYGVIRGTAENHGGRANTLTSPNPKAQADLLVRAY + +target ELFNHNENAV--FIMD---GIYDDEKEITSKAFSNKEIKTSFI----------------- +pdb_id=4na1, cha... RQADIDPSTVTYIEAHGTGTELGDPIEIN--GL-----KAAFKELSNM------DVPDHR + +target ---NL-RPYLDNQFSVSGVIDSVLASSFLSESHGDEEQQSKKINEFSNTNQIIIQRFSNQ +pdb_id=4na1, cha... CGIGSVKSNIGHLELAAGISGLIKVLLQMKHK---------------------------- + +target GHVCALSFSAI +pdb_id=4na1, cha... ----------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 17). +Initialized default backbone scoring for modelling. +Closed: A.SER36-()-A.LYS37 by relaxing A.GLU35-(SK)-A.ASN38 +Closed: A.LEU306-()-A.ARG307 by relaxing A.LEU306-(RP)-A.TYR309 +Trying to merge 15 gap(s) with distance 0. +Trying to fill 15 gap(s) by database. +Resolved A.ASN39-()-A.THR40 by filling A.ASN39-(TTASS)-A.ILE45 (78 candidates, BB_DB) +Resolved A.ASP51-()-A.PHE52 by filling A.SER50-(DFDGAK)-A.TYR57 (157 candidates, BB_DB) +Resolved A.TYR57-()-A.ILE58 by filling A.ALA55-(KYI)-A.ASN59 (101 candidates, BB_DB) +Resolved A.ASP112-(EVKALH)-A.ILE119 by filling A.HIS109-(IEDEVKALHI)-A.GLU120 (49 candidates, BB_DB) +Resolved A.GLY121-(I)-A.LYS123 by filling A.ILE119-(EGI)-A.LYS123 (56 candidates, BB_DB) +Resolved A.ALA132-()-A.TRP133 by filling A.ALA132-(WFPA)-A.ALA137 (83 candidates, BB_DB) +Resolved A.LYS195-()-A.ASN196 by filling A.LYS195-(NLLE)-A.LYS200 (60 candidates, BB_DB) +Resolved A.ASP217-()-A.PHE218 by filling A.GLU212-(KQPGD)-A.PHE218 (41 candidates, BB_DB) +Resolved A.ARG258-()-A.ASN259 by filling A.ASP254-(KNTR)-A.ASN259 (116 candidates, BB_DB) +Resolved A.ASN260-()-A.THR261 by filling A.ASN259-(NT)-A.LEU262 (72 candidates, BB_DB) +Resolved A.VAL276-()-A.PHE277 by filling A.ASN272-(ENAV)-A.PHE277 (65 candidates, BB_DB) +Resolved A.ASP280-()-A.GLY281 by filling A.MET279-(DGIYD)-A.ASP285 (111 candidates, BB_DB) +Resolved A.THR290-(SK)-A.ALA293 by filling A.GLU286-(KEITSK)-A.ALA293 (56 candidates, BB_DB) +Resolved A.PHE294-(SNKEI)-A.LYS300 by filling A.PHE294-(SNKEIKTSF)-A.ILE304 (48 candidates, BB_DB) +Failed at loop insertion (A.ILE304-()-A.ASN305), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ILE304-()-A.ASN305), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ILE304-()-A.ASN305), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.ILE304-()-A.ASN305), only 0 candidates +Trying to fill 1 gap(s) by database. +Resolved A.ILE304-()-A.ASN305 by filling A.ASN296-(KEIKTSFI)-A.ASN305 (298 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 8.8352e+16) +Perform energy minimization (iteration 2, energy: 26655.4) +No more stereo-chemical problems -> final energy: 23306 + + +Build model with the following alignment: +target MAHHHHHHSSGLEVLFQGPTGTGATSTGPQGLPQTGTPTFQGGDPLVPIDETVEPTFEDG +pdb_id=5k8g, cha... ------------------------------------------------------------ + +target SKEKTIPGQ-GTYTIVPDGTVTFTPDKQF----VGKPDPVTVKRVDKNGTPVTATYSPEF +pdb_id=5k8g, cha... ----SIEGQYGNLVLNSDGSYVYDVTASVSDIPAGATESFAYLIQDQDGSTSSANLSINV + +target TKV +pdb_id=5k8g, cha... G-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Closed: A.GLN69-()-A.GLY70 by relaxing A.PRO67-(GQG)-A.THR71 +Trying to fill 1 gap(s) by database. +Resolved A.PHE88-()-A.VAL89 by filling A.GLN87-(FVGK)-A.PRO92 (72 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.58432e+09) +No more stereo-chemical problems -> final energy: 5539.26 + + +Build model with the following alignment: +target MPGIAVCNMDSAGGVILPGPNVKCFYKGQPFAVIGCAVAGHGRTPH----DSARMIQGSV +pdb_id=5iv5, cha... --------------VVNAT-QSKVFTGGIAVLVAGDPITEHTEIKKPYETHGGVTQPRTS + +target KMAIAGIPVCLQGSMASCGHTAT-GRPNLTCGS +pdb_id=5iv5, cha... KVYVTGKKAVQMADPISCGDTVAQASSKVF--- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.GLY19-(P)-A.ASN21 by filling A.PRO18-(GPNV)-A.LYS23 (124 candidates, BB_DB) +Resolved A.HIS46-()-A.ASP47 by filling A.GLY42-(RTPHDS)-A.ALA49 (69 candidates, BB_DB) +Resolved A.THR79-()-A.GLY80 by filling A.THR77-(ATGRP)-A.ASN83 (43 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.79376e+14) +No more stereo-chemical problems -> final energy: 7037.53 + + +Build model with the following alignment: +target MKFKLNLITLALLANTGFAIAADGYGLANANTEKVKMSAWSCKGCVVETGTSGTVGVGVG +pdb_id=5odw, cha... ------------------------------------------------------------ + +target YNSEEDIRSANAFGTSNEVAGKLDADVTFRGEKGYRASVEAYQLGMDGGRLEVNAGKQGQ +pdb_id=5odw, cha... ------------------------------------------------------------ + +target YNVNVNYRQIATYNSNSALTPYSGVGSDNLTLPDNWVTAGSSSQMPLLMDSLNSLELSLK +pdb_id=5odw, cha... ------------------------------------------------------------ + +target RERTGLGFDYQGESLWSTHVSYMREEKTGLKKASGGFFNQSMMLAEPVDYTTDSIEAGIK +pdb_id=5odw, cha... ------------------------------------------------ERKTSVYYGILE + +target LK-GDNWFTALNYNGSIFKNEYNQLNFD--SAFNPTFGA-------QTSGSIALDPDNQS +pdb_id=5odw, cha... FDLNPDTMLTVGADYQDNDPKGSG--WSGSFPLFDSQGNRNDVSRSFNNGAKWSSWEQYT + +target HTVSLMGQYNDS-TNVLSARLLTGQMSQDQALV-TSG---Y-GYQVP--TEALDAKVDLI +pdb_id=5odw, cha... RTVFANLEHNFANGWVGKVQLDHKINGYHAPLGAIMGDWPAPDNSAKIVAQKYTGETKSN + +target GLNLKVVSKV---TNSLRLSGSYDYNDRDNNTQI----EEWTQ--VSINNVNGKV----- +pdb_id=5odw, cha... SLDIYLTGPFQFLGREHELVVGTSASFSHWEGKSYWNLRNYDNTTDDFINWDGDIGKPDW + +target ---AYNTPYDNTSQRFKVAADYRITRGMKLDGGYDFRRDERNYQD--RETTDENTVWARF +pdb_id=5odw, cha... GTPSQYIDDKTRQLGSYMTARFNVTDDLNLFLGGRVVDYRVTGLNPTIRESGRFIPYVGA + +target RVNSFETWDMWVKGSYGQRDGSEYQASEWTSSETNSLLRKYNLANRDRTQVEARVTHSPI +pdb_id=5odw, cha... VYDLNDTYSVYASYTDIFMPQDSWY-----RDSSNKLLEPD-----EGQNYEIGIKGEYL + +target -ESLTIDFGARYALDD-YTD----------------TVIGLTESKDTSYDANISYMITDD +pdb_id=5odw, cha... DGRLNTSLAYFEIHEENRAEEDALYNSKPTNPAITYAYKGIK-AKTKGYEAEISGELAPG + +target LLANAFYNYQIIESEQAGSS-NYSTPTWTGFIEDKVDVVGAGISYNNL-LENKLRMGLDY +pdb_id=5odw, cha... WQVQAGYTHKIIRDDS-GKKVSTWEPQ---------DQLSLYTSYKFKGALDKLTVGGGA + +target TYSDSNSNTQVRQ-G---ITGDYGDYFAKVHNINLYAQYQATEKMALRFDYKIENYKDND +pdb_id=5odw, cha... RWQGKSWQMVYNNPRSRWEKFSQE----DYWLVDLMARYQITDKLSAS--VNVNNVFDKT + +target AANDIAVNGIWNVVGFGDNSHDYTAQMIMLSMSYKI +pdb_id=5odw, cha... YYTNIG-FY-TS-------ASYGDPRNLMFSTRWDF + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 31). +Initialized default backbone scoring for modelling. +Closed: A.SER302-()-A.THR303 by relaxing A.ASP301-(ST)-A.ASN304 +Closed: A.GLN616-()-A.GLY617 by relaxing A.ARG615-(Q)-A.GLY617 +Trying to merge 29 gap(s) with distance 0. +Merged gap A.GLY325-()-A.TYR326 and A.TYR326-()-A.GLY327 into A.GLY325-(Y)-A.GLY327 +Trying to fill 28 gap(s) by database. +Resolved A.LYS242-()-A.GLY243 by filling A.LEU241-(KGD)-A.ASN245 (192 candidates, BB_DB) +Resolved A.GLN263-(LN)-A.PHE266 by filling A.GLU260-(YNQLN)-A.PHE266 (42 candidates, BB_DB) +Resolved A.ASP267-()-A.SER268 by filling A.ASN262-(QLNFD)-A.SER268 (125 candidates, BB_DB) +Resolved A.ALA276-()-A.GLN277 by filling A.ASN271-(PTFGAQ)-A.THR278 (44 candidates, BB_DB) +Resolved A.VAL322-()-A.THR323 by filling A.GLN319-(ALVTS)-A.GLY325 (235 candidates, BB_DB) +Failed at loop insertion (A.GLY325-(Y)-A.GLY327), only 38 candidates +Failed at loop insertion (A.PRO331-()-A.THR332), only 0 candidates +Resolved A.VAL352-()-A.THR353 by filling A.VAL352-(TNSL)-A.ARG357 (106 candidates, BB_DB) +Failed at loop insertion (A.ILE373-()-A.GLU374), only 0 candidates +Resolved A.GLN378-()-A.VAL379 by filling A.THR377-(QVSINN)-A.VAL384 (70 candidates, BB_DB) +Failed at loop insertion (A.VAL388-()-A.ALA389), only 0 candidates +Resolved A.ASP430-()-A.ARG431 by filling A.ASN427-(YQD)-A.ARG431 (86 candidates, BB_DB) +Resolved A.GLN468-(ASEWT)-A.SER474 by filling A.GLY464-(SEYQASEWT)-A.SER474 (59 candidates, BB_DB) +Resolved A.TYR484-(NLANR)-A.ASP490 by filling A.LEU481-(RKYNLANRD)-A.ARG491 (111 candidates, BB_DB) +Resolved A.ILE503-()-A.GLU504 by filling A.SER501-(PIE)-A.SER505 (108 candidates, BB_DB) +Resolved A.ASP518-()-A.TYR519 by filling A.LEU516-(DDY)-A.THR520 (51 candidates, BB_DB) +Resolved A.ASP521-()-A.THR522 by filling A.THR520-(DTV)-A.ILE524 (111 candidates, BB_DB) +Resolved A.THR527-(E)-A.SER529 by filling A.ILE524-(GLTE)-A.SER529 (67 candidates, BB_DB) +Resolved A.GLN561-(A)-A.GLY563 by filling A.SER559-(EQA)-A.GLY563 (40 candidates, BB_DB) +Resolved A.SER565-()-A.ASN566 by filling A.SER565-(NYST)-A.PRO570 (97 candidates, BB_DB) +Failed at loop insertion (A.THR571-(WTGFIEDKV)-A.ASP581), only 18 candidates +Resolved A.LEU592-()-A.LEU593 by filling A.LEU592-(LENK)-A.LEU597 (114 candidates, BB_DB) +Resolved A.GLY617-()-A.ILE618 by filling A.GLN613-(VRQG)-A.ILE618 (51 candidates, BB_DB) +Resolved A.GLY623-(DYFA)-A.LYS628 by filling A.TYR622-(GDYFAKV)-A.HIS630 (246 candidates, BB_DB) +Resolved A.ARG647-(FD)-A.TYR650 by filling A.LEU646-(RFDY)-A.LYS651 (51 candidates, BB_DB) +Resolved A.ALA665-(V)-A.ASN667 by filling A.ASN662-(DIAVN)-A.GLY668 (82 candidates, BB_DB) +Resolved A.GLY668-(I)-A.TRP670 by filling A.ALA665-(VNGI)-A.TRP670 (40 candidates, BB_DB) +Resolved A.ASN671-(VVGFGDN)-A.SER679 by filling A.ASN667-(GIWNVVGFGDN)-A.SER679 (102 candidates, BB_DB) +Trying to merge 5 gap(s) with distance 1. +Trying to fill 5 gap(s) by database. +Failed at loop insertion (A.GLY325-(Y)-A.GLY327), only 39 candidates +Failed at loop insertion (A.PRO331-()-A.THR332), only 0 candidates +Failed at loop insertion (A.ILE373-()-A.GLU374), only 0 candidates +Failed at loop insertion (A.VAL388-()-A.ALA389), only 0 candidates +Failed at loop insertion (A.THR571-(WTGFIEDKV)-A.ASP581), only 18 candidates +Trying to merge 5 gap(s) with distance 2. +Trying to fill 5 gap(s) by database. +Failed at loop insertion (A.GLY325-(Y)-A.GLY327), only 39 candidates +Failed at loop insertion (A.PRO331-()-A.THR332), only 0 candidates +Failed at loop insertion (A.ILE373-()-A.GLU374), only 0 candidates +Failed at loop insertion (A.VAL388-()-A.ALA389), only 0 candidates +Failed at loop insertion (A.THR571-(WTGFIEDKV)-A.ASP581), only 18 candidates +Trying to merge 5 gap(s) with distance 3. +Trying to fill 5 gap(s) by database. +Failed at loop insertion (A.GLY325-(Y)-A.GLY327), only 39 candidates +Failed at loop insertion (A.PRO331-()-A.THR332), only 0 candidates +Failed at loop insertion (A.ILE373-()-A.GLU374), only 0 candidates +Failed at loop insertion (A.VAL388-()-A.ALA389), only 0 candidates +Failed at loop insertion (A.THR571-(WTGFIEDKV)-A.ASP581), only 18 candidates +Trying to fill 5 gap(s) by database. +Resolved A.GLY325-(Y)-A.GLY327 by filling A.LEU321-(VTSGYGYQ)-A.VAL330 (46 candidates, BB_DB) +Resolved A.PRO331-()-A.THR332 by filling A.TYR326-(GYQVPT)-A.GLU333 (56 candidates, BB_DB) +Failed at loop insertion (A.ILE373-()-A.GLU374), only 25 candidates +Resolved A.VAL388-()-A.ALA389 by filling A.GLN378-(VSINNVNGKVA)-A.TYR390 (52 candidates, BB_DB) +Failed at loop insertion (A.THR571-(WTGFIEDKV)-A.ASP581), only 18 candidates +Trying to fill 2 gap(s) by database. +Resolved A.ILE373-()-A.GLU374 by filling A.ILE373-(EEWTQVSI)-A.ASN382 (530 candidates, BB_DB) +Resolved A.THR571-(WTGFIEDKV)-A.ASP581 by filling A.THR571-(WTGFIEDKVD)-A.VAL582 (129 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.75734e+25) +Perform energy minimization (iteration 2, energy: 43124.1) +Perform energy minimization (iteration 3, energy: 23760.5) +Perform energy minimization (iteration 4, energy: 19547.7) +Perform energy minimization (iteration 5, energy: 16910.7) +Perform energy minimization (iteration 6, energy: 15381.9) +Perform energy minimization (iteration 7, energy: 14418.2) +Perform energy minimization (iteration 8, energy: 13621.7) +Perform energy minimization (iteration 9, energy: 12518.2) +Perform energy minimization (iteration 10, energy: 11950.5) +Perform energy minimization (iteration 11, energy: 11444.2) +Perform energy minimization (iteration 12, energy: 10952.3) +Stereo-chemical problem in sidechain of residue A.ARG482 +Stereo-chemical problem in sidechain of residue A.ARG513 +Stereo-chemical problem in sidechain of residue A.TYR554 + + +Build model with the following alignment: +target GSHMGHLYAINPDGTEKWRFKTGKAIEASPVIGEDGTIYVGSNDGHLYAINPDGTEKWRF +pdb_id=3hxj, cha... --------------------------------------------------------KWEF + +target KTGKAIEASPVIGEDGTIYVGSNDGHLYAINPDGTEKWRFKTGKAIEASPVIGEDGTIYV +pdb_id=3hxj, cha... LIGNSIDSSPILAKNGTIYLGSSNKNLYAINTDGSVKWFFKSGEIIECRPSIGKDGTIYF + +target GSNDGHLYAINPDGTEKWRFKTGKAIEASPVIGEDGTIYVGSNDGHLYAINPDGTEKWRF +pdb_id=3hxj, cha... GSDK--VYAINPDGTEKWRFDT-----SDFTI-FEDILYVTSMDGHLYAINTDGTEKWRF + +target KTGKAIEASPVIGEDGTIYVGSNDGHLYAINPDGTEKWRFKTGKAIEASPVIGEDGTIYV +pdb_id=3hxj, cha... KTKKAIYATPIVSEDGTIYVGSNDNYLYAINPDGTEKWRFKTNDAITSAASIGKDGTIYF + +target GSNDGHLYAINPDGTEKWRFKTGKAIEASPVIGEDGTIYVGSNDGHLYAINPDGTEKWRF +pdb_id=3hxj, cha... GS--DKVYAINPDGTEKWNFYAGYWTVTRPAISEDGTIYVTSLDGHLYAINPDGTEKWRF + +target KTGKAIEASPVIGEDGTIYVGSNDGHLYAINPDGTEKWRFKTGKAIEASPVIGEDGTIYV +pdb_id=3hxj, cha... KTGKRIESSPVIGNTDTIYFGSYDGHLYAINPDGTEKWNFETGSWIIATPVIDENGTIYF + +target GSNDGHLYAINP +pdb_id=3hxj, cha... GTRNGKFYAL-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Trying to merge 4 gap(s) with distance 0. +Trying to fill 4 gap(s) by database. +Resolved A.ASP124-(GH)-A.LEU127 by filling A.SER122-(NDGH)-A.LEU127 (72 candidates, BB_DB) +Resolved A.THR142-(GKAIE)-A.ALA148 by filling A.THR142-(GKAIE)-A.ALA148 (83 candidates, BB_DB) +Resolved A.ILE152-(G)-A.GLU154 by filling A.ILE152-(GEDG)-A.THR157 (107 candidates, BB_DB) +Resolved A.SER242-(ND)-A.GLY245 by filling A.GLY241-(SNDGH)-A.LEU247 (52 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.40724e+10) +Perform energy minimization (iteration 2, energy: 25912) +No more stereo-chemical problems -> final energy: 23308.6 + + +Build model with the following alignment: +target GDKFQLTFPLRTNYMYAKVKKSLP-EMYAFTVCMWLKSSATP-GVGTPFSYAVPGQANEL +pdb_id=4pbo, cha... ---KVLQFKTATDNSYVKLYPEKPLSLSAFTLCMRVATELPLDREVILFAYYT-PDVDEL + +target VLIEWGNNPMEILI-NDKVAKL-PFVINDGKWHHICVTWTTRDGVWEAYQDGTQGGSGEN +pdb_id=4pbo, cha... NVWRERDGRVSLYIQSSKDAAFFRLPPLSTLQTHLCVAWESATGLTAFWMDGRRSLH-QV + +target LAPYHPIKPQGVLVLGQEQDTLGGGFDATQAFVGELAHFNIWDRKLTPGEVYNLATCSTK +pdb_id=4pbo, cha... YRKGYSIRSGGTVVLGQDPDSYVGSFDVDQSFVGEIANLQMWDYVLSSAQIKAVYYNQDN + +target ALSGNVIAWAESHIEIYGGATKWTFEACR +pdb_id=4pbo, cha... RVKGNVFDWDTIEYDVTGNVLVVPD---- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 6). +Initialized default backbone scoring for modelling. +Closed: A.PRO24-()-A.GLU25 by relaxing A.LEU23-(PE)-A.MET26 +Closed: A.PRO41-()-A.GLY42 by relaxing A.THR40-(P)-A.GLY42 +Closed: A.ILE72-()-A.ASN73 by relaxing A.ILE72-(ND)-A.LYS75 +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.VAL51-(P)-A.GLY53 by filling A.ALA50-(VPGQ)-A.ALA55 (80 candidates, BB_DB) +Resolved A.LEU79-()-A.PRO80 by filling A.LEU79-(PFVI)-A.ASN84 (53 candidates, BB_DB) +Resolved A.SER113-(G)-A.GLU115 by filling A.GLN110-(GGSG)-A.GLU115 (69 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 9.12374e+09) +No more stereo-chemical problems -> final energy: 19071.2 + + +Build model with the following alignment: +target GAGAGAGAGAQTVKPFKEGDRAVFLGNSITDGGR----------------YHSFIWLYYM +pdb_id=4q9a, cha... -------------INLKKDCVILFQGDSITDCGRDRNSNRCNTMEQFGSGYVLFTATQLL + +target TRFPNMPIRVFNGGIGGDTAYDMNKRLDGDIFSKNPTVLMVTFGMNDSGYYEYNGDNAKE +pdb_id=4q9a, cha... EGKAALQPKIYNRGISGNKVYQLRERWEIDCLAFQPDVLSILIGVNDYWHTLTH------ + +target FGEQKYQESIKNFQQMEKRFKEL-PHTRIVMTGTSPYDETAQIKDNTVFKKKNETIKRII +pdb_id=4q9a, cha... GYKGTVETYENDLRALLKYTKEKLPNTQIVLCEPFTLRDGAAI-E---DSKWYPMFDEFR + +target EYQRESAARNGWEFTDWNAPMVAINQELQQKDPSFTLCGNDRIHPDNDGHMVMAYLFLKA +pdb_id=4q9a, cha... KSARKLSEEFNTIFVPFQSGFDAAVKLA---PARY--WSNDGVHPDLPGRQLMANMWMEA + +target QGFAGKDVANMEINANKKQAVKAEGCTISNIKKIGKDISFDYLAEALPYPLDTIARGWGS +pdb_id=4q9a, cha... TGL--------------------------------------------------------- + +target KKSQAEVIKEVPFMEEMNTELLKVTGLKGQYKLLIDDQEIGTWDAADLAKGINLAAESKT +pdb_id=4q9a, cha... ------------------------------------------------------------ + +target PQYQQALTIMHLNEYRWELERTFREYAWCQFGFFQQKGLLFANDRKAIEVMDENVEKNMW +pdb_id=4q9a, cha... ------------------------------------------------------------ + +target LKGRRDLYSKMMFKEIRDAREQEMDVLISKIYEINKPVVRKIVLRKI +pdb_id=4q9a, cha... ----------------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 7). +Initialized default backbone scoring for modelling. +Closed: A.LEU127-()-A.PRO128 by relaxing A.LYS125-(EL)-A.PRO128 +Trying to merge 6 gap(s) with distance 0. +Merged gap A.ILE146-(K)-A.ASP148 and A.ASP148-(NTV)-A.PHE152 into A.ILE146-(KDNTV)-A.PHE152 +Trying to fill 5 gap(s) by database. +Resolved A.ARG34-()-A.TYR35 by filling A.ASP31-(GGR)-A.TYR35 (42 candidates, BB_DB) +Resolved A.ASN98-(GDNAKE)-A.PHE105 by filling A.ASN98-(GDNAKEFG)-A.GLU107 (62 candidates, BB_DB) +Resolved A.ILE146-(KDNTV)-A.PHE152 by filling A.ALA144-(QIKDNTV)-A.PHE152 (74 candidates, BB_DB) +Resolved A.LEU191-(QQK)-A.ASP195 by filling A.GLN189-(ELQQKD)-A.PRO196 (122 candidates, BB_DB) +Resolved A.PHE198-(TL)-A.CYS201 by filling A.PHE198-(TLCGNDRI)-A.HIS207 (40 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.64878e+17) +Perform energy minimization (iteration 2, energy: 8627.39) +No more stereo-chemical problems -> final energy: 6369.36 + + +Build model with the following alignment: +target MGSSHHHHHHSSGLVPAGSHMEFAQHPLTPNGRKAGSAGDTALAFWKDHLSWWHDWTPAP +pdb_id=5u22, cha... ------------------------------------------------------------ + +target SSPKGAGLVPVSMLWGGGNNGQKDAQRLQQFEHLNSTPAYVMGFNEPDCSGADVSADIDV +pdb_id=5u22, cha... ---------------------------------------GNEIWNEPDVTWK-----DSN + +target NTG-VSLWNSLIAPMGQK--GAALGSPAMCRQKDESWLKQFNQQQL--TKSWDFTSIHIF +pdb_id=5u22, cha... GLSFNQMWKQTYDLLRQIDPNEKIIGPSFSW-YEENKMKNFLQFSKQNNCLPDIIAWHEL + +target KSDMTGVQADIDYYWN---TYQ---KPLWVTEFACVFDQNNFTPCTDQNQINQWISDIVD +pdb_id=5u22, cha... SG-IDGVSSHFRSYRNLEKSLGISERPITINEYCDEN----------------------- + +target LFEANEHVLAYAYTDGLGLGSVWPPVNSDGSLSQSGQAYLNAISKYHSR +pdb_id=5u22, cha... ------------------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 8). +Initialized default backbone scoring for modelling. +Closed: A.GLY123-()-A.VAL124 by relaxing A.GLY123-(V)-A.SER125 +Trying to merge 7 gap(s) with distance 0. +Trying to fill 7 gap(s) by database. +Resolved A.ALA112-(DVSAD)-A.ILE118 by filling A.CYS109-(SGADVSAD)-A.ILE118 (110 candidates, BB_DB) +Resolved A.LYS137-()-A.GLY138 by filling A.GLN136-(KGAAL)-A.GLY142 (83 candidates, BB_DB) +Resolved A.ARG148-(Q)-A.LYS150 by filling A.ARG148-(QKD)-A.GLU152 (58 candidates, BB_DB) +Resolved A.LEU163-()-A.THR164 by filling A.LEU163-(TKSWD)-A.PHE169 (61 candidates, BB_DB) +Resolved A.SER177-(D)-A.MET179 by filling A.SER177-(DMT)-A.GLY181 (61 candidates, BB_DB) +Resolved A.ASN191-()-A.THR192 by filling A.TRP190-(NTYQK)-A.PRO196 (84 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.07374e+15) +No more stereo-chemical problems -> final energy: 11965.9 + + +Build model with the following alignment: +target TSSGLPNIPVQTISRAAAEKLFGNMEGDCPSDWKTDSTCRMVTSESKNVKLTVSNDSAQN +pdb_id=6okd, cha... -------------------------------------KLSKVWRDQHFVKIQVKDS-AQN + +target SVIIVDKNGRLVYLVENPGGYVAYSKAATVTGKLVHANFGTKKDFEDLYTPVNGSIVIVR +pdb_id=6okd, cha... SVIIVD--GRLVYLVENPGGYVAYSKAATVTGKLVHANFGTKKDFEDLYTPVNGSIVIVR + +target AGKITFAEKVANAESLNAIGVLIYMDQTKFPIVNAELSASHHHHHH +pdb_id=6okd, cha... AGKITFAEKVANAESLNAIGVLIYMDQTKFPI-------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Resolved A.ASP56-(S)-A.ALA58 by filling A.ASN55-(DSA)-A.GLN59 (51 candidates, BB_DB) +Resolved A.ASP66-(KN)-A.GLY69 by filling A.VAL65-(DKNG)-A.ARG70 (88 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 24201.1) +No more stereo-chemical problems -> final energy: 9336.76 + + +Build model with the following alignment: +target MSSSHHHHHHMPTKKQKSKSKLKPFFALVRRTNPSYGKLAFALALSVVTTLVSLLIPLLT +pdb_id=5u1d, cha... ------------------------VRRLLGCLGSETRRLSLFLVLVVLSSLGEMAIPFFT + +target KQLVDGFSMS-NLS--GTQIGLIALVFFVQAGLSAYATYALNYNGQKIISGLRELLWKKL +pdb_id=5u1d, cha... GRLTDWILQDGSADTFTRNLTLMSILTIASAVLEFVGDGIYNNTMGHVHSHLQGEVFGAV + +target IKLPVSYFDTNASGETVSRVTNDTMVVKELITTHISGFITGIISVIGSLTILFIMNWKLT +pdb_id=5u1d, cha... LRQETEFFQQNQTGNIMSRVTEDTSTLSDSLSENLSLFLWYLVRGLCLLGIMLW--VSLT + +target LLVLVVVPLAALILVPIGRKMFSISRETQDETARFTGLLNQILPEIRLVKASNAEDVEYG +pdb_id=5u1d, cha... MVTLITLPLLFLLPKKVGKWYQLLEVQVRESLAKSSQVAIEALSAMPTVRSFANEEGEAQ + +target RGKMGISSLFKLGVREAKVQSLVGPLISLVLMAALVAVIGYGGMQVSSGELTAGALVAFI +pdb_id=5u1d, cha... KFREKLQEIKTLNQKEAVAYAVNSWTTSISGMLLKVGILYIGGQLVTSGAVSSGNLVTFV + +target LYLFQIIMPMGQITTFFTQLQKSIGATERMIEILA-EEEEDTVTGKQIENAHLPIQLDRV +pdb_id=5u1d, cha... LYQMQFTQAVEVLLSIYPRVQKAVGSSEKIFEYLDR-------GLLTPLHLEGLVQFQDV + +target SFGYKP--DQLILKEVSAVIEAGKVTAIVGPSGGGKTTLFKLLERFYSPTAGTIRLGDEP +pdb_id=5u1d, cha... SFAYPNRPDVLVLQGLTFTLRPGEVTALVGPNGSGKSTVAALLQNLYQPTGGQLLLDGKP + +target VDTYSLESWREHIGYVSQESPLMSGTIRENICYGLERDVTDAEIEKAAEMAYALNFIKEL +pdb_id=5u1d, cha... LPQYEHRYLHRQVAAVGQEPQVFGRSLQENIAYGLTQKPTMEEITAAAVKSGAHSFISGL + +target PNQFDTEVGERGIMLSGGQRQRIAIARALLRNPSILMLDAATSSLDSQSEKSVQQALEVL +pdb_id=5u1d, cha... PQGYDTEVDEAGSQLSGGQRQAVALARALIRKPCVLILDDATSALDANSQLQVEQLLYES + +target M--EGRTTIVIAHRLSTVVDADQLLFVEKGEITGRGTHHELMASHGLYRDFAEQQLKMNA +pdb_id=5u1d, cha... PERYSRSVLLITQHLSLVEQADHILFLEGGAIREGGTHQQLMEKKGCYWAMVQA------ + +target DLENKAG +pdb_id=5u1d, cha... ------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 6). +Initialized default backbone scoring for modelling. +Closed: A.PRO362-()-A.ASP363 by relaxing A.TYR360-(KP)-A.ASP363 +Trying to merge 5 gap(s) with distance 0. +Trying to fill 5 gap(s) by database. +Resolved A.SER70-()-A.ASN71 by filling A.SER70-(NLS)-A.GLY74 (66 candidates, BB_DB) +Resolved A.ILE171-(MN)-A.TRP174 by filling A.ILE168-(LFIMN)-A.TRP174 (88 candidates, BB_DB) +Resolved A.ALA332-(EEEEDTV)-A.THR340 by filling A.ALA332-(EEEEDTV)-A.THR340 (829 candidates, BB_DB) +Resolved A.MET535-()-A.GLU536 by filling A.MET535-(EGR)-A.THR539 (62 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.2741e+21) +Perform energy minimization (iteration 2, energy: 36652.8) +No more stereo-chemical problems -> final energy: 31585.1 + + +Build model with the following alignment: +target GAMSEEKNLKTASVLSFERKLDPSDALFFSGNWSNKSDDKAWQPIHLREKSVRGTISNRL +pdb_id=6b47, cha... -------ILSTASVLAFERKLDPSDALMSAGAWAQRDASQEWPAVTVREKSVRGTISNRL + +target KKGEA-DPAKLNAAIEKPNLQTVDVATLPFDSDTLKVEFTLRVLGGVGEPAACNSMEYRS +pdb_id=6b47, cha... KTK-DRDPAKLDASIQSPNLQTVDVANLPSDADTLKVRFTLRVLGGAGTPSACNDAAYRD + +target KLVATISHYIDTHGLDILGNRYAANLANGRFLWRNRLGADAISIQITRLSGDESTLVGVF +pdb_id=6b47, cha... KLLQTVATYVNDQGFAELARRYAHNLANARFLWRNRVGAEAVEVRINHIRQGEVARAWRF + +target DALAHPLRQFEEKSVSEELEALAKLITAGLAGQEHVLLRVKAFIRMGEGQEVFPSQELLL +pdb_id=6b47, cha... DALAIGLRDFKADA--E-LDALAELIASGLSGSGHVLLEVVAFARIGDGQEVFPSQELIL + +target DK--GKSTKSRFLYSVGQDEKAIAAIHSQKIGNALRTIDTWYPDAEINGPIAVEPYGSVT +pdb_id=6b47, cha... DKGDKKGQKSKTLYSVR----DAAAIHSQKIGNALRTIDTWYPDEDGLGPIAVEPYGSVT + +target TQGVAYRQPKAKKDFYSLLDAWVLKDKEPTIEDQHFVAAVLVRGGVFGDAS +pdb_id=6b47, cha... SQGKAYRQPKQKLDFYTLLDNWVLRDEAPAVEQQHYVIANLIRGGVFGE-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 6). +Initialized default backbone scoring for modelling. +Trying to merge 6 gap(s) with distance 0. +Merged gap A.GLY63-(E)-A.ALA65 and A.ALA65-()-A.ASP66 into A.GLY63-(EA)-A.ASP66 +Merged gap A.SER193-(VS)-A.GLU196 and A.GLU196-(E)-A.LEU198 into A.SER193-(VSEE)-A.LEU198 +Trying to fill 4 gap(s) by database. +Resolved A.GLY63-(EA)-A.ASP66 by filling A.LYS62-(GEA)-A.ASP66 (49 candidates, BB_DB) +Resolved A.SER193-(VSEE)-A.LEU198 by filling A.GLU190-(EKSVSEE)-A.LEU198 (92 candidates, BB_DB) +Resolved A.LYS241-()-A.GLY242 by filling A.LYS241-(GKST)-A.LYS246 (64 candidates, BB_DB) +Resolved A.GLY254-(QDEK)-A.ALA259 by filling A.VAL253-(GQDEKA)-A.ILE260 (943 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.92571e+13) +No more stereo-chemical problems -> final energy: 14507.8 + + +Build model with the following alignment: +target MEALWLWIGFVGMLLGTLYFAFL-LTNAPEGTRYFFVITATITGIAAIAYLVMATGSGST +pdb_id=3coc, cha... PEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLT + +target VLP---DGREFYWARYIDWVITTPLLLLDLCLLALADPRRNVTFIASLIALDVVMILTGL +pdb_id=3coc, cha... MVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGT----ILALVGAAGIMIGTGL + +target WAGATVNVAGRAILFIISTAAFIGVLYLLVSRLFAEASRRTPAVAQIFRTLAVLTIVLWI +pdb_id=3coc, cha... VGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWS + +target CYPIVWLIGTEGFGAVSLSVEVFLFMVLDLLAKVGFGLLLLSSRQALSD-IGSGAVAGTA +pdb_id=3coc, cha... AYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFG------------ + +target RRVA +pdb_id=3coc, cha... ---- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Closed: A.LEU23-()-A.LEU24 by relaxing A.PHE22-(LL)-A.THR25 +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Resolved A.PRO62-()-A.ASP63 by filling A.LEU61-(PDG)-A.ARG65 (49 candidates, BB_DB) +Resolved A.ARG96-(NVTF)-A.ILE101 by filling A.ASP93-(PRRNVTF)-A.ILE101 (46 candidates, BB_DB) +Rebuilding sidechains. +Trying to fix 1 ring punch(es). +Trying to fill 1 gap(s) by database. +Resolved A.LEU61-(P)-A.ASP63 by filling A.VAL60-(LPDG)-A.ARG65 (86 candidates, BB_DB) +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.07539e+14) +No more stereo-chemical problems -> final energy: 12444.4 + + +Build model with the following alignment: +target MATSFDNLLYDLDAATGVLTLTVNRPAKLNALNAATIAELDTAAQQALADPAVRAILLTG +pdb_id=4jwv, cha... -----ADIDFR--IEGHVAHVRLNRPQGLNAITQEMDDLLLDAWTEVNANSDIWAVVLSA + +target SGEKAFVAGADIAELASLTAVQAAGASAYGQRVFAQFERSPKPVVAAVNGFALGGGCELA +pdb_id=4jwv, cha... EGEKAFCIGADV-----RKT-R-MALGGGLTGIGGPLVTCKKPMVAAVQGFCVGGGFELA + +target MACHLRVAADTARFGLPEVSLGLLPGYGGTQRLPQLVGKAKALELMLTADMIKADEALRL +pdb_id=4jwv, cha... MCADIIVAADTAQFGLPETKVGIIGECGVVHRAMRQLPYHIALQLILTGERIKADEARHY + +target GLVNHVVPLAELLGFCQQLLAKMLSKGPVALGLVIECVNAGYD-PRQDGYVAETEAFGRA +pdb_id=4jwv, cha... GLVNEVVPFAELEEAALRWASKLNAASPLAVQAAKAAALGRLGHPLEVALMTRFEPIEEY + +target FQTDDFKEGTQAFVEKRPAVFQGK +pdb_id=4jwv, cha... AATEDKKEGERAAGERRKPVWTGK + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 5). +Initialized default backbone scoring for modelling. +Closed: A.ASP223-()-A.PRO224 by relaxing A.GLY221-(YD)-A.PRO224 +Trying to merge 4 gap(s) with distance 0. +Merged gap A.ALA80-(V)-A.GLN82 and A.GLN82-(A)-A.ALA84 into A.ALA80-(VQA)-A.ALA84 +Trying to fill 3 gap(s) by database. +Resolved A.ASP11-(LD)-A.ALA14 by filling A.ASP11-(LDAA)-A.THR16 (49 candidates, BB_DB) +Resolved A.ILE72-(AELAS)-A.LEU78 by filling A.ILE72-(AELAS)-A.LEU78 (286 candidates, BB_DB) +Resolved A.ALA80-(VQA)-A.ALA84 by filling A.THR79-(AVQAA)-A.GLY85 (79 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.60816e+14) +Perform energy minimization (iteration 2, energy: 15135.3) +No more stereo-chemical problems -> final energy: 13311.9 + + +Build model with the following alignment: +target MKNSLKMKNLLPALVITMAMSAVMSLCIAPNAYASKWDAKMTPEQVEATLDKKFAEGNYS +pdb_id=2e84, cha... ------------------------------------------------------------ + +target PKGADSCLMCHKKSEKVMDLFKGVHGAIDSSKSPMAGLQCEACHGPLGQHNKGGNEPMIT +pdb_id=2e84, cha... ------------------------------------------------------------ + +target FGKQSTLSAEKQNSVCMSCHQDD----KRVSWNGSHHDNADVACASCHQVHVAKDPVLSK +pdb_id=2e84, cha... ----------DPQKNCGACHHVYDEAAKKLSWVK----NKEDSCRACHGDARVEKKPSLR + +target NTEMEVCTSCHTKQKADMNKRSSHPLKWAQMTCSDCHNPHGSMTDSDLNKPSINETCYSC +pdb_id=2e84, cha... EAAHTQCITCHRSVAAAPAKA-----DSGPVSCAGCHDPAMQ------------------ + +target HAEKRGPKLWEHAPVTENCVTCHNPHGSVNDAMLKTRAPQLCQQCHASDGHASNAYLGNT +pdb_id=2e84, cha... ------------------------------------------------------------ + +target GLGSNVGDNAFTGGRSCLNCHSQVHGSNHPSGKLLQR +pdb_id=2e84, cha... ------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.ASP143-()-A.LYS144 by filling A.ASP143-(KRV)-A.SER147 (41 candidates, BB_DB) +Resolved A.GLY150-(SHHD)-A.ASN155 by filling A.ASN149-(GSHHDN)-A.ALA156 (59 candidates, BB_DB) +Resolved A.ARG197-(SSHPL)-A.LYS203 by filling A.ARG197-(SSHPLKW)-A.ALA205 (47 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.27122e+09) +No more stereo-chemical problems -> final energy: 8554.55 + + +Build model with the following alignment: +target MAHHHHHHGVRHVALSVDASEWRQPVFKQKVLAILRRLHVPRWSSPLLTPTNIHLQKVSG +pdb_id=1nw1, cha... ------------------------PELKERAHMLCARFLGGAWKTV--PLEHLRISRIKG + +target ALTNAVFFVSFNPAPNPTSPSESPLLTPTIPPSDPSHPPPLTPEQYPHTLLFRVYGPSSD +pdb_id=1nw1, cha... GMSNMLFLCRLSEVYPPI-------------------------RNEPNKVLLRVY-FNPE + +target ALISRSEELRILHVLSTQYGIGPRVFGTFTNGRVEEFFPSRALTAQELRDPIISRGIARR +pdb_id=1nw1, cha... TESHLVAESVIFTLLS-ERHLGPKLYGIFSGGRLEEYIPSRPLSCHEISLAHMSTKIAKR + +target MRELHSVDLRRLGYEQGRATEPA-LWICLKEWSEAAEDVISSLTALGGTLEAWVERFSLH +pdb_id=1nw1, cha... VAKVHQLEVPIW-------KEPDYLCEALQRWLKQLTGTVDAEHRFDLPEECGVSSVNCL + +target RIREEVTIYRNFVESQSGKGNGVVFAHNDTQYGNLLRLDVELP-----P----------- +pdb_id=1nw1, cha... DLARELEFLRAHISL---SKSPVTFCHNDLQEGNILLPK--------------------- + +target ---NTPEHCRYIVIDFEYASPNPRGYDIANHFHEWRANYHHPTHSHSLIPHFPYPTPIQR +pdb_id=1nw1, cha... ---------RLVLIDFEYASYNYRAFDFANHFIEWTIDYDIDEAPFYKIQTENFPENDQM + +target EDFYRSYLSVEVDGRNGEEVVGKRKDVPADKVAALEHEVRIWSPGCSINWALWGLVQAEE +pdb_id=1nw1, cha... LEFFLNYLREQGN-TR--------ENELYKKSEDLVQETLPFVPVSHFFWGVWGLLQVEL + +target QVCALATKKEGYVPEFDYLSYAAERLEMFRDEAKKLGVPL +pdb_id=1nw1, cha... S-----------PVGFGFADYGRDRLSLYFKHK-QL---- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 12). +Initialized default backbone scoring for modelling. +Closed: A.ALA203-()-A.LEU204 by relaxing A.ALA203-(L)-A.TRP205 +Trying to merge 11 gap(s) with distance 0. +Trying to fill 11 gap(s) by database. +Resolved A.PRO46-(LL)-A.THR49 by filling A.SER44-(SPLL)-A.THR49 (102 candidates, BB_DB) +Failed at loop insertion (A.THR78-(SPSESPLLTPTIPPSDPSHPPPLTP)-A.GLU104), only 0 candidates +Resolved A.TYR115-(G)-A.PRO117 by filling A.TYR115-(GPSS)-A.ASP120 (68 candidates, BB_DB) +Resolved A.SER136-(T)-A.GLN138 by filling A.LEU135-(STQY)-A.GLY140 (45 candidates, BB_DB) +Resolved A.LEU192-(GYEQGRA)-A.THR200 by filling A.LEU189-(RRLGYEQGRA)-A.THR200 (139 candidates, BB_DB) +Resolved A.SER254-(QSG)-A.LYS258 by filling A.VAL252-(ESQSGK)-A.GLY259 (68 candidates, BB_DB) +Resolved A.ASP278-(VELPPNTPEHC)-A.ARG290 by filling A.ASP278-(VELPPNTPEHCR)-A.TYR291 (98 candidates, BB_DB) +Resolved A.ASP353-(G)-A.ARG355 by filling A.VAL350-(EVDGR)-A.ASN356 (60 candidates, BB_DB) +Resolved A.ASN356-(GEEVVGKR)-A.LYS365 by filling A.VAL352-(DGRNGEEVVGKR)-A.LYS365 (75 candidates, BB_DB) +Failed at loop insertion (A.GLN401-(VCALATKKEGY)-A.VAL413), only 0 candidates +Resolved A.ALA433-(K)-A.LYS435 by filling A.GLU432-(AKK)-A.LEU436 (137 candidates, BB_DB) +Trying to merge 2 gap(s) with distance 1. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.THR78-(SPSESPLLTPTIPPSDPSHPPPLTP)-A.GLU104), only 0 candidates +Failed at loop insertion (A.GLN401-(VCALATKKEGY)-A.VAL413), only 0 candidates +Trying to merge 2 gap(s) with distance 2. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.THR78-(SPSESPLLTPTIPPSDPSHPPPLTP)-A.GLU104), only 0 candidates +Failed at loop insertion (A.GLN401-(VCALATKKEGY)-A.VAL413), only 0 candidates +Trying to merge 2 gap(s) with distance 3. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.THR78-(SPSESPLLTPTIPPSDPSHPPPLTP)-A.GLU104), only 0 candidates +Failed at loop insertion (A.GLN401-(VCALATKKEGY)-A.VAL413), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.THR78-(SPSESPLLTPTIPPSDPSHPPPLTP)-A.GLU104), only 0 candidates +Failed at loop insertion (A.GLN401-(VCALATKKEGY)-A.VAL413), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.THR78-(SPSESPLLTPTIPPSDPSHPPPLTP)-A.GLU104), only 0 candidates +Failed at loop insertion (A.GLN401-(VCALATKKEGY)-A.VAL413), only 2 candidates +Trying to fill 2 gap(s) by Monte Carlo. +Resolved A.THR78-(SPSESPLLTPTIPPSDPSHPPPLTP)-A.GLU104 by filling A.ASN76-(PTSPSESPLLTPTIPPSDPSHPPPLTP)-A.GLU104 (7 candidates, BB) +Resolved A.GLN401-(VCALATKKEGY)-A.VAL413 by filling A.GLN401-(VCALATKKEGYV)-A.PRO414 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.54324e+21) +Perform energy minimization (iteration 2, energy: 14363) +Perform energy minimization (iteration 3, energy: 7588.28) +No more stereo-chemical problems -> final energy: 5232.2 + + +Build model with the following alignment: +target MRGSHHHHHHSGQRMGMVIGIKPEHIDEYKRLHAAVWPAVLARLAEAHVRNYSIFLREPE +pdb_id=1x8d, cha... --------------KAFVMQVNPDAHEEYQRRHNPIWPELEAVLKSHGAHNYAIYLDKAR + +target NLLFGYWEYHGTDYAADMEAIAQDPETRRWWTFCGPCQEPLASRQPGEHWAHMEEVFHVD +pdb_id=1x8d, cha... NLLFAMVEI--ES-EERWNAVASTDVCQRWWKYMTDVMPANPDNSPVS--SELQEVFYLP + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.TYR69-(HG)-A.THR72 by filling A.TYR66-(WEYHGT)-A.ASP73 (75 candidates, BB_DB) +Resolved A.ASP73-(Y)-A.ALA75 by filling A.TYR69-(HGTDY)-A.ALA75 (59 candidates, BB_DB) +Resolved A.GLU108-(HW)-A.ALA111 by filling A.GLY107-(EHWA)-A.HIS112 (42 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.57274e+06) +Perform energy minimization (iteration 2, energy: 4554.89) +No more stereo-chemical problems -> final energy: 3981.74 + + +Build model with the following alignment: +target GHMTGTNTHSDVWIRQYRPAHPTAPQLICLPHAGGSATFYHPVAAALAPRCDVLAVQYPG +pdb_id=3fla, cha... ---------AEKWLRRFERAPDARARLVCLPHAGGSASFFFPLAKALAPAVEVLAVQYPG + +target RQDRRAEKPLEDIDELANQLFPVLRARVHQPVALFGHSMGATLAFELARRFE-SAGISLE +pdb_id=3fla, cha... RQDRRHEPPVDSIGGLTNRLLEVLRPFGDRPLALFGHSMGAIIGYELALRMPEAGLPAPV + +target ALLVSARPAPSRQRTGGTVHLLSDEELVAELRTLDGTAEQVFHDEELVRMALPAIRGDYR +pdb_id=3fla, cha... HLFASGRRAPSRYRD-DDVRGASDERLVAELRKLGGSDAAMLADPELLAMVLPAIRSDYR + +target AAETYRYRPGPKLRCPIHALTGDDDPMVTPVEARAWSEHTDGPFTLDTFAGGHFYLLEHR +pdb_id=3fla, cha... AVETYRHEPGRRVDCPVTVFTGDHDPRVSVGEARAWEEHTTGPADLRVLPGGHFFLVDQA + +target DAILGIIAEHLRTCSRAPGDRSGLTRE +pdb_id=3fla, cha... APMIATMTEKLA--------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Closed: A.GLU112-()-A.SER113 by relaxing A.ARG110-(FES)-A.ALA114 +Trying to fill 1 gap(s) by database. +Resolved A.THR134-(G)-A.GLY136 by filling A.ARG133-(TGG)-A.THR137 (72 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.12494e+10) +Perform energy minimization (iteration 2, energy: -3203.08) +No more stereo-chemical problems -> final energy: -4624 + + +Build model with the following alignment: +target LILDFNKVQMRSQQLAPGVYAHLPADSAELNAKGGVAGTSGGLIVGTRGAMLIETMLNRR +pdb_id=2cfu, cha... ---------YGLFEVAEGIYQVRGFDL-----------ANITFIRGDSGWIVVDTLTTPA + +target LFDQVQALAKK-EALGLPLLYAVNTSYHGDHSYGNMYLKA-------PTRVIQSTKTRDY +pdb_id=2cfu, cha... TARAAYELVSRELG-ERPIRTVIYSHAHADHFGGVRGLVEPQQVASGAVQIIAPAGFMEA + +target VDGHLADDK----AFMVK---NFGA-GRGVE----------QITARTGDILVPPGGRVS- +pdb_id=2cfu, cha... A----I---VLAGNAMMRRATYQYGTQLPKGPQGQVDMAIGKGLARGPLSLLAPTRLIEG + +target ----VDLGGKTVEIIDFGFAQ-TGGDLFVWEPQSKVMWTGNAVVASKPALPWLLDG---K +pdb_id=2cfu, cha... EGEDLVLDGVPFTF-QNTPGTESPAEMNIWLPRQKALLMAENVVGTLHNLYTLRGAEVRD + +target LV---ETLATLQKVYDFLPPDATIVPGHG-VPMA----REGLRWHLDYLAAVQAGVKDAL +pdb_id=2cfu, cha... ALGWSKYINQALHRFG--RQAEVMFAVHNWPRWGNAEIVEVLEKQRDLYGYLHDQTLHLA + +target ARKLSLEQTVTELKMPE--FRGYVLFDFVHPDLNVPAAYENLYFQ +pdb_id=2cfu, cha... NQGVTIGQVHNRLRLPPSLDQEWYD-------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 18). +Initialized default backbone scoring for modelling. +Closed: A.ALA99-()-A.PRO100 by relaxing A.LYS98-(APT)-A.ARG102 +Closed: A.ALA130-()-A.GLY131 by relaxing A.GLY129-(AG)-A.ARG132 +Closed: A.ALA235-()-A.ARG236 by relaxing A.PRO233-(MA)-A.ARG236 +Trying to merge 15 gap(s) with distance 0. +Merged gap A.VAL113-(DGHL)-A.ALA118 and A.ALA118-(DDK)-A.ALA122 into A.VAL113-(DGHLADDK)-A.ALA122 +Trying to fill 14 gap(s) by database. +Failed at loop insertion (A.SER27-(AELNAKGGVAG)-A.THR39), only 0 candidates +Resolved A.LYS71-()-A.GLU72 by filling A.LEU68-(AKKE)-A.ALA73 (70 candidates, BB_DB) +Resolved A.ALA73-(L)-A.GLY75 by filling A.LYS71-(EAL)-A.GLY75 (47 candidates, BB_DB) +Resolved A.VAL113-(DGHLADDK)-A.ALA122 by filling A.VAL113-(DGHLADDK)-A.ALA122 (578 candidates, BB_DB) +Resolved A.LYS126-()-A.ASN127 by filling A.LYS126-(NFGAG)-A.ARG132 (151 candidates, BB_DB) +Resolved A.GLU135-()-A.GLN136 by filling A.GLY133-(VEQI)-A.THR138 (166 candidates, BB_DB) +Resolved A.SER153-()-A.VAL154 by filling A.GLY149-(GRVSV)-A.ASP155 (247 candidates, BB_DB) +Resolved A.ILE163-(I)-A.ASP165 by filling A.ILE163-(IDFG)-A.PHE168 (69 candidates, BB_DB) +Resolved A.GLN170-()-A.THR171 by filling A.PHE168-(AQTGG)-A.ASP174 (49 candidates, BB_DB) +Resolved A.GLY204-()-A.LYS205 by filling A.LEU198-(PWLLDG)-A.LYS205 (86 candidates, BB_DB) +Resolved A.VAL207-()-A.GLU208 by filling A.ASP203-(GKLV)-A.GLU208 (84 candidates, BB_DB) +Resolved A.ASP218-(FL)-A.PRO221 by filling A.ASP218-(FLPPDA)-A.THR225 (83 candidates, BB_DB) +Resolved A.GLY231-()-A.VAL232 by filling A.PRO228-(GHGV)-A.PRO233 (74 candidates, BB_DB) +Resolved A.GLU274-()-A.PHE275 by filling A.LYS271-(MPE)-A.PHE275 (169 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER27-(AELNAKGGVAG)-A.THR39), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER27-(AELNAKGGVAG)-A.THR39), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER27-(AELNAKGGVAG)-A.THR39), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER27-(AELNAKGGVAG)-A.THR39), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER27-(AELNAKGGVAG)-A.THR39), only 1 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.SER27-(AELNAKGGVAG)-A.THR39 by filling A.ASP26-(SAELNAKGGVAG)-A.THR39 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 8.79886e+17) +Perform energy minimization (iteration 2, energy: 29156.9) +Perform energy minimization (iteration 3, energy: 20109.5) +No more stereo-chemical problems -> final energy: 17682 + + +Build model with the following alignment: +target ADEFLPTPAPRVTVYVDP-PAYPMPRYNYTERWHTT-GPIPSPFADGREQPVEVRYA-TS +pdb_id=5x5v, cha... -------------------PTFPPPAYPYTESWQLTLTTVPSPFVG----PADVYHTRPL + +target AAACDMLALIADPQVGRTLWEAVRRHARAYNATVIWYKIESGCARPLYYMEYTECEPRKH +pdb_id=5x5v, cha... EDPCGVVALISDPQVDRLLNEAVAHRRPTYRAHVAWYRIADGCAHLLYFIEYADCDPRQV + +target FGYCRYRTPPFWDSFLAGFAYPTDDELGLIMAAPARLVEGQYRRALYIDGTVAYTDFMVS +pdb_id=5x5v, cha... FGRCRRRTTPMWWTPSADYMFPTEDELGLLMVAPGRFNEGQYRRLVSVDGVNILTDFMVA + +target LPAG-DCWFSKLGAARGYTFGACFPARDYEQKKVLRLTYLTQYYPQEAHKAIVDYWFMRH +pdb_id=5x5v, cha... LPEGQECPFARVDQHRTYKFGACWSDDSFKRG-VDVMRFLTPFYQQPPHREVVNYWYRKN + +target GGVVPPYFEESKGYEPPPAADGG-SPAP---------------------PGDDEAREDEG +pdb_id=5x5v, cha... GRTLPRAYAAATPYAIDPAR---------------------------------------- + +target ETEDGAAGREGNGGP-PGPEGDGESQTPEANGHHHHHH +pdb_id=5x5v, cha... -------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 5). +Initialized default backbone scoring for modelling. +Closed: A.THR35-()-A.GLY36 by relaxing A.THR34-(TG)-A.PRO37 +Closed: A.ALA55-()-A.THR56 by relaxing A.TYR54-(ATS)-A.ALA58 +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.ASP44-(GREQ)-A.PRO49 by filling A.ALA43-(DGREQP)-A.VAL50 (66 candidates, BB_DB) +Resolved A.GLY181-()-A.ASP182 by filling A.LEU178-(PAG)-A.ASP182 (56 candidates, BB_DB) +Resolved A.LYS208-(K)-A.VAL210 by filling A.GLN207-(KKV)-A.LEU211 (42 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.6561e+20) +No more stereo-chemical problems -> final energy: 5936.73 + + +Build model with the following alignment: +target MGSSHHHHHHSSGLVPAGSHMADYYTIAANPGSGKRGLAYNNINLLTAFEGGPFSWSYNW +pdb_id=5u22, cha... ------------------------------------------------------------ + +target EPRPGGYTAGIEYVPML---WGP-----RGYGSWNADAEAGIA----AGSKNL---LAFN +pdb_id=5u22, cha... -------SPGARVTIELADILPGWPYRWPGIQTWFNEIRSFINDKKKSGLTNFYGNEIWN + +target EPDIASQANMSPEAA-AAAYQKYMNPYAAR---ARLGSPAVSNGAPPKGLGWMQGFLDVC +pdb_id=5u22, cha... EPDVTW--KDSNGLSFNQMWKQTYDLLRQIDPNEKIIGPSFSWY----EENKMKNFLQFS + +target A-GNCKIDFLAVHWHGPSGNVDDFKRYVSEAIALGQKYG--IGTVWVTEFEGQ-----GD +pdb_id=5u22, cha... KQNNCLPDIIAWHELSG---IDGVSSHFRSYRNLEKSLGISERPITINEYCDENHDLEGQ + +target EEAQVNFLKEVLPWLDSNAGVERYASFFVDNLVKGGALTSVGKAYKTI +pdb_id=5u22, cha... PGSSARFIGR-------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 12). +Initialized default backbone scoring for modelling. +Closed: A.ALA95-()-A.ALA96 by relaxing A.ILE94-(AAG)-A.SER98 +Closed: A.ALA120-()-A.ALA121 by relaxing A.ALA120-(A)-A.ALA122 +Closed: A.ALA162-()-A.GLY163 by relaxing A.CYS161-(AGN)-A.CYS165 +Trying to merge 9 gap(s) with distance 0. +Trying to fill 9 gap(s) by database. +Resolved A.LEU77-()-A.TRP78 by filling A.LEU77-(WGPR)-A.GLY82 (68 candidates, BB_DB) +Resolved A.LEU101-()-A.LEU102 by filling A.ALA95-(AGSKNL)-A.LEU102 (69 candidates, BB_DB) +Resolved A.SER111-(QA)-A.ASN114 by filling A.ILE109-(ASQA)-A.ASN114 (47 candidates, BB_DB) +Resolved A.ARG134-()-A.ALA135 by filling A.TYR131-(AARA)-A.ARG136 (75 candidates, BB_DB) +Resolved A.GLY145-(APPK)-A.GLY150 by filling A.ASN144-(GAPPKG)-A.LEU151 (45 candidates, BB_DB) +Resolved A.PRO177-(SGN)-A.VAL181 by filling A.HIS175-(GPSGNV)-A.ASP182 (58 candidates, BB_DB) +Resolved A.GLY199-()-A.ILE200 by filling A.GLY195-(QKYG)-A.ILE200 (78 candidates, BB_DB) +Resolved A.GLN211-()-A.GLY212 by filling A.PHE208-(EGQG)-A.ASP213 (70 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 6.46931e+12) +Perform energy minimization (iteration 2, energy: 16875.6) +No more stereo-chemical problems -> final energy: 15178.8 + + +Build model with the following alignment: +target MAHHHHHHMRRKIVAGNWKLHGSRQFANELLGQVAAGLPL---EGVDVVILPPLPYLGEL +pdb_id=4y9a, cha... -----------PLMAGNWKMNLNHLEAIAHVQKLAFALADKDYDAVEVAVLAPFTDLRSV + +target VEDFGET--GLAFGAQDVSSNEKGAYTGEVCAAMLVEVGARYGLVGHSERRQYHHESSEL +pdb_id=4y9a, cha... QTLVDGDKLKIKYGAQDISAHDGGAYTGEISGPMLAKLKCTYVAVGHSERRQYHAETDEI + +target VARKFAAAQHAGLVPVLCVGETLEQREAGQTEAVIASQLAPVLELVGAAGFAQAVVAYEP +pdb_id=4y9a, cha... VNAKVKAAYKHGLTPILCVGEELDVREAGNHVEHTLAQVEGGLKDLAAEQAESVVIAYEP + +target VWAIGTGRTATKEQAQQVHAFIRGEVARI-DARIADSLPIVYGGSVKPDNAGELFAQPDV +pdb_id=4y9a, cha... VWAIGTGKVCGADDAQEVCAAIRGKLAELYSQELADKVRIQYGGSVKSGNVAEIMAKPDI + +target DGGLVGGASLVAADFLAIARAAAAN +pdb_id=4y9a, cha... DGALVGGASLDSDEFVKIVRFR--- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.LEU40-()-A.GLU41 by filling A.GLY37-(LPLE)-A.GLY42 (54 candidates, BB_DB) +Resolved A.THR64-()-A.GLY65 by filling A.ASP60-(FGET)-A.GLY65 (50 candidates, BB_DB) +Resolved A.ILE204-()-A.ASP205 by filling A.ALA202-(RIDA)-A.ARG207 (55 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.26768e+15) +No more stereo-chemical problems -> final energy: 14857.1 + + +Build model with the following alignment: +target GSHMGD----LK--------------YSLERLREILERLEENPSEKQIVEAIRAIVENNA +pdb_id=6n9h, cha... -----DAQDKLKYLVKQLERALRELKKSLDELERSLEELEKNPSEDALVENNRLNVENNK + +target QIVEAIRAIVENNAQIVENNRAIIEALEAIGVDQKILEEMKKQLKDLKRSLERG +pdb_id=6n9h, cha... IIVEVLRIILE------------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 4909.43) +No more stereo-chemical problems -> final energy: -2129.53 + + +Build model with the following alignment: +target MAFSDLTSRTVHLYDNWIKDADPRVEDWLLMSSPLPQTILLGFYVYFVTSLGPKLMENRK +pdb_id=5yq7, cha... ------------------------------------------------------------ + +target PFELKKAMITYNFFIVLFSVYMCYEFVMSGWGIGYSFRCDIVDYSRSPTALRMARTCWLY +pdb_id=5yq7, cha... PFEFRTSVVVSTLLGLVMALLI-------------------------------------- + +target YFSKFIELLDTIFFVLRKKNSQVTFLHVFHHTIMPWTWWFGVKFAAGGLGTFHALLNTAV +pdb_id=5yq7, cha... ------------------------------------------------------------ + +target HVVMYSYYGLSALGPAYQKYLWWKKYLTSLQLVQFVIVAIHISQFFFMEDCKYQFPVFAC +pdb_id=5yq7, cha... ------------------------------------------------------------ + +target IIMSYSFMFLLLFLHFWYRAYTKGQRLPKTVKNGTCKNKDNAENLYFQ +pdb_id=5yq7, cha... ------------------------------------------------ + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 6509.14) +No more stereo-chemical problems -> final energy: 3116.78 + + +Build model with the following alignment: +target MIDLIVSQGRVADRAAWMIEGAARTARALEERYGLKGHYVGEPAPHAD---D-DWSVALP +pdb_id=6dkt, cha... --DLGQ-ARRGVDMGPSAIRYAHLIER-L-SDMGYTVEDLGDIPIN-----------NLN + +target QARETLVAVREAATESIKGDNLTVLVNNTCSVSLATLPVVAREHPDAVVLYIDGHGDFNT +pdb_id=6dkt, cha... SVLAGNEKLAQKVNKVIEEKKFPLVLGGDHSIAIGTLAGTAKHYDNLGVIWYDAHGDLNT + +target PETTDTGYLGGMVLSGACGL----WDSGHGA--GLRPEQAVLVGSRDIDEGERELIRKAG +pdb_id=6dkt, cha... LETSPSGNIHGMPLAVSLGIGHESLVNLEGYAPKIKPENVVIIGARSLDEGERKYIKESG + +target VRVIPPGEAT-------AQAVLDAV-KDAPVWIHIDWDVLEPGSIPA-DYTVPDGMLPAQ +pdb_id=6dkt, cha... MKVYTMHEIDRLGMTKVIEETLDYLSACDGVHLSLDLDGLDPNDAPGVGTPVVGGISYRE + +target IRAVFEAIPAE-RLIGVELAELNAPADSERAEQAVAVILDMVAPAFDAAAARPLEHHHHH +pdb_id=6dkt, cha... SHLAMEMLYDAGIITSAEFVEVNPILDHKNK--TGKTAVELVESLLGK------------ + +target H +pdb_id=6dkt, cha... - + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 11). +Initialized default backbone scoring for modelling. +Closed: A.VAL188-()-A.LYS189 by relaxing A.ALA187-(VKDA)-A.PRO192 +Closed: A.ALA209-()-A.ASP210 by relaxing A.PRO208-(AD)-A.TYR211 +Trying to merge 9 gap(s) with distance 0. +Merged gap A.ARG27-(A)-A.LEU29 and A.LEU29-(E)-A.GLU31 into A.ARG27-(ALE)-A.GLU31 +Trying to fill 8 gap(s) by database. +Resolved A.VAL6-(S)-A.GLN8 by filling A.ASP3-(LIVS)-A.GLN8 (40 candidates, BB_DB) +Resolved A.ARG27-(ALE)-A.GLU31 by filling A.ARG27-(ALEERYG)-A.LEU35 (124 candidates, BB_DB) +Resolved A.HIS46-(ADDDWSV)-A.ALA54 by filling A.HIS46-(ADDDWSV)-A.ALA54 (85 candidates, BB_DB) +Resolved A.LEU136-()-A.TRP137 by filling A.SER131-(GACGL)-A.TRP137 (60 candidates, BB_DB) +Resolved A.ALA143-()-A.GLY144 by filling A.GLY140-(HGAG)-A.LEU145 (74 candidates, BB_DB) +Resolved A.THR180-()-A.ALA181 by filling A.GLY177-(EAT)-A.ALA181 (49 candidates, BB_DB) +Resolved A.GLU232-()-A.ARG233 by filling A.ALA231-(ERLI)-A.GLY236 (41 candidates, BB_DB) +Resolved A.ALA251-(EQ)-A.ALA254 by filling A.ASP247-(SERAEQ)-A.ALA254 (108 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.00254e+21) +Perform energy minimization (iteration 2, energy: 17322.6) +No more stereo-chemical problems -> final energy: 13323.4 + + +Build model with the following alignment: +target PETTVLSGRDRLKRHREEVAGKVPIPDSWGKEGLLMGWMDFSTFDAAFTSSQIVSARAAL +pdb_id=3h0w, cha... -----------------------------GTEKLLEVWFSRQQP---------------- + +target MADSGHHHHHH +pdb_id=3h0w, cha... ----------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 6425.74) +No more stereo-chemical problems -> final energy: 2646.33 + + +Build model with the following alignment: +target MCELYSKRDTLGLRKKHIGPSCKVFFA-----SDPIKIVRAQRQYMFDENGEQYLDCINN +pdb_id=5kr3, cha... -----SLDQLFEMDRAHFMHPSTHAHDHASGALPGRIITGGKGIRIEDHEGREYIDAFAG + +target VA--HVGHCHPGVVKAALKQMELL-NTNS--RFLHDNIVEYAKRLS-ATLPEKLSVCYFT +pdb_id=5kr3, cha... LYCVNIGYGRTEVADAIYEQAKQLAYYHTYVGHSTDAIIELSSRIIRDWAPAGMKKVYYG + +target NSGSEANDLALRLARQF------RGHQDVITLDHAYHGHLSSLIEISPYKFQK-GKDVKK +pdb_id=5kr3, cha... MSGSDANETQIKLVWYYNNVLGRPNKKKIISRERGYHGSGIVTGSLTGLPSFHQHFDLPI + +target EFVHVAPTPDTYRGKYREDHADSASAYADEVKKIIEDAHNSGRKIAAFIAESMQSCGGQI +pdb_id=5kr3, cha... DRVKHTVCPHWYRAP--MSEAQFVAYCVEELEKLIA--REGADTIAAFIAEPVMGTGGII + +target IPPAGYFQKVAEYVHGAGGVFIADEVQVGFGRVGKHFWSFQMYGEDFVPDIVTMGKPMGN +pdb_id=5kr3, cha... PPPQGYWEAIQAVLRKHDILLIADEVVCGFGRLGS-KMGSQHYG--IKPDLITVAKGLTS + +target G-HPVACVVTTKEIAEAFSSS-----GMEYFNTYGGNPVSCAVGLAVLDIIENEDLQGNA +pdb_id=5kr3, cha... AYAPLSGVIVGEKVWDVIEKGSQEHGPMGHGWTYSGHPICAAAALANLDILERENLTGNA + +target KRVGNYLTELLKKQKAKHTLIGDIRGIGLFIGIDLVKDHLKRTPATA---EAQHIIYKMK +pdb_id=5kr3, cha... ADVGAYLQQRLHEAFGAHPLVGEVRGVGMLAALEFMADKDARTPFDPALKVGPKVSAAAL + +target EKRVLLSADGPHRNVLKIKPPMCFTEEDAKFMVDQLDRILTVLEEAMGTKTESVTSENTP +pdb_id=5kr3, cha... EDGMIARAMP-HGDILGFAPPLVTTRAEVDEIVGIAKQAVDEVAD--------------- + +target CKTKMLKEAHIELLRDSTTDSKENPSRKRNGMCTDTHSLLSKRLKT +pdb_id=5kr3, cha... ---------------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 15). +Initialized default backbone scoring for modelling. +Closed: A.ALA27-()-A.SER28 by relaxing A.PHE26-(AS)-A.ASP29 +Closed: A.LEU77-()-A.ASN78 by relaxing A.LEU77-(N)-A.THR79 +Closed: A.SER96-()-A.ALA97 by relaxing A.ARG94-(LSA)-A.THR98 +Closed: A.LYS156-()-A.GLY157 by relaxing A.LYS156-(GK)-A.ASP159 +Trying to merge 11 gap(s) with distance 0. +Trying to fill 11 gap(s) by database. +Resolved A.ALA57-()-A.HIS58 by filling A.ALA57-(HVGHCH)-A.PRO64 (109 candidates, BB_DB) +Resolved A.SER81-()-A.ARG82 by filling A.ASN78-(TNSRF)-A.LEU84 (47 candidates, BB_DB) +Resolved A.PHE126-()-A.ARG127 by filling A.GLN125-(FRGH)-A.GLN130 (59 candidates, BB_DB) +Resolved A.LYS177-(YR)-A.GLU180 by filling A.ARG175-(GKYR)-A.GLU180 (225 candidates, BB_DB) +Resolved A.GLU198-(DA)-A.HIS201 by filling A.GLU198-(DAHNSG)-A.ARG205 (67 candidates, BB_DB) +Resolved A.LYS257-(H)-A.PHE259 by filling A.ARG254-(VGKHFW)-A.SER261 (47 candidates, BB_DB) +Resolved A.GLY266-(ED)-A.PHE269 by filling A.TYR265-(GEDF)-A.VAL270 (146 candidates, BB_DB) +Resolved A.GLY283-()-A.HIS284 by filling A.ASN282-(GHP)-A.VAL286 (43 candidates, BB_DB) +Resolved A.SER302-()-A.GLY303 by filling A.SER301-(SGMEY)-A.PHE307 (91 candidates, BB_DB) +Resolved A.ALA383-()-A.GLU384 by filling A.THR379-(PATA)-A.GLU384 (41 candidates, BB_DB) +Resolved A.GLY403-(P)-A.HIS405 by filling A.ALA401-(DGPH)-A.ARG406 (59 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.98181e+22) +Perform energy minimization (iteration 2, energy: 28348.8) +No more stereo-chemical problems -> final energy: 23898.8 + + +Build model with the following alignment: +target AASSPLLIGDSVMVDIGNVFTKKIPNAQIDGKVGRQLVDATPIVKSQYKDYAAAGQKVVV +pdb_id=5ug1, cha... -ADGTMLIGDSVALRANTALQTALPGAQINAQVSVTTKTANEIML-NNSQNKFLPKTVVI + +target ELGTN-GAFTKDQLNELLDSFG-KADIYLVSIRVPRDYE------GRINKLIYEAAEKRS +pdb_id=5ug1, cha... ATGVNNPENYKDDWDSIVKNLPKGHHMILVTPYEGDKTKETYAIVEKAAAYMRELAEKTP + +target NVHLVDWYKASAGHPE-YFAYDGIHLEYA------GSKALTDLIVKTMETHATN +pdb_id=5ug1, cha... YITIADWNQVAKEHPEIWAGTDQVHFGSESSTIEAGAKLYADTIATALQTAQD- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 6). +Initialized default backbone scoring for modelling. +Closed: A.ASN65-()-A.GLY66 by relaxing A.THR64-(NG)-A.ALA67 +Closed: A.GLY81-()-A.LYS82 by relaxing A.SER79-(FGKA)-A.ASP84 +Closed: A.GLU128-()-A.TYR129 by relaxing A.PRO127-(EY)-A.PHE130 +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.LYS45-(S)-A.GLN47 by filling A.VAL44-(KSQ)-A.TYR48 (72 candidates, BB_DB) +Resolved A.GLU97-()-A.GLY98 by filling A.VAL92-(PRDYE)-A.GLY98 (215 candidates, BB_DB) +Resolved A.ALA140-()-A.GLY141 by filling A.ILE135-(HLEYA)-A.GLY141 (41 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.36639e+15) +Perform energy minimization (iteration 2, energy: 14293.4) +No more stereo-chemical problems -> final energy: 11935 + + +Build model with the following alignment: +target DLQLLHQKVEEQAAKYKHRVPKKCCYDGARENKYETCEQRVARVTIGPHCIRAFNECCTI +pdb_id=4p3a, cha... NLHLLRQKIEEQAAKYKHSVPKKCCYDGARVNFYETCEERVARVTIGPLCIRAFNECCTI + +target ADKIRKNISHKFAPAAR +pdb_id=4p3a, cha... ANKIRKES--------- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 7732.57) +Perform energy minimization (iteration 2, energy: -1548.27) +No more stereo-chemical problems -> final energy: -1722.46 + + +Build model with the following alignment: +target GSSGKNDESGIPIANAKLDDVADLLGGALFLPLYKWMNEYGPIYRLAAGPRNFVIVSDPA +pdb_id=6j94, cha... ------------------------RNEAFFIPLYELFLTYGGIFRLTFGPKSFLIVSDPS + +target IAKHVLRNYPK-YAKGLVAEVSEFLFGSGFAIAEGPLWTARRRAVVPSLHRRYLSVIVER +pdb_id=6j94, cha... IAKHILKDNAKAYSKGILAEILDFVMGKGLIPADGEIWRRRRRAIVPALHQKYVAAMIS- + +target VFCKCAERLVEKLQPYAEDGSAVNMEAKFSQMTLDVIGLSLFNYNFDSLTTDSPVIEAVY +pdb_id=6j94, cha... LFGEASDRLCQKLDAAALKGEEVEMESLFSRLTLDIIGKAVFNYDFDSLTNDTGVIEAVY + +target TALKEAELRSTDLLPYWKIDALCKIVPRQVKAEKAVTLIRETVEDLIAKCKEIVEREGER +pdb_id=6j94, cha... TVLREAEDRSVSPIPVWDIPIWKDISPRQRKVATSLKLINDTLDDLIATCKRMVEEEELQ + +target INDEEYVNDADPSILRFLLASREEVSSVQLRDDLLSMLVAGHETTGSVLTWTLYLLSKNS +pdb_id=6j94, cha... F-HEEYMNERDPSILHFLLASGDDVSSKQLRDDLMTMLIAGHETSAAVLTWTFYLLTTEP + +target SALRKAQEEVDRVLEGRNPAFEDIKELKYITRCINESMRLYPHPPVLIRRAQVPDILPGN +pdb_id=6j94, cha... SVVAKLQEEVDSVIGDRFPTIQDMKKLKYTTRVMNESLRLYPQPPVLIRRS-IDNDILGE + +target YKVNTGQDIMISVYNIHRSSEVWEKAEEFLPERFDIDGAIPNETNTDFKFIPFSGGPRKC +pdb_id=6j94, cha... YPIKRGEDIFISVWNLHRSPLHWDDAEKFNPERWPLDGPNPNETNQNFSYLPFGGGPRKC + +target VGDQFALMEAIVALAVFLQRLNVELVPDQT-ISMTTGATIHTTNGLYMKVSQR +pdb_id=6j94, cha... IGDMFASFENVVAIAMLIRRFNFQIAPGAPPVKMTTGATIHTTEGLKLTVTKR + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 5). +Initialized default backbone scoring for modelling. +Closed: A.LYS71-()-A.TYR72 by relaxing A.PRO70-(K)-A.TYR72 +Closed: A.THR449-()-A.ILE450 by relaxing A.ASP447-(QT)-A.ILE450 +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.GLU118-(R)-A.VAL120 by filling A.ILE116-(VER)-A.VAL120 (92 candidates, BB_DB) +Resolved A.ILE240-(N)-A.ASP242 by filling A.ARG239-(IND)-A.GLU243 (51 candidates, BB_DB) +Resolved A.ALA350-(Q)-A.VAL352 by filling A.ALA350-(QVPD)-A.ILE355 (126 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.53531e+09) +Perform energy minimization (iteration 2, energy: 9282.51) +Perform energy minimization (iteration 3, energy: 6645.58) +Perform energy minimization (iteration 4, energy: 5507.11) +No more stereo-chemical problems -> final energy: 4899.91 + + +Build model with the following alignment: +target PTLEVYLPQGHAVERKASLIQGLTQATVDAIGAPAESVRILLSELPATNIGLGG-----T +pdb_id=2aaj, cha... -LLKFDLFYGRTDAQIKSLLDAAHGAMVDAFGVPANDRYQTVSQHRPGEMVLEDTGLGYG + +target LTPSALPVIIAILIAGRTDAQKKALIAQLSETIAAVLDAPLQSTRVMIKDIPNTDFGIGG +pdb_id=2aaj, cha... RSS-AVVLLTV-ISRPRSESQKVCFYKLLTGALERDCGISPDDVIVALVENSDADWSFGR + +target QTARALGR +pdb_id=2aaj, cha... GRA----- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.GLY54-()-A.THR55 by filling A.LEU52-(GGTL)-A.THR57 (43 candidates, BB_DB) +Resolved A.PRO58-(S)-A.ALA60 by filling A.THR57-(PSA)-A.LEU61 (55 candidates, BB_DB) +Resolved A.ALA66-(I)-A.LEU68 by filling A.ALA66-(ILIA)-A.GLY71 (103 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.26655e+11) +No more stereo-chemical problems -> final energy: 9460.42 + + +Build model with the following alignment: +target MFRRSLNRFCAGEEKRVGTRTVFVGNHPVSETEAYIAQRFCDNRIVSSKYTLWNFLPKNL +pdb_id=6roh, cha... ------------------PRVIHINDSLAN-----SSFGYSDNHISTTKYNFATFLPKFL + +target FEQFRRIANFYFLIIFLVQVTVD-TPTSPVTSGLPLFFVITVTAIKQGYEDWLRHRADNE +pdb_id=6roh, cha... FQEFSKYANLFFLCTSAIQQVPHVSPTNRYTTIGTLLVVLIVSAMKECIEDIKRANSDKE + +target VNKSTVYIIENAK--RVRKESEKIKVGDVVEVQADETFPCDLILLSSCTTDGTCYVTTAS +pdb_id=6roh, cha... LNNSTAEIFSEAHDDFVEKRWIDIRVGDIIRVKSEEPIPADTIILSSSEPEGLCYIETAN + +target LDGESNCKTHYAVRDTIALCTAESIDTLRAAIECEQPQPDLYKFVGRINIYSNSLEAVAR +pdb_id=6roh, cha... LDGETNLKIKQSRVETAKFIDVKTLKNMNGKVVSEQPNSSLYTYEGTMTLN-D----RQI + +target SLGPENLLLKGATLKNTEKIYGVAVYTGMETKMALNYQGKSQKRSAVEKSINAFLIVYLF +pdb_id=6roh, cha... PLSPDQMILRGATLRNTAWIFGLVIFTGHETKLLRNATATPIKRTAVEKIINRQIIALFT + +target ILLTKAAVCTTLKYVWQSTPYNDEPWYNQKTQKERETLKVLKMFTDFLSFMVLFNFIIPV +pdb_id=6roh, cha... VLIVLILISSIGNVIMSTADA-KHLSYLYLEGTNK-A---GLFFKDFLTFWILFSNLVPI + +target SMYVTVEMQKFLGSFFISWDKDFYDEEINEGALVNTSDLNEELGQVDYVFTDKTGTLTEN +pdb_id=6roh, cha... SLFVTVELIKYYQAFMIGSDLDLYYEKTDTPTVVRTSSLVEELGQIEYIFSDKTGTLTRN + +target SMEFIECCIDGHKYKGVTQEVDG--------LSQTDG-TLTYF-D---KVDKNREELFLR +pdb_id=6roh, cha... IMEFKSCSIAGHCYIDKIPEDKTATVEDGIEVGYRKFDDLKKKLNDPSDEDSPIINDFLT + +target ALCLCHTVEIKTNDAVDGATESAELTYISSSPDEIALVKGAKRYGFTFLGNRNGYMRVEN +pdb_id=6roh, cha... LLATCHTVIPEFQSD-------GSIKYQAASPDEGALVQGGADLGYKFIIRKPNSVTVLL + +target -QRKEIEEYELLHTLNFDAVRRRMSVIVKTQEGDILLFCKGADSAVFPRV-QNH--EIEL +pdb_id=6roh, cha... EETGEEKEYQLLNICEFNSTRKRMSAIFRFPDGSIKLFCKGADTVILERLDDEANQYVEA + +target TKVHVERNAMDGYRTLCVAFKEIAPDDYERINRQLIEAKMALQDREEKMEKVFDDIETNM +pdb_id=6roh, cha... TMRHLEDYASEGLRTLCLAMRDISEGEYEEWNSIYNEAATTLDNRAEKLDEAANLIEKNL + +target NLIGATAVEDKLQDQAAETIEALHAAGLKVWVLTGDKMETAKSTCYACRLFQTNTELLEL +pdb_id=6roh, cha... ILIGATAIEDKLQDGVPETIHTLQEAGIKIWVLTGDRQETAINIGMSCRLLSEDMNLLII + +target TTKTIEESERKEDRLHELLIEYRKKLLHEFPKSTRSFKKAWTEHQEYGLIIDGSTLSLIL +pdb_id=6roh, cha... NEETRDDT---ERNLLEKINALNEHQL------------STHDMNTLALVIDGKSLGFAL + +target NSSQDSSSNNYKSIFLQICMKCTAVLCCRMAPLQKAQIVRMVKNLKGSPITLSIGDGAND +pdb_id=6roh, cha... E-------PELEDYLLTVAKLCKAVICCRVSPLQKALVVKMVKRKS-SSLLLAIGDGAND + +target VSMILESHVGIGIKGKEGRQAARNSDYSVPKFKHLKKLLLAHGHLYYVRIAHLVQYFFYK +pdb_id=6roh, cha... VSMIQAAHVGVGISGMEGMQAARSADIAVGQFKFLKKLLLVHGSWSYQRISVAILYSFYK + +target NLCFILPQFLYQFFCGFSQQPLYDAAYLTMYNICFTSLPILAYSLLEQHINIDTLTSDPR +pdb_id=6roh, cha... NTALYMTQFWYVFANAFSGQSIMESWTMSFYNLFFTVWPPFVIGVFDQFVSSRLLERYPQ + +target LYMKISGNAMLQLGPFLYWTFLAAFEGTVFFFGTYFLFQTASLEE-NGKVYGNWTFGTIV +pdb_id=6roh, cha... LYKLGQKGQFFSVYIFWGWIINGFFHSAIVFIGTILIYRYGFALNMHGELADHWSWGVTV + +target FTVLVFTVTLKLALDTRFWTWINHFVIWGSLAFYVFFSFFWGGIIWPFLKQQ-RMYFVFA +pdb_id=6roh, cha... YTTSVIIVLGKAALVTNQWTKFTLIAIPGSLLFWLIFFPIYAS-IFPHANISREYYGVVK + +target QMLSSVSTWLAIILLIFISLFPEILLIVLKNVRRRSARRNLSCRRASDSLSARPSVRPLL +pdb_id=6roh, cha... HTYGSGVFWLTLIVLPIFALVRDFLWKYYKRMYEPETY---------------------- + +target LRTFSDESNVL +pdb_id=6roh, cha... ----------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 23). +Initialized default backbone scoring for modelling. +Closed: A.ASP83-()-A.THR84 by relaxing A.THR81-(VD)-A.THR84 +Closed: A.GLY446-()-A.THR447 by relaxing A.ASP445-(GTL)-A.THR449 +Closed: A.ASN524-()-A.GLN525 by relaxing A.ASN524-(Q)-A.ARG526 +Closed: A.GLN1051-()-A.ARG1052 by relaxing A.GLN1050-(QR)-A.MET1053 +Trying to merge 19 gap(s) with distance 0. +Merged gap A.TYR228-(S)-A.ASN230 and A.ASN230-(SLEA)-A.VAL235 into A.TYR228-(SNSLEA)-A.VAL235 +Merged gap A.ARG332-(E)-A.THR334 and A.THR334-(LKV)-A.LEU338 into A.ARG332-(ETLKV)-A.LEU338 +Merged gap A.PHE451-()-A.ASP452 and A.ASP452-()-A.LYS453 into A.PHE451-(D)-A.LYS453 +Trying to fill 16 gap(s) by database. +Resolved A.SER30-(ETEAY)-A.ILE36 by filling A.HIS27-(PVSETEAY)-A.ILE36 (40 candidates, BB_DB) +Resolved A.LYS132-()-A.ARG133 by filling A.ILE128-(ENAK)-A.ARG133 (58 candidates, BB_DB) +Resolved A.TYR228-(SNSLEA)-A.VAL235 by filling A.TYR228-(SNSLEAV)-A.ALA236 (60 candidates, BB_DB) +Resolved A.TYR318-(N)-A.ASP320 by filling A.THR316-(PYN)-A.ASP320 (50 candidates, BB_DB) +Resolved A.ARG332-(ETLKV)-A.LEU338 by filling A.LYS330-(ERETLKV)-A.LEU338 (49 candidates, BB_DB) +Resolved A.GLY440-()-A.LEU441 by filling A.ASP439-(GLS)-A.GLN443 (49 candidates, BB_DB) +Resolved A.PHE451-(D)-A.LYS453 by filling A.TYR450-(FDKV)-A.ASP455 (76 candidates, BB_DB) +Resolved A.ALA479-(VDGATES)-A.ALA487 by filling A.ASP478-(AVDGATESA)-A.GLU488 (59 candidates, BB_DB) +Resolved A.VAL573-()-A.GLN574 by filling A.ARG572-(VQNH)-A.GLU577 (50 candidates, BB_DB) +Resolved A.SER708-(ERK)-A.GLU712 by filling A.SER708-(ERKEDR)-A.LEU715 (45 candidates, BB_DB) +Failed at loop insertion (A.LEU727-(HEFPKSTRSFKK)-A.ALA740), only 0 candidates +Resolved A.ASN761-(SSQDSSS)-A.ASN769 by filling A.ASN761-(SSQDSSSNN)-A.TYR771 (42 candidates, BB_DB) +Resolved A.LYS806-(G)-A.SER808 by filling A.ASN804-(LKGS)-A.PRO809 (76 candidates, BB_DB) +Resolved A.GLU985-()-A.ASN986 by filling A.GLU985-(NGK)-A.VAL989 (47 candidates, BB_DB) +Resolved A.GLY1042-(I)-A.ILE1044 by filling A.PHE1038-(FWGGI)-A.ILE1044 (40 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU727-(HEFPKSTRSFKK)-A.ALA740), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU727-(HEFPKSTRSFKK)-A.ALA740), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU727-(HEFPKSTRSFKK)-A.ALA740), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU727-(HEFPKSTRSFKK)-A.ALA740), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.LEU727-(HEFPKSTRSFKK)-A.ALA740), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.LEU727-(HEFPKSTRSFKK)-A.ALA740 by filling A.LEU727-(HEFPKSTRSFKKA)-A.TRP741 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.37355e+15) +Perform energy minimization (iteration 2, energy: 64986) +Perform energy minimization (iteration 3, energy: 53127) +Perform energy minimization (iteration 4, energy: 47959.3) +No more stereo-chemical problems -> final energy: 45098.2 + + +Build model with the following alignment: +target NNKYKTKLCKNFARGGTGFCPYGLRCEFVHPTDKE +pdb_id=2d9m, cha... -PTGYFSICDRYM---NGTCPEGNSCKFAHGNAE- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.ALA13-(RGG)-A.THR17 by filling A.ALA13-(RGGTGF)-A.CYS20 (52 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.04003e+11) +Perform energy minimization (iteration 2, energy: 3896.33) +No more stereo-chemical problems -> final energy: 2192.84 + + +Build model with the following alignment: +target MAKSTTFFISLTLPFLLLSVVTATYYQSMSPTVLGFQEEKFTHLHFYFHDVV-TGP---K +pdb_id=4rev, cha... -------------------------------------YKPCKNLVFYFHDILY------- + +target PSMVIVAEPNGKA----KNSLPFGTVVAMDDPLTVGPESDSKLVGKAQGIYTSISQEEMG +pdb_id=4rev, cha... --------------TKLAPQSHFGNIIVFDDPITLSHSLSSKQVGRAQGFYIYDT----T + +target LMMVMTMAFSDGEFNGSTLSILARNMIMSEPVREMAIVGGTGAFRFARGYAQAKFYSVDF +pdb_id=4rev, cha... SWLSFTFVLNSTHHQG-TITFAGADP---AKTRDISVTGGTGDFFMHRGIATITTDAF-- + +target TKGDAIVEYDIFVFHYKGELNSKLEGKPIPNPLLGLDSTRTGHHHHHH +pdb_id=4rev, cha... ---EAYFRLGVYIKFF-------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 5). +Initialized default backbone scoring for modelling. +Trying to merge 5 gap(s) with distance 0. +Trying to fill 5 gap(s) by database. +Failed at loop insertion (A.VAL52-(TGPKPSMVIVAEPNGKA)-A.LYS70), only 0 candidates +Resolved A.SER107-(QEEM)-A.GLY112 by filling A.SER107-(QEEM)-A.GLY112 (196 candidates, BB_DB) +Resolved A.GLY128-(S)-A.THR130 by filling A.GLU125-(FNGS)-A.THR130 (48 candidates, BB_DB) +Resolved A.MET138-(IMS)-A.GLU142 by filling A.MET138-(IMSE)-A.PRO143 (77 candidates, BB_DB) +Resolved A.VAL170-(DFTKG)-A.ASP176 by filling A.VAL170-(DFTKG)-A.ASP176 (74 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.VAL52-(TGPKPSMVIVAEPNGKA)-A.LYS70), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.VAL52-(TGPKPSMVIVAEPNGKA)-A.LYS70), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.VAL52-(TGPKPSMVIVAEPNGKA)-A.LYS70), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.VAL52-(TGPKPSMVIVAEPNGKA)-A.LYS70), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.VAL52-(TGPKPSMVIVAEPNGKA)-A.LYS70), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.VAL52-(TGPKPSMVIVAEPNGKA)-A.LYS70 by filling A.VAL52-(TGPKPSMVIVAEPNGKAK)-A.ASN71 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.73917e+14) +Perform energy minimization (iteration 2, energy: 16179) +No more stereo-chemical problems -> final energy: 14945.3 + + +Build model with the following alignment: +target MSVYKGGVDCPLVVKLYATVGLHRYNMLEGTNLYLHKIEKYVVVCTLMPVSYNITLIAED +pdb_id=4n6u, cha... -----------------ARFAVDEHNKKENALLEFVRVVKAKEQVVA-GTMYYLTLEAKD + +target PATSSFVVFETNVDQRSLGQIDFTCYISRPKGIKSEIYPNQFFDAKDLPDKWPSKEAFAD +pdb_id=4n6u, cha... GGK--KKLYEAKVWVK-------------------------------------------- + +target QSRFLYKMQKSDWEEHDWIRLYMEISFFNRDRCLDHNMSDLKILDVVVETEENVPRETVL +pdb_id=4n6u, cha... ------------------------------------------------------------ + +target KSLRNVLVYIRYDQDLGADGVCKHIAIVRRTVEPTTHCVCLLGESQLVPDSELEHHHHHH +pdb_id=4n6u, cha... ------------------------------------------------------------ + +target HH +pdb_id=4n6u, cha... -- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Resolved A.LEU47-(M)-A.PRO49 by filling A.CYS45-(TLMP)-A.VAL50 (44 candidates, BB_DB) +Resolved A.THR63-(SS)-A.PHE66 by filling A.ASP60-(PATSS)-A.PHE66 (98 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 70944.5) +No more stereo-chemical problems -> final energy: 4290.5 + + +Build model with the following alignment: +target TLKNSDAYVIRPFMPSDEETLYDLCLKSCIENSNGDEIYKREPRIIGDRDLGAYIYLHPE +pdb_id=3zj0, cha... -----SEVVIRRATAADHGDLCRVCLLTGDSGRDASSREDD-PTLLGMIYAVPYQVGAPD + +target YIYVLEDDRDKICGYLCGALDSKQFYERYESEWLTQIRDRHPQPENDIASWTPEEIVANS +pdb_id=3zj0, cha... FAFVLEDA-EGVCGYLLGAPDTLSFQHFLEKEWLPPLRAGLTDPGPDPAAWQGSDWARDA + +target FYNF-TPPTDVSVLYLSHLEARFDSSV-PEKVIKRIIRFILEQLKAKGSYGASMLIDSWR +pdb_id=3zj0, cha... IHRPPALPPIDLAAYPAHGHIDLLPRAQGRGVGSRAMDHLEAALAAAGAPGMHLQVSPEN + +target TNLRRIFTSMGFVDLQEYSWMSEQKCMIAIKLM +pdb_id=3zj0, cha... PRALGFYEHRGFRELCRSE-------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Closed: A.PHE124-()-A.THR125 by relaxing A.ASN123-(FTP)-A.PRO127 +Closed: A.VAL146-()-A.PRO147 by relaxing A.VAL146-(PE)-A.LYS149 +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Resolved A.ARG41-(E)-A.PRO43 by filling A.ILE38-(YKRE)-A.PRO43 (49 candidates, BB_DB) +Resolved A.ASP68-(R)-A.ASP70 by filling A.ASP68-(RDK)-A.ILE72 (47 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.05793e+11) +No more stereo-chemical problems -> final energy: 5873.45 + + +Build model with the following alignment: +target GSHMDGTEKWRFKTGKAIEASPVIGEDGTIYVGSNDGHLYAINPDGTEKWRFKTGKAIEA +pdb_id=3hxj, cha... ------------------------------------------------KWEFLIGNSIDS + +target SPVIGEDGTIYVGSNDGHLYAINPDGTEKWRFKTGKAIEASPVIGEDGTIYVGSNDGHLY +pdb_id=3hxj, cha... SPILAKNGTIYLGSSNKNLYAINTDGSVKWFFKSGEIIECRPSIGKDGTIYFGSDK--VY + +target AINPDGTEKWRFKTGKAIEASPVIGEDGTIYVGSNDGHLYAINPDGTEKWRFKTGKAIEA +pdb_id=3hxj, cha... AINPDGTEKWRFDT-----SDFTI-FEDILYVTSMDGHLYAINTDGTEKWRFKTKKAIYA + +target SPVIGEDGTIYVGSNDGHLYAINPDGTEKWRFKTGKAIEASPVIGEDGTIYVGSNDGHLY +pdb_id=3hxj, cha... TPIVSEDGTIYVGSNDNYLYAINPDGTEKWRFKTNDAITSAASIGKDGTIYFGS--DKVY + +target AINPDGTEKWRFKTGKAIEASPVIGEDGTIYVGSNDGHLYAINPDGTEKWRFKTGKAIEA +pdb_id=3hxj, cha... AINPDGTEKWNFYAGYWTVTRPAISEDGTIYVTSLDGHLYAINPDGTEKWRFKTGKRIES + +target SPVIGEDGTIYVGSNDGHLYAINPDGTEKWRFKTGKAIEASPVIGEDGTIYVGSNDGHLY +pdb_id=3hxj, cha... SPVIGNTDTIYFGSYDGHLYAINPDGTEKWNFETGSWIIATPVIDENGTIYFGTRNGKFY + +target AINP +pdb_id=3hxj, cha... AL-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Trying to merge 4 gap(s) with distance 0. +Trying to fill 4 gap(s) by database. +Resolved A.ASP116-(GH)-A.LEU119 by filling A.SER114-(NDGH)-A.LEU119 (72 candidates, BB_DB) +Resolved A.THR134-(GKAIE)-A.ALA140 by filling A.THR134-(GKAIE)-A.ALA140 (83 candidates, BB_DB) +Resolved A.ILE144-(G)-A.GLU146 by filling A.ILE144-(GEDG)-A.THR149 (107 candidates, BB_DB) +Resolved A.SER234-(ND)-A.GLY237 by filling A.GLY233-(SNDGH)-A.LEU239 (52 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.40724e+10) +Perform energy minimization (iteration 2, energy: 25912) +No more stereo-chemical problems -> final energy: 23308.6 + + +Build model with the following alignment: +target MKPITFVVLASVMKELSLKASPLRSETAEGIVVVTTWIEKILTD-LKVQH----KRVPC- +pdb_id=5wu2, cha... ---------------------------LAPFTQLTAALVQVFREALGCHIEQ-------- + +target ------G--------KEEVSLFLTAIENSWIHLRRKKRERVRQLREVPRA------P-ED +pdb_id=5wu2, cha... -----------------SASWRCALWHRVWQGRRRARRRLQQQTKEG---------GWLA + +target V----IQALEE-K---KGVAGQYLFKCLINVKKEVDDALVEMHWVEG-QNRDLMNQLCTY +pdb_id=5wu2, cha... TEAQVTQELK----------TEPLLSFVASVSP--ADRMLTVTPLQDPQG--LFPDLHHF + +target IRNQIFRLVAVNLEHHHHHH +pdb_id=5wu2, cha... L------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 9). +Initialized default backbone scoring for modelling. +Closed: A.ASP44-()-A.LEU45 by relaxing A.THR43-(DL)-A.LYS46 +Closed: A.PRO91-()-A.GLU92 by relaxing A.PRO91-(ED)-A.VAL94 +Trying to merge 7 gap(s) with distance 0. +Trying to fill 7 gap(s) by database. +Resolved A.HIS49-(KRVPCGKE)-A.GLU58 by filling A.HIS49-(KRVPCGKE)-A.GLU58 (334 candidates, BB_DB) +Resolved A.VAL87-(PRA)-A.PRO91 by filling A.VAL87-(PRAPEDV)-A.ILE95 (50 candidates, BB_DB) +Resolved A.GLU99-(EKKGVA)-A.GLY106 by filling A.GLU99-(EKKGVAG)-A.GLN107 (147 candidates, BB_DB) +Resolved A.LYS118-(EV)-A.ASP121 by filling A.LYS118-(EVDD)-A.ALA123 (40 candidates, BB_DB) +Resolved A.GLY132-()-A.GLN133 by filling A.HIS128-(WVEG)-A.GLN133 (42 candidates, BB_DB) +Resolved A.ASN134-(RD)-A.LEU137 by filling A.GLY132-(QNRDL)-A.MET138 (119 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.79456e+06) +No more stereo-chemical problems -> final energy: 3813.96 + + +Build model with the following alignment: +target MKSPIPLRDVPQSNIFRKGDVFVLFGELFGRGYANGLINEARDAGMTIVGITVGRRDENN +pdb_id=4bkr, cha... ----------------NGPKRVLVIGASTGYGLAARITAAFG-CGADTLGVFF--ER-PG + +target ALR------ALTAEELATAEANLGGRIINVPLMAGFDLDAPAGEPTPTDLLADMTLKSWQ +pdb_id=4bkr, cha... EEGKPGTSGWYNSAAFHKFAAQKGLYAKSING----------------DA---------- + +target DDKLDWAHIEKCRAVGVQRFKDGVAKVMAELDGMIPDGANAFFAHTMAGGIPKVKV-FLA +pdb_id=4bkr, cha... ---FSDEIKQ---------------LTIDAIKQDL--GQVDQVIYSLAS-PRRTHPKTGE + +target IANRIYKGRGERFLSSSALLNSDLGKLILMNFDEVTANTFL-----HL------------ +pdb_id=4bkr, cha... VFNSALKPIGNAV--N--------LRGLDTDKEVIKESVLQPATQSEIDSTVAVMGGEDW + +target ---IEGS--AAIRARLEKSGGQVRYSAYGYHGTEILIDDKYQWQTYTSYTQGKAKMRLER +pdb_id=4bkr, cha... QMWIDALLDAGVL----AE--GAQTTAFTYLGEKIT------HDIYWNGSIGAAKKDLDQ + +target IAEDAW----KQ-GIKATVYNCPEIRTNSSDIFVGVELSLFPLLKALKKENGGAWAEAQW +pdb_id=4bkr, cha... KVLAIRESLAAHGGGDARVSVLKAVVTQASSAIPMMPLYLSLLFKVMKEKGTH---EGCI + +target QACREVLSEGHTLESLLQKIDDYNASDVMKGFRNFEAWPMPNTAELADIMIGTSDEITKM +pdb_id=4bkr, cha... EQVYSLYKD--------------------------------------------------- + +target HKSRDALVTDVLSALVLEGTGPLMFHESSNPAGPVLWLSHDVIAKQLNLMHRLEHHHHHH +pdb_id=4bkr, cha... ------------------------------------------------------------ + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 21). +Initialized default backbone scoring for modelling. +Closed: A.VAL170-()-A.PHE171 by relaxing A.VAL168-(KV)-A.PHE171 +Trying to merge 20 gap(s) with distance 0. +Merged gap A.PHE186-(LS)-A.SER189 and A.SER189-(SALLNSDL)-A.GLY198 into A.PHE186-(LSSSALLNSDL)-A.GLY198 +Trying to fill 19 gap(s) by database. +Resolved A.ARG42-(D)-A.ALA44 by filling A.ARG42-(DAGM)-A.THR47 (61 candidates, BB_DB) +Resolved A.VAL53-(GR)-A.ARG56 by filling A.ILE51-(TVGRR)-A.ASP57 (65 candidates, BB_DB) +Resolved A.ASP57-(E)-A.ASN59 by filling A.ARG56-(DEN)-A.ASN60 (49 candidates, BB_DB) +Resolved A.ARG63-()-A.ALA64 by filling A.ASP57-(ENNALR)-A.ALA64 (66 candidates, BB_DB) +Failed at loop insertion (A.LEU86-(MAGFDLDAPAGEPTPT)-A.ASP103), only 0 candidates +Failed at loop insertion (A.LEU104-(LADMTLKSWQDDK)-A.LEU118), only 0 candidates +Failed at loop insertion (A.GLU124-(KCRAVGVQRFKDGVA)-A.LYS140), only 0 candidates +Resolved A.ILE149-(PD)-A.GLY152 by filling A.MET148-(IPDGA)-A.ASN154 (43 candidates, BB_DB) +Resolved A.GLY163-(G)-A.ILE165 by filling A.ALA162-(GGI)-A.PRO166 (43 candidates, BB_DB) +Failed at loop insertion (A.PHE186-(LSSSALLNSDL)-A.GLY198), only 16 candidates +Failed at loop insertion (A.LEU214-()-A.HIS215), only 0 candidates +Failed at loop insertion (A.LEU216-()-A.ILE217), only 0 candidates +Resolved A.SER220-()-A.ALA221 by filling A.GLY219-(SAA)-A.ILE223 (63 candidates, BB_DB) +Resolved A.ARG224-(ARLE)-A.LYS229 by filling A.GLY219-(SAAIRARLE)-A.LYS229 (40 candidates, BB_DB) +Resolved A.SER230-(GG)-A.GLN233 by filling A.ALA225-(RLEKSGG)-A.GLN233 (184 candidates, BB_DB) +Resolved A.LEU247-(IDDKYQ)-A.TRP254 by filling A.GLU245-(ILIDDKYQWQ)-A.THR256 (50 candidates, BB_DB) +Resolved A.TRP277-()-A.LYS278 by filling A.TRP277-(KQGIK)-A.ALA283 (44 candidates, BB_DB) +Resolved A.GLY319-(AWA)-A.GLU323 by filling A.ASN317-(GGAWA)-A.GLU323 (40 candidates, BB_DB) +Trying to merge 6 gap(s) with distance 1. +Merged gap A.LEU86-(MAGFDLDAPAGEPTPT)-A.ASP103 and A.LEU104-(LADMTLKSWQDDK)-A.LEU118 into A.LEU86-(MAGFDLDAPAGEPTPTDLLADMTLKSWQDDK)-A.LEU118 +Merged gap A.LEU214-()-A.HIS215 and A.LEU216-()-A.ILE217 into A.LEU214-(HL)-A.ILE217 +Trying to fill 4 gap(s) by database. +Failed at loop insertion (A.LEU86-(MAGFDLDAPAGEPTPTDLLADMTLKSWQDDK)-A.LEU118), only 0 candidates +Failed at loop insertion (A.GLU124-(KCRAVGVQRFKDGVA)-A.LYS140), only 0 candidates +Failed at loop insertion (A.PHE186-(LSSSALLNSDL)-A.GLY198), only 4 candidates +Failed at loop insertion (A.LEU214-(HL)-A.ILE217), only 0 candidates +Trying to merge 4 gap(s) with distance 2. +Trying to fill 4 gap(s) by database. +Failed at loop insertion (A.LEU86-(MAGFDLDAPAGEPTPTDLLADMTLKSWQDDK)-A.LEU118), only 0 candidates +Failed at loop insertion (A.GLU124-(KCRAVGVQRFKDGVA)-A.LYS140), only 0 candidates +Failed at loop insertion (A.PHE186-(LSSSALLNSDL)-A.GLY198), only 4 candidates +Failed at loop insertion (A.LEU214-(HL)-A.ILE217), only 0 candidates +Trying to merge 4 gap(s) with distance 3. +Trying to fill 4 gap(s) by database. +Failed at loop insertion (A.LEU86-(MAGFDLDAPAGEPTPTDLLADMTLKSWQDDK)-A.LEU118), only 0 candidates +Failed at loop insertion (A.GLU124-(KCRAVGVQRFKDGVA)-A.LYS140), only 0 candidates +Failed at loop insertion (A.PHE186-(LSSSALLNSDL)-A.GLY198), only 4 candidates +Failed at loop insertion (A.LEU214-(HL)-A.ILE217), only 0 candidates +Trying to fill 4 gap(s) by database. +Failed at loop insertion (A.LEU86-(MAGFDLDAPAGEPTPTDLLADMTLKSWQDDK)-A.LEU118), only 0 candidates +Failed at loop insertion (A.GLU124-(KCRAVGVQRFKDGVA)-A.LYS140), only 0 candidates +Failed at loop insertion (A.PHE186-(LSSSALLNSDL)-A.GLY198), only 4 candidates +Failed at loop insertion (A.LEU214-(HL)-A.ILE217), only 0 candidates +Trying to fill 4 gap(s) by database. +Failed at loop insertion (A.LEU86-(MAGFDLDAPAGEPTPTDLLADMTLKSWQDDK)-A.LEU118), only 0 candidates +Failed at loop insertion (A.GLU124-(KCRAVGVQRFKDGVA)-A.LYS140), only 0 candidates +Resolved A.PHE186-(LSSSALLNSDL)-A.GLY198 by filling A.PHE186-(LSSSALLNSDLG)-A.LYS199 (63 candidates, BB_DB) +Failed at loop insertion (A.LEU214-(HL)-A.ILE217), only 0 candidates +Trying to fill 3 gap(s) by Monte Carlo. +Resolved A.LEU86-(MAGFDLDAPAGEPTPTDLLADMTLKSWQDDK)-A.LEU118 by filling A.PRO85-(LMAGFDLDAPAGEPTPTDLLADMTLKSWQDDK)-A.LEU118 (6 candidates, BB) +Resolved A.GLU124-(KCRAVGVQRFKDGVA)-A.LYS140 by filling A.GLU124-(KCRAVGVQRFKDGVAK)-A.VAL141 (6 candidates, BB) +Failed at loop insertion (A.LEU214-(HL)-A.ILE217) +Trying to resolve large deletions (1 gap(s) left) by sampling a linker region. +Resolved A.LEU214-(HL)-A.ILE217 by sampling A.PHE213-(LHLIEGSA)-A.ALA222 as linker +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.64763e+27) +Perform energy minimization (iteration 2, energy: 24582.5) +Perform energy minimization (iteration 3, energy: 17669.5) +No more stereo-chemical problems -> final energy: 15847.2 + + +Build model with the following alignment: +target MIRTLLRLVPAEKRGAVAGYAVLTLLSVLLRAVGAVLLIPLLAALFSD-TPSDAWLWLGW +pdb_id=5u1d, cha... -VRRLLGCLG-SETRRLSLFLVLVVLSSLGEMAIPFFTGRLTDWILQDGSADTFTRNLTL + +target LTAVTLAGWVTDTNTARLGFDLGFAVLSRTQHDMADRLPNVAMSWFTPDNTATARQAIAA +pdb_id=5u1d, cha... MSILTIASAVLEFVGDGIYNNTMGHVHSHLQGEVFGAVLRQETEFFQQNQTGNIMSRVTE + +target TGPELAGLVVNLLTPLIGAALLPAAIGVALLFVSVPLGLAALAGVAVLFGALALSGRLSR +pdb_id=5u1d, cha... DTSTLSDSLSENLSLFLWYLVRGLCLLGIMLW--VSLTMVTLITLPLLFLLPKKVGKWYQ + +target AADKVAGETNSAFTERIIEFARTQQALRAARRVEPARSQVGSALAAQHGAGLRLLTMQIP +pdb_id=5u1d, cha... LLEVQVRESLAKSSQVAIEALSAMPTVRSFANEEGEAQKFREKLQEIKTLNQKEAVAYAV + +target GQVLFSLAGQVALIGFAGMAVWLTVRGQLGVPEAIALIVVLVRYLEPFAAIADLAPALET +pdb_id=5u1d, cha... NSWTTSISGMLLKVGILYIGGQLVTSGAVSSGNLVTFVLYQMQFTQAVEVLLSIYPRVQK + +target TRATLNRIQAVLDAPTLPAGRRR-L-DRTGAAPSIEFDDVRFSYGD---EVVLDGVSFTL +pdb_id=5u1d, cha... AVGSSEKIFEYLDR-------GLLTPLHLE-G-LVQFQDVSFAYPNRPDVLVLQGLTFTL + +target RPGNTTAIVGPSGSGKTTILSLIAGLQQPASGRVLLDGVDVTTLDPEARRAAVSVVFQHP +pdb_id=5u1d, cha... RPGEVTALVGPNGSGKSTVAALLQNLYQPTGGQLLLDGKPLPQYEHRYLHRQVAAVGQEP + +target YLFDGTLRDNVLVGDP-EADPDDVTAAMRLARVDELLDRLPDGDATVVGEGGTALSGGER +pdb_id=5u1d, cha... QVFGRSLQENIAYGLTQKPTMEEITAAAVKSGAHSFISGLPQGYDTEVDEAGSQLSGGQR + +target QRVSIARALLKPAPVLLVDEATSALDNANEAAVVDALTADP--RPRTRVIVAHRLASIRH +pdb_id=5u1d, cha... QAVALARALIRKPCVLILDDATSALDANSQLQVEQLLYESPERYSRSVLLITQHLSLVEQ + +target ADRVLFVEAGRVVEDGAIDELLAAGGRFAQFWAQQQAASEWAIGSTARALEVLFQ +pdb_id=5u1d, cha... ADHILFLEGGAIREGGTHQQLMEKKGCYWAMVQA--------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 11). +Initialized default backbone scoring for modelling. +Closed: A.ASP343-()-A.GLU344 by relaxing A.TYR341-(GDE)-A.VAL345 +Closed: A.PRO430-()-A.GLU431 by relaxing A.ASP429-(PE)-A.ALA432 +Trying to merge 9 gap(s) with distance 0. +Merged gap A.ARG322-()-A.LEU323 and A.LEU323-()-A.ASP324 into A.ARG322-(L)-A.ASP324 +Merged gap A.GLY327-(A)-A.ALA329 and A.ALA329-(P)-A.SER331 into A.GLY327-(AAP)-A.SER331 +Trying to fill 7 gap(s) by database. +Resolved A.PRO10-(A)-A.GLU12 by filling A.PRO10-(AEKR)-A.GLY15 (103 candidates, BB_DB) +Resolved A.ASP48-()-A.THR49 by filling A.LEU45-(FSDT)-A.PRO50 (78 candidates, BB_DB) +Resolved A.PHE151-(VS)-A.VAL154 by filling A.ALA148-(LLFVS)-A.VAL154 (121 candidates, BB_DB) +Resolved A.ALA313-(PTLPAGR)-A.ARG321 by filling A.ALA313-(PTLPAGR)-A.ARG321 (562 candidates, BB_DB) +Failed at loop insertion (A.ARG322-(L)-A.ASP324), only 4 candidates +Resolved A.GLY327-(AAP)-A.SER331 by filling A.ARG325-(TGAAP)-A.SER331 (126 candidates, BB_DB) +Resolved A.PRO514-()-A.ARG515 by filling A.PRO514-(RPR)-A.THR518 (78 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Resolved A.ARG322-(L)-A.ASP324 by filling A.ARG322-(LDRT)-A.GLY327 (105 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.2741e+21) +Perform energy minimization (iteration 2, energy: 13317.7) +No more stereo-chemical problems -> final energy: 7680 + + +Build model with the following alignment: +target MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDG +pdb_id=5b7e, cha... -----------------------------------RA-VFA--AERPTLPIPDLLTTDAR + +target QRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWH +pdb_id=5b7e, cha... NRIQLTIGAGQSTF-GGKTATTWGYN-GNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWH + +target GFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIII +pdb_id=5b7e, cha... GLEVPGEVDGGPQGIIPPGGKRS-VTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVI + +target EDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNP---MGHMGFWGDTILVNLTP +pdb_id=5b7e, cha... EDDEILKL--MLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAI + +target NPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAP +pdb_id=5b7e, cha... YPQHAAPRGWLRLRLLNGCNARSLNFATS---DNRPLYVIASDGGLLPEPVKVSELPVLM + +target GERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMAD +pdb_id=5b7e, cha... GERFEVLVEVND---NKPFDLVTLPVSQMGMA------------------------IAPF + +target NSEFEVMEFRVTKDSAYDKSIPQRLSEVTP---INTDGAQVQRITLGM------------ +pdb_id=5b7e, cha... DKPHPVMRIQPIAI-SASGALPDTLSSLPALPSLEGLTVRKLQLSMDPMLDMMGMQMLME + +target ----------R--------------------R----MVFTINGETWEDGYANPQDINNPK +pdb_id=5b7e, cha... KYGDQAMAG------------------------DFHHANKINGQAFD--------MNKPM + +target VLFEQNNGDVVIIEYVNNT-GMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPME +pdb_id=5b7e, cha... FA--AAKGQYERWVISGVGDMMLHPFHIHGTQFRILSENGKPPAAHRAGWKDTVKVE-GN + +target TVRIAVDM----SHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA +pdb_id=5b7e, cha... VSEVLVKFNHDAPKEH----AYMAHCHLLEHEDTGMMLGFTV-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 19). +Initialized default backbone scoring for modelling. +Trying to merge 19 gap(s) with distance 0. +Trying to fill 19 gap(s) by database. +Failed at loop insertion (A.SER37-(G)-A.GLN39), only 9 candidates +Resolved A.SER41-(GT)-A.LEU44 by filling A.GLN39-(GSGTL)-A.SER45 (76 candidates, BB_DB) +Resolved A.VAL74-(I)-A.PRO76 by filling A.GLU73-(VIPG)-A.LYS78 (67 candidates, BB_DB) +Failed at loop insertion (A.GLU86-(I)-A.ASP88), only 37 candidates +Resolved A.SER143-(Y)-A.PRO145 by filling A.GLU140-(TYSY)-A.PRO145 (81 candidates, BB_DB) +Resolved A.LEU188-(KQ)-A.ALA191 by filling A.LEU188-(KQALDL)-A.GLU195 (253 candidates, BB_DB) +Resolved A.PRO220-()-A.MET221 by filling A.VAL217-(YNPM)-A.GLY222 (104 candidates, BB_DB) +Resolved A.LEU266-(RGN)-A.GLN270 by filling A.LEU266-(RGNQR)-A.MET272 (78 candidates, BB_DB) +Resolved A.ASP309-(ASV)-A.ASN313 by filling A.ARG308-(DASVN)-A.ASP314 (56 candidates, BB_DB) +Failed at loop insertion (A.GLY329-(MIGMRMGMGMERGMGMGNGMNMDM)-A.GLY354), only 0 candidates +Resolved A.ASP371-(S)-A.ALA373 by filling A.THR369-(KDS)-A.ALA373 (41 candidates, BB_DB) +Resolved A.PRO387-()-A.ILE388 by filling A.VAL385-(TPINTD)-A.GLY392 (114 candidates, BB_DB) +Resolved A.MET402-(RR)-A.MET405 by filling A.MET402-(RRMV)-A.PHE407 (46 candidates, BB_DB) +Resolved A.GLU415-(DGYANPQD)-A.ILE424 by filling A.TRP414-(EDGYANPQDIN)-A.ASN426 (63 candidates, BB_DB) +Resolved A.LEU430-(FE)-A.GLN433 by filling A.LEU430-(FEQN)-A.ASN435 (52 candidates, BB_DB) +Resolved A.THR447-()-A.GLY448 by filling A.ASN445-(NT)-A.GLY448 (90 candidates, BB_DB) +Resolved A.ALA484-(P)-A.MET486 by filling A.VAL483-(APME)-A.THR488 (59 candidates, BB_DB) +Failed at loop insertion (A.MET495-()-A.SER496), only 0 candidates +Resolved A.TYR499-(NEHQ)-A.ILE504 by filling A.HIS497-(PYNEHQ)-A.ILE504 (53 candidates, BB_DB) +Trying to merge 4 gap(s) with distance 1. +Trying to fill 4 gap(s) by database. +Resolved A.SER37-(G)-A.GLN39 by filling A.SER37-(GQGS)-A.GLY42 (67 candidates, BB_DB) +Failed at loop insertion (A.GLU86-(I)-A.ASP88), only 37 candidates +Failed at loop insertion (A.GLY329-(MIGMRMGMGMERGMGMGNGMNMDM)-A.GLY354), only 0 candidates +Failed at loop insertion (A.MET495-()-A.SER496), only 0 candidates +Trying to merge 3 gap(s) with distance 2. +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.GLU86-(I)-A.ASP88), only 37 candidates +Failed at loop insertion (A.GLY329-(MIGMRMGMGMERGMGMGNGMNMDM)-A.GLY354), only 0 candidates +Failed at loop insertion (A.MET495-()-A.SER496), only 0 candidates +Trying to merge 3 gap(s) with distance 3. +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.GLU86-(I)-A.ASP88), only 37 candidates +Failed at loop insertion (A.GLY329-(MIGMRMGMGMERGMGMGNGMNMDM)-A.GLY354), only 0 candidates +Failed at loop insertion (A.MET495-()-A.SER496), only 0 candidates +Trying to fill 3 gap(s) by database. +Resolved A.GLU86-(I)-A.ASP88 by filling A.GLU86-(IDNEY)-A.ASN92 (49 candidates, BB_DB) +Failed at loop insertion (A.GLY329-(MIGMRMGMGMERGMGMGNGMNMDM)-A.GLY354), only 0 candidates +Resolved A.MET495-()-A.SER496 by filling A.MET495-(SHPYNEH)-A.GLN503 (73 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.GLY329-(MIGMRMGMGMERGMGMGNGMNMDM)-A.GLY354), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.GLY329-(MIGMRMGMGMERGMGMGNGMNMDM)-A.GLY354 by filling A.GLY329-(MIGMRMGMGMERGMGMGNGMNMDMG)-A.MET355 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.1368e+31) +Perform energy minimization (iteration 2, energy: 29376.5) +Perform energy minimization (iteration 3, energy: 18081.6) +Perform energy minimization (iteration 4, energy: 15063.4) +Perform energy minimization (iteration 5, energy: 13471.4) +Perform energy minimization (iteration 6, energy: 12127.5) +Perform energy minimization (iteration 7, energy: 11341.7) +Perform energy minimization (iteration 8, energy: 10803.4) +Perform energy minimization (iteration 9, energy: 10198.3) +Perform energy minimization (iteration 10, energy: 9816.04) +Perform energy minimization (iteration 11, energy: 9354.98) +Perform energy minimization (iteration 12, energy: 8878.75) +Stereo-chemical problem in sidechain of residue A.TYR505 + + +Build model with the following alignment: +target MGSSHHHHHHSSGLVPRGSHMTQTNLDFLLQTDPTISGMMQKELQRQREHLELIASENFT +pdb_id=1cj0, cha... ----------------------------LKDSDAEVYDIIKKESNRQRVGLELIASENFA + +target SPAVMATQGSVLTNKYAEGLPKKRYYGGCEFIDEIEQVAIDRAKELFGAAS----ANVQP +pdb_id=1cj0, cha... SRAVLEALGSCLNNKYSEGYPGQRYYGGTEHIDELETLCQKRALQAYGLDPQCWGVNVQP + +target HSGAQANFAVFLTLLKPGDKIMGMDLSHGGHLTHG-----SPANVSGKWFEAVHYGVSQE +pdb_id=1cj0, cha... YSGSPANFAVYTALVEPHGRIMGLDLPDGGHLTHGFMTDKKKISATSIFFESMAYKVNPD + +target TEQLDYDHILEVARQERPKLIICGYSAYPRIINFEKFRAIADEVGAYLLADIAHIAGLVA +pdb_id=1cj0, cha... TGYIDYDRLEENARLFHPKLIIAGTSCYSRNLDYGRLRKIADENGAYLMADMAHISGLVV + +target SGHHPNPVPHCDVVTTTTHKTLRGPRGGLILTRDP--------------ELGKKFNKSVF +pdb_id=1cj0, cha... AGVVPSPFEHCHVVTTTTHKTLRGCRAGMIFYRRGVRSVD------ILYNLESLINSAVF + +target PGTQGGPLEHVIAGKAVAFGEALKPEFKAYSGQVIANAQAMAQQLQNRGFKIVSGGTDNH +pdb_id=1cj0, cha... PGLQGGPHNHAIAGVAVALKQAMTPEFKEYQRQVVANCRALSAALVELGYKIVTGGSDNH + +target LMLVDLRSVNLTGKQADQLVSDVNITANKNTVPFDPESPFVTSGLRLGSPAMTTRGLGTE +pdb_id=1cj0, cha... LILVDLRSKGTDGGRAEKVLEACSIACNKNTCPGDK-SALRPSGLRLGTPALTSRGLLEK + +target DFAEIANIIADRLQN---P-----E-------------D---EQVKQACVQRVAALCERF +pdb_id=1cj0, cha... DFQKVAHFIHRGIELTVQIQDDTGPRATLKEFKEKLAGDEKHQRAVRALRQEVESFAALF + +target PLYPHLNAPVPAMA +pdb_id=1cj0, cha... PLP-GLP------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 9). +Initialized default backbone scoring for modelling. +Closed: A.PRO266-()-A.GLU267 by relaxing A.ASP265-(PE)-A.LEU268 +Trying to merge 8 gap(s) with distance 0. +Merged gap A.ASN412-()-A.PRO413 and A.PRO413-()-A.GLU414 into A.ASN412-(P)-A.GLU414 +Merged gap A.ASN412-(P)-A.GLU414 and A.GLU414-()-A.ASP415 into A.ASN412-(PE)-A.ASP415 +Merged gap A.ASN412-(PE)-A.ASP415 and A.ASP415-()-A.GLU416 into A.ASN412-(PED)-A.GLU416 +Trying to fill 5 gap(s) by database. +Resolved A.SER111-()-A.ALA112 by filling A.GLU105-(LFGAAS)-A.ALA112 (80 candidates, BB_DB) +Resolved A.GLY151-()-A.SER152 by filling A.GLY151-(SPA)-A.ASN155 (42 candidates, BB_DB) +Resolved A.PRO373-(E)-A.SER375 by filling A.PHE371-(DPES)-A.PRO376 (63 candidates, BB_DB) +Resolved A.ASN412-(PED)-A.GLU416 by filling A.GLN411-(NPED)-A.GLU416 (54 candidates, BB_DB) +Resolved A.TYR436-(P)-A.HIS438 by filling A.TYR436-(PHL)-A.ASN440 (76 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.42141e+09) +No more stereo-chemical problems -> final energy: 19837.6 + + +Build model with the following alignment: +target MGSSHHHHHHSSGLVPRGSHMLPWELARFSIVKDEVLPHFATNEDLDLANEIISLFKAGK +pdb_id=1m0d, cha... ------------------------------------------------------------ + +target KLGEIDEEIEYLEKIYDHKLVRAFVKLLTRLCEFELDSPIPPIQIRRELFKYGPVLDEKE +pdb_id=1m0d, cha... ------------------------------------------------------------ + +target REDIIQKVSKKLGADIMRFVFSDLDEEKKIIKAPTISAEDLIRWYNLSLLQTLLFKAYKL +pdb_id=1m0d, cha... ------------------------------------------------------------ + +target TVYVSSNWKEIIRRAKWLGLMYFAYDKPLRFEFLGPATLVKLTEKYGRNLAVLLQFIISS +pdb_id=1m0d, cha... ------------------------------------------------------------ + +target QNWKIEAELVLGKKFKRVYKLKLANFKELKELVIDEKRFDSSVEEKFYKDFTNVIKGWKI +pdb_id=1m0d, cha... ----------------------------------------SGLEDKVSKQLESKGIKFEY + +target IREPEPLV--VDNRVFIPDFLVEKGNLKVYVEIVGFWTKEYIKEKLDKLKKVKYPILILL +pdb_id=1m0d, cha... EEWKVPYVIPASNHTYTPDFLLP-NG--IFVETKGLWESDD-RKKHLLIREQ-------- + +target NEELGKEKFNGMNVITYKRKIDISLVYKWLRELENKYLNEVKVDYTISGDIISLNEIASK +pdb_id=1m0d, cha... ------------------------------------------------------------ + +target LSLPVEVIRKNIKIFPGYIFLKNYYVSEKFLEKLRNENFDNKSLKELVSAYGDYIVEVLE +pdb_id=1m0d, cha... ------------------------------------------------------------ + +target FLGYKLKWQGISDAIVIKDKKVN +pdb_id=1m0d, cha... ----------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Trying to merge 4 gap(s) with distance 0. +Trying to fill 4 gap(s) by database. +Failed at loop insertion (A.VAL308-()-A.VAL309), only 0 candidates +Resolved A.GLU321-(K)-A.GLY323 by filling A.VAL320-(EKG)-A.ASN324 (65 candidates, BB_DB) +Resolved A.ASN324-(LK)-A.VAL327 by filling A.GLU321-(KGNLK)-A.VAL327 (121 candidates, BB_DB) +Resolved A.TYR339-(I)-A.LYS341 by filling A.THR336-(KEYI)-A.LYS341 (49 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.VAL308-()-A.VAL309), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.VAL308-()-A.VAL309), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.VAL308-()-A.VAL309), only 0 candidates +Trying to fill 1 gap(s) by database. +Resolved A.VAL308-()-A.VAL309 by filling A.LYS299-(IIREPEPLV)-A.VAL309 (55 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 18659.2) +No more stereo-chemical problems -> final energy: 7374.82 + + +Build model with the following alignment: +target EDVPQPPVSQFYIQGQVYCDTCRA-RFITELSEFIPGAGVRLQCKDGENGKITFTEVGYT +pdb_id=4z8w, cha... --------AKFHVEGEVYCNVCHSRNLINELSERMAGAQVQLDCKD-DSKKVIYSIGGET + +target RAEGLYSMLIERDHKNEFCEITLLSSSRKDCDEIP--IEGWVKPS-LKFMLNTVNG-TTR +pdb_id=4z8w, cha... DQDGVYRLPVVGYHED--CEIKLVKSSRPDCSEIPKLAKGTIQTSKVDLSKNTTITEKTR + +target TINPLGFFKKEALPKCPQVFNKLGMYPPNM +pdb_id=4z8w, cha... HVKPLSFRAKTDAPGC-------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 6). +Initialized default backbone scoring for modelling. +Closed: A.ALA24-()-A.ARG25 by relaxing A.CYS22-(RA)-A.ARG25 +Trying to merge 5 gap(s) with distance 0. +Trying to fill 5 gap(s) by database. +Resolved A.ASP45-(G)-A.GLU47 by filling A.ASP45-(GE)-A.ASN48 (50 candidates, BB_DB) +Resolved A.ASN75-(EF)-A.CYS78 by filling A.ASP72-(HKNEF)-A.CYS78 (137 candidates, BB_DB) +Resolved A.PRO94-()-A.ILE95 by filling A.PRO94-(IEGW)-A.VAL99 (46 candidates, BB_DB) +Resolved A.SER102-()-A.LEU103 by filling A.SER102-(LKFMLN)-A.THR109 (96 candidates, BB_DB) +Resolved A.GLY112-()-A.THR113 by filling A.LEU107-(NTVNG)-A.THR113 (40 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.60858e+13) +Perform energy minimization (iteration 2, energy: 6116.89) +No more stereo-chemical problems -> final energy: 4944.91 + + +Build model with the following alignment: +target MAHHHHHHMSEATDTPPVDENKLIAERREKLKALRGQGIAYPNDFRREDFAGRLQEEFAD +pdb_id=1lyl, cha... -------------------FNDELRNRREKLAALRQQGVAFPNDFRRDHTSDQLHEEFDA + +target AETWTAEALEGNGRQVKMAGRLMAKRIMGKASFAQIQDESGRIQLFLQGAVLGD-AYTA- +pdb_id=1lyl, cha... KD---NQELESLNIEVSVAGRMMTRRIMGKASFVTLQDVGGRIQLYVARDSLPEGVYNDQ + +target FKGWDVGDIIAVEGGLTRTKTGELSVKAESIRLLTKSLRPLPDKWHGLADVEQRYRQRYV +pdb_id=1lyl, cha... FKKWDLGDIIGARGTLFKTQTGELSIHCTELRLLTKALRPLP-------DQEVRYRQRYL + +target DLIVTPESRAVFIKRSKIIRAMRAWLDNRDFLEVETPMMHYIPGGAAAKPFTTHHNALDL +pdb_id=1lyl, cha... DLIANDKSRQTFVVRSKILAAIRQFMVARGFMEVETPMMQVIPGGASARPFITHHNALDL + +target DLYLRVAPELYLKRLTVGGLERVYEINRNFRNEGVSTRHNPEFTMMELYEAYATYNEIMD +pdb_id=1lyl, cha... DMYLRIAPELYLKRLVVGGFERVFEINRNFRNEGISVRHNPEFTMMELYMAYADYHDLIE + +target LTEGVIRDVAKAVNGGTEVEWDGAKIDLGPAFRRWRMDEAVRHHNPEISAADCTDRDALL +pdb_id=1lyl, cha... LTESLFRTLAQEVLGTTKVTYGEHVFDFGKPFEKLTMREAIKKYRPETDMADLDNFDAAK + +target RHCERLKIRVKPSYGWGKLLLEIFEATVEHTLIQPTFITDHPVEVSPLARANDNDPGYTD +pdb_id=1lyl, cha... ALAESIGITVEKSWGLGRIVTEIFDEVAEAHLIQPTFITEYPAEVSPLARRNDVNPEITD + +target RFELFVNGKELANGFSELNDPEDQAQRFQAQVAAKEGGDDEAMHYDADYIRALEYGMAPT +pdb_id=1lyl, cha... RFEFFIGGREIGNGFSELNDAEDQAERFQEQVNAKAAGDDEAMFYDEDYVTALEYGLPPT + +target GGLGIGVDRLVMLLTGSSSIRDVLLFPYMRPEQ +pdb_id=1lyl, cha... AGLGIGIDRMIMLFTNSHTIRDVILFPAMRP-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Closed: A.ALA118-()-A.PHE119 by relaxing A.ALA115-(YTA)-A.PHE119 +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.GLU62-(TWT)-A.ALA66 by filling A.ASP60-(AETWT)-A.ALA66 (103 candidates, BB_DB) +Resolved A.ASP114-()-A.ALA115 by filling A.GLY109-(AVLGD)-A.ALA115 (92 candidates, BB_DB) +Resolved A.PRO160-(DKWHGLA)-A.ASP168 by filling A.PRO160-(DKWHGLAD)-A.VAL169 (106 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.35004e+11) +No more stereo-chemical problems -> final energy: -5912.78 + + +Build model with the following alignment: +target GGHHHHHHELEYFTLQIRGRERFEEFREKNEALELKDAQAGTSCFN +pdb_id=2mw4, cha... -----------VYTLNIRGKRKFEKVKEYKEALDLLDYVQPDV--- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3302.29) +No more stereo-chemical problems -> final energy: -1134.5 + + +Build model with the following alignment: +target ANHKNFILMLIILFLMEFARGMYILSYINFLPTVTSIAVAITSLAFSIHFIADASTNFVI +pdb_id=6oom, cha... ---------------------DMIQPGMLAVVEQYQAGIDWVPTSMTAYLAGGMFLQWLL + +target GFLLKKFGTKIVLTTGFILAFTSLFLVIWFPASPFVIIFSAMMLGIAVSPIWVIMLSSVE +pdb_id=6oom, cha... GPLSDRIGRRPVMLAGVVWFIVTCLAIL-LAQNIEQFTLLRFLQGISLCFIGAVGYAAIQ + +target ----EDKRGKQMGYVYFSWLLGLLVGMVFMNLLIK-VHPTRFAFMMSLVVLIAWILY-YF +pdb_id=6oom, cha... ESFEEAVCIKITALMANVALIAPLLGPLVGAAWIHVLPWEGMFVLFAALAAISFFGLQRA + +target VDVKLTNYNTR-PV---KAQLRQIVDVTKRHLLLFPGILLQGAAIAALVPILPTYATKVI +pdb_id=6oom, cha... MPETATRIGEKLSLKELGRDYKLVLKNG-RFVAGALALGFVSLPLLAWTAQSPIIIITGE + +target NVSTIEYTVAIIIGGIGCAVSMLFLSKLIDNRSRNFMYGVILSGFILYMILIFTLSMI-- +pdb_id=6oom, cha... QLSSYEYGLLQVPIFGALIAGNLLLARLTSRRTVRSL---IIMGGWPIMIGLLVAAAATV + +target ---VNIHILWIIALAIGLMYGILLPAWNTFMARFIKSDEQEETWGVFNSIQGFGSMIGPL +pdb_id=6oom, cha... ISSHAYLWMTAGLSIYAFGIGLANAGLVRLTL-FASDMSKGTVSAAMEMLQMLIFTVGIE + +target FGGLITQFTNNLNNTFYFSALIFLVLAVFYGSY +pdb_id=6oom, cha... ISKHAWLNGGN-GLFNLFNLVN----------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 11). +Initialized default backbone scoring for modelling. +Closed: A.TYR172-()-A.TYR173 by relaxing A.LEU171-(YY)-A.PHE174 +Closed: A.ILE288-()-A.VAL289 by relaxing A.ILE288-(VN)-A.ILE291 +Trying to merge 9 gap(s) with distance 0. +Trying to fill 9 gap(s) by database. +Resolved A.ILE88-(W)-A.PHE90 by filling A.ILE88-(WFPAS)-A.PRO94 (60 candidates, BB_DB) +Resolved A.GLU120-()-A.GLU121 by filling A.VAL119-(EEDK)-A.ARG124 (49 candidates, BB_DB) +Resolved A.LYS151-()-A.VAL152 by filling A.LEU149-(IKV)-A.HIS153 (43 candidates, BB_DB) +Resolved A.ARG185-()-A.PRO186 by filling A.ASN181-(YNTR)-A.PRO186 (89 candidates, BB_DB) +Resolved A.VAL187-()-A.LYS188 by filling A.ASN181-(YNTRPV)-A.LYS188 (128 candidates, BB_DB) +Resolved A.THR198-(K)-A.ARG200 by filling A.ASP196-(VTKR)-A.HIS201 (75 candidates, BB_DB) +Resolved A.MET267-(YGV)-A.ILE271 by filling A.MET267-(YGVILS)-A.GLY274 (51 candidates, BB_DB) +Resolved A.ALA317-(R)-A.PHE319 by filling A.ALA317-(RFIKS)-A.ASP323 (42 candidates, BB_DB) +Resolved A.ASN356-(L)-A.ASN358 by filling A.PHE353-(TNNL)-A.ASN358 (62 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.37568e+21) +Perform energy minimization (iteration 2, energy: 41731.8) +Perform energy minimization (iteration 3, energy: 35473) +No more stereo-chemical problems -> final energy: 33661.7 + + +Build model with the following alignment: +target MKKYHISMINIPAYGHVNPTLALVEKLCEKGHRVTYATTEEFAPAVQQAGGEALIYHTSL +pdb_id=3ia7, cha... -RQRHILFANVQGHGHVYPSLGLVSELARRGHRITYVTTPLFADEVKAAGAEVVLYKSEF + +target NIDPKQIREMMEKNDA-P-LSLLKESLSILPQLEELYKDDQPDLIIYDFVAL-AGKLFAE +pdb_id=3ia7, cha... DTFHVPEVVKQEDAETQLHLVYVRENVAILRAAEEALGDNPPDLVVYDVFPFIAGRLLAA + +target KLNVPVIKLCSSYAQNESFQLGN--EDM----LKKIRE-AEAEFKAYLEQEKLPAVSFEQ +pdb_id=3ia7, cha... RWDRPAVRLTGGFAANEHYSLFKELWKSNGQRHPADVEAVHSVLVDLLGKYGVDTPVKEY + +target LAVPEALNIVFMPKSFQIQHETFDDRFCFVGPSLGERKEKESLLIDKDDRPLMLISLGTA +pdb_id=3ia7, cha... WDEIEGLTIVFLPKSFQPFAETFDERFAFVGPTLTG----PGWQPPRPDAPVLLVSLGNQ + +target FNAWPEFYKMCIKAFRDSSWQVIMSVGKTIDPESLEDIPANFTIRQSVPQLEVLEKADLF +pdb_id=3ia7, cha... FNEHPEFFRACAQAFADTPWHVVMAIGGFLDPAVLGPLPPNVEAHQWIPFHSVLAHARAC + +target ISHGGMNSTMEAMNAGVPLVVIPQ-MYEQELTANRVDELGLGVYLPKEEVTVSSLQEAVQ +pdb_id=3ia7, cha... LTHGTTGAVLEAFAAGVPLVLVPHFATEAAPSAERVIELGLGSVLRPDQLEPASIREAVE + +target AVSSDQELLSRVKNMQKDVKEAGGAERAAAEIEAFMKKSAVPQ +pdb_id=3ia7, cha... RLAADSAVRERVRRMQRDILSSGGPARAADEVEAYLGR----- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 8). +Initialized default backbone scoring for modelling. +Closed: A.GLU149-()-A.ALA150 by relaxing A.ILE147-(REA)-A.GLU151 +Trying to merge 7 gap(s) with distance 0. +Merged gap A.ALA76-()-A.PRO77 and A.PRO77-()-A.LEU78 into A.ALA76-(P)-A.LEU78 +Trying to fill 6 gap(s) by database. +Resolved A.ALA76-(P)-A.LEU78 by filling A.ASN74-(DAP)-A.LEU78 (43 candidates, BB_DB) +Resolved A.LEU110-()-A.ALA111 by filling A.ASP106-(FVAL)-A.ALA111 (58 candidates, BB_DB) +Resolved A.ASN140-()-A.GLU141 by filling A.GLY139-(NED)-A.MET143 (52 candidates, BB_DB) +Resolved A.MET143-()-A.LEU144 by filling A.GLY139-(NEDML)-A.LYS145 (116 candidates, BB_DB) +Resolved A.GLU206-(RKEK)-A.GLU211 by filling A.GLU206-(RKEK)-A.GLU211 (122 candidates, BB_DB) +Resolved A.GLN314-()-A.MET315 by filling A.ILE312-(PQM)-A.TYR316 (61 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.28294e+11) +Perform energy minimization (iteration 2, energy: 30724.3) +No more stereo-chemical problems -> final energy: 27792.6 + + +Build model with the following alignment: +target NAKGNYCKRTPLYIDFKEIGWDSWIIAPPGYEAYECRGVCNYPLAEHLTPTKHAIIQALV +pdb_id=6oml, cha... ---KSSCKRHPLYVDFSDVGWNDWIVAPPGYHAFYCDGECSFPLNAHMNATNHAIVQTLV + +target HLKNSQKASKACCVPTKLEPISILYLDK-GVVTYKFKYEGMAVSECGCR +pdb_id=6oml, cha... HLMNPEYVPKPCCAPTELSAISMLYLDENEKVVLK-NYQDMVVEGCGCR + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Closed: A.LYS88-()-A.GLY89 by relaxing A.LEU86-(DK)-A.GLY89 +Trying to fill 1 gap(s) by database. +Resolved A.LYS94-(F)-A.LYS96 by filling A.VAL91-(TYKF)-A.LYS96 (202 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.3737e+21) +Perform energy minimization (iteration 2, energy: 11070.8) +No more stereo-chemical problems -> final energy: 10159.4 + + +Build model with the following alignment: +target GSRSFSLGEVSDMAAVEAAELEMTRQVLHAGARQDDAEPGVSGASAHWGQRALQGAQAVA +pdb_id=4pww, cha... ----------DDLEALLKAAIEMIKQALKFGAT--------------------------- + +target AAQRLVHAIALMTQFGRAGS +pdb_id=4pww, cha... -------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2744.06) +No more stereo-chemical problems -> final energy: 61.335 + + +Build model with the following alignment: +target MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSEFMTVPHIPRGPVMADIAAFRLTEEE +pdb_id=1tr9, cha... --------------------------------------------GPLWLDVAGYELSAED + +target KQRLLDPAIGGIILFRRNFQNIEQLKTLTAEIKALRTPELIIAVDHEGGRVQRFIEGFTR +pdb_id=1tr9, cha... REILQHPTVGGVILFGRNYHDNQQLLALNKAIRQAAKRPILIGVDQEGGRVQRFREGFSR + +target LPAMNVLGQIWD-KDGASAAETAAGQVGRVLATELSACGIDLSFTPVLDLDWGNCAVIGN +pdb_id=1tr9, cha... IPPAQYYARAENGVE-------LAEQGGWLMAAELIAHDVDLSFAPVLDMG-FACKAIGN + +target RSFHRNPEAVARLALALQKGLAKGGMKSCGKHFPGHGFVEGDSHLVLPEDGRSLDELEAA +pdb_id=1tr9, cha... RAFGEDVQTVLKHSSAFLRGMKAVGMATTGKHFPGHGAVIADSHLETPYDER--ETI-AQ + +target DLAPFRIMSREG-MAAVMPAHVVYPQVDTKPAGFSEIWLKQILRRDIGFKGVIFSDDLTM +pdb_id=1tr9, cha... DMAIFRAQIEAGVLDAMMPAHVVYPHYDAQPASGSSYWLKQVLREELGFKGIVFSDDLSM + +target EGACGAGGIKERARISFEAGCDIVLVCNRPDLVDELRDGFTIPDNQDLAGRWQYMENSLG +pdb_id=1tr9, cha... EGAAVMGGPVERSHQALVAGCDMILICNKREAAVEVLDNLPI---MEVP-QAEALLKKQQ + +target HEAVQAVMQTMGFQAAQAFVAGLASPQDTAGGVKVGEAF +pdb_id=1tr9, cha... -FSYSELKRLERWQQASANMQRLIEQ------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 9). +Initialized default backbone scoring for modelling. +Closed: A.GLY251-()-A.MET252 by relaxing A.GLY251-(M)-A.ALA253 +Trying to merge 8 gap(s) with distance 0. +Trying to fill 8 gap(s) by database. +Resolved A.ASP132-()-A.LYS133 by filling A.GLN129-(IWDK)-A.ASP134 (72 candidates, BB_DB) +Resolved A.ASP134-(GASAAET)-A.ALA142 by filling A.TRP131-(DKDGASAAET)-A.ALA142 (46 candidates, BB_DB) +Resolved A.ASP170-(W)-A.GLY172 by filling A.ASP168-(LDW)-A.GLY172 (61 candidates, BB_DB) +Resolved A.ARG231-(SL)-A.ASP234 by filling A.ASP229-(GRSL)-A.ASP234 (60 candidates, BB_DB) +Resolved A.LEU236-(E)-A.ALA238 by filling A.ASP234-(ELE)-A.ALA238 (57 candidates, BB_DB) +Resolved A.ILE340-(PDN)-A.GLN344 by filling A.THR339-(IPDNQ)-A.ASP345 (53 candidates, BB_DB) +Resolved A.ALA347-(G)-A.ARG349 by filling A.ASN343-(QDLAG)-A.ARG349 (221 candidates, BB_DB) +Resolved A.GLY358-(H)-A.GLU360 by filling A.ASN355-(SLGH)-A.GLU360 (115 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.60623e+16) +No more stereo-chemical problems -> final energy: 10665.2 + + +Build model with the following alignment: +target METELKETARGTCPVAHGGQSSVGGCPVHRLAEDFDPFQDAYMADPAQFVRWAREQVPIF +pdb_id=6gii, cha... ---------------------------VHRLAEDFDPFQDAYMADPAQFVRWAREQVPIF + +target YAPKLNYWVVTRYDTIKQIFRDPVTFSPSNVLQSFAQPSAEVRQVLERYGYAFNRTLVNE +pdb_id=6gii, cha... YAPKLNYWVVTRYDTIKQIFRDPVTFSPSNVLQSFAQPSAEVRQVLERYGYAFNRTLVNE + +target DEPMHLERRRVLMEPFASEHLAEHEPMVRELVRRAVNRFIDTGRADLVDQMIWEVPFTVA +pdb_id=6gii, cha... DEPMHLERRRVLMEPFASEHLAEHEPMVRELVRRAVNRFIDTGRADLVDQMIWEVPFTVA + +target LHFLGVDDDDREKMRRFAIAHTVNAFGRPSPEEQLAVAETVGQFWQFCGEVLEKMRRTAD +pdb_id=6gii, cha... LHFLGVDDDDREKMRRFAIAHTVNAFGRPSPEEQLAVAETVGQFWQFCGEVLEKMRRTAD + +target GPGWMRYSIRQQKLYPDVVTDSYLHSMMQAIIVAAHETTVFATTNALKTLLEHETVWREI +pdb_id=6gii, cha... GPGWMRYSIRQQKLYPDVVTDSYLHSMMQAIIVAAHETTVFATTNALKTLLEHETVWREI + +target CADPSLIPAAAEECLRYNGPVAGWRRRTTREVEVEGVRLPVGANILMVVASANHDSAHFD +pdb_id=6gii, cha... CADPSLIPAAAEECLRYNGPVAGWRRRTTREVEVEGVRLPVGANILMVVASANHDSAHFD + +target DPEFFDIGRSNASEHLNFGYGAHQCLGRNLGRMEMQIMIEELSRRLPHMRLAEQRFDYLH +pdb_id=6gii, cha... DPEFFDIGRSNASEHLNFGYGAHQCLGRNLGRMEMQIMIEELSRRLPHMRLAEQRFDYLH + +target NVSFRAPRHLWVEWDPAQNPERRDPDILRLRQPVRIGPPRAKDVVRTMEVAAVERPSEDI +pdb_id=6gii, cha... NVSFRAPRHLWVEWDPAQNPERR------------------------------------- + +target VVLHLTRPDRRPLPRWSPGAHIDIECGEPDRSRQYSLCSDPENRDAWRVAVQRDPASRGG +pdb_id=6gii, cha... ------------------------------------------------------------ + +target SRWIHEEVRPGMLLRVRGPRNSFRLDEHAPRYLFLAGGIGITPIMTMAARAKELGTDYEL +pdb_id=6gii, cha... ------------------------------------------------------------ + +target HYSVRSRTSLIFVDELRQIHGDRLHVYVSEEGVRNDLAALIRRASAGTQIYACGPQRMLD +pdb_id=6gii, cha... ------------------------------------------------------------ + +target TLERLIENRPEVTLRVEHFFGEPSHLDPAKERPFQVVLRNSGLTVEVPADKTLLEVLRAY +pdb_id=6gii, cha... ------------------------------------------------------------ + +target NIEVQSDCEEGLCGTCEVSVVEGEVDHRDSVLTRAERRENRRMMCCCSRAKTERLVLDL +pdb_id=6gii, cha... ----------------------------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 35393.9) +No more stereo-chemical problems -> final energy: -18056.7 + + +Build model with the following alignment: +target VSQNQIDDALNGLTTVKVQFDEGIAWVSLNRPDKRNAMSPTLNREMLQVLEALEFDDRCG +pdb_id=2vsu, cha... ---------EGRWKTVKVEIEDGIAFVILNRPEKRNAMSPTLNREMIDVLETLEQDPAAG + +target VVVLTGEGDSFSAGMDLKEYFRETDNAPALIKAQIRRAAGAWQWRKLRFYAKPTIAMVNG +pdb_id=2vsu, cha... VLVLTGAGEAWTAGMDLKEYFREV--GPEILQEKIRREASQWQWKLLRMYAKPTIAMVNG + +target WCFGGAFTPLIACDLAVAADEATFGLSEINWGIIPAGNVTKAVSQVCGERAALYYIMSGE +pdb_id=2vsu, cha... WCFGGGFAPLVACDLAICADEATFGLSEINYGIPPGNLVSKAMADTVGHRQSLYYIMTGK + +target PFGGQKAREIGLVNESVPLAALRERTRELAKTLLGKNPTVLRQAKHALRRVEPMDWDLSE +pdb_id=2vsu, cha... TFGGQKAAEMGLVNESVPLAQLREVTIELARNLLEKNPVVLRAAKHGFKRCRELTWEQNE + +target EYLAAKAEQTAAIDPEKGRTKGMKQFLDDKTIRPGLEGYRRGE +pdb_id=2vsu, cha... DYLYAKLDQSRLLD----------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.THR84-(DN)-A.ALA87 by filling A.THR84-(DNA)-A.PRO88 (70 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.42106e+09) +Perform energy minimization (iteration 2, energy: 4435.81) +No more stereo-chemical problems -> final energy: 2976.92 + + +Build model with the following alignment: +target MGSSHHHHHHSSGLVPRGSHMQEQTAKEDVADSATSVGAIVSIEKAEKNFVITYASGKKA +pdb_id=6jr6, cha... ---------------------------------LGNCTAYS-VKGNKV--VFSCANNSKI + +target QISILNDHLFRYHLDPTGKFEE-YPTPNDPKHVAKITAKTMADYGTQAFEQTNVTDSGNQ +pdb_id=6jr6, cha... MLQLCSGEVVKIWASADGNFVRNNES------FA------VIEEDLGWKGNVTVKEEPST + +target FILENNGLKIIFEKESALMKVLDKKKNQVILEETAPLSFK--NDKATQTLKQSSQENYFG +pdb_id=6jr6, cha... YEIFTEQLRIRVNKAPFQLQIFDK-YQKLLFSDYAEKGFVNDNGKIRTNKVLRNDEQFFG + +target GGTQNGRFTHKGTAIQIVNTNNWVD----GGVASPNPFYWSTAGYGVVRNTWKPGNYDFG +pdb_id=6jr6, cha... LGEKSGNLNRRGSAYKMWNSDQPCYGVNEDPLYKSIPFFMSSYRYGIFFDNTYKTEFKFG + +target SHDPQTTTTTHEGTDFDAFYFFNDSSAGILKDYYELTGKPALMPEYGFYEAHLNAYNRDY +pdb_id=6jr6, cha... SESNDYYSFEAPAGQMVYYFMFGNDYKEIIQNYIALTGKPIMPPKWALG--F----SQCR + +target WVKVAEGTAGAVKFEDGNFYKEYQPGDLGNLNGTLESLNGEKENYQFSARAVIDRYKKND +pdb_id=6jr6, cha... GD-----------------YTR-------------ED----------QAREIAAEFRKRK + +target MPLGWFLPNDGYGAGYGQTDSLDGDVQNLKEFTDYAQANGVEVGLWTQSNLH-------- +pdb_id=6jr6, cha... IPCDIIYQDIGWTEGLQDFDWRKNNYNNPKGMVKDLSDMGFKMIVSQDPVISQANQQQWK + +target ------------------------PADPKNPK---KGERDIA----KEVSVAGVKALKTD +pdb_id=6jr6, cha... EADALGHLVKDVRTGKSYDMPWPWGGNCGVVDFTKPEVADWWGSYQQKPLNDGVRGFWTD + +target VAWVG-------YGYS--------------FGLNGVEDAANVFVKETDGAVRPMIVSLDG +pdb_id=6jr6, cha... MGEPAWSNEDAVDRLNMKHHLGMHNEIHNVYGFTWDKVVTEQFYKHNPN-KRIFQMTRAA + +target WAGTQRHAGIWTGDQ------TGGQWEYIRFHIPTYIGTSLSGQPNVGSDMDGIFGG--- +pdb_id=6jr6, cha... YAGLQRYTFGWSGDSGNGSNVL-DGWKQMANQIPVGLSAGMGLIPFWTCDISGYCGDIKD + +target --KNKEVNIRDFQWKTFTPVQLNMDGWGSNPKTPFAFDQEATDLNRAYLKLKSMMMPYNY +pdb_id=6jr6, cha... YDAMAELYVRWLQFGVFTPLSRAHHEGGN-AVEPWKFGTEAENISRKSIELKYKLFPYLY + +target SIAKESV-DGLPMVRAMALEFPNEGTAYTKDSQYQYMWGPNLLVAPIYNGNQDEAGNSIR +pdb_id=6jr6, cha... TYAREAHDTGLPIMRALLLEYPNDKETFKL--NGQFLVGKELLVAPVVEQGA-----V-T + +target DGIYLPDEKQVWVDLFTGEK-YQGGRVLNGVKTPLWKVPVFVKDGSIIPMTNPNNNPKEI +pdb_id=6jr6, cha... KDVYLPEGE--WIDFNNCKTKYKGEQWI-TVDAPLNTIPVFVKKGSIIPQMPVMQYIDEK + +target QRDQRSFLIYP---NGATSFNMYEDDGISTSYEAGQSATTKINSQGPKSNEKGDLTVTIE +pdb_id=6jr6, cha... KVYPVTFDIFPGNLNKETSFTFYEDDGESRDYERDVFCKTKITSKASN----EEIKITVG + +target P-TKGSYKDFVDERSTTLDLLASEAPESVTAMVGGTEVTLK-Q-AANKEEFLAGT-NLYY +pdb_id=6jr6, cha... EREYKGYS-PAGPRNFILKIHASNKPKDVF--AGGEKLKNVKPHVLEKNIEADFTKINWS + +target FDKEFQVNQYLSEASGEKLNQSALSVKLAKQSVTAKDVQITVKGFINKGTVDGGNTTVDD +pdb_id=6jr6, cha... WNEAENVI---------------------------------------------------- + +target QLTIPANIAINEEKTTPSSLTLQWDQVTEATSYEVERDGTVFGNIQTNTATFDGFSFLSE +pdb_id=6jr6, cha... ------------------------------------------------------------ + +target HTFRVRAVGKNGVSEWSEPIKGKTQDDPYK +pdb_id=6jr6, cha... ------------------------------ + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 38). +Initialized default backbone scoring for modelling. +Closed: A.GLU82-()-A.TYR83 by relaxing A.GLU81-(EY)-A.PRO84 +Closed: A.GLY439-()-A.TYR440 by relaxing A.VAL438-(GY)-A.GLY441 +Closed: A.VAL589-()-A.ASP590 by relaxing A.SER588-(VDG)-A.LEU592 +Closed: A.PRO758-()-A.THR759 by relaxing A.ILE756-(EP)-A.THR759 +Closed: A.LYS797-()-A.GLN798 by relaxing A.LYS797-(QA)-A.ALA800 +Trying to merge 32 gap(s) with distance 0. +Merged gap A.TYR282-(EA)-A.HIS285 and A.HIS285-(LNAY)-A.ASN290 into A.TYR282-(EAHLNAY)-A.ASN290 +Merged gap A.GLN488-()-A.THR489 and A.THR489-(G)-A.GLY491 into A.GLN488-(TG)-A.GLY491 +Merged gap A.GLN633-(DEAGN)-A.SER639 and A.SER639-(I)-A.ARG641 into A.GLN633-(DEAGNSI)-A.ARG641 +Trying to fill 29 gap(s) by database. +Resolved A.VAL41-(S)-A.ILE43 by filling A.VAL41-(SIEK)-A.ALA46 (181 candidates, BB_DB) +Resolved A.LYS48-(NF)-A.VAL51 by filling A.GLU44-(KAEKNF)-A.VAL51 (42 candidates, BB_DB) +Resolved A.THR85-(PNDPKH)-A.VAL92 by filling A.GLU82-(YPTPNDPKH)-A.VAL92 (97 candidates, BB_DB) +Resolved A.ALA93-(KITAKT)-A.MET100 by filling A.ALA93-(KITAKTMAD)-A.TYR103 (94 candidates, BB_DB) +Resolved A.LYS143-(K)-A.LYS145 by filling A.ASP142-(KKKN)-A.GLN147 (93 candidates, BB_DB) +Resolved A.LYS159-()-A.ASN160 by filling A.LYS159-(NDK)-A.ALA163 (61 candidates, BB_DB) +Resolved A.ASP202-()-A.GLY203 by filling A.ASN198-(NWVD)-A.GLY203 (127 candidates, BB_DB) +Failed at loop insertion (A.TYR282-(EAHLNAY)-A.ASN290), only 10 candidates +Failed at loop insertion (A.VAL295-(KVAEGTAGAVKFEDGNF)-A.TYR313), only 0 candidates +Failed at loop insertion (A.GLU315-(YQPGDLGNLNGTL)-A.GLU329), only 0 candidates +Failed at loop insertion (A.SER330-(LNGEKENYQF)-A.SER341), only 9 candidates +Resolved A.HIS405-()-A.PRO406 by filling A.HIS405-(PADP)-A.LYS410 (62 candidates, BB_DB) +Resolved A.LYS413-()-A.LYS414 by filling A.PRO412-(KKGE)-A.ARG417 (149 candidates, BB_DB) +Resolved A.ALA420-()-A.LYS421 by filling A.ARG417-(DIA)-A.LYS421 (212 candidates, BB_DB) +Resolved A.SER443-()-A.PHE444 by filling A.VAL438-(GYGYSF)-A.GLY445 (100 candidates, BB_DB) +Resolved A.GLY462-(A)-A.VAL464 by filling A.GLU459-(TDGA)-A.VAL464 (42 candidates, BB_DB) +Resolved A.GLN488-(TG)-A.GLY491 by filling A.GLN488-(TGGQ)-A.TRP493 (48 candidates, BB_DB) +Resolved A.GLY524-()-A.LYS525 by filling A.MET518-(DGIFGG)-A.LYS525 (50 candidates, BB_DB) +Resolved A.SER551-(N)-A.PRO553 by filling A.TRP549-(GSN)-A.PRO553 (50 candidates, BB_DB) +Resolved A.LYS611-(DS)-A.GLN614 by filling A.THR610-(KDSQ)-A.TYR615 (40 candidates, BB_DB) +Resolved A.GLN633-(DEAGNSI)-A.ARG641 by filling A.GLY631-(NQDEAGNSI)-A.ARG641 (92 candidates, BB_DB) +Resolved A.LYS650-(QV)-A.TRP653 by filling A.PRO647-(DEKQV)-A.TRP653 (41 candidates, BB_DB) +Resolved A.LYS661-()-A.TYR662 by filling A.LEU656-(FTGEK)-A.TYR662 (69 candidates, BB_DB) +Resolved A.LEU668-(N)-A.GLY670 by filling A.LEU668-(NGV)-A.LYS672 (59 candidates, BB_DB) +Failed at loop insertion (A.PRO711-()-A.ASN712), only 39 candidates +Resolved A.LYS745-(SNEK)-A.GLY750 by filling A.PRO744-(KSNEKG)-A.ASP751 (393 candidates, BB_DB) +Resolved A.LYS764-(D)-A.PHE766 by filling A.SER762-(YKDF)-A.VAL767 (53 candidates, BB_DB) +Resolved A.THR786-(AM)-A.VAL789 by filling A.GLU783-(SVTAM)-A.VAL789 (154 candidates, BB_DB) +Resolved A.THR809-()-A.ASN810 by filling A.LEU806-(AGTN)-A.LEU811 (52 candidates, BB_DB) +Trying to merge 5 gap(s) with distance 1. +Merged gap A.GLU315-(YQPGDLGNLNGTL)-A.GLU329 and A.SER330-(LNGEKENYQF)-A.SER341 into A.GLU315-(YQPGDLGNLNGTLESLNGEKENYQF)-A.SER341 +Trying to fill 4 gap(s) by database. +Failed at loop insertion (A.TYR282-(EAHLNAY)-A.ASN290), only 10 candidates +Failed at loop insertion (A.VAL295-(KVAEGTAGAVKFEDGNF)-A.TYR313), only 0 candidates +Failed at loop insertion (A.GLU315-(YQPGDLGNLNGTLESLNGEKENYQF)-A.SER341), only 0 candidates +Failed at loop insertion (A.PRO711-()-A.ASN712), only 39 candidates +Trying to merge 4 gap(s) with distance 2. +Merged gap A.VAL295-(KVAEGTAGAVKFEDGNF)-A.TYR313 and A.GLU315-(YQPGDLGNLNGTLESLNGEKENYQF)-A.SER341 into A.VAL295-(KVAEGTAGAVKFEDGNFYKEYQPGDLGNLNGTLESLNGEKENYQF)-A.SER341 +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.TYR282-(EAHLNAY)-A.ASN290), only 15 candidates +Failed at loop insertion (A.VAL295-(KVAEGTAGAVKFEDGNFYKEYQPGDLGNLNGTLESLNGEKENYQF)-A.SER341), only 0 candidates +Failed at loop insertion (A.PRO711-()-A.ASN712), only 39 candidates +Trying to merge 3 gap(s) with distance 3. +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.TYR282-(EAHLNAY)-A.ASN290), only 15 candidates +Failed at loop insertion (A.VAL295-(KVAEGTAGAVKFEDGNFYKEYQPGDLGNLNGTLESLNGEKENYQF)-A.SER341), only 0 candidates +Failed at loop insertion (A.PRO711-()-A.ASN712), only 39 candidates +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.TYR282-(EAHLNAY)-A.ASN290), only 15 candidates +Failed at loop insertion (A.VAL295-(KVAEGTAGAVKFEDGNFYKEYQPGDLGNLNGTLESLNGEKENYQF)-A.SER341), only 0 candidates +Resolved A.PRO711-()-A.ASN712 by filling A.PHE707-(LIYPNGA)-A.THR715 (44 candidates, BB_DB) +Trying to fill 2 gap(s) by database. +Resolved A.TYR282-(EAHLNAY)-A.ASN290 by filling A.TYR282-(EAHLNAYN)-A.ARG291 (89 candidates, BB_DB) +Failed at loop insertion (A.VAL295-(KVAEGTAGAVKFEDGNFYKEYQPGDLGNLNGTLESLNGEKENYQF)-A.SER341), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.VAL295-(KVAEGTAGAVKFEDGNFYKEYQPGDLGNLNGTLESLNGEKENYQF)-A.SER341 by filling A.TYR293-(WVKVAEGTAGAVKFEDGNFYKEYQPGDLGNLNGTLESLNGEKENYQF)-A.SER341 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.50559e+28) +Perform energy minimization (iteration 2, energy: 75923.1) +Perform energy minimization (iteration 3, energy: 61812.8) +Perform energy minimization (iteration 4, energy: 56877.1) +Perform energy minimization (iteration 5, energy: 53990) +Perform energy minimization (iteration 6, energy: 51467.3) +Perform energy minimization (iteration 7, energy: 49519.3) +No more stereo-chemical problems -> final energy: 48621.8 + + +Build model with the following alignment: +target GSHMGTE---------------DLKYSLERLREILERLEENPSEKQIVEAIRAIVENNAQ +pdb_id=5j0h, cha... ------KYELRRALEELEKALRELKKSLDELERSLEELEKNPSEDALVENNRLNVENNKI + +target IVEAIRAIVEILALIVENNRAIIEALEAIGGGTKILEEMKKQLKDLKRALERG +pdb_id=5j0h, cha... IVEVLRIIAEVLKI--------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 6060.43) +No more stereo-chemical problems -> final energy: -1383.99 + + +Build model with the following alignment: +target MTDALGIDKELNLKKKQRAPKVKLDDQRLLSEKGIPKLRKMA-PRLKFKGKGHEFSDTAR +pdb_id=6skl, cha... ---------------RKRRPQVKLTAEKLLSDKGLPYVLKNAHKRIRISSKKNSYDNLSN + +target LLSFYQEWLDDLFPKATFLDALAMVEKAGHKTT-VRNARLKWIDELRPKASFE +pdb_id=6skl, cha... IIQFYQLWAHELFPKAKFKDFMKICQTVGKTDPVLREYRVSLFRDE------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Closed: A.ALA42-()-A.PRO43 by relaxing A.MET41-(A)-A.PRO43 +Closed: A.THR92-()-A.VAL93 by relaxing A.THR91-(TVR)-A.ASN95 +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 86557.3) +No more stereo-chemical problems -> final energy: 2472.16 + + +Build model with the following alignment: +target MMNAQTT-KIALLLAASAVTMALTGCGGSDGNDGNPGEPGGEPAPAIQILNFTFDKSVIT +pdb_id=4lm8, cha... ---------------------------------------------SIQTLNLDITKVSYE + +target NGVPSVEFTVTNENDLPVVGLQKMRFA-AAQLIPQGATGAGNASQWQYFGDETCDVAATC +pdb_id=4lm8, cha... NGAPMVTVFATNEADMPVIGLANLEIKKALQLIPEGATGPGNSANWQGLGSSK------- + +target PGTFVDQKNGHYSYTFNMNLTANAKITYNDQLAQRVLIRAYNTPLPDGTQVPNSNAFVDF +pdb_id=4lm8, cha... --SYVDNKNGSYTFKFDA-FD--SNKVFNAQLTQRFNVVSAAGKLADGTTVPVAEMVEDF + +target TADTGAAPTYSRKIVATESCNTCHQDLANVKHGGAYSDVNYCATCHTAGKV----GVGKE +pdb_id=4lm8, cha... DGQ-GNAPQYTKNIVSHEVCASCHVEGEKIYHQ--ATEVETCISCHTQEFADGRGKPHVA + +target FNVLVHAKHKDLT-------------LGSLESCQSCHAANDAAPDWGNWSRIPTAATCGS +pdb_id=4lm8, cha... FSHLIHNVHNANKAWGKDNKIPTVAQNIVQDNCQVCHVESDMLTEAKNWSRIPTMEVCSS + +target CHSTVDFAAGKGHSQQLDNSNCIACHNSDWTAELHTGKTADKKAVIAQLGMQATLVGQT- +pdb_id=4lm8, cha... CHVDIDFAAGKGHSQQLDNSNCIACHNSDWTAELHTAKTTATKNLINQYGIETTSTINTE + +target DDTAVLTVSILDKDGNAIDAATVQDKIKRLETVTNVGPNFPIMGYNKSPGSGAAKIAKDL +pdb_id=4lm8, cha... TKAATISVQVVDANGTAVDLKTILPKVQRLEIITNVGPNNATLGYSGK-----DS--IFA + +target VKDGALQAGVTLVD-GKLV-FTTPALPFGTG--DTDTAFTFIGLEMCSTGTSLTACTV-- +pdb_id=4lm8, cha... IKNGALDPKATINDAGKLVYTTTKDLKLGQNGADSDTAFSFVGWSMCSSEGKFVDCADPA + +target --DSAT---TSMKAELAFGTKSGNAPSMRHVNSVNFSTCQGCHSDTFEIHK-GHHSGFVM +pdb_id=4lm8, cha... FDGVDVTKYTGMKADLAFATLSGKAPSTRHVDSVNMTACANCHTAEFEIHKGKQHAGFVM + +target TEQVSHAKDANGKAIVGVDGCVACHTPDGTYASGANKGAFEMKLHVIH--GEQGVIK-EC +pdb_id=4lm8, cha... TEQLSHTQDANGKAIVGLDACVTCHTPDGTY-SFANRGALELKLHKKHVEDAYGLIGGNC + +target TQCHNDFNLDAFKVKGALAT-----SAGKYTTPITATCTSCHAPES-----IGHGLENMG +pdb_id=4lm8, cha... ASCHSDFNLESFKKKGALNTAAAADKTGLYSTPITATCTTCHTVGSQYMVHTKETLESFG + +target AIVNGDYVQANQAAQSETCFYCHKPTPTDHTQVKM +pdb_id=4lm8, cha... AVVDGTKDDATSAAQSETCFYCHTPTVADHTKVK- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 22). +Initialized default backbone scoring for modelling. +Closed: A.THR340-()-A.ASP341 by relaxing A.GLN339-(TD)-A.ASP342 +Closed: A.ASP414-()-A.GLY415 by relaxing A.VAL413-(D)-A.GLY415 +Closed: A.LYS500-()-A.GLY501 by relaxing A.LYS500-(GH)-A.HIS503 +Trying to merge 19 gap(s) with distance 0. +Trying to fill 19 gap(s) by database. +Resolved A.ALA86-()-A.ALA87 by filling A.ARG84-(FAAA)-A.GLN89 (41 candidates, BB_DB) +Resolved A.THR111-(CDVAATCPG)-A.THR121 by filling A.ASP109-(ETCDVAATCPGT)-A.PHE122 (57 candidates, BB_DB) +Resolved A.MET136-(N)-A.LEU138 by filling A.PHE134-(NMN)-A.LEU138 (139 candidates, BB_DB) +Resolved A.THR139-(AN)-A.ALA142 by filling A.LEU138-(TANA)-A.LYS143 (123 candidates, BB_DB) +Resolved A.ASP181-(T)-A.GLY183 by filling A.THR179-(ADTG)-A.ALA184 (66 candidates, BB_DB) +Resolved A.GLY211-(GA)-A.TYR214 by filling A.VAL208-(KHGGA)-A.TYR214 (65 candidates, BB_DB) +Resolved A.VAL229-()-A.GLY230 by filling A.GLY227-(KVGV)-A.GLY232 (110 candidates, BB_DB) +Resolved A.THR247-()-A.LEU248 by filling A.LYS242-(HKDLT)-A.LEU248 (265 candidates, BB_DB) +Resolved A.SER388-(PGSGA)-A.ALA394 by filling A.GLY384-(YNKSPGSGA)-A.ALA394 (54 candidates, BB_DB) +Resolved A.LYS395-(IA)-A.LYS398 by filling A.GLY392-(AAKIA)-A.LYS398 (44 candidates, BB_DB) +Resolved A.VAL418-()-A.PHE419 by filling A.VAL418-(FTTPAL)-A.PRO425 (234 candidates, BB_DB) +Resolved A.GLY429-()-A.ASP430 by filling A.PHE426-(GTG)-A.ASP430 (40 candidates, BB_DB) +Resolved A.VAL454-()-A.ASP455 by filling A.ALA451-(CTVD)-A.SER456 (51 candidates, BB_DB) +Resolved A.THR458-()-A.THR459 by filling A.THR453-(VDSAT)-A.THR459 (40 candidates, BB_DB) +Resolved A.TYR539-(A)-A.SER541 by filling A.THR538-(YASG)-A.ALA543 (47 candidates, BB_DB) +Resolved A.HIS556-()-A.GLY557 by filling A.HIS556-(GEQG)-A.VAL561 (100 candidates, BB_DB) +Resolved A.LYS563-()-A.GLU564 by filling A.GLN559-(GVIK)-A.GLU564 (57 candidates, BB_DB) +Resolved A.THR585-()-A.SER586 by filling A.THR585-(SAG)-A.LYS589 (52 candidates, BB_DB) +Resolved A.SER606-()-A.ILE607 by filling A.ALA603-(PESI)-A.GLY608 (46 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.56938e+20) +Perform energy minimization (iteration 2, energy: 56734.5) +No more stereo-chemical problems -> final energy: 51647.9 + + +Build model with the following alignment: +target QVQLAETGGGLVQPGGARTLSCAASESISSFYFMGWYRQAPGKPRELVAEISNYGRTDYG +pdb_id=6mxt, cha... QVQLQESGGGLVQPGGSLRLSCAASGFAFSSYELRWYRQAPGKQHELVAGITTGGNTYYA + +target DSLKGRFTISRDNAANTVNLQMNNLAPEDTALYYCNARKWERSVLEDYWGQGTQVTVSS +pdb_id=6mxt, cha... DSVKGRFTISRDNAKNTVYLQMSNLRPEDTAVYACNANWD---LLSDYWGQGTQVTVS- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.TRP100-(ERS)-A.VAL104 by filling A.LYS99-(WERSV)-A.LEU105 (93 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 533235) +No more stereo-chemical problems -> final energy: 1127.82 + + +Build model with the following alignment: +target MDRAKLLLLLLLLLLPQAQAVGNLWVTVYYGVPVWKGATTTLFCASDAKAYETEVHNVWA +pdb_id=4r4h, cha... ------------------------------------EATTTLFCASDAKAYDTEVHNVWA + +target THACVPADPNPQEMVLENVTENFNMWKNDMVNQMQEDVISLWDQSLKPCVKLTGGSAITQ +pdb_id=4r4h, cha... THACVPTDPNPQEVVLGNVTENFNMWKNNMVDQMHEDIISLWDESLKPCVKLTGGSVITQ + +target ACPKVTFDPIPIHYCTPAGYAILKCNDKIFNGTGPCHNVSTVQCTHGIKPVVSTQLLLNG +pdb_id=4r4h, cha... ACPKVSFQPIPIHYCVPAGFAILKCNNKTFNGSGPCTNVSTVQCTHGIRPVVSTQLLLNG + +target SLAEGEIIIRSENLTNNVKTIIVHLNQSVEIVCTRPGNG--------------------G +pdb_id=4r4h, cha... SLAEEDIVIRSEDFTDNVKTIIVQLNESVVINCTRPN----------------------- + +target DIRQAHCNISEDKWNETLQRVSKKLAEHFQNKTIKFASSSGGDLEVTTHSFNCRGEFFYC +pdb_id=4r4h, cha... -IRQAHCNISRAKWNNTLQQIVIKLREKFRNKTIAFNQSSGGDPEIVMHSFNCGGEFFYC + +target NTSGLFNGAYTPNG-TK-SNSSSIITIPCRIKQIINMWQEVGRAMYAPPIKGNITCKSNI +pdb_id=4r4h, cha... NTAQLFNSTWNV---TNGTEGNDIITLQCRIKQIINMWQKVGKAMYAPPITGQIRCSSNI + +target TGLLLVRDGGTEPN-DTETFRPGGGDMRNNWRSELYKYKVVEIKPLGVAPTTTKR +pdb_id=4r4h, cha... TGLLLTRDGGNSTETETEIFRPGGGDMRDNWRSELYKYKV--------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Trying to merge 4 gap(s) with distance 0. +Trying to fill 4 gap(s) by database. +Resolved A.GLY217-(NGGD)-A.ILE222 by filling A.ARG215-(PGNGGD)-A.ILE222 (223 candidates, BB_DB) +Resolved A.PRO292-(NG)-A.THR295 by filling A.THR291-(PNGT)-A.LYS296 (74 candidates, BB_DB) +Resolved A.LYS296-()-A.SER297 by filling A.GLY294-(TKS)-A.ASN298 (87 candidates, BB_DB) +Resolved A.ASN352-()-A.ASP353 by filling A.GLY348-(TEPN)-A.ASP353 (87 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 85736.2) +No more stereo-chemical problems -> final energy: 19888 + + +Build model with the following alignment: +target CSVVVGENYSIKCDATKCTIEDKNRGIIKTVTGSRCEELAKAVQKAQ +pdb_id=6oe4, cha... --------IVSCYGKTKCTASNKNRGIIKTF-SNGC----------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.VAL31-(T)-A.GLY33 by filling A.THR30-(VTGS)-A.ARG35 (51 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 64296.7) +No more stereo-chemical problems -> final energy: 1321.46 + + +Build model with the following alignment: +target TPELALDWRQSAEEVIVKLRVGVGP-LQLEDVDAAFTDTDCVVRFAGGQ-QWGGVFYAEI +pdb_id=2cr0, cha... ----NYRWTQTLAELDLAVPFRVSFRLKGKDVVVDIQRRHLRVGLKGQPPVVDGELYNEV + +target KSSCAKVQTRKGSLLHLTLPKKVPMLTWPSLLVE +pdb_id=2cr0, cha... KVEESSWLIEDGKVVTVHLEKINKMEWWNRLVT- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Closed: A.GLN48-()-A.GLN49 by relaxing A.ALA45-(GGQ)-A.GLN49 +Trying to fill 1 gap(s) by database. +Resolved A.PRO25-()-A.LEU26 by filling A.GLY22-(VGPL)-A.GLN27 (58 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.86502e+24) +Perform energy minimization (iteration 2, energy: 7614.36) +No more stereo-chemical problems -> final energy: 6445.21 + + +Build model with the following alignment: +target MTVVPENFVPGLDGVVAFTTEIAEPDKDGGALRYRGVDIEDLVSQRVTFGDVWALLVDGN +pdb_id=4xgh, cha... ------TYDPGFMSTASCNSAITYIDGDKGELLYRGYPIDNLAQ-NADFLESCYLLLKGE + +target FGSGLPPAEPF----------------------PLPIHSGDVRVDVQAGLAMLAPIWGYA +pdb_id=4xgh, cha... ----LPNAAQKKEFVATVTKHTMVHEQMQFFFRGFRR-DAHPMAILVAAVGALSAFYHDS + +target -P--LLDIDDATARQQLARASVMALSYVAQSARGIYQPAVPQRIIDECSTVTARFMTRWQ +pdb_id=4xgh, cha... ----DPRHREVSAIRMIAKLPTL-VAMAYKYSIG-QPFVYPRNDL----SYSANFMRMMF + +target G------EPDPRHIEAIDAYWVSAAEHGMNASTFTARVIASTGADVAAALSGAIGAMSGP +pdb_id=4xgh, cha... ANPCEEYKVNDVLVRALDRILILHADHEQNASTSTVRLAGSSGANPFACIAAGIACLWGP + +target LHGGAPARVLPMLDEVERAGDARSVVKGILDR--GEKLMGFGHRVYRAEDPRARVLRAAA +pdb_id=4xgh, cha... --GGANEAALNMLEQIGTPDNIPEFIK---------------------YDPRAKLMRETC + +target ERL----G---APRYEVAVAVEQAALSELRERRPDRAIETNVEFWAAVVLDFARVPANMM +pdb_id=4xgh, cha... YEVLNELGLHDDPLFKLAMQLEK--------------LYPNVDFYSGIVQRALGIPTSMF + +target PAMFTCGRTAGWCAHILEQKRL--GKLVRPSAIYVGPGPRSPESVDGWERVLTTAGHHHH +pdb_id=4xgh, cha... TCIFAMARTVGWIAQWNEMIADPEQKIGRPRQLFIGETPRAAKPIDQ------------- + +target HH +pdb_id=4xgh, cha... -- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 15). +Initialized default backbone scoring for modelling. +Trying to merge 15 gap(s) with distance 0. +Merged gap A.LEU270-()-A.GLY271 and A.GLY271-()-A.ALA272 into A.LEU270-(G)-A.ALA272 +Trying to fill 14 gap(s) by database. +Resolved A.SER44-(Q)-A.ARG46 by filling A.SER44-(QRVT)-A.PHE49 (101 candidates, BB_DB) +Resolved A.ASN60-(FGSG)-A.LEU65 by filling A.GLY59-(NFGSGL)-A.PRO66 (87 candidates, BB_DB) +Failed at loop insertion (A.PHE71-()-A.PRO72), only 0 candidates +Resolved A.ILE75-(H)-A.SER77 by filling A.PRO74-(IHS)-A.GLY78 (44 candidates, BB_DB) +Resolved A.ALA98-(P)-A.LEU100 by filling A.TRP95-(GYAPL)-A.LEU101 (91 candidates, BB_DB) +Resolved A.MET118-(A)-A.LEU120 by filling A.MET118-(ALS)-A.TYR122 (46 candidates, BB_DB) +Resolved A.GLY129-(I)-A.TYR131 by filling A.ARG128-(GIYQ)-A.PRO133 (60 candidates, BB_DB) +Resolved A.ILE140-(DECS)-A.THR145 by filling A.GLN137-(RIIDECS)-A.THR145 (44 candidates, BB_DB) +Resolved A.GLY156-()-A.GLU157 by filling A.ARG153-(WQGEP)-A.ASP159 (110 candidates, BB_DB) +Resolved A.PRO209-(LH)-A.GLY212 by filling A.SER207-(GPLHG)-A.GLY213 (41 candidates, BB_DB) +Failed at loop insertion (A.LYS236-(GILDRGEKLMGFGHRVYRA)-A.GLU256), only 0 candidates +Resolved A.LEU270-(G)-A.ALA272 by filling A.LEU270-(GAPR)-A.TYR275 (94 candidates, BB_DB) +Failed at loop insertion (A.GLN283-(AALSELRERRPDRA)-A.ILE298), only 0 candidates +Resolved A.LEU342-()-A.GLY343 by filling A.ARG341-(LGKLV)-A.ARG347 (63 candidates, BB_DB) +Trying to merge 3 gap(s) with distance 1. +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.PHE71-()-A.PRO72), only 0 candidates +Failed at loop insertion (A.LYS236-(GILDRGEKLMGFGHRVYRA)-A.GLU256), only 0 candidates +Failed at loop insertion (A.GLN283-(AALSELRERRPDRA)-A.ILE298), only 0 candidates +Trying to merge 3 gap(s) with distance 2. +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.PHE71-()-A.PRO72), only 0 candidates +Failed at loop insertion (A.LYS236-(GILDRGEKLMGFGHRVYRA)-A.GLU256), only 0 candidates +Failed at loop insertion (A.GLN283-(AALSELRERRPDRA)-A.ILE298), only 0 candidates +Trying to merge 3 gap(s) with distance 3. +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.PHE71-()-A.PRO72), only 0 candidates +Failed at loop insertion (A.LYS236-(GILDRGEKLMGFGHRVYRA)-A.GLU256), only 0 candidates +Failed at loop insertion (A.GLN283-(AALSELRERRPDRA)-A.ILE298), only 0 candidates +Trying to fill 3 gap(s) by database. +Failed at loop insertion (A.PHE71-()-A.PRO72), only 0 candidates +Failed at loop insertion (A.LYS236-(GILDRGEKLMGFGHRVYRA)-A.GLU256), only 0 candidates +Failed at loop insertion (A.GLN283-(AALSELRERRPDRA)-A.ILE298), only 0 candidates +Trying to fill 3 gap(s) by database. +Resolved A.PHE71-()-A.PRO72 by filling A.PRO70-(FPLPIHSGDVR)-A.VAL82 (178 candidates, BB_DB) +Failed at loop insertion (A.LYS236-(GILDRGEKLMGFGHRVYRA)-A.GLU256), only 0 candidates +Failed at loop insertion (A.GLN283-(AALSELRERRPDRA)-A.ILE298), only 0 candidates +Trying to fill 2 gap(s) by Monte Carlo. +Resolved A.LYS236-(GILDRGEKLMGFGHRVYRA)-A.GLU256 by filling A.VAL235-(KGILDRGEKLMGFGHRVYRA)-A.GLU256 (6 candidates, BB) +Resolved A.GLN283-(AALSELRERRPDRA)-A.ILE298 by filling A.GLN283-(AALSELRERRPDRA)-A.ILE298 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.38414e+20) +Perform energy minimization (iteration 2, energy: 18688.4) +Perform energy minimization (iteration 3, energy: 7212.84) +Perform energy minimization (iteration 4, energy: 4531.17) +No more stereo-chemical problems -> final energy: 2974.54 + + +Build model with the following alignment: +target LAGVDSAGQVLPDSYPSAPAEQLPYFLLEPQDAYIVKNKPVELHCRAFPATQIYFKCNGE +pdb_id=5ftt, cha... -----------------SAPGTLPHFIEEPEDAYIIKSNPIALRCKARPAMQIFFKCNGE + +target WVSQNDHVTQESLDEATGLRVREVQIEVSRQQVEELFGLEDYWCQCVAWSSSGTTKSRRA +pdb_id=5ftt, cha... WVHQNEHVSEESLDESSGLKVREVFINVTRQQVEDFHGPEDYWCQCVAWSHLGTSKSRKA + +target YIRIAYLRKNFDQEPLAKEVPLDHEVLLQCRPPEGVPVAEVEWLKNEDVIDPAQDTNFLL +pdb_id=5ftt, cha... SVRIAYLRKNFEQDPQGREVPIEGMIVLHCRPPEGVPAAEVEWLKNEEPIDSEQDENIDT + +target TIDHNLIIRQARLSDTANYTCVAKNIVAKRRSTTATVIVYVNGGWSSWAEWSPCSNRCGR +pdb_id=5ftt, cha... RADHNLIIRQARLSDSGNYTCMAANIVAKRRSLSATVVVYVNGGWSSWTEWSACNVRCGR + +target GWQKRTRTCTNPAPLNGGAFCEGQAFQKTACTTVCPVDGAWTEWSKWSACSTECAHWRSR +pdb_id=5ftt, cha... GWQKRSRTCTNPAPLNGGAFCEGMSVQKITCTALCPVDG--------------------- + +target ECMAPPPQNGGRDCSGTLLDSKNCTDGLCVLNQRTLNDPKSHPLETSGDV +pdb_id=5ftt, cha... -------------------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.40119e+11) +No more stereo-chemical problems -> final energy: 8665.22 + + +Build model with the following alignment: +target MAHHHHHHMTSPLRNDRLLRALRREPVDCTPVWLMRQAGRYLPEYRATRAKAGSFLAMAK +pdb_id=1j93, cha... -------------TQPLLLDAVRGKEVERPPVWLMRQAGRYMKSYQLLCEKYPLFRDRSE + +target NPEIACEVTLQPLRRFPLDAAILFSDILTIPDAMGLELYFVEGEGPKFRHPVRDEAAIAR +pdb_id=1j93, cha... NVDLVVEISLQPWKVFRPDGVILFSDILTPLSGMNIPFDIIKGKGPVIFDPLRTAADVEK + +target LAVPDMEQDLGYVMDAVRLIRRELDGQVPLIGFSGSPWTLACYMVEGGGSKDFARIKAMA +pdb_id=1j93, cha... VREFIPEKSVPYVGEALTILRKEVNNQAAVLGFVGAPFTLASYVVEGGSSKNFTKIKRLA + +target LNHPQALHRLLEVTTDAVIAYLGAQRAAGAQALQVFDTWGGVLSPAMYREFSLRYLQRIA +pdb_id=1j93, cha... FAEPKVLHALLQKFATSMAKYIRYQADSGAQAVQIFDSWATELSPVDFEEFSLPYLKQIV + +target EGLERGEGSERTPLILFGKGTGLHLEALSQTGADALGLDWTLDLDEAMRRTGGRVALQGN +pdb_id=1j93, cha... DSVKLTH--PNLPLILYASGSGGLLERLPLTGVDVVSLDWTVDMADGRRRLGPNVAIQGN + +target LDPTTLYASPDAIAAAAARVLDTYAAGNGGSREGHVFNLGHGMSPDMDPAHVQVLVDAVH +pdb_id=1j93, cha... VDPGVLFGSKEFITNRINDTVKKA--G---K-GKHILNLGHGIKVGTPEENFAHFFEIAK + +target AHSQR +pdb_id=1j93, cha... GLR-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Trying to merge 4 gap(s) with distance 0. +Merged gap A.TYR324-(AA)-A.GLY327 and A.GLY327-(NGG)-A.SER331 into A.TYR324-(AAGNGG)-A.SER331 +Merged gap A.TYR324-(AAGNGG)-A.SER331 and A.SER331-(R)-A.GLU333 into A.TYR324-(AAGNGGSR)-A.GLU333 +Trying to fill 2 gap(s) by database. +Resolved A.GLU247-(GS)-A.GLU250 by filling A.GLU247-(GSERT)-A.PRO253 (99 candidates, BB_DB) +Resolved A.TYR324-(AAGNGGSR)-A.GLU333 by filling A.TYR324-(AAGNGGSREG)-A.HIS335 (68 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.49853e+16) +Perform energy minimization (iteration 2, energy: 3528.43) +Perform energy minimization (iteration 3, energy: -89.1991) +No more stereo-chemical problems -> final energy: -1724.13 + + +Build model with the following alignment: +target NLTKQKDAVSDTGTAAVVKVVESQAELYELKNTNEKASLSKLVSSGNISQKQADSYKAYY +pdb_id=5nca, cha... --TKQKEAVNDKGKAAVVKVVESQAELYSLEK-NEDASLRKLQADGRITEEQAKAYKEYN + +target GKHSGETQTVAN +pdb_id=5nca, cha... DKNGGANRKVND + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.ASN32-(T)-A.ASN34 by filling A.ASN32-(TNEK)-A.ALA37 (66 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 17852.1) +No more stereo-chemical problems -> final energy: 8590.07 + + +Build model with the following alignment: +target MTSRIRFLMCPPDHYDVDYVINPWMEGNIHKSSRDRAVEQWQGLYQILKEHAIVDLVTPQ +pdb_id=6juy, cha... --DDIRILMCPPD------------------SSQERAVEQWKKLHQTIKECAIVDLVKPA + +target KGWPDLVFTANAGLVLGDNVVLSRFLHKERQGEEPYFKEWFEGNGYTVYELPKDLPFEGA +pdb_id=6juy, cha... KGWPDMVFTANAGLVLGENVVLSRFYHKERQGEEPYFKAWFEENGFTVYELPQDLPFEGA + +target GDALLDREGRWLWAGYGFRSELDSHPYLAKWLDIEVLSLRLIDERFYHLDTCFCPLANGY +pdb_id=6juy, cha... GDALFDREGRWLWAGYGFRSELDSHPYIAKWLDTEVVSLRLIDERFYHLDTCFCPLSGGY + +target LLYYPGAFDSYSNRLIEMRVAPEKRIAIAEADAVNFACNTVNVESIVIMNKASDALKQSL +pdb_id=6juy, cha... LLYYPPAFDAYSNRVIEMRIPPEKRIIVEELDAVNFACNAVNVNDIIIMNLVSRTLKEKL + +target TGVGFQVLETPLTEFLKAGGAAKCLTLRVTEPVRDEVHANVYVESRIIRIEGHLLDSGLI +pdb_id=6juy, cha... AEAGFKVRETPLTEFLKAGGAAKCLTLRVTEPILPDVHATVSIESRVIRMEGHLLDAGIL + +target NRALDMIVDTGGSFQVLNFNLGEQRQSTSAAEVKVSAPSHEVMEEIISLLIDLGAVDLPQ +pdb_id=6juy, cha... NQALDLVVENSGSFRVLNFNLGVERNSTSSAEVRVSAPSHQIMEEIMTELIDLGAVPPPQ + +target DERDAKLEPVIQDGVAPDDFYVSTIYPTEVRINGQWIKVENQRMDGAIAITQTPNGLLAQ +pdb_id=6juy, cha... ELCDINTETVTQGGVAPDDFYVSTIYPTEVRVNCEWVQVTGQRMDAAIVVTSNP--PSAR + +target CKILRDLKAGEQVIVDVLGIRTIRKTESREQ--R-NTQEFSFMSGGVSSERRVELVVEQV +pdb_id=6juy, cha... CVLLRDLQVGDRVMVGVEGIRTI-------------------------SERRVELLVEQI + +target AWELRKIRDAGGKVVVTAGPVVIHTGGGEHLSRLIREGYVQALLGGNAIAVHDIEQNMMG +pdb_id=6juy, cha... AWEMRQIRDQGGKIVVTAGPVVIHTGGAQHLSHLVREGYVHALLGGNAIAVHDIEQATMG + +target TSLGVDMKRGVAVRGGHRHHLKVINTIRRHGSIAKGVESGIIRSGVMYECVRNQIPFVLA +pdb_id=6juy, cha... TSLGVDM--------GHRHHLKIINSVRRYGGIRQAVEAGFISKGVMYECVKNNIPYCLA + +target GSIRDDGPLPDTQMDLIKAQEEYAKHLEGAEMILMLSSMLHSIGVGNMTPAGVKMVCVDI +pdb_id=6juy, cha... GSIRDDGPLPDTEMNLVRAQSRYSELIQGADMILMLSSMLHSIGVGNMTPSGVKMVCVDI + +target NPAVVTKLSDRGSIESVGVVTDVGLFLSLLTQQLDKLTSPY-VSKVG +pdb_id=6juy, cha... NPAVVTKL-----VESVGVVTDVGLFLSLLVRQLQQLTR-------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 5). +Initialized default backbone scoring for modelling. +Trying to merge 5 gap(s) with distance 0. +Trying to fill 5 gap(s) by database. +Failed at loop insertion (A.ASP13-(HYDVDYVINPWMEGNIHK)-A.SER32), only 0 candidates +Resolved A.PRO414-(NG)-A.LEU417 by filling A.GLN412-(TPNGL)-A.LEU418 (56 candidates, BB_DB) +Failed at loop insertion (A.ILE443-(RKTESREQRNTQEFSFMSGGVS)-A.SER466), only 0 candidates +Resolved A.MET544-(KRGVAVRG)-A.GLY553 by filling A.ASP543-(MKRGVAVRGG)-A.HIS554 (50 candidates, BB_DB) +Resolved A.LEU665-(SDRGS)-A.ILE671 by filling A.LEU665-(SDRGS)-A.ILE671 (65 candidates, BB_DB) +Trying to merge 2 gap(s) with distance 1. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ASP13-(HYDVDYVINPWMEGNIHK)-A.SER32), only 0 candidates +Failed at loop insertion (A.ILE443-(RKTESREQRNTQEFSFMSGGVS)-A.SER466), only 0 candidates +Trying to merge 2 gap(s) with distance 2. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ASP13-(HYDVDYVINPWMEGNIHK)-A.SER32), only 0 candidates +Failed at loop insertion (A.ILE443-(RKTESREQRNTQEFSFMSGGVS)-A.SER466), only 0 candidates +Trying to merge 2 gap(s) with distance 3. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ASP13-(HYDVDYVINPWMEGNIHK)-A.SER32), only 0 candidates +Failed at loop insertion (A.ILE443-(RKTESREQRNTQEFSFMSGGVS)-A.SER466), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ASP13-(HYDVDYVINPWMEGNIHK)-A.SER32), only 0 candidates +Failed at loop insertion (A.ILE443-(RKTESREQRNTQEFSFMSGGVS)-A.SER466), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ASP13-(HYDVDYVINPWMEGNIHK)-A.SER32), only 0 candidates +Failed at loop insertion (A.ILE443-(RKTESREQRNTQEFSFMSGGVS)-A.SER466), only 0 candidates +Trying to fill 2 gap(s) by Monte Carlo. +Resolved A.ASP13-(HYDVDYVINPWMEGNIHK)-A.SER32 by filling A.PRO12-(DHYDVDYVINPWMEGNIHK)-A.SER32 (6 candidates, BB) +Resolved A.ILE443-(RKTESREQRNTQEFSFMSGGVS)-A.SER466 by filling A.ILE443-(RKTESREQRNTQEFSFMSGGVSS)-A.GLU467 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.93339e+17) +Perform energy minimization (iteration 2, energy: 22103.4) +No more stereo-chemical problems -> final energy: 13584 + + +Build model with the following alignment: +target HTSPLLAPVRQIHAFGDSYSDNGESQRLTREMLAKGIAG-AQALPGEVYWQGRWSNGPTA +pdb_id=5xtu, cha... ------AEFDRITNFGDSLSDIGNKHMITVDMNQATSGKIGI-RADKPNFDGRFSNGPVW + +target VEVLARQLGAQ---------------------------------LADHAVGGAKSGADNY +pdb_id=5xtu, cha... TEYLAGFLAKPAPVRGHGEIDSQVVLKDQAGKQITYHYHHNALPGTNWAVGGAMSGLGNF + +target Y------GWMS--AYRHTGLAGQVDAYLATLDGKPVDGQALHFIFVSANDFFEHEDFAGE +pdb_id=5xtu, cha... LDIDAANGFTAKSGLDVLTNTGQQIKLRIANKG-QFTGNELVSYMSGTNNLWFTLFGD-- + +target QPLEQLAGSSVANIRAAVQRLGEAGARRFLVVSSTDLSVVPAVVAGNRVERAQRYLQAVN +pdb_id=5xtu, cha... --LDQTGNKAAGFALTDIETLIDAGAKQVLAANIPDFVDAPWFA--GQQKKTTRFIQSHN + +target ASLPIQLAALRKTR-GLELSWFDHLTFSRHLRRNPARYG----------LVELDAPCQPT +pdb_id=5xtu, cha... QALKAGLDQLAAAHPDVEIYYFDAFDLFNKVSNEVKTKGKYQDKELAITLTNVTGEAYSY + +target QPSVRPACANPDQYYFWDEWHPTRRVHQLAGEAMAARYAR +pdb_id=5xtu, cha... AT--GKVIAQPNRNLFWDGLHPTTAMHKIMAKEAASLVI- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 11). +Initialized default backbone scoring for modelling. +Closed: A.ARG212-()-A.GLY213 by relaxing A.ARG212-(G)-A.LEU214 +Trying to merge 10 gap(s) with distance 0. +Trying to fill 10 gap(s) by database. +Resolved A.GLY39-()-A.ALA40 by filling A.LYS35-(GIAG)-A.ALA40 (98 candidates, BB_DB) +Resolved A.GLN41-(A)-A.LEU43 by filling A.GLN41-(ALPG)-A.GLU46 (44 candidates, BB_DB) +Resolved A.GLN70-()-A.LEU71 by filling A.GLY68-(AQLAD)-A.HIS74 (52 candidates, BB_DB) +Resolved A.TYR87-()-A.GLY88 by filling A.TYR87-(GWMSAY)-A.ARG94 (418 candidates, BB_DB) +Resolved A.GLY111-(K)-A.PRO113 by filling A.ASP110-(GKPV)-A.ASP115 (55 candidates, BB_DB) +Resolved A.ALA136-(GEQP)-A.LEU141 by filling A.ASP134-(FAGEQP)-A.LEU141 (43 candidates, BB_DB) +Resolved A.VAL182-(AG)-A.ASN185 by filling A.VAL181-(VAGN)-A.ARG186 (98 candidates, BB_DB) +Resolved A.GLY236-()-A.LEU237 by filling A.TYR235-(GLV)-A.GLU239 (64 candidates, BB_DB) +Resolved A.PRO249-(SV)-A.ARG252 by filling A.THR247-(QPSVR)-A.PRO253 (46 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 7.26964e+15) +Perform energy minimization (iteration 2, energy: 1739.08) +No more stereo-chemical problems -> final energy: -446.555 + + +Build model with the following alignment: +target SSPCPQAWGPPGVQYGQPGRSVKLCCPGVTA--GDPVSWFRDGEPKLL-QGPDSGLGHEL +pdb_id=1n26, cha... --RCPAQEVARGVLTSLPGDSVTLTCPGVEPEDNATVHWVLRKPAAGSHPSRWAGMGRRL + +target VLAQADSTDEGTYICQTLDGALGGTVTLQLGYPPARPVVSCQAADY-ENFSCTWSPSQIS +pdb_id=1n26, cha... LLRSVQLHDSGNYSCYR-AGRPAGTVHLLVDVPPEEPQLSCFRKSPLSNVVCEWGPRSTP + +target GLPTRYLTSYRKKTVLGADSQRRSPSTGPWPCPQD-PLGAARCVVHGAE-FWSQYRINVT +pdb_id=1n26, cha... SLTTKAVLLVRKFQNSPA-------EDFQEPCQYSQESQKFSCQLAVPEGDSSFYIVSMC + +target EVNPLGAS-TRLLDVSLQSILRPDPPQGLRVESVPGYPRRLRASWTYPASWPSQPHFLLK +pdb_id=1n26, cha... VASSVGSKFSKTQTFQGCGILQPDPPANITVTAVARNPRWLSVTWQDPHSWN-SSFYRLR + +target FRLQYRPAQHPAWSTVEP--AGLEEVITDAVAGLPHAVRVSARDFLDAGTWSTWSPEAWG +pdb_id=1n26, cha... FELRYRAERSKTFTTWMVKDLQHHCVIHDAWSGLRHVVQLRAQEEFGQGEWSEWSPEAMG + +target TPSTGTIPKEIPAWGQLHTQPEVEPQVDSPAPPRPSLQPHPRLLDHRDSVHHHHHHHH +pdb_id=1n26, cha... TPWTES---------------------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 10). +Initialized default backbone scoring for modelling. +Closed: A.ALA31-()-A.GLY32 by relaxing A.THR30-(AG)-A.ASP33 +Closed: A.TYR103-()-A.GLU104 by relaxing A.ASP102-(Y)-A.GLU104 +Closed: A.ASP151-()-A.PRO152 by relaxing A.ASP151-(P)-A.LEU153 +Closed: A.PRO251-()-A.ALA252 by relaxing A.GLU250-(PA)-A.GLY253 +Trying to merge 6 gap(s) with distance 0. +Trying to fill 6 gap(s) by database. +Resolved A.LEU46-()-A.GLN47 by filling A.GLU42-(PKLL)-A.GLN47 (113 candidates, BB_DB) +Resolved A.THR74-(L)-A.ASP76 by filling A.THR74-(LDGAL)-A.GLY80 (75 candidates, BB_DB) +Resolved A.ALA134-(DSQRRSP)-A.SER142 by filling A.VAL131-(LGADSQRRSP)-A.SER142 (110 candidates, BB_DB) +Resolved A.GLU164-()-A.PHE165 by filling A.HIS161-(GAEF)-A.TRP166 (72 candidates, BB_DB) +Failed at loop insertion (A.SER182-()-A.THR183), only 11 candidates +Resolved A.PRO225-(S)-A.GLN227 by filling A.ALA222-(SWPS)-A.GLN227 (136 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER182-()-A.THR183), only 11 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER182-()-A.THR183), only 11 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER182-()-A.THR183), only 11 candidates +Trying to fill 1 gap(s) by database. +Resolved A.SER182-()-A.THR183 by filling A.ALA181-(STRLL)-A.ASP187 (40 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.34541e+29) +Perform energy minimization (iteration 2, energy: 16550.4) +No more stereo-chemical problems -> final energy: 13488.5 + + +Build model with the following alignment: +target GSHMASMKKKGSVAIVGRIILSGDTAYAQQTRGEEGAQEVSQTGRDKNEAEGEVQVLSTA +pdb_id=3suf, cha... ----------GSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTA + +target TQTFLGTCINGVMWTVFHGAGAKTLAGPKGPVVQMYTNVDKDLVGWPTPPGTRSLTPCTC +pdb_id=3suf, cha... TQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTC + +target GSADLYLVTRHADVVPARRRGDTRASLLSPRPISYLKGSSGGPVMCPSGHVVGVFRAAVC +pdb_id=3suf, cha... GSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVC + +target TRGVAKALDFIPVENLETTMRSP +pdb_id=3suf, cha... TRGVAKAVAFIPVESLETTM--- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 32517.4) +No more stereo-chemical problems -> final energy: 7157.82 + + +Build model with the following alignment: +target MEMKKSGLGTTAIHAGT-LKNLYGTLAMPIYQTSTFIFDSAEQGGRRFALE-EAGYIYTR +pdb_id=1cl2, cha... ------KLDTQLVNAGRSKKYTLGAVNSVIQRASSLVFDSVEAKKHATRNRANGELFYGR + +target LGNPTTTVLENKIAALEEGEAGIAMSSGMGAISSTLWTVLKAGDHVVTDKTLYGCTFALM +pdb_id=1cl2, cha... RGTLTHFSLQQAMCELEGGAGCVLFPCGAAAVANSILAFIEQGDHVLMTNTAYEPSQDFC + +target NHGLTRFGVEVTFVDTSNLEEVKNAMKKNTRVVYLETPANPNLKIVDLEALSKIAHT--N +pdb_id=1cl2, cha... SKILSKLGVTTSWFDPLIGADIVKHLQPNTKIVFLESPGSITMEVHDVPAIVAAVRSVVP + +target PNTLVIVDNTFATPYMQKPLKLGVDIVVHSATKYLNGHGDVIAGLVVTRQELADQIRFVG +pdb_id=1cl2, cha... -DAIIMIDNTWAAGVLFKALDFGIDVSIQAATKYLVGHSDAMIGTAVCNARCWEQLRE-- + +target LKDMTGAVLGPQEAYYIIRGLKTFEIRMERHCKNARTIVDFLNKHPKVEKVYYPGLETHP +pdb_id=1cl2, cha... NAYLMGQMVDADTAYITSRGLRTLGVRLRQHHESSLKVAEWLAEHPQVARVNHPALPGSK + +target GYEIAKKQMKDFGAMISFELKGG--FEAGKTLLNNLKLCSLAVSLGDTETLIQHPASMTH +pdb_id=1cl2, cha... GHEFWKRDFTGSSGLFSFVLKKKLNNEELANYLDNFSLFSMAYSWGGYESLIL-ANQPEH + +target SPYTKEEREV--AGITDGLVRLSVGLENVEDIIADLEQGLEKI +pdb_id=1cl2, cha... ---IAAIRPQGEIDFSGTLIRLHIGLEDVDDLIADLDAGFARI + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 9). +Initialized default backbone scoring for modelling. +Closed: A.THR17-()-A.LEU18 by relaxing A.THR17-(LK)-A.ASN20 +Closed: A.GLU50-()-A.GLU51 by relaxing A.LEU49-(E)-A.GLU51 +Trying to merge 7 gap(s) with distance 0. +Merged gap A.THR175-()-A.ASN176 and A.ASN176-(P)-A.ASN178 into A.THR175-(NP)-A.ASN178 +Trying to fill 6 gap(s) by database. +Resolved A.THR175-(NP)-A.ASN178 by filling A.THR175-(NPNT)-A.LEU180 (50 candidates, BB_DB) +Resolved A.PHE234-(VG)-A.LEU237 by filling A.PHE234-(VGLKDM)-A.THR241 (43 candidates, BB_DB) +Resolved A.GLY319-()-A.PHE320 by filling A.LYS317-(GGFEA)-A.GLY323 (117 candidates, BB_DB) +Resolved A.GLN347-(H)-A.PRO349 by filling A.GLN347-(HPAS)-A.MET352 (60 candidates, BB_DB) +Resolved A.HIS354-(SPY)-A.THR358 by filling A.MET352-(THSPYT)-A.LYS359 (40 candidates, BB_DB) +Resolved A.VAL364-()-A.ALA365 by filling A.GLU361-(REVA)-A.GLY366 (212 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 6.42807e+15) +Perform energy minimization (iteration 2, energy: 36313.2) +No more stereo-chemical problems -> final energy: 26842.2 + + +Build model with the following alignment: +target SVLQSGALPSVGVDELDKIDLSYETTESGDTAVSEDSYDKYASQNTNKEY-VCDFTDQ-- +pdb_id=2ymo, cha... --------------------------------------------------LTCDFNDVYK + +target --LKPTESGPKVKKCEVKVNEPLIKVKIICPLKGSVEKLYDNIEYVPKKSPYVVLTKEET +pdb_id=2ymo, cha... LEFHPNQQTSVTKLCNL-TPNVLEKVTIKCGSDKL------NYNLYPPTCFE-------- + +target KLKEKLLSKLIYGLLISPTVNEKE-NNFKEGVIEFTLPPVVHKATVFYFICDNSKTEDDN +pdb_id=2ymo, cha... -----------------------------INEVSFRIPPNMMPEKPIYCFCENKK----- + +target K-KG---------NRGIVEVYVEPYGNKING +pdb_id=2ymo, cha... ----------DIINRGIVEIIIPSLNEKVKG + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 5). +Initialized default backbone scoring for modelling. +Trying to merge 5 gap(s) with distance 0. +Trying to fill 5 gap(s) by database. +Resolved A.GLN57-()-A.LEU58 by filling A.PHE54-(TDQ)-A.LEU58 (87 candidates, BB_DB) +Resolved A.VAL72-(K)-A.VAL74 by filling A.VAL72-(KVN)-A.GLU76 (100 candidates, BB_DB) +Resolved A.SER90-(VEKLYD)-A.ASN97 by filling A.LYS88-(GSVEKLYD)-A.ASN97 (155 candidates, BB_DB) +Failed at loop insertion (A.TYR107-(VVLTKEETKLKEKLLSKLIYGLLISPTVNEKENNFK)-A.GLU144), only 0 candidates +Resolved A.LYS169-(TEDDNKKG)-A.ASN178 by filling A.LYS169-(TEDDNKKG)-A.ASN178 (709 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.TYR107-(VVLTKEETKLKEKLLSKLIYGLLISPTVNEKENNFK)-A.GLU144), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.TYR107-(VVLTKEETKLKEKLLSKLIYGLLISPTVNEKENNFK)-A.GLU144), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.TYR107-(VVLTKEETKLKEKLLSKLIYGLLISPTVNEKENNFK)-A.GLU144), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.TYR107-(VVLTKEETKLKEKLLSKLIYGLLISPTVNEKENNFK)-A.GLU144), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.TYR107-(VVLTKEETKLKEKLLSKLIYGLLISPTVNEKENNFK)-A.GLU144), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.TYR107-(VVLTKEETKLKEKLLSKLIYGLLISPTVNEKENNFK)-A.GLU144 by filling A.TYR107-(VVLTKEETKLKEKLLSKLIYGLLISPTVNEKENNFKE)-A.GLY145 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.8652e+11) +Perform energy minimization (iteration 2, energy: 20621.7) +No more stereo-chemical problems -> final energy: 17766.3 + + +Build model with the following alignment: +target MSSFTSKFADELIANAAYIGTPGKGILAADESTGTIGKRLASINVENVESNRRALRELLF +pdb_id=1qo5, cha... FPALTQEQKKELSEIAQSIVANGKGILAADESVGTMGNRLQRIKVENTEENRRQFREILF + +target TTPG-ALPCLSGVILFEETLYQKSSDGTPFVDMLKSAGVLPGIKVDKGTVELAGTNGETT +pdb_id=1qo5, cha... SVDSSINQSIGGVILFHETLYQKDSQGKLFRNILKEKGIVVGIKLDQGGAPLAGTNKETT + +target TQGLDGLGDRCKKYYEAGARFAKWRAVLKIGVNEPSQLAIHENAYGLARYAVICQENGLV +pdb_id=1qo5, cha... IQGLDGLSERCAQYKKDGVDFGKWRAVLRIADQCPSSLAIQENANALARYASICQQNGLV + +target PIVEPEILVDGSHDIQKCAAVTERVLAACYKALSDHHVLLEGTLLKPNMVTPGSESA-KV +pdb_id=1qo5, cha... PIVEPEVIPDGDHDLEHCQYVTEKVLAAVYKALNDHHVYLEGTLLKPNMVTAGHACTKKY + +target APEVIAEHTVRALQRTVPAAVPAIVFLSGGQSEEEATRNLNAMNQLKTKKPWSLSFSFGR +pdb_id=1qo5, cha... TPEQVAMATVTALHRTVPAAVPGICFLSGGMSEEDATLNLNAINLCPLPKPWKLSFSYGR + +target ALQQSTLKTWGGKEENVKKAQEAFLVRCKANSEATLGAYKGDAKLGEGAAESLHVKDYKY +pdb_id=1qo5, cha... ALQASALAAWGGKAANKEATQEAFMKRAMANCQAAKGQYVHTGSSGAASTQSLFTAC--- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Closed: A.GLY64-()-A.ALA65 by relaxing A.PRO63-(GA)-A.LEU66 +Closed: A.ALA236-()-A.LYS237 by relaxing A.GLU234-(SA)-A.LYS237 +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.61266e+29) +Perform energy minimization (iteration 2, energy: 21528.8) +No more stereo-chemical problems -> final energy: 18801.1 + + +Build model with the following alignment: +target MGSSHHHHHHSSGLVPRGSHMGENQELVLSDHYISLKRYLSATSRDGNPKPPPNKARDKL +pdb_id=2k76, cha... ------------------------PVEDLIRFYNDLQQYLN------------------- + +target QRLTEVQFLELSTDVYDELKRREQVARRGPNAPPETAPPDFLLPQDNFHPKRNQARQKLS +pdb_id=2k76, cha... ------------------------------------------------------------ + +target SLGPPRFRDLATDVFCELERRYPNFANLEMPLNAS +pdb_id=2k76, cha... ----------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3721.58) +No more stereo-chemical problems -> final energy: 1026.4 + + +Build model with the following alignment: +target MKSIHIKIVLALCISIFTIMGLQPLNQHSTVAAANHKSSTKQTPLTFVLIHGSWATAGFW +pdb_id=3stx, cha... -----------------------------------------FVKKHFVLVHTAFHGAWCW + +target DETASELRKLGHTVYTPEYAGHGADK---NNNVTHEQITKSVVDYIKQKDL-KDFILLGH +pdb_id=3stx, cha... YKIVALMRSSGHNVTALDLGASGINPKQALQIPNFSDYLSPLMEFMASLPANEKIILVGH + +target SFGGSVIQTVSQQVPDRIKRIVFFDAFAPLDGQSVADQFPAESL---KSFEQLRDASG-- +pdb_id=3stx, cha... ALGGLAISKAMETFPEKISVAVFLSGLMPGPNIDATTVCTKAGSAVLGQLDNCVTYENGP + +target NNTI---TLPFPLFRDTFVNTASLAQAQAFYKQAPPEPATP---LFEKLDLKKFYSLQIP +pdb_id=3stx, cha... TNPPTTLIAGPKFLATNVYHLSPIEDLALATALVRPLYLYLAEDISKEVVLSSKRYGSVK + +target KSYLYLTEDTAIPQGPYGFHPTQSSHLGVFRFIEGK-GDHMTTVRTEPKMMAELMVKAGR +pdb_id=3stx, cha... RVFIVATENDALKKE--FLKLMIEKNPP-DEVKEIEGSDAVTMM-SKPQQLFTTLLSIAN + +target D +pdb_id=3stx, cha... K + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 10). +Initialized default backbone scoring for modelling. +Closed: A.GLY171-()-A.ASN172 by relaxing A.GLY171-(NN)-A.THR174 +Closed: A.LYS261-()-A.GLY262 by relaxing A.GLY260-(K)-A.GLY262 +Trying to merge 8 gap(s) with distance 0. +Trying to fill 8 gap(s) by database. +Resolved A.LYS86-()-A.ASN87 by filling A.ALA80-(GHGADK)-A.ASN87 (221 candidates, BB_DB) +Resolved A.LEU108-()-A.LYS109 by filling A.LYS106-(DLK)-A.ASP110 (85 candidates, BB_DB) +Resolved A.LEU160-()-A.LYS161 by filling A.LEU160-(KSFEQ)-A.LEU166 (65 candidates, BB_DB) +Resolved A.ILE175-()-A.THR176 by filling A.ALA169-(SGNNTI)-A.THR176 (129 candidates, BB_DB) +Resolved A.PRO209-()-A.LEU210 by filling A.PRO206-(ATPL)-A.PHE211 (154 candidates, BB_DB) +Resolved A.GLY240-(PY)-A.GLY243 by filling A.PRO238-(QGPYG)-A.PHE244 (60 candidates, BB_DB) +Resolved A.GLY253-(V)-A.PHE255 by filling A.SER250-(HLGV)-A.PHE255 (90 candidates, BB_DB) +Resolved A.VAL268-(R)-A.THR270 by filling A.VAL268-(RTEP)-A.LYS273 (43 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.63421e+13) +No more stereo-chemical problems -> final energy: 19508 + + +Build model with the following alignment: +target MKHHHHHHSAGLEVLFQGPMEDGEVNDVVHPQVRAHINSLVSALGGI---SIDDDGGYKL +pdb_id=6skl, cha... ----------------------------SLTVLRARIALLATAIGGPDYT-----PPYKL + +target GDDALEVLRDLKKWIRFYDEKTNRMDVARCLAEANIVSTDLLHILALWTP---------- +pdb_id=6skl, cha... GDDCLACLKDLKRWFKLVDDQQKRWDVAMAVAEYRILTDDLLPILIDWENKCSLAAKLA- + +target --N----ENSNKYKARIALACFELMVPLTWPIEKDRETMTINHHRHIPVLQLAQLGYKRA +pdb_id=6skl, cha... ---------NKAYYDKIALNCLQLLVLMTWPLIVTEQ-SSSNQITLYGELKKHQLVYKKT + +target IINYDAAPILSTAVRVALPAMAMPIGERTARDQGIIKLILYFLRNIAMITPPPG------ +pdb_id=6skl, cha... ILSMESGKVLRAAIRLALDVIKIDRLSRTPRDNMVLKLVLNFFRNVIAIEPGEFTINTKK + +target ------------VKYEGDESQISRSALIDAFSYQDIFLTLLTIASNMGEDFR--TEDVIV +pdb_id=6skl, cha... SMPKKGITSIDTLPPNVSMDDISLNTVISSFHKNKVFGFLLTLTSSLS-----DFINIPL + +target MEIIFHLVKRVDPK---------------------------------------------- +pdb_id=6skl, cha... LEIMFYFTKDVNQELLFPR-----------------------TSAGFELSKLLQKEHQMR + +target --------------G--------------------------------------------- +pdb_id=6skl, cha... KNVIKHTSARHSRFGGLLSIQTPDKTRLTVSGSQALVDEKIALQKLDDSKKWNKRIIKK- + +target ----------------------------QQLGSFVSDFLDSGFNPLFSHIRKSLEREAPH +pdb_id=6skl, cha... -----EGLPNSLLNSQTGKAIFFTESNGKHFKEFINNFIDSGFNILLHSVTNYFTTEQDR + +target VLHYHQSQFFYLVAWFLEAERARR-----SSFNLIASVLTQEMFIALNRALDRAYGDKDW +pdb_id=6skl, cha... MVTLEQVEYLLFFAWFVKYQLLRSKIDNSADIKQVSEALKEVTFILVSSLLRSAYDLKNW + +target RLLTSAMRCFTQILLTVQEMFDSGNDEDQEIADNILSRLFYEESTHDAVANIVRTYKDQG +pdb_id=6skl, cha... TVTHAGMIAFNELLNLVSRTKAAQ------DIEFIVSRLFSD-ERIQLLSNLPKIGSKYS + +target FEYLDACTELAHTFLRILEAYSKQNVDLQVRS---------------G-----S----AD +pdb_id=6skl, cha... LQFMKSCIELTHSVLKVLEQYS-------------------------------------- + +target DEKMAEKTSQERKFDFKRFAARFTPQGVVDTFVTFTKYYRDLDDSQLKRAHRYFYRVAFK +pdb_id=6skl, cha... -------------VNFQKVQANYMTEPVIETYINFLERFRELEDDSIKKVFSFFHRVFVQ + +target QEMSVMLFRLDIIHLFYNMIKGPEPLDKNSPMYKEWEELVRQILKRCIRKLEERPALFTE +pdb_id=6skl, cha... AKEQALLFRFDLIILLREML-SPDGLDRMSRSRKYVSQFSDYFLARLKKRLKKSPAWFVG + +target ILFSKIN--STAYYLEYGFEKQ +pdb_id=6skl, cha... LLFPPLHNSEVGFYQRYGE--- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 13). +Initialized default backbone scoring for modelling. +Trying to merge 13 gap(s) with distance 0. +Merged gap A.LYS275-()-A.GLY276 and A.GLY276-()-A.GLN277 into A.LYS275-(G)-A.GLN277 +Trying to fill 12 gap(s) by database. +Resolved A.ILE47-(SIDDD)-A.GLY53 by filling A.ILE47-(SIDDDG)-A.GLY54 (95 candidates, BB_DB) +Resolved A.PRO107-(NEN)-A.SER111 by filling A.PRO107-(NENSN)-A.LYS113 (377 candidates, BB_DB) +Resolved A.GLU138-(T)-A.MET140 by filling A.ASP136-(RET)-A.MET140 (43 candidates, BB_DB) +Resolved A.GLY215-()-A.VAL216 by filling A.ILE210-(TPPPG)-A.VAL216 (77 candidates, BB_DB) +Resolved A.GLY251-(EDFR)-A.THR256 by filling A.GLY251-(EDFR)-A.THR256 (100 candidates, BB_DB) +Resolved A.LYS275-(G)-A.GLN277 by filling A.ARG271-(VDPKG)-A.GLN277 (142 candidates, BB_DB) +Resolved A.ARG332-()-A.SER333 by filling A.ARG331-(RSS)-A.PHE335 (43 candidates, BB_DB) +Resolved A.GLY387-(NDEDQE)-A.ILE394 by filling A.GLY387-(NDEDQE)-A.ILE394 (46 candidates, BB_DB) +Resolved A.GLU405-(E)-A.SER407 by filling A.ARG401-(LFYEE)-A.SER407 (210 candidates, BB_DB) +Failed at loop insertion (A.SER445-(KQNVDLQVRSGSADDEKMAEKTSQERK)-A.PHE473), only 0 candidates +Resolved A.ILE539-(K)-A.GLY541 by filling A.ILE539-(KGPEP)-A.LEU545 (66 candidates, BB_DB) +Resolved A.ASN586-()-A.SER587 by filling A.SER583-(KINST)-A.ALA589 (69 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER445-(KQNVDLQVRSGSADDEKMAEKTSQERK)-A.PHE473), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER445-(KQNVDLQVRSGSADDEKMAEKTSQERK)-A.PHE473), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER445-(KQNVDLQVRSGSADDEKMAEKTSQERK)-A.PHE473), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER445-(KQNVDLQVRSGSADDEKMAEKTSQERK)-A.PHE473), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER445-(KQNVDLQVRSGSADDEKMAEKTSQERK)-A.PHE473), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.SER445-(KQNVDLQVRSGSADDEKMAEKTSQERK)-A.PHE473 by filling A.SER445-(KQNVDLQVRSGSADDEKMAEKTSQERKF)-A.ASP474 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.02913e+20) +Perform energy minimization (iteration 2, energy: 15206) +Perform energy minimization (iteration 3, energy: 8056.08) +No more stereo-chemical problems -> final energy: 5669.6 + + +Build model with the following alignment: +target MNKEHILAQKEVLTPIEYEHYVKHLFDIGEITKELYIELSSDL +pdb_id=3o7m, cha... -------------YGIDCAEKYRNLPFIASVV----------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.35545e+12) +No more stereo-chemical problems -> final energy: 2881 + + +Build model with the following alignment: +target DNDDYDEKPREECGVVGIYGDSEASRLCYLALHALQHRGQEGAGIVTVSKDKVLQTITGV +pdb_id=6czf, cha... ------------CGIVGIAGVMPVNQSIYDALTVLQHRGQDAAGIITIDANNCFRLRKAN + +target GLVSEVFSESKLDQLPGDIAIGHVRYSTAGSSMLKNVQPFVAGYRFGSVGVAHNGNLVNY +pdb_id=6czf, cha... GLVSDVFEARHMQRLQGNMGIGHVRYPTAGSSSASEAQPFYVNSPYG-ITLAHNGNLTNA + +target TKLRADLEEN-GSIFNTSSDTEVVLHLIAISKA---------RPFFMRIVDACEKLQGAY +pdb_id=6czf, cha... HELRKKLFEEKRRHINTTSDSEILLNIFASELDNFRHYPLEADNIFAAIAATNRLIRGAY + +target SMV-FVTEDKLVAVRDPHGFRPLVMGRRS---N-GAVVFASETCALDLIEATYEREVYPG +pdb_id=6czf, cha... ACVAMIIGHGMVAFRDPNGIRPLVLGKRDIDENRTEYMVASESVALDTLGFDFLRDVAPG + +target EVLVVDKDGV-KCQCLMPHPEPKQCIFEHIYFSLPNSIVFGRSVYESRHVFGEILATES- +pdb_id=6czf, cha... EAIYITEEGQLFTRQCADNPVSNPCLFEYVYFARPDSFIDKISVYSARVNMGTKLGEKIA + +target ----PVDCDVVIAVPDSGVVAALGYAAKAGVAFQQGLIRSHYVGRTFIEPSQKIRDFGVK +pdb_id=6czf, cha... REWEDLDIDVVIPIPETSCDIALEIARILGKPYRQGFVKNRYVGRTFIMPGQQLRRKSVR + +target LKLSPVRGVLEGKRVVVVDDSIVRGTTSSKIVRLLREAGAKEVHMRIASPPIIASCYYGV +pdb_id=6czf, cha... RKLNANRAEFRDKNVLLVDDSIVRGTTSEQIIEMAREAGAKKVYLASAAPEIRFPNVYGI + +target DTPSSNELISNRMSVDEIRDYIGCDSLAFLSFETLKKHLGED---SRSFCYACFTGDYPV +pdb_id=6czf, cha... DMPSATELIAHGREVDEIRQIIGADGLIFQDLNDLIDAVRAENPDIQQFECSVFNGVYVT + +target K-PTEDKVKRGGDFIDDGLVGGIHNIEGGWVR +pdb_id=6czf, cha... KDVDQ--------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 9). +Initialized default backbone scoring for modelling. +Trying to merge 9 gap(s) with distance 0. +Merged gap A.SER198-()-A.ASN199 and A.ASN199-()-A.GLY200 into A.SER198-(N)-A.GLY200 +Trying to fill 8 gap(s) by database. +Resolved A.GLY107-(S)-A.VAL109 by filling A.GLY103-(YRFGS)-A.VAL109 (141 candidates, BB_DB) +Resolved A.ASN130-()-A.GLY131 by filling A.GLU128-(ENG)-A.SER132 (114 candidates, BB_DB) +Resolved A.ALA152-()-A.ARG153 by filling A.SER150-(KARPF)-A.PHE156 (99 candidates, BB_DB) +Resolved A.VAL173-()-A.PHE174 by filling A.VAL173-(FVTED)-A.LYS179 (174 candidates, BB_DB) +Resolved A.SER198-(N)-A.GLY200 by filling A.ARG196-(RSNG)-A.ALA201 (150 candidates, BB_DB) +Resolved A.VAL235-()-A.LYS236 by filling A.VAL230-(DKDGV)-A.LYS236 (199 candidates, BB_DB) +Resolved A.SER283-()-A.PRO284 by filling A.SER283-(PVDC)-A.ASP288 (40 candidates, BB_DB) +Resolved A.ASP441-()-A.SER442 by filling A.LEU438-(GEDS)-A.ARG443 (44 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.92934e+18) +Perform energy minimization (iteration 2, energy: 21112.4) +No more stereo-chemical problems -> final energy: 17365.4 + + +Build model with the following alignment: +target MSTFEDADDEETVTCLQMTIYHPGQ-QSGIFKSIRFSSKEKFPSIEVVKFGRNSNMCQYT +pdb_id=4ym4, cha... ---------EETVTCLQMTVYHPGQLQCGIFQSISF-NREKLPSSEVVKFGRNSNICHYT + +target FQDKQVSRIQFVLQPFKQFNSSVLSFEIKNMSKKTSLMVDNQELGYLNKMDLPYKCMLRF +pdb_id=4ym4, cha... FQDKQVSRVQFSLQLFKKFNSSVLSFEIKNMSKKTNLIVDSRELGYLNKMDLPYRCMVRF + +target GEYQFLLQKEDGESVESFETQFIMSSRPLLQENNWPTQNPIPEDGMYSSYFTHRSSPSEM +pdb_id=4ym4, cha... GEYQFLMEKEDGESLEFFETQFILSPRSLLQ----------------------------- + +target DENELLEHHHHHH +pdb_id=4ym4, cha... ------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Closed: A.GLN25-()-A.GLN26 by relaxing A.GLY24-(Q)-A.GLN26 +Trying to fill 1 gap(s) by database. +Resolved A.PHE35-(S)-A.SER37 by filling A.ARG34-(FSS)-A.LYS38 (62 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 43660.2) +Perform energy minimization (iteration 2, energy: 9943.97) +No more stereo-chemical problems -> final energy: 8960.23 + + +Build model with the following alignment: +target QVQLVETGGGGLVQAGGSLRLSCAASGSISSLNAMGWYRQAPGKERELVADISASGRTNY +pdb_id=6mxt, cha... QVQLQESG-GGLVQPGGSLRLSCAASGFAFSSYELRWYRQAPGKQHELVAGITTGGNTYY + +target ADSVKGRFTISRDNAKNTVSLQMNSLKPEDTAVYYCNAVGGTYYYDEYDYWGQGTQVTVS +pdb_id=6mxt, cha... ADSVKGRFTISRDNAKNTVYLQMSNLRPEDTAVYACNANWD-L---LSDYWGQGTQVTVS + +Starting modelling based on a raw model. +Removed 0 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Trying to merge 3 gap(s) with distance 0. +Merged gap A.GLY101-(T)-A.TYR103 and A.TYR103-(YYD)-A.GLU107 into A.GLY101-(TYYYD)-A.GLU107 +Trying to fill 2 gap(s) by database. +Resolved A.GLY8-(G)-A.GLY10 by filling A.VAL5-(ETGG)-A.GLY10 (61 candidates, BB_DB) +Resolved A.GLY101-(TYYYD)-A.GLU107 by filling A.GLY101-(TYYYDE)-A.TYR108 (189 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.26862e+07) +No more stereo-chemical problems -> final energy: 4573.45 + + +Build model with the following alignment: +target HHHHHHTGLDLGAASSFGALAPQGVANAGATVINGDMG-TTGTSITGFPPGLITGQLHIN +pdb_id=6eio, cha... ----------LGSANNFAVIAGSSVTNTGATNITGDLGLSPGTSIGGFPPGILNGTLHIN + +target DDTSTQAFADSRTAFVAGQALIATVDQA-GTATLGGNTFVAGVYKYDSAVGL-DGVLTLD +pdb_id=6eio, cha... DAIANQAKLDITTAYNDAAARV-ASDMVTISGNIGGLTLTPGLYKSTSSLAVSSGDVTFD + +target GAGDASSVWVFQLATTLVTYASSSIILTNGAKANNVFWIVGSSATLGTYSHLEGNVIANA +pdb_id=6eio, cha... ALGDPSAIFVIQIASTLTTTPGRKVLLSGGALASNIYWQVSSSASFGTTTSFKGTVIALE + +target LIAAQTGATINGALLA-GSAVTLDSNTVTVQNSASKLVRSAKFFKV +pdb_id=6eio, cha... SITFDTGATLEGRALARNGAVTMEGNTFVLP--------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 5). +Initialized default backbone scoring for modelling. +Trying to merge 5 gap(s) with distance 0. +Trying to fill 5 gap(s) by database. +Resolved A.GLY38-()-A.THR39 by filling A.GLY38-(TTG)-A.THR42 (77 candidates, BB_DB) +Resolved A.ILE81-(A)-A.THR83 by filling A.ALA79-(LIAT)-A.VAL84 (119 candidates, BB_DB) +Resolved A.ALA87-()-A.GLY88 by filling A.ALA82-(TVDQA)-A.GLY88 (210 candidates, BB_DB) +Resolved A.LEU110-()-A.ASP111 by filling A.GLY109-(LDGV)-A.LEU114 (42 candidates, BB_DB) +Resolved A.ALA193-()-A.GLY194 by filling A.LEU192-(AGSAV)-A.THR198 (41 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.32501e+11) +No more stereo-chemical problems -> final energy: 19471.7 + + +Build model with the following alignment: +target MQIFIKTLTGKTITAETEPAETVADLKQKIADKEGVPVDQQRLIFAGKQLEDSKTMADYN +pdb_id=4pyu, cha... IEVVCNDRLGKKVRVKCNTDDTIGDLKKLIAAQTGTRWNKIVLKKWYTIFKDHVSLGDYE + +target IQKESTLHMVLRLRGG +pdb_id=4pyu, cha... IHDGMNLELYY----- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 17420.5) +No more stereo-chemical problems -> final energy: 6131.14 + + +Build model with the following alignment: +target TYFSFWNKFSSNADINTMMLNNNADQLEPFDRADIIQDLPDFTGMNVVDVGAGIGRFTTT +pdb_id=4krg, cha... -FKTFWDKYSDKPDTNSMMLNQTAQDLEASDRADILSSLPHLTNKDVVDIGAGIGRFTTV + +target FAQRAKHVVSSDFIDSFIEKNKERNAAFENITYQVSDALGLQVDPQSTDLVFTNWLLMYL +pdb_id=4krg, cha... LAETARWVLSTDFIESFIEKNQERNAHMGNISYQIGDAVHLQMDEKSVDLVFTNWLMMYL + +target NEQECVRFLMKTMEWLKPGGYLHVRESCTEPSTGKSKTGSMHSDKKANPTHYRYSSVYLQ +pdb_id=4krg, cha... SDREVIEFLLNAMRWLRADGYIHLRESCSEPSTGRLKTATMHSAVDANPTHYRFSSLYIK + +target LLKELRWTDARGMQWRFNVLWAKSVPTYVERVLNWRQVHWLCVKVPAQDGGISNEKALIS +pdb_id=4krg, cha... LLRAIRYRDSDGKMWKFDVQWSCSVPTYIRRCNNWRQVHWLTKKVPAVGDEETSVDDLLN + +target A-MGRWKIIQDH-TEYLLNGKTSWATDVINNVISKVDFANNNLPLYVYSPRVVSPFVFVD +pdb_id=4krg, cha... LFSQIWPAEQKTWDEKLDNEKYSWTDKIFSNAIDDEV-VPKNSTAYVFTPRQRSPFLHVN + +target SHNIAAMTGLSVWAVETNPLFYRHMLNRCVEAKDRRVQYGWNADLQSSINDWGLKKARFG +pdb_id=4krg, cha... SHLLAEKFTCNVWNVETKEYLYRTSLTKANNQKDQRVRFGWNESLSSSIDYWNQRDASFD + +target GVIATELFMANSDTSLMALKEILDDNANIFTIEPALSI--EDFKENVVVPENMEMIAITD +pdb_id=4krg, cha... CMVATELLATCDDESINSIASIMKPEAKVVLLEPVSGIDETSVRQRMTT-CGFKNITIVD + +target VSAYVVCREQKQAFDSPNQPCWLLVHARLL +pdb_id=4krg, cha... VTQESL-NAEVSFIKDHN------------ + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 6). +Initialized default backbone scoring for modelling. +Closed: A.ALA241-()-A.MET242 by relaxing A.SER240-(AMG)-A.ARG244 +Closed: A.HIS251-()-A.THR252 by relaxing A.ASP250-(HT)-A.GLU253 +Trying to merge 4 gap(s) with distance 0. +Trying to fill 4 gap(s) by database. +Resolved A.ASP275-(F)-A.ALA277 by filling A.LYS273-(VDFA)-A.ASN278 (51 candidates, BB_DB) +Resolved A.ILE396-()-A.GLU397 by filling A.PRO392-(ALSI)-A.GLU397 (169 candidates, BB_DB) +Resolved A.VAL405-(P)-A.GLU407 by filling A.VAL405-(PENME)-A.MET411 (129 candidates, BB_DB) +Resolved A.VAL422-(C)-A.ARG424 by filling A.TYR420-(VVCR)-A.GLU425 (41 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.29217e+07) +Perform energy minimization (iteration 2, energy: 15988.1) +No more stereo-chemical problems -> final energy: 12828.3 + + +Build model with the following alignment: +target GSSHHHHHHSGDPASMIINNRNESQPRRVVVTGLGVVAPTGVGVNEFWNNIHNGKSGVSK +pdb_id=4na1, cha... ------------------------DFEPVAIVGISGRFPGAMDIDEFWKNLEEGKDSITE + +target Y-----EWG--R-----ERFGFKSGAIGQV-----YGSDGNNKEF-VLKSER----KYLQ +pdb_id=4na1, cha... VPKDRWDWREHYGNPDTDVNKTDIKWGGFIDGVAEFDPL----FFGISPREADYVDPQQR + +target FALDAAEMAMQDANLRPSDIDGRRFGVAIATAIADAAGMEECLLRITKGGKENIHPDLIK +pdb_id=4na1, cha... LLMTYVWKALEDAGCSPQSLSGTGTGIFIGTGNTGYKDLFH------RAN-LPIEGHAAT + +target SEDYDSFDFSSAATSVAKKYGASMSVSNISTGCAAGLDALGIAMEHIRYGRADIMLAGAS +pdb_id=4na1, cha... ----GHMIPSVGPNRMSYFLNIHGPSEPVETACSSSLVAIHRAVTAMQNGDCEMAIAGGV + +target EAPLCPLSIGSFEALGALSSRELENQQAATCPFSLERDGFVIAEGCGILILESYEHAKQR +pdb_id=4na1, cha... NTILTEEAHISYSKAGMLS------TDGRCKTFSADANGYVRGEGVGMVMLKKLEDAERD + +target GAHIYAELAGYASVNNAYHMTDLPADGMAMARCIDMALKDAQISPSTVNYISAHGSSTAQ +pdb_id=4na1, cha... GNHIYGVIRGTAENHGGRANTLTSPNPKAQADLLVRAYRQADIDPSTVTYIEAHGTGTEL + +target NDINESNAIKFVLGES------------AFGIPINSLKSMTGHALAAANAIESVALCLEI +pdb_id=4na1, cha... GDPIEINGLKAAFKELSNM------DVPDHRCGIGSVKSNIGHLELAAGISGLIKVLLQM + +target EKQYVHPTINYQTPDPDCDLD----YIPNQGCSYP----------IKTALKLSSGFSGIH +pdb_id=4na1, cha... KHKTLVKSLHCETLNPYLQLTDSPFYIVQEKQEWKSVTDRDGNELPRRAGISSFGIGGVN + +target SVIVMRAVDNA +pdb_id=4na1, cha... AHIVIEEY--- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 14). +Initialized default backbone scoring for modelling. +Trying to merge 14 gap(s) with distance 0. +Merged gap A.GLY64-()-A.ARG65 and A.ARG65-()-A.GLU66 into A.GLY64-(R)-A.GLU66 +Trying to fill 13 gap(s) by database. +Resolved A.TYR61-()-A.GLU62 by filling A.SER59-(KYEW)-A.GLY64 (85 candidates, BB_DB) +Resolved A.GLY64-(R)-A.GLU66 by filling A.GLY64-(RERFG)-A.PHE70 (47 candidates, BB_DB) +Failed at loop insertion (A.VAL78-()-A.TYR79), only 0 candidates +Resolved A.ASP82-(GNNK)-A.GLU87 by filling A.ASP82-(GNNKEF)-A.VAL89 (50 candidates, BB_DB) +Resolved A.ARG94-()-A.LYS95 by filling A.ARG94-(KYLQ)-A.PHE99 (106 candidates, BB_DB) +Resolved A.GLU139-(CLLRIT)-A.LYS146 by filling A.GLU138-(ECLLRITKG)-A.GLY148 (49 candidates, BB_DB) +Resolved A.GLY148-(K)-A.GLU150 by filling A.GLY148-(KEN)-A.ILE152 (154 candidates, BB_DB) +Resolved A.LYS158-(SEDY)-A.ASP163 by filling A.LEU156-(IKSEDYD)-A.SER164 (45 candidates, BB_DB) +Resolved A.SER237-(SRELEN)-A.GLN244 by filling A.SER237-(SRELENQQAA)-A.THR248 (42 candidates, BB_DB) +Resolved A.SER354-()-A.ALA355 by filling A.LEU351-(GESAF)-A.GLY357 (113 candidates, BB_DB) +Resolved A.ASP407-()-A.TYR408 by filling A.ASP405-(LDY)-A.ILE409 (73 candidates, BB_DB) +Resolved A.PRO417-()-A.ILE418 by filling A.SER415-(YPIK)-A.THR420 (230 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Resolved A.VAL78-()-A.TYR79 by filling A.VAL78-(YGSDGN)-A.ASN85 (110 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.7317e+20) +Perform energy minimization (iteration 2, energy: 40146.7) +No more stereo-chemical problems -> final energy: 28993.9 + + +Build model with the following alignment: +target MAQSVEESGGRLVTPGTPLTLACTVSGFSL-NTYSMFWVRQA-PGKGLQWIGIISNFGVI +pdb_id=4p48, cha... ----LTQPSSVSANPGGTVEITCSGGGRYYDGSYYYGWYQQKSPGSAPVTVIYENT---- + +target YYATWAKGRFTISKTSTTVDLKITSPTTEDTATYFCVRKYGSEWGGDLWGPGTLVTVSSV +pdb_id=4p48, cha... KRPSNIPSRFSGSKSGSTATLTITGVRAEDEAVYYCGSADDNM-NPTIFGAGTTLTVLG- + +target SRGGGGSGGGGSGGGGSELDMTQTPASVSEPVGGTVTIKCQASQSI-S-SYLAWYQQKPG +pdb_id=4p48, cha... -----------------ALTLDESG-GGLQTPGGALSLVCKASGFTFSSYGMQWVRQAPG + +target QRPRLLIYETST-----LASGVPSRFKGS--GSGTEFTLTISDLECADAATYYCQSTYEN +pdb_id=4p48, cha... KGLEWVAGIQNDDTGTYYGAAVKGRATISRDNGQSTVRLQLNNLRAEDTGTYYCAKDASS + +target ------PTYVSFGGGTEVGVKSSSTVSSHHHHHH +pdb_id=4p48, cha... DGGYGGDSIDAWGHGTEVIVSS------------ + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 11). +Initialized default backbone scoring for modelling. +Closed: A.ALA41-()-A.PRO42 by relaxing A.GLN40-(AP)-A.GLY43 +Closed: A.ILE164-()-A.SER165 by relaxing A.SER161-(QSI)-A.SER165 +Closed: A.SER165-()-A.SER166 by relaxing A.ILE164-(SSY)-A.LEU168 +Trying to merge 8 gap(s) with distance 0. +Trying to fill 8 gap(s) by database. +Resolved A.LEU30-()-A.ASN31 by filling A.PHE28-(SLN)-A.THR32 (47 candidates, BB_DB) +Resolved A.ASN54-(FGVI)-A.TYR59 by filling A.ILE52-(SNFGVI)-A.TYR59 (50 candidates, BB_DB) +Resolved A.GLU101-(W)-A.GLY103 by filling A.GLY99-(SEWG)-A.GLY104 (60 candidates, BB_DB) +Failed at loop insertion (A.SER117-(VSRGGGGSGGGGSGGGGS)-A.GLU136), only 0 candidates +Resolved A.PRO143-(A)-A.SER145 by filling A.THR142-(PASV)-A.SER147 (77 candidates, BB_DB) +Resolved A.THR188-()-A.LEU189 by filling A.TYR184-(ETST)-A.LEU189 (172 candidates, BB_DB) +Resolved A.SER200-()-A.GLY201 by filling A.SER200-(GSGT)-A.GLU205 (91 candidates, BB_DB) +Resolved A.ASN229-()-A.PRO230 by filling A.THR226-(YENPT)-A.TYR232 (133 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER117-(VSRGGGGSGGGGSGGGGS)-A.GLU136), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER117-(VSRGGGGSGGGGSGGGGS)-A.GLU136), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER117-(VSRGGGGSGGGGSGGGGS)-A.GLU136), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER117-(VSRGGGGSGGGGSGGGGS)-A.GLU136), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.SER117-(VSRGGGGSGGGGSGGGGS)-A.GLU136), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.SER117-(VSRGGGGSGGGGSGGGGS)-A.GLU136 by filling A.SER117-(VSRGGGGSGGGGSGGGGSE)-A.LEU137 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 4.82129e+23) +Perform energy minimization (iteration 2, energy: 33886.5) +Perform energy minimization (iteration 3, energy: 24168.1) +No more stereo-chemical problems -> final energy: 21740.5 + + +Build model with the following alignment: +target SEYQDGKEFGIGDLVWGKIKGFSWWPAMVVSWKATSKRQAMSGMRWVQWFGDGKFSEVSA +pdb_id=1khc, cha... ------------------------------------------------------------ + +target DKLVALGLFSQHFNLATFNKLVSYRKAMYHALEKARVRAGKTFPSSPGDSLEDQLKPMLE +pdb_id=1khc, cha... ------------------------------------------------------------ + +target WAHGGFKPTGIEGLKPNSEYQDGKEFGIGDLVWGKIKGFSWWPAMVVSWKATSKRQAMSG +pdb_id=1khc, cha... -----------------TEYQDDKEFGIGDLVWGKIKGFSWWPAMVVSWKATSKRQAMPG + +target MRWVQWFGDGKFSEVSADKLVALGLFSQHFNLATFNKLVSYRKAMYHALEKARVRAGKTF +pdb_id=1khc, cha... MRWVQWFGDGKFSEISADKLVALGLFSQHFNLATFNKLVSYRKAMYHTLEKARVRAGKTF + +target PSSPGDSLEDQLKPMLEWAHGGFKPTGIEGLKPN +pdb_id=1khc, cha... SSSPGESLEDQLKPMLEWAHGGFKPTGIEGLKPN + +residue A.THR4 is missing atoms N, CA, O +A.THR4 has incomplete backbone. skipping +residue A.ASN140 is missing atoms CA, C, O +A.ASN140 has incomplete backbone. skipping +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 26272.9) +No more stereo-chemical problems -> final energy: 8904.08 + + +Build model with the following alignment: +target MAHHHHHHMNHDQSHALFSRAQQLLPGGVNSPVRAFKSVGGEPFFVERADGAYLYDVDGN +pdb_id=4zm4, cha... -------------NAESLDGIKSVIAGGVSSSMRAA-AV-PLPLVVRSAGGCLLRDVEDG + +target RYIDYVGSWGPMIVGHNHPAVRQAVKKAIDNGLSFGAPCAGEVTMAETITRLVPSCEMVR +pdb_id=4zm4, cha... EIIDLNMGYGPHLFGYADREVLDAVADQFAKGHMTGLPHELDARAGALIAELVPGVEQVR + +target MVNSGTEATLSAIRLARGATGRNRIVKFEGCYHGHGDSFLVKAGSGM------LTLGVPT +pdb_id=4zm4, cha... FANSGTEAVASALRLARATTGRTLVVTFEGHYHGWSETVLRAG---------RPTDVVPG + +target SPGVPAGLSELTLTLPYNDFEAATALFEQQGDDIAGLIIEPVVGNANCIPPREGYLQHLR +pdb_id=4zm4, cha... ALGMIPEALAHTVQLGWNDPDALRELFARDGDRIAAVIVEPVLANAGVIPPAPGFLQLLR + +target ALCTKHGALLIFDEVMTGFRVALGGAQAHYGITPDLTTFGKIIGGGMPVGAYGGRRELMQ +pdb_id=4zm4, cha... ELTGRSGAMLVFDEVITGFRVARGGAQERYGVEPDLTVLSRVMGGGFPVAAFGGRRHAMR + +target QIAPAGPIYQAGTLSGNPVAMAAGLAMLELVQQ-PGFHADLAERTARLCAGLEAAAADAG +pdb_id=4zm4, cha... MLAS-NEAHHAGVYAGNHAALRAVVAMLGKIRSLPDLYERLEDTGQYMEDTVREVFATEK + +target VAVTTTRVGAMFGLFFTS---E---KVETYAQATAC-DIPAFNRFFHAMLEQGVFLAPSA +pdb_id=4zm4, cha... RPVHINRVGTLMSVALLK-------EPRDLRQLAALVDFPRHRRLQTLAQKEGVYFHPNA + +target YEAGFLSSAHDDAVIEATLAAARVAFRAAKG +pdb_id=4zm4, cha... LEPWFLSTAHTRDVIDKVAGALQRSLVGL-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 7). +Initialized default backbone scoring for modelling. +Closed: A.GLN327-()-A.PRO328 by relaxing A.VAL325-(QQ)-A.PRO328 +Trying to merge 6 gap(s) with distance 0. +Trying to fill 6 gap(s) by database. +Resolved A.PHE36-(K)-A.SER38 by filling A.VAL33-(RAFKS)-A.VAL39 (96 candidates, BB_DB) +Resolved A.VAL39-(G)-A.GLY41 by filling A.LYS37-(SVGG)-A.GLU42 (44 candidates, BB_DB) +Resolved A.ALA163-(GSGM)-A.LEU168 by filling A.VAL161-(KAGSGM)-A.LEU168 (40 candidates, BB_DB) +Resolved A.PRO298-(A)-A.GLY300 by filling A.PRO298-(AGPIY)-A.GLN304 (96 candidates, BB_DB) +Resolved A.SER371-(E)-A.LYS373 by filling A.LEU367-(FFTSEK)-A.VAL374 (42 candidates, BB_DB) +Resolved A.CYS383-()-A.ASP384 by filling A.ALA380-(TAC)-A.ASP384 (83 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 9.6959e+16) +Perform energy minimization (iteration 2, energy: 25594.1) +No more stereo-chemical problems -> final energy: 20906.3 + + +Build model with the following alignment: +target GSMDQPAGLQVDYVFRGVEHAVRVMVSGQVLELEVEDRMTADQWRGEFDAGFIEDLTHKT +pdb_id=1lbj, cha... ------------------------------------------------------------ + +target GNFKQFNIFCHMLESALTQSSESVTLDLLTYTDLESLRNRKMGGRPGSLAPRSAQLNSKR +pdb_id=1lbj, cha... -------------------------VPIFTYGELQRMQEK-------------------- + +target YLILIYSVEFDRIHYPLPLPYQGKP +pdb_id=1lbj, cha... ------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 540.412) +No more stereo-chemical problems -> final energy: -1639.08 + + +Build model with the following alignment: +target MAHHHHHHMNDYRIESDLIGELKVPVNAYYGVQTQRAIDNFKISN--DHLSDHPEFIKAF +pdb_id=3e04, cha... -----------FRIEYDTFGELKVPNDKYYGAQTVRSTMNFKIGGVTERM--PTPVIKAF + +target AFVKKAAAQTNFELGLLDEIINKNIATACDEIIAGKMHKEFPTDMIQGGAGTSMNMNANE +pdb_id=3e04, cha... GILKRAAAEVNQDYG-LDPKIANAIMKAADEVAEGKLNDHFPLVVWQTGSGTQTNMNVNE + +target VIANRALELMGHQKGEYQFCSPNDHVNLSQSTNDAYPTAIRIALYNLNK-TLVERLELLI +pdb_id=3e04, cha... VISNRAIEMLGGELGSKIPVHPNDHVNKSQSSNDTFPTAMHIAAAIEVHEVLLPGLQKLH + +target QSFRKKADDLKDVIKMGRTQLQDAVPMTMGQEFNAFANTLQEEIARLNTNADLFLETNMG +pdb_id=3e04, cha... DALDAKSKEFAQIIKIGRTHTQDAVPLTLGQEFSGYVQQVKYAMTRIKAAMPRIYELAAG + +target ATAIGTGLNAHPDYAVKCTENLAKISGADVVLASDLVEATPDTGAYVIYSSAMKRMAVKL +pdb_id=3e04, cha... GTAVGTGLNTRIGFAEKVAAKVAALTGLPFVTAPNKFEALAAHDALVELSGAMNTTACSL + +target SKICNDLRLLASGPRAGLYEINLPKMQPGSSIMPGKVNPVIPEVVNQVCFKVIGNDLTVT +pdb_id=3e04, cha... MKIANDIRFLGSGPRSGLGELILPENEPG-----GKVNPTQCEAMTMVAAQVMGNHVAVT + +target FAAEAGQLQLNVMEPVLTQSIMESIRFLKNAMDTLREKCIDGITANKEICLNMVKNSIGI +pdb_id=3e04, cha... VGGSNGHFELNVFKPMMIKNVLHSARLLGDASVSFTENCVVGIQANTERINKLMNESLML + +target VTALNPYIGYKNSTKIAKEALDTGKSVYDLVLEHELLSKEKLDEILAPENMLNPHTKF +pdb_id=3e04, cha... VTALNPHIGYDKAAKIAKTAHKNGSTLKETAIELGYLTAEQFDEWVKPKDMLGP---- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 5). +Initialized default backbone scoring for modelling. +Closed: A.LYS167-()-A.THR168 by relaxing A.ASN166-(KT)-A.LEU169 +Trying to merge 4 gap(s) with distance 0. +Trying to fill 4 gap(s) by database. +Resolved A.ASN45-()-A.ASP46 by filling A.ILE43-(SND)-A.HIS47 (72 candidates, BB_DB) +Resolved A.LEU48-(SD)-A.HIS51 by filling A.ASP46-(HLSDH)-A.PRO52 (95 candidates, BB_DB) +Resolved A.GLY73-(L)-A.LEU75 by filling A.LEU72-(GLLD)-A.GLU77 (130 candidates, BB_DB) +Resolved A.GLY326-(SSIMP)-A.GLY332 by filling A.GLY326-(SSIMP)-A.GLY332 (70 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.04051e+14) +Perform energy minimization (iteration 2, energy: 29693.8) +No more stereo-chemical problems -> final energy: 24873 + + +Build model with the following alignment: +target QLINTNGSWHINSTALNCNESLNTGWLAGLFYQHKFDSSGCPKTE--------------- +pdb_id=6mej, cha... QLINTNGSWHLNRTALNCNDSLNTGWLAGLFYHHKFNSSGCPERMASCRPLTDFDQGWGP + +target ---------------VHY-PRPCGIVPAKSVCGPVYCFTPSPVVVGTTDRSGAPTYSWGA +pdb_id=6mej, cha... ISHANGSGPDQRPYCWHYPPRPCGIVPAKTVCGPVYCFTPSPVVVGTTDRAGAPAYNWGE + +target NDTDVFVLNNT----GNWFGCTWMNSTGFTKVCGAPPGG-----------PTD------- +pdb_id=6mej, cha... NDTDVFVLNNTRPPLGNWFGCTWMNSTGFTKACGAPPCAI-------LYCPTDCFRKHPE + +target -----GGSGPWITPRCMVDYPYRLWHYPCTINYTIFKVRMYVGGVEHRLEAACN +pdb_id=6mej, cha... ATYSRCGSGPWITPRCLVDYPYRLWHYPCTINYTVFKIRMYVGGVEHRLEAACN + +Starting modelling based on a raw model. +Removed 0 terminal gap(s). +Trying to close small deletions (no. of gap(s): 5). +Initialized default backbone scoring for modelling. +Closed: A.THR100-()-A.GLY101 by relaxing A.THR100-(G)-A.ASN102 +Trying to merge 4 gap(s) with distance 0. +Trying to fill 4 gap(s) by database. +Resolved A.GLU45-()-A.VAL46 by filling A.CYS41-(PKTE)-A.VAL46 (78 candidates, BB_DB) +Resolved A.TYR48-()-A.PRO49 by filling A.THR44-(EVHY)-A.PRO49 (64 candidates, BB_DB) +Resolved A.GLY124-()-A.PRO125 by filling A.PRO121-(PGGPTD)-A.GLY128 (45 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 4.48784e+12) +Perform energy minimization (iteration 2, energy: 13842.8) +No more stereo-chemical problems -> final energy: 12923.2 + + +Build model with the following alignment: +target SKDAEKLNDEIISLNIENSLLQDKLTALQAEYDKLIQRWLAKAQSEADAMNQGLA +pdb_id=3a7p, cha... NKNTERLNAALISGTIENNVLQQKLSDLKKEHSQLVARWLKKTEKETEAM----- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 10434) +No more stereo-chemical problems -> final energy: 3335.64 + + +Build model with the following alignment: +target EEKDPLWLYKVLLTKGIEVWFDIKLEKYGIKRNNRVDYIAKSSLQQIVFEIIGKTPKNIA +pdb_id=1tue, cha... ------------------------------------------------------------ + +target VPTYIGAYEPSKPEKWEEEGIKYINLFKPTPLMKVKPVKEMPEIVKNLLLNLFDYDAKSM +pdb_id=1tue, cha... --------------------------------------GGDWRPIVQFLRYQQ----IEF + +target GLFINWLAFIYQYKERTGVAWIFMGKQGTGKGLLVDLLKKIFEEHMSSNITDANLDSQFN +pdb_id=1tue, cha... ITFLGALKSFLKGTPKKN-CLVFCGPANTGKSYFGMSFIHFIQGAVISFVN---STSHFW + +target -PYLYNKLIVHLNEVSADNRKSRMLVKNRLKTWITDETLYINRKNMKEVEIKNFCNFIIN +pdb_id=1tue, cha... LEPLTDTKVAMLDDATTT--CWTYF-DTYMRNALDGNPISID----PLIQLK-CPPILLT + +target SNETIPVDIEDS----DRRFNVIECNNVLKEQEWWTTESYQEILNNAEGFAKYLAGIKVD +pdb_id=1tue, cha... TNIHPAK--DNRWPYLESRITVFEFPNAFP------------------------------ + +target RSKVNEVVMSEKKKAIVETTESVLKQIAKALTDRDIEWFLDNGLEGVVEKNIVNDFQWEE +pdb_id=1tue, cha... ------------------------------------------------------------ + +target LQEAITTGVIPNKYLMIIVEQILGDSKTITWIKRNIITPYQVGETTVVKMAGKPIRAIVV +pdb_id=1tue, cha... ------------------------------------------------------------ + +target G +pdb_id=1tue, cha... - + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 10). +Initialized default backbone scoring for modelling. +Trying to merge 10 gap(s) with distance 0. +Trying to fill 10 gap(s) by database. +Resolved A.PHE113-(DYDA)-A.LYS118 by filling A.LEU112-(FDYDAK)-A.SER119 (47 candidates, BB_DB) +Resolved A.GLY138-(V)-A.ALA140 by filling A.LYS134-(ERTGV)-A.ALA140 (62 candidates, BB_DB) +Resolved A.THR171-(DAN)-A.LEU175 by filling A.ILE170-(TDANL)-A.ASP176 (59 candidates, BB_DB) +Resolved A.ASN180-()-A.PRO181 by filling A.SER177-(QFN)-A.PRO181 (47 candidates, BB_DB) +Resolved A.ASP197-(NR)-A.LYS200 by filling A.VAL194-(SADNR)-A.LYS200 (48 candidates, BB_DB) +Resolved A.LEU204-(V)-A.LYS206 by filling A.SER201-(RMLV)-A.LYS206 (53 candidates, BB_DB) +Resolved A.ASN221-(RKNM)-A.LYS226 by filling A.ASN221-(RKNMK)-A.GLU227 (130 candidates, BB_DB) +Resolved A.LYS231-(N)-A.PHE233 by filling A.ILE230-(KNFC)-A.ASN235 (44 candidates, BB_DB) +Resolved A.VAL246-(DI)-A.GLU249 by filling A.PRO245-(VDIED)-A.SER251 (48 candidates, BB_DB) +Resolved A.SER251-()-A.ASP252 by filling A.GLU249-(DSD)-A.ARG253 (64 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.71641e+14) +No more stereo-chemical problems -> final energy: 11120.5 + + +Build model with the following alignment: +target MPFTIDSARGIFPETLTADSVPATIARFNQLSAEDQLALIWFAYLEMGKTITIAAPGAAN +pdb_id=5hgr, cha... --ITIDSARRIFPNTLQADAVPALTARFNQLSAEDQLAWTWFAFLEMGKTITVAAPGAAS + +target MVFAENTLNELKQMSFQEQTQVMCDLANRADTPICRTYAIWSVNIKLGFWYRLAEWMEQG +pdb_id=5hgr, cha... MQFAEGILKQIKEMTFEEQTQVMCDLANHTDTPICRTYATWSPNIKLGFWNQLGEWMEQG + +target IVAPIPQGYRLSANAAAVLQAIRELDAGQQITVLRNSVVDMGYDPSKLGSYTKVSEPVAP +pdb_id=5hgr, cha... AVAPIPAGYQLSANANAVLETLKSLDQGQQITVLRSSVVDMGFDAAKLDGYTRVAEPLVA + +target PKEMAKRTPVTIEGIDNPTILSYMDNLNANDFDALIELFTPDGALQPPFQKPIAGKEAVY +pdb_id=5hgr, cha... PKDISQRVQVTIEGINNSTVLNYMNNLNANDFDELIKLFVEDGALQPPFQRPIVGKDAIL + +target RFFREDCQNLKLIPQRGVSEAVEDGYTQIKVTGTVQTPWFGASVGMNMAWRFLLTPENKI +pdb_id=5hgr, cha... RFFREECQNLNLLPERGVAEPADDGYTQVKVTGKVQTPWFGAAVGMNMAWRFLLNPQGKI + +target FFVAIDLLASPKELLNLVRHHHHHHH +pdb_id=5hgr, cha... FFVAIDLLASPKELLNL--------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 696562) +No more stereo-chemical problems -> final energy: 13938.9 + + +Build model with the following alignment: +target SSASLLEKQSTGGAIARVGFGYQDAFVLRSLPLWLSQSAFSHIVSEALSDIEVCYFSSEK +pdb_id=6ohz, cha... ------------------------------------------------------------ + +target SLHVMYEAKNHSLTATEFWDEIRRFKSLFDTHPKNFIWFNLVCPSYNTAISPLISKIDRL +pdb_id=6ohz, cha... ------------------------------------------------------------ + +target RGVGSSYDDDSSVSVNGRSEYLDWCVGKKIDFSLAEFALDYVGFITFNSENSESIFLSEI +pdb_id=6ohz, cha... --------------------------------------RQSVDIITQNLKDAKTFPLGQL + +target QDTINIELLRSQVKQLKDQFKNLISRSSFGPIYRKDFENFICHALEEDRSQWLLDPIKIN +pdb_id=6ohz, cha... EEEI-------------------------------------------------------- + +target LSASSSQYQDLNLDISDFNGPDRAQKTSSDWNSLIKKAVSIGDFIHNSGDRRTLLIDGKQ +pdb_id=6ohz, cha... ------------------------------------------------------------ + +target RMSTACMLGYVFSATRNFLLEIEHNGLIYRTDDHKQKEGQFFTKIEAVEPQGETEAIVAI +pdb_id=6ohz, cha... ------------------------------------------------------------ + +target GFPTAIGKDIDSTINEVKSLPRLNLESSHAIDNMETLNLAVREAKSALVSFKSENKLSKL +pdb_id=6ohz, cha... ------------------------------------------------------------ + +target HLFIKAPSVFAMVLGHRLNGICDIQLYDWVDGQYIPTAELNL +pdb_id=6ohz, cha... ------------------------------------------ + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 6694.61) +No more stereo-chemical problems -> final energy: 3395.99 + + +Build model with the following alignment: +target MSVYGLQRLYIAGAHADATSGKTFDTFDPATGELLARVQQASADDVDRAVASAREGQREW +pdb_id=3r31, cha... LKAQPKASHFIDGDYVEDNTGTPFESIFPATGEMIAKLHAATPAIVERAIASAKRAQKEW + +target AAMTAMQRSRILRRAVELLRERNDALAELEMRDTGKPIAETRAVDIVTGADVIEYYAGLA +pdb_id=3r31, cha... AAMSPMARGRILKRAADIMRERNDALSTLETLDTGKPIQETIVADPTSGADAFEFFGGIA + +target TA-IEGLQVPLRPESFVYTRREPLGVCAGIGAWNYPIQIACWKSAPALAAGNAMIFKPSE +pdb_id=3r31, cha... PSALNGDYIPLG-GDFAYTKRVPLGVCVGIGAWNYPQQIACWKAAPALVAGNAMVFKPSE + +target VTPLSALKLAEIYTEAGVPAGVFNVVQGDGSVGALLSAHPGIAKVSFTGGVETGKKVMSL +pdb_id=3r31, cha... NTPLGALKIAEILIEAGLPKGLFNVIQGDRDTGPLLVNHPDVAKVSLTGSVPTGRKVAAA + +target AGASSLKEVTMELGGKSPLIVFDDADLDRAADIAVTANFFSAGQVCTNGTRVFVQQAVKD +pdb_id=3r31, cha... AAG-HLKHVTMELGGKSPMIVFDDADIESAVGGAMLGNFYSSGQVCSNGTRVFVQKKAKA + +target AFVERVLARVARIRVGKPSDSDTNFGPLASAAQLDKVLGYIDSGKAEGAKLLAGGARLVN +pdb_id=3r31, cha... RFLENLKRRTEAMILGDPLDYATHLGPLVSKAQQEKVLSYIEKGKAEGATLITGGGIPNN + +target DHFASGQYVAPTVFGDCRDDMRIVREEIFGPVMSILSFETEDEAIARANATDYGLAAGVV +pdb_id=3r31, cha... V-AGEGAYVQPTVFADVTDDMTIAREEIFGPVMCVLDFDDEDEVLARANATEFGLAGGVF + +target TENLSRAHRAIHRLEAGICWINTWGESPAEMPVGGYKQSGVGRENGITTLEHYTRIKSVQ +pdb_id=3r31, cha... TADLARAHRVVDGLEAGTLWINTYNLCPVEIPFGGSKQSGFGRENSAAALEHYSELKTVY + +target VELGRYQPVFGHHHHHH +pdb_id=3r31, cha... VST-------------- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Trying to merge 4 gap(s) with distance 0. +Trying to fill 4 gap(s) by database. +Resolved A.ALA122-()-A.ILE123 by filling A.ALA122-(IE)-A.GLY125 (49 candidates, BB_DB) +Resolved A.ARG131-(P)-A.GLU133 by filling A.PRO129-(LRPE)-A.SER134 (87 candidates, BB_DB) +Resolved A.ALA242-(S)-A.SER244 by filling A.ALA242-(SSLK)-A.GLU247 (61 candidates, BB_DB) +Resolved A.ASP360-(H)-A.PHE362 by filling A.LEU357-(VNDH)-A.PHE362 (48 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 7.45973e+09) +Perform energy minimization (iteration 2, energy: 12641.4) +No more stereo-chemical problems -> final energy: 8875.12 + + +Build model with the following alignment: +target MMGMVFTGLMELIEDEFGYETLDTLLESCELQSEGIYTSVGSYDHQELLQLVVKLSEVSS +pdb_id=4u9b, cha... MKGIIFNVLEDMVVAQCGMSVWNELLEKHAPK-DRVYVSAKSYAESELFSIVQDVAQRLN + +target VPVTELVRLFGKKLFVELIEGHPEIANEMKDSFDLLSKIDSFIHVEVYKLYPQAELPKFT +pdb_id=4u9b, cha... MPIQDVVKAFGQFLFNGLASRHTDVVDKFDDFTSLVMGIHDVIHLEVNKLYHEPSLPHIN + +target CDRLGDNDIRLHYQSKRPFASFAEGLLDGCAEYFKEDFTISRTPETQDSETDVIFNITRA +pdb_id=4u9b, cha... GQLLPNNQIALRYSSPRRLCFCAEGLLFGAAQHFQQKIQISHDTCMHTGADHCMLIIELQ + +target PRGAENLYFQ +pdb_id=4u9b, cha... N--------- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.GLN32-(S)-A.GLU34 by filling A.CYS29-(ELQS)-A.GLU34 (108 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 9.86611e+12) +Perform energy minimization (iteration 2, energy: 13490.1) +No more stereo-chemical problems -> final energy: 12024.6 + + +Build model with the following alignment: +target MATANVAGAGGSGSEPTRIAILGKEDIIVDHGIWLNFVAHDLLQTLPSSTYVLITDTNLY +pdb_id=5swv, cha... ------------------------------------------------------------ + +target TTYVPPFQAVFEAAAPRDVRLLTYAIPPGEYSKSRETKAEIEDWMLSHACTRDTVIIALG +pdb_id=5swv, cha... ------------------------------------------------------------ + +target GGVIGDMIGYVAATFMRGVRFVQVPTTLLAMVDSSIGGKTAIDTPMGKNLIGAFWQPRRI +pdb_id=5swv, cha... ------------------------------------------------------------ + +target YIDLAFLETLPVREFINGMAEVIKTAAIWNETEFTALEENAAAILEAVRSKASSPAARLA +pdb_id=5swv, cha... ------------------------------------------------------------ + +target PIRHILKRIVLGSARVKAEVVSADEREGGLRNLLNFGHSIGHAYEAILAPQVLHGECVAI +pdb_id=5swv, cha... ------------------------------------------------------------ + +target GMVKEAELARYLGVLRPSAVARLTKLIASYDLPTSVHDKRIAKLSAGKECPVDVLLQKMA +pdb_id=5swv, cha... ------------------------------------------------------------ + +target VDKKNEGRKKKIVLLSAIGKTYEKKATVVDDRAIRLVLSPSVRVTPGVPKGLSVTVTPPG +pdb_id=5swv, cha... ------------------------------------------------------------ + +target SKSISNRALVLAALGEGTTRIHGLLHSDDVQYMLAAIEQLHGADFSWEDAGEILVVTGKG +pdb_id=5swv, cha... ------------------------------------------------------------ + +target GKLQASKEPLYLGNAGTASRFLTSVVALCAPSAVSSTVLTGNARMKVRPIGALVDALRAN +pdb_id=5swv, cha... ------------------------------------------------------------ + +target GVGVKYLEKEKSLPVEVDAAGGFAGGVIELAATVSSQYVSSILMAAPYAHQPVTLRLVGG +pdb_id=5swv, cha... ------------------------------------------------------------ + +target KPISQPYIDMTIAMMASFGIKVERSAEDPNTYLIPKGVYKNPPEYVVESDASSATYPLAV +pdb_id=5swv, cha... ------------------------------------------------------------ + +target AAITGTTCTIPNIGSESLQGDARFAVEVLRPMGCAVEQTATSTTVTGPPIGTLKAIPHVD +pdb_id=5swv, cha... ------------------------------------------------------------ + +target MEPMTDAFLTAAVLAAVADGTTQITGIANQRVKECNRIAAMKDQLAKFGVQCNELEDGIE +pdb_id=5swv, cha... ------------------------------------------------------------ + +target VIGKPYQELRNPVEGIYCYDDHRVAMSHSVLSTISPHPVLILERECTAKTWPGWWDILSQ +pdb_id=5swv, cha... ------------------------------------------------------------ + +target FFKVQLDGEEDPTKRTTQSTQQVRKGTDRSIFIVGMRGAGKSTAGRWMSELLKRPLVDLD +pdb_id=5swv, cha... ------------------------------------------------------------ + +target AELERREGMTIPEIIRGERGWEGFRQAELELLQDVIKNQSKGYIFSCGGGIVETEAARKL +pdb_id=5swv, cha... ------------------------------------------------------------ + +target LIDYHKNGGPVLLVHRDTDQVVEYLMRDKTRPAYSENIREVYERRKPWFYECSNLQYHSP +pdb_id=5swv, cha... ------------------------------------------------------------ + +target HEDGSEALLQPPADFARFVKLIAGQSTHLEDVRAKKHSFFVSLTVPNVADALDIIPRVVV +pdb_id=5swv, cha... -----------------------------QKFKTKKRSTFLTLNYPRIEDALPTLRDVTV + +target GSDAVELRVDLLESYE-------PEFVARQVALLRAAAQVPIVYTVRTQSQGGKFPDEDY +pdb_id=5swv, cha... GCDAIEVRVDYLKDPKSSNGISSLDFVAEQISLLRCSTTLPIIFTIRTISQGGLFPNDKE + +target DLALRLYQTGLRSGVEYLDLEMTMPDHILQAVTDAKGFTSIIASHHDPQCKLSWKSGS-W +pdb_id=5swv, cha... EEAKELMLSAMRYGCDFVDVELGWSSETINILYQHKGYTKLIMSWHDLSGTWSWARPHEW + +target IPFYNKALQYGDVIKLVGVAREMADNFALTNFKAKMLAAHDNKPMIALNMGTAGKLSRVL +pdb_id=5swv, cha... MQKVELASSYADVIKLVGMANNLNDNLELEEFRTRITNSM-DIPLILFNMGRFGQLSRIL + +target NGFLTPVSHPALPSKAAPGQLSATEIRQALSLIGEIEPKSFYLFGKPISASRSPALHNTL +pdb_id=5swv, cha... NKFMTPVTHPLLPSKAAPGQLTVKQLNEARVLIGEILPEKFFLFGKPIKHSRSPILHSTA + +target FYKTGLPHHYSRFETDEASKALESLIRSPDFGGASVTIPLKLDIMPLLDSATDAARTIGA +pdb_id=5swv, cha... YELLGLPHTYEAFETDTVDE-VQKVLNLPDFGGANVTIPYKLSVMKFMDELSDEARFFGA + +target VNTIIPQTRDGSTTTLVGDNTDWRGMVHALLH-SSGSGSVVQRTAAPRGAAMVVGSGGTA +pdb_id=5swv, cha... VNTIIPIRI-GDKLVLRGDNTDWRGIYDTFANALDGVS---L----RDTNGLVIGAGGTS + +target RAAIYALHDLGFAPIWIVARSEERVAELVRGFD-GYDLRRMTSPH---QGKDN-MPSVVI +pdb_id=5swv, cha... RAAIYSLHRLGVSRIYLLNRTLANSYRVQDVFPPDYNIHIIDSDNIPSEELSSVTLSAVV + +target STIPATQPIDPSMREVIVEVLKHGHPSAEGKVLLEMAYQPPRTPLMTLAEDQGWRTVGGL +pdb_id=5swv, cha... STIPADIELPEKVASVIKALLAN---KADGGVFLDMAYKPLHTPLMAVASDLEWKCCNGL + +target EVLAAQGWYQFQLWTGITPLYEEARAAVMGEDSVELEHHHHHH +pdb_id=5swv, cha... EALVRQGLASFHLWTGMTAPFDAVYQKVI-------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 12). +Initialized default backbone scoring for modelling. +Closed: A.SER1191-()-A.TRP1192 by relaxing A.GLY1190-(SW)-A.ILE1193 +Closed: A.HIS1404-()-A.SER1405 by relaxing A.LEU1403-(HS)-A.SER1406 +Closed: A.ASP1464-()-A.GLY1465 by relaxing A.ASP1464-(GY)-A.ASP1467 +Trying to merge 9 gap(s) with distance 0. +Merged gap A.GLY1409-(SVV)-A.GLN1413 and A.GLN1413-(RTAA)-A.PRO1418 into A.GLY1409-(SVVQRTAA)-A.PRO1418 +Trying to fill 8 gap(s) by database. +Resolved A.GLU1096-()-A.PRO1097 by filling A.LEU1092-(ESYE)-A.PRO1097 (66 candidates, BB_DB) +Resolved A.HIS1232-(D)-A.ASN1234 by filling A.HIS1232-(DNK)-A.PRO1236 (44 candidates, BB_DB) +Resolved A.LYS1332-(A)-A.LEU1334 by filling A.GLU1329-(ASKA)-A.LEU1334 (105 candidates, BB_DB) +Resolved A.ARG1381-(D)-A.GLY1383 by filling A.THR1380-(RDGS)-A.THR1385 (109 candidates, BB_DB) +Resolved A.GLY1409-(SVVQRTAA)-A.PRO1418 by filling A.SER1408-(GSVVQRTAA)-A.PRO1418 (53 candidates, BB_DB) +Resolved A.HIS1475-()-A.GLN1476 by filling A.ARG1470-(MTSPH)-A.GLN1476 (147 candidates, BB_DB) +Resolved A.ASN1480-()-A.MET1481 by filling A.GLY1477-(KDNM)-A.PRO1482 (114 candidates, BB_DB) +Resolved A.HIS1509-(GHP)-A.SER1513 by filling A.HIS1509-(GHPSA)-A.GLU1515 (40 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 9.66372e+10) +Perform energy minimization (iteration 2, energy: 23910.7) +No more stereo-chemical problems -> final energy: 20389 + + +Build model with the following alignment: +target AIELSTDLINKFKDMNSSGNGRFIQATIVDETINIKAIEQGTSDFDADLD-LVLKYLVEG +pdb_id=2vac, cha... GIHATEELKEFFAKARA-GSVRLIKVVIEDEQLVLGASQEPVGRWDQDYDRAVLPLLDAQ + +target EPSYILFRTETRDDITNGYKWLLLAYIPDRAKVRMKMLYSSTKARFRTTLGGSTFLYEIH +pdb_id=2vac, cha... QPCYLLYRLDSQNA--QGFEWLFLAWSPDNSPVRLKMLYAATRATVKKEFGGGHIKDELF + +target GTVFSDFGKSGYEAFLRHE +pdb_id=2vac, cha... GTVKDDLSFAGYQKH---- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Closed: A.ASP50-()-A.LEU51 by relaxing A.LEU49-(DL)-A.VAL52 +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Resolved A.SER17-(S)-A.GLY19 by filling A.SER17-(SGNG)-A.ARG22 (65 candidates, BB_DB) +Resolved A.ASP73-(IT)-A.ASN76 by filling A.ARG71-(DDITN)-A.GLY77 (55 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.41669e+14) +Perform energy minimization (iteration 2, energy: 6637.3) +No more stereo-chemical problems -> final energy: 5270.61 + + +Build model with the following alignment: +target PTLEVYLPQGHSDERKASLIDGLTRATVDAIGAPAESVRILLTELPVSNIGLGG----KP +pdb_id=2aaj, cha... -LLKFDLFYGRTDAQIKSLLDAAHGAMVDAFGVPANDRYQTVSQHRPGEMVLEDTGLGYG + +target TPAALPVIIAILIAGRTEAQKEALIAHLSETSASVLDVSLQSTRVMIKDIPNTDFGLGG- +pdb_id=2aaj, cha... RSSAVVLLTV-ISRPRSESQKVCFYKLLTGALERDCGISPDDVIVALVENSDADWSFGRG + +target KTARALGR +pdb_id=2aaj, cha... RAEFLTG- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Closed: A.GLY115-()-A.LYS116 by relaxing A.GLY114-(GK)-A.THR117 +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Resolved A.GLY54-()-A.LYS55 by filling A.ILE50-(GLGGK)-A.PRO56 (136 candidates, BB_DB) +Resolved A.ALA66-(I)-A.LEU68 by filling A.ALA66-(ILIA)-A.GLY71 (103 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.31047e+11) +No more stereo-chemical problems -> final energy: 7684.08 + + +Build model with the following alignment: +target GPLGSRTSLIPTLGNLSNIILSILGKPVQEASAIVTNPASEMGMAFTKVMNMFRMVKDIY +pdb_id=1hbw, cha... ------------------------------------------------------------ + +target TEESFIYSSAIGMRTPSQRSTTRRANLAIFLAAVYGALQIGFFHLNENFLEVFAPDESNI +pdb_id=1hbw, cha... ------------------------------------------------------------ + +target LTNQGTLYMELKTQAYISAMAQAERPKGDILNDLFPS-DMAHRFLIRRNAKLDDKLTYVE +pdb_id=1hbw, cha... ------------TRAHLTEVESRLERLEQLFLLIFPREDLDMILK--------------- + +target KQIIEKCTARKERLANFSPQEALNEVYPWGKFLSEIACYIHNNYSSIS +pdb_id=1hbw, cha... ------------------------------------------------ + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.SER157-()-A.ASP158 by filling A.PHE155-(PSDM)-A.ALA160 (71 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.9874e+07) +No more stereo-chemical problems -> final energy: 1780.4 + + +Build model with the following alignment: +target GSHMGD----LK--------------YSLERLREILERLEENPSEKQIVEAIRAIVENNA +pdb_id=6n9h, cha... -----DAQDKLKYLVKQLERALRELKKSLDELERSLEELEKNPSEDALVENNRLNVENNK + +target QIVEAIRAIVENNAQIVENNRAIIEALEAIGGHNKILEEMKKQLKDLKRSLERG +pdb_id=6n9h, cha... IIVEVLRIILE------------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 4909.43) +No more stereo-chemical problems -> final energy: -2129.53 + + +Build model with the following alignment: +target MSTPQDNANTVHRYLEFVAKGQPDEIAALYADDATVEDPVGSEVHIGRQAIRGFYGNLEN +pdb_id=1w02, cha... LPTAQEVQGLMARFIELVDVGDIEAIVQMYADDATVEDPFGQPPIHGREQIAAFYRQGL- + +target V-QSRTEVK-TLRALGHEV-AFYWTLSIGGDEGGMTMDIISVMTFNDDGRIKSMKAYWTP +pdb_id=1w02, cha... --KVRACLTGPVRASHNGCGAMPFRVEMV----PCALDVILVMRFDEHGRIQTMQAYWSE + +target ENITQR +pdb_id=1w02, cha... VNLSV- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Closed: A.LYS68-()-A.THR69 by relaxing A.VAL67-(KTL)-A.ARG71 +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.GLU59-(NV)-A.GLN62 by filling A.LEU58-(ENVQ)-A.SER63 (52 candidates, BB_DB) +Resolved A.VAL77-()-A.ALA78 by filling A.ALA72-(LGHEV)-A.ALA78 (165 candidates, BB_DB) +Resolved A.GLY86-(GDEG)-A.GLY91 by filling A.ILE85-(GGDEGG)-A.MET92 (95 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 7.83529e+06) +No more stereo-chemical problems -> final energy: 4987.54 + + +Build model with the following alignment: +target MGSHHHHHHLVPRGSHMHQCYNGSGMDYRGTASTTKSGHQCQPWALQHPHSHHLSSTDFP +pdb_id=1pkr, cha... ------------------ECKTGNGKNYRGTMSKTKNGITCQKWSSTSPHRPRFSPATHP + +target ELGGGHAYCRNPGGQMEGPWCFTQNKNVRMELCDVPSC +pdb_id=1pkr, cha... SEGLEENYCRNPDNDPQGPWCYTTDPEKRYDYCDILEC + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.10965e+06) +No more stereo-chemical problems -> final energy: 5395.46 + + +Build model with the following alignment: +target MGAVFDRRAFLLTLGSLVFLPAGAARAAGLDAAAAATRLAAIETSLDGRLGLFALNTADG +pdb_id=6w34, cha... --------------------------------QATHKEFSQLEKKFDARLGVYAIDTGTN + +target RTLAHRSDERFAMCSTFKLVLAGAILAQSAQTPGLLERRVAYGPEALVSYSPITQKHAAG +pdb_id=6w34, cha... QTISYRSNERFAFASTYKALAAGVLLQQNSIDS--LNEVITYTKEDLVDYSPVTEKHVDT + +target GMTVAALCAAAVRHSDNTAANLLLDQLDGPAALTTFARTIGDNHFRLDRREPELNTAIPG +pdb_id=6w34, cha... GMKLGEIAEAAVRSSDNTAGNILFNKIGGPKGYEKALRHMGDRITMSDRFETELNEAIPG + +target DPRDTTTPAAMGRSLQRLALGRALPAEGRALLCAWLRGCVTGAARIRAGVPAGWVVGDKT +pdb_id=6w34, cha... DIRDTSTAKAIATNLKAFTVGNALPAEKRKILTEWMKGNATGDKLIRAGVPTDWVVGDKS + +target GTGAYGVANDVAVLWPAAGAPPVLLAIYTARRQKDAAPRNDVIVAAAKVVAEWLGAAA +pdb_id=6w34, cha... GAGSYGTRNDIAIVWPPN-RTPIIIAILSSKDEKEATYDNQLIAEATEVIVKAL---- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Resolved A.PRO93-(GL)-A.LEU96 by filling A.SER89-(AQTPGL)-A.LEU96 (75 candidates, BB_DB) +Resolved A.ALA258-(G)-A.ALA260 by filling A.TRP255-(PAAG)-A.ALA260 (44 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.43056e+11) +No more stereo-chemical problems -> final energy: -1657.56 + + +Build model with the following alignment: +target GPHMAQVQLVESGGRLVQAGDSLRLSCAASGRTFSTSAMAWFRQAPGREREFVAAITWTV +pdb_id=6xw4, cha... -----QVQLQESGGGLVQAGGSLRLSCAKSGRTFRAYAMGWFRQAPGKEREFVAAIDWSA + +target GNTILGDSVKGRFTISRDRAKNTVDLQMDNLEPEDTAVYYCSARSRGYVLSVLRSVDSYD +pdb_id=6xw4, cha... AITNYADSVKGRFTILRDKGMNTAYLQMNSLEPEDTAVYYCAATYSTI-AP--R--TSYD + +target YWGQGTQVTVS +pdb_id=6xw4, cha... FWGQGTQVTVS + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Trying to merge 3 gap(s) with distance 0. +Merged gap A.SER111-(VL)-A.ARG114 and A.ARG114-(SV)-A.ASP117 into A.SER111-(VLRSV)-A.ASP117 +Trying to fill 2 gap(s) by database. +Resolved A.TYR108-(V)-A.LEU110 by filling A.ARG106-(GYV)-A.LEU110 (48 candidates, BB_DB) +Resolved A.SER111-(VLRSV)-A.ASP117 by filling A.LEU110-(SVLRSVD)-A.SER118 (80 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.19881e+13) +Perform energy minimization (iteration 2, energy: -1501.96) +No more stereo-chemical problems -> final energy: -2449.98 + + +Build model with the following alignment: +target MGSSHHHHHHSSGLVPAGSHMAGTKKGVSAAAFSGVTAALGDVGARWFYTWAADPQGITA +pdb_id=5u22, cha... ------------------------------------------------------------ + +target PAGTEFVPMIWGRDSVTADQLQRAKAAGSTLLAFNEPDLAGQANMSVETA-LDLWPQLQ- +pdb_id=5u22, cha... --------------------------------IWNEPDVTWK--DSNGLSFNQMWKQTYD + +target -----ATGMRLGAPAVAYGGDTPGGWLDRFMSGAAARGYRVDFIPLHWYGGDFSAAATGQ +pdb_id=5u22, cha... LLRQIDPNEKIIGPSFSWY---EENKMKNFLQFSKQNNCLPDIIAWHELSGI------DG + +target LQSYLQA---VYNRYH---RPIWLTEYALTDFSGSTPRYPSAAEQADFVSRSTAMLNGLS +pdb_id=5u22, cha... VSSHFRSYRNLEKSLGISERPITINEYCDENHDLE----GQPGSSARFIGR----FERYK + +target FV-ERYAWFS-LSTSTTPTGLYT-GTTPNSSGVAYRAAG +pdb_id=5u22, cha... VDSGMITWWFVPHPG-RLGSLLASDTQKGAGWYFYK--- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 13). +Initialized default backbone scoring for modelling. +Closed: A.ALA110-()-A.LEU111 by relaxing A.ALA110-(L)-A.ASP112 +Closed: A.ALA180-()-A.VAL181 by relaxing A.GLN179-(AV)-A.TYR182 +Closed: A.SER236-()-A.LEU237 by relaxing A.SER236-(L)-A.SER238 +Closed: A.THR248-()-A.GLY249 by relaxing A.TYR247-(TG)-A.THR250 +Trying to merge 9 gap(s) with distance 0. +Trying to fill 9 gap(s) by database. +Resolved A.GLN102-(AN)-A.MET105 by filling A.LEU99-(AGQAN)-A.MET105 (120 candidates, BB_DB) +Resolved A.GLN118-()-A.ALA119 by filling A.GLN118-(ATGMRL)-A.GLY125 (461 candidates, BB_DB) +Resolved A.GLY132-(GDT)-A.PRO136 by filling A.TYR131-(GGDTP)-A.GLY137 (131 candidates, BB_DB) +Resolved A.ASP165-(FSAAAT)-A.GLY172 by filling A.GLY163-(GDFSAAATG)-A.GLN173 (48 candidates, BB_DB) +Resolved A.HIS186-()-A.ARG187 by filling A.TYR182-(NRYH)-A.ARG187 (61 candidates, BB_DB) +Resolved A.SER202-(TPRY)-A.PRO207 by filling A.SER200-(GSTPRYPS)-A.ALA209 (127 candidates, BB_DB) +Resolved A.ARG218-(STAM)-A.LEU223 by filling A.ARG218-(STAMLNG)-A.LEU226 (45 candidates, BB_DB) +Resolved A.VAL229-()-A.GLU230 by filling A.ASN224-(GLSFV)-A.GLU230 (53 candidates, BB_DB) +Resolved A.SER240-(T)-A.THR242 by filling A.LEU237-(STST)-A.THR242 (121 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.88161e+17) +Perform energy minimization (iteration 2, energy: 12100.4) +No more stereo-chemical problems -> final energy: 9248.72 + + +Build model with the following alignment: +target MEEQSLKLDSLEPRLQRELERLQAALRQTEAREIEWREKAQDL-ALSLAQTKASVSSLQE +pdb_id=3ibp, cha... -------------ALRQEQEQLQSRIQSLMQRAPVWLA-AQNSLNQLSEQCGEEFTSSQD + +target VAMFLQASVLERDSEQQRLQDELELTRRALEK--ERLHSPG +pdb_id=3ibp, cha... VTEYLQQL-LEREREAIVERDEVGARKNAVDEEIERLSQPG + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Closed: A.LEU43-()-A.ALA44 by relaxing A.ASP42-(LAL)-A.SER46 +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.GLU38-(K)-A.ALA40 by filling A.TRP36-(REK)-A.ALA40 (61 candidates, BB_DB) +Resolved A.SER67-(V)-A.LEU69 by filling A.LEU64-(QASV)-A.LEU69 (85 candidates, BB_DB) +Resolved A.LYS91-()-A.GLU92 by filling A.ALA88-(LEK)-A.GLU92 (88 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 8342.21) +No more stereo-chemical problems -> final energy: -4129.18 + + +Build model with the following alignment: +target GSSMSRAAQLLPGTWQVTMTNEDGQTSQGQWHFQPRSPYTMDIVAQGTISDGRPIVGYGK +pdb_id=6czi, cha... ----SRAAQLLPGTWQVTMTNEDGQTSQGQWHFQPRSPYTLDIVAQGTISDGRPITGYGK + +target ATVKTPDTLDIDITYPSLGNIKAQGQITMDSPTQFKWDAHYKGDKDGDGYISAAEAAAQG +pdb_id=6czi, cha... ATVKTDDTLHANLTYPSLGNIKAQGQITYDSPTQFTWNSTTS---DG-----------KK + +target LTGTLQRQE +pdb_id=6czi, cha... LTGTLQR-- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Resolved A.LYS102-(GDK)-A.ASP106 by filling A.ALA99-(HYKGDKD)-A.GLY107 (130 candidates, BB_DB) +Failed at loop insertion (A.GLY107-(DGYISAAEAAA)-A.GLN119), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.GLY107-(DGYISAAEAAA)-A.GLN119), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.GLY107-(DGYISAAEAAA)-A.GLN119), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.GLY107-(DGYISAAEAAA)-A.GLN119), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.GLY107-(DGYISAAEAAA)-A.GLN119), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.GLY107-(DGYISAAEAAA)-A.GLN119), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.GLY107-(DGYISAAEAAA)-A.GLN119 by filling A.GLY107-(DGYISAAEAAAQ)-A.GLY120 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.5401e+17) +No more stereo-chemical problems -> final energy: 8351.87 + + +Build model with the following alignment: +target ATVKLTYQGEEKQVDISKIKRVARYGQNIYFSYDEGGGAYDYGAVSEKDAPKELLQMLEK +pdb_id=1sso, cha... ATVKFKYKGEEKQVDISKIKKVWRVGKMISFTYDEGGGKTGRGAVSEKDAPKELLQMLEK + +target Q +pdb_id=1sso, cha... Q + +Starting modelling based on a raw model. +Removed 0 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 15080) +No more stereo-chemical problems -> final energy: 5578.2 + + +Build model with the following alignment: +target DVQLVESGGGLVQAGGSLRLSCTASGFTFDDYTMGWFRQAPGKEREGVSYTGWSGSMSGS +pdb_id=6xw4, cha... QVQLQESGGGLVQAGGSLRLSCAKSGRTFRAYAMGWFRQAPGKEREFVAAIDWS----AA + +target TTYYTDSVKGRFTISRDNAKNTLYLQMNSLKPEDTAMYYCAAARYRGIGSQVRWTDFIYW +pdb_id=6xw4, cha... ITNYADSVKGRFTILRDKGMNTAYLQMNSLEPEDTAVYYCAATYSTI-AP---RTSYDFW + +target GQGTQVTVSS +pdb_id=6xw4, cha... GQGTQVTVS- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.SER54-(GSMS)-A.GLY59 by filling A.TRP53-(SGSMSGS)-A.THR61 (42 candidates, BB_DB) +Resolved A.GLY107-(I)-A.GLY109 by filling A.TYR105-(RGIG)-A.SER110 (47 candidates, BB_DB) +Resolved A.SER110-(QVR)-A.TRP114 by filling A.GLY107-(IGSQVR)-A.TRP114 (291 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.1512e+18) +No more stereo-chemical problems -> final energy: 4100.79 + + +Build model with the following alignment: +target MPILQVQVTAGRSQQQKTAFLQNATKVIEQTLNAALPSIRISLHEIEQQDSIVAGQVG-- +pdb_id=2aaj, cha... --LLKFDLFYGRTDAQIKSLLDAAHGAMVDAFGVPANDRYQTVSQHRPGEMVLEDTGLGY + +target ---AEFVNIVAFLLAGRNDEVKANFLAAINKTAVTTLDVSDSCIRTMLIDIAPEHMGVQE +pdb_id=2aaj, cha... GRSSAVVLLTV-ISRPRSESQKVCFYKLLTGALERDCGISPDDVIVALVENSDADWSF-G + +target GLSAAAFRARSAG +pdb_id=2aaj, cha... RGRAE-------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 3). +Initialized default backbone scoring for modelling. +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.GLY58-()-A.ALA59 by filling A.ALA54-(GQVGA)-A.GLU60 (46 candidates, BB_DB) +Resolved A.ALA66-(F)-A.LEU68 by filling A.ALA66-(FLLA)-A.GLY71 (52 candidates, BB_DB) +Resolved A.VAL113-(Q)-A.GLU115 by filling A.MET111-(GVQE)-A.GLY116 (55 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 3.09778e+19) +No more stereo-chemical problems -> final energy: 8312.96 + + +Build model with the following alignment: +target AHMNAGWVIGVDPDTSGALALLKPNQPPQVFDSPHLKVLVGKGVRKRLDAKAIVQLLKSF +pdb_id=6is9, cha... -----GWVIGVDPDIGGAIAVLSPDGSSQVFDNPFVHIVVSEVIRKRLDTKSIIQLLRGL + +target EAPIGTTVYVEQSTPYPQDGKQGWWSGGFGYGMWIGILVASGFSVIPVPSSAWKSEFQLT +pdb_id=6is9, cha... DAPPGTTAYIEKSSPFPTDGKQGWWSTGFSYGLWIASLVASGFSVVPIASQTWKAYFGLM + +target KERSNKDYSRQVASQLFPSLSSLLKRKKDHGRAEALLIAAYGKGIKINSDS +pdb_id=6is9, cha... RSETPKDDSRQAASILFPDKDQSLKLKKHHGRAEALLLAAYGKGLVLPSG- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.73125e+08) +No more stereo-chemical problems -> final energy: 12828.9 + + +Build model with the following alignment: +target MSLLAPAQVPGSQSSHALWSAPMSAPAAPPLTGPLKVTTFNVNGLRSALRK---GLADWV +pdb_id=2j63, cha... ------------------------------PSRMYKFITWNVAGLRGLLKKNASALRAFM + +target ESNQPDVLLLQEVRAEPM-P---DA---LPGYHSAWFPA-QKAGYSGVAILSRLP----- +pdb_id=2j63, cha... EAEKPDVLCLQETKLNVDEADANATLGVVDGYSFVDHPCAFKRGYSGTRTYMKNSTTVKG + +target LKDV-RLGMPH-----------------DEMDAEGRVVSAVVA----------GVRFVSV +pdb_id=2j63, cha... LHARCTRGFALPSE-----------LVEGAGDEEGRVLTTFLSPDPD----SSRIALVNT + +target YLPSGSSGEARQGFKDR-VLADYQAWVSELLAA------------------GEPVVIGGD +pdb_id=2j63, cha... YVANSGMGLTRLPYRVQSFDPSMREYLHRLDTWATENAA----------SSPHGFIWAGD + +target YNIAHREIDLK---NWRSNQKNSGFLPHERTWMTAHLA-AGLVDCHRDCLGEEAE-YTWW +pdb_id=2j63, cha... LNVAERDYDRYYAGTFKSMQECSGFAPEERMSFRETMQRTNSVDIFRQLYPQAGPVYSFW + +target SNRANAYANNVGWRIDYLL-SAG--VRVSGVRSDRSVRLSDHAPLTGWVELESE +pdb_id=2j63, cha... SQRINGRPRNLGWRLDYFVVSSRLASYVVDCFPMPTVMGSDHCPFQMWMRH--- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 16). +Initialized default backbone scoring for modelling. +Closed: A.MET75-()-A.PRO76 by relaxing A.PRO74-(M)-A.PRO76 +Closed: A.ARG153-()-A.VAL154 by relaxing A.ASP152-(RV)-A.LEU155 +Closed: A.ALA212-()-A.ALA213 by relaxing A.LEU211-(AAG)-A.LEU215 +Trying to merge 13 gap(s) with distance 0. +Trying to fill 13 gap(s) by database. +Resolved A.LYS51-()-A.GLY52 by filling A.LYS51-(GLAD)-A.TRP56 (92 candidates, BB_DB) +Resolved A.PRO76-()-A.ASP77 by filling A.ARG71-(AEPMP)-A.ASP77 (91 candidates, BB_DB) +Resolved A.ALA78-()-A.LEU79 by filling A.MET75-(PDALP)-A.GLY81 (48 candidates, BB_DB) +Resolved A.ALA89-()-A.GLN90 by filling A.ALA89-(QKAG)-A.TYR94 (47 candidates, BB_DB) +Resolved A.PRO104-()-A.LEU105 by filling A.LEU103-(PLKD)-A.VAL108 (40 candidates, BB_DB) +Resolved A.VAL108-()-A.ARG109 by filling A.VAL108-(RLGMP)-A.HIS114 (91 candidates, BB_DB) +Resolved A.HIS114-()-A.ASP115 by filling A.GLY111-(MPHD)-A.GLU116 (71 candidates, BB_DB) +Resolved A.ALA129-()-A.GLY130 by filling A.VAL128-(AGV)-A.ARG132 (117 candidates, BB_DB) +Resolved A.ALA168-()-A.GLY169 by filling A.ALA167-(AGEP)-A.VAL172 (113 candidates, BB_DB) +Resolved A.LYS188-()-A.ASN189 by filling A.ARG183-(EIDLK)-A.ASN189 (93 candidates, BB_DB) +Resolved A.GLU228-()-A.TYR229 by filling A.GLU225-(EAE)-A.TYR229 (66 candidates, BB_DB) +Resolved A.LEU251-()-A.SER252 by filling A.LEU251-(SAGV)-A.ARG256 (87 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.63651e+11) +Perform energy minimization (iteration 2, energy: 5674.49) +No more stereo-chemical problems -> final energy: 3752.34 + + +Build model with the following alignment: +target SNAMNLFTR-HRNNIRLTTAGEKLLPYAETLMNTWQAARKEVAHSS--RHNEFSIGASAS +pdb_id=3fzv, cha... SF-VQLF---------LTPAGARFYRKAQELLRMAHEFEQN-LADNDVIAGQIDIGCFET + +target LWECMLNGWLGTLYSAPYNLQFEARIAQRQSLVKQLHERQLDLLITTESPKMDELSSQLL +pdb_id=3fzv, cha... VAPLYLPGLIAGFRQAYPGVEIRIRDGEQQELVQGLTSGRFDLAFLYEHDLDSTIETEPL + +target -GNFTLALYCASPA----------KNRNELNYLRLEWGPDFQQNEVGLIGSD---DVPLL +pdb_id=3fzv, cha... MPPQRPHALLPEGHRFAGQAQVSLRDLCLEPMILLDVQP-SRTYFVSLFEELGLTPNIAF + +target TTSSAELIYQQLSRLNGCCWLPARWAK---EKHG-LHTVM-DSATLSRPLYAIWLQNSDK +pdb_id=3fzv, cha... SSPSIEMVRGMVGQGFGFSLLVTRPHSECTYDGKKVVMVDLAEPVSTSGLAAAWLKRAQL + +target QAQIHEILKNPILE +pdb_id=3fzv, cha... TKPARLFVD----- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 11). +Initialized default backbone scoring for modelling. +Closed: A.MET199-()-A.ASP200 by relaxing A.MET199-(DS)-A.ALA202 +Trying to merge 10 gap(s) with distance 0. +Trying to fill 10 gap(s) by database. +Resolved A.ASN2-(A)-A.MET4 by filling A.ASN2-(AM)-A.ASN5 (64 candidates, BB_DB) +Resolved A.PHE7-(TRHRNNIR)-A.LEU16 by filling A.PHE7-(TRHRNNIR)-A.LEU16 (198 candidates, BB_DB) +Resolved A.GLU40-(V)-A.ALA42 by filling A.LYS39-(EV)-A.ALA42 (84 candidates, BB_DB) +Resolved A.SER45-()-A.ARG46 by filling A.GLU40-(VAHSS)-A.ARG46 (65 candidates, BB_DB) +Resolved A.LEU117-()-A.GLY118 by filling A.GLN115-(LLG)-A.ASN119 (48 candidates, BB_DB) +Resolved A.ALA130-()-A.LYS131 by filling A.SER128-(PAKNR)-A.ASN134 (47 candidates, BB_DB) +Resolved A.PRO145-(D)-A.PHE147 by filling A.GLU142-(WGPD)-A.PHE147 (40 candidates, BB_DB) +Resolved A.ASP158-()-A.ASP159 by filling A.ILE155-(GSDD)-A.VAL160 (123 candidates, BB_DB) +Resolved A.LYS190-()-A.GLU191 by filling A.LYS190-(EKHG)-A.LEU195 (44 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 9.50232e+14) +Perform energy minimization (iteration 2, energy: 11149) +No more stereo-chemical problems -> final energy: 8724.7 + + +Build model with the following alignment: +target EEVVVEIRIRVQREEKVRRLIKR---ILEEVKRESNSVEVHVETRKRNGEVEVHVRIRHD +pdb_id=6nuk, cha... --VRIEIRFTNMRREEVQKELEKFKERLKELEKRTG-SEIRIEIEERDGEVRVEVEIRNS + +target DKETIERLVERILREIKKLDKNSEVEVRTTTKR +pdb_id=6nuk, cha... HEEEVRQIIEEIERWVRKMGGE----------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Closed: A.ARG23-()-A.ILE24 by relaxing A.LYS22-(RI)-A.LEU25 +Trying to fill 1 gap(s) by database. +Resolved A.ASN33-(S)-A.VAL35 by filling A.SER32-(NSV)-A.GLU36 (45 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 15787.2) +No more stereo-chemical problems -> final energy: -9485.67 + + +Build model with the following alignment: +target GSEKKLDALLAMPVKETKVFVESNEEPLFVMLKSSLSEETDETVGKPVVSEKTAEPGQDN +pdb_id=6ok3, cha... ------------------------------------------------------------ + +target DGETGGAWMQQLRHQADQGDAKSAFWLGRFTVEDSRDGKTIDEGIRLIRRSAEGGFVRAQ +pdb_id=6ok3, cha... ---DYQEAVFWYRKSALQGDELGQYNLGVAYYYGRGIKKDFSEAVSWYKKSAEQDYAQAQ + +target LYLGTLYANGTHVKADPHEAEKWLSRAAGQGSPMVQLYLGLMYGHGKGVPRDLNKSLFWV +pdb_id=6ok3, cha... HNLGVTYYEGEGIKKDYAKAVYWWKKAAEQGIPQSQYNLGIAYEEGWGAEKNPENAVFWY + +target EKAADRGLPHAQLARGLFASFSHYYPRDDEKAVLYLTKAAKQGMPMAQFYLALMYQRGRG +pdb_id=6ok3, cha... RKAAEQGHADAQNRLGIAYRYGTGVRKNPALSVKWLEKAAKQGLARAQFNLGKTFYIGAG + +target VEQSNEQALHWNMLAAEQGYPDAEYAMSRMAELGIGVTADKAWSMMWLDRAAHHGMPLAQ +pdb_id=6ok3, cha... INKNTDKAVYWFIKAANQGFTEAQAYIGMIYFKGKYVAKNEKKGFYWLKKAAEKDSAKAQ + +target YLMGMAYLEGKSVPQDLPVAAAWFYKAAMQGNADAQLRLGYMYARGIGVPVDKP------ +pdb_id=6ok3, cha... AFLGALYIAGNEVKPNIKEGVALTKKAALQGNYEAQTLLGFCYENGLEVKKDLIAAYALY + +target ------------KAVAWLEKAASAGNTVAGQWLKQLD +pdb_id=6ok3, cha... LSASPHFDFAEKARLDLERKLSEQEIAKAISV----- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.PRO354-()-A.LYS355 by filling A.PRO354-(KAVAW)-A.LEU360 (63 candidates, BB_DB) +Rebuilding sidechains. +Trying to fix 1 ring punch(es). +Trying to fill 1 gap(s) by database. +Resolved A.THR131-(H)-A.VAL133 by filling A.ASN129-(GTHV)-A.LYS134 (49 candidates, BB_DB) +Minimize energy. +Perform energy minimization (iteration 1, energy: 2.74744e+21) +Perform energy minimization (iteration 2, energy: 14889) +Perform energy minimization (iteration 3, energy: 11095) +No more stereo-chemical problems -> final energy: 9888.49 + + +Build model with the following alignment: +target MALKLLGFNQDATCFSVISSNKGVTIYNCDPFGKCFELEKSTSNDEELDFLVEMLFSTSL +pdb_id=5ltd, cha... -NINFANFNQDFSCVSVGY-SNGYKIYNCEPFGQCYSK------SDGSIGIVEMLFSSSL + +target IAVVDKT-IGASKRKKLKIVNTKRKATICELTFPHEIMDVIMNRKIICVVLKSDQIFVYD +pdb_id=5ltd, cha... LAIVGMGEQHSLSPRRLKIINTKRQTTICELTFPGAILAVKLNRERLVVLL-EETIYIYD + +target ISCMKLLRTIDVRGEKLKSTSKFRNSEAVGDIGVRVSLST-DNNSILCYSSYSKSD---- +pdb_id=5ltd, cha... INNMRLLHTIETP--------SNPN--------GLIALSPSSENNYLAYPSP-------- + +target --------KENAPLNDIVVFDALKCIQINVLPAVHQSNIVCIACSPDGMLMATASEKGTI +pdb_id=5ltd, cha... -------------NGDVIIFDAKTLQPTSVIEA-HRTSLAAIALSKDGLLLATASDKGTI + +target IRVFKTIDTENDEPILVNEFRRGSRPSRISEMKFNHDNTLLACVGESDTIHIFALPVTTT +pdb_id=5ltd, cha... IRVFSVATG-----IKLYQFRRGTYPTKIYSLAFSPDNRFVIASSATETVHIFRLG---- + +target -----------------E----------------A--------DA---N--E------DD +pdb_id=5ltd, cha... ------------------------------------------------------------ + +target T---------------------------------LQQSSHSL-SSSINGLQYISKGLANR +pdb_id=5ltd, cha... ------------------------------------------------------------ + +target FGKIIVSKIPTQ-SQQRHVAYIKIPEN--AKYRIGFPKD--------------------- +pdb_id=5ltd, cha... ----------------RHFASLKVPASKETKTVVGVGSKIWDDLIP-------------- + +target -------TTNTIHICGEDGNYLVYSIP-RNEVGPCTLVKSNTFD +pdb_id=5ltd, cha... --DLVNKKLVHIMVITSEGFFYKFGLDPERG-GDCVLLHQQSL- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 15). +Initialized default backbone scoring for modelling. +Closed: A.THR159-()-A.ASP160 by relaxing A.SER158-(T)-A.ASP160 +Closed: A.PRO376-()-A.ARG377 by relaxing A.PRO376-(R)-A.ASN378 +Trying to merge 13 gap(s) with distance 0. +Trying to fill 13 gap(s) by database. +Resolved A.SER19-(S)-A.ASN21 by filling A.SER19-(SNKG)-A.VAL24 (40 candidates, BB_DB) +Resolved A.LEU38-(EKSTSN)-A.ASP45 by filling A.LEU38-(EKSTSNDEE)-A.LEU48 (66 candidates, BB_DB) +Resolved A.THR67-()-A.ILE68 by filling A.LYS66-(TIGASK)-A.ARG73 (41 candidates, BB_DB) +Resolved A.LEU110-(K)-A.SER112 by filling A.VAL109-(LKSD)-A.GLN114 (51 candidates, BB_DB) +Resolved A.ARG132-(GEKLKSTS)-A.LYS141 by filling A.VAL131-(RGEKLKSTSKF)-A.ARG143 (150 candidates, BB_DB) +Resolved A.ASN144-(SEAVGDIG)-A.VAL153 by filling A.ARG143-(NSEAVGDIGV)-A.ARG154 (41 candidates, BB_DB) +Resolved A.TYR170-(SKSDKENAP)-A.LEU180 by filling A.TYR170-(SKSDKENAPL)-A.ASN181 (52 candidates, BB_DB) +Resolved A.ALA199-(V)-A.HIS201 by filling A.PRO198-(AVHQ)-A.SER203 (67 candidates, BB_DB) +Resolved A.THR235-(ENDEP)-A.ILE241 by filling A.ILE233-(DTENDEP)-A.ILE241 (52 candidates, BB_DB) +Failed at loop insertion (A.PRO282-(VTTTEADANEDDTLQQSSHSLSSSINGLQYISKGLANRFGKIIVSKIPTQSQQ)-A.ARG336), only 0 candidates +Resolved A.ASN346-()-A.ALA347 by filling A.PRO344-(ENAK)-A.TYR349 (86 candidates, BB_DB) +Resolved A.ASP356-()-A.THR357 by filling A.ASP356-(TTN)-A.THR360 (82 candidates, BB_DB) +Resolved A.GLU379-(V)-A.GLY381 by filling A.ILE375-(PRNEV)-A.GLY381 (60 candidates, BB_DB) +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.PRO282-(VTTTEADANEDDTLQQSSHSLSSSINGLQYISKGLANRFGKIIVSKIPTQSQQ)-A.ARG336), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.PRO282-(VTTTEADANEDDTLQQSSHSLSSSINGLQYISKGLANRFGKIIVSKIPTQSQQ)-A.ARG336), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.PRO282-(VTTTEADANEDDTLQQSSHSLSSSINGLQYISKGLANRFGKIIVSKIPTQSQQ)-A.ARG336), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.PRO282-(VTTTEADANEDDTLQQSSHSLSSSINGLQYISKGLANRFGKIIVSKIPTQSQQ)-A.ARG336), only 0 candidates +Trying to fill 1 gap(s) by database. +Failed at loop insertion (A.PRO282-(VTTTEADANEDDTLQQSSHSLSSSINGLQYISKGLANRFGKIIVSKIPTQSQQ)-A.ARG336), only 0 candidates +Trying to fill 1 gap(s) by Monte Carlo. +Resolved A.PRO282-(VTTTEADANEDDTLQQSSHSLSSSINGLQYISKGLANRFGKIIVSKIPTQSQQ)-A.ARG336 by filling A.PRO282-(VTTTEADANEDDTLQQSSHSLSSSINGLQYISKGLANRFGKIIVSKIPTQSQQR)-A.HIS337 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.09317e+29) +Perform energy minimization (iteration 2, energy: 35303.5) +Perform energy minimization (iteration 3, energy: 25649.2) +Perform energy minimization (iteration 4, energy: 22917.4) +No more stereo-chemical problems -> final energy: 20987.1 + + +Build model with the following alignment: +target SMSASLLEKQSTGGAIARVGFEYQDAFVLKNLPLWLSESAFSHIVSESIGDVEVCYFSLE +pdb_id=3ox5, cha... ------------------------------------------------------------ + +target KDFQRVMYEAKNHSLTSTDFWKEIKRFKEAFDIPSSEFTRFGLVCPLYTSTLHPFLAQIE +pdb_id=3ox5, cha... ------------------------------------------------------------ + +target RIRGVGSSYSADSVILQKSRQDITQWCSDKGFETSLAEFALDHVDFLSFNAEDSDSVFIG +pdb_id=3ox5, cha... ------------------------------------------------------------ + +target EIEEKLSNIELTTRKAKQLRDQFKNLISRSSFGPIHRKDFENFICHALEEDRTQWLSDPI +pdb_id=3ox5, cha... ------------VKELRDAFREF----DTNGDGEISTSELREAMRKLLGHQVGHR----- + +target KINLSASSSQHQDLNLDISDFNGPDRAQKTSSDWNSLIKKAVSIGDFIHNSGDRRTLLID +pdb_id=3ox5, cha... ------------------------------------------------------------ + +target GKQRMSTACMLGYVFSATRNFLLEIEHNGLAYRTDDHKQKEGQFFNKTNSIELHGKTEAI +pdb_id=3ox5, cha... ------------------------------------------------------------ + +target VTIGFPTAIGKDIDSTINEIKNLPRLNLESSNVIDNMETLNLAVKEAKSALVSFKAENKL +pdb_id=3ox5, cha... ------------------------------------------------------------ + +target SKLHLFIKAPSVFAMVLGHRLNGVCNIQLYDWVNGEYMPTAELNI +pdb_id=3ox5, cha... --------------------------------------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.PHE203-(KNLI)-A.SER208 by filling A.PHE203-(KNLISRSS)-A.PHE212 (71 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.96286e+07) +No more stereo-chemical problems -> final energy: -817.898 + + +Build model with the following alignment: +target MSELIRVERETGLLTLRLDRQDKKNALTRAMYSRMAEALLEAQADTAVRVVLITGGD-AC +pdb_id=4jwv, cha... ----IDFRIEGHVAHVRLNRPQGLNAITQEMDDLLLDAWTEVNANSDIWAVVLSAEGEKA + +target FTSGNDILDFLEQPPSLR-DSPVGRFMSALLEFPKPVIAAVNGPAVGIGTTLLLHCDLVF +pdb_id=4jwv, cha... FCIGADV-----RKTRMALGGGLTGIGGPLVTCKKPMVAAVQGFCVGGGFELAMCADIIV + +target VGRNARLKMPFVNLGLTPEFGSSLILPRMLGHAKAAELLMLGQDFSGEQAAAWGLANAAL +pdb_id=4jwv, cha... AADTAQFGLPETKVGIIGECGVVHRAMRQLPYHIALQLILTGERIKADEARHYGLVNEVV + +target EDGATVLEHARDAARRFLHLAPSAVVESKRLMKAPFIEELRRVIAEEGDIFSTRLRSPEA +pdb_id=4jwv, cha... P-FAELEEAALRWASKLNAASPLAVQAAKAAALGRLGHPLEVALMTRFEPIEEYAATEDK + +target IEALSAFMHRRQPDFSRFA +pdb_id=4jwv, cha... KEGERAAGERRKPVWTGK- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 4). +Initialized default backbone scoring for modelling. +Closed: A.ASP57-()-A.ALA58 by relaxing A.GLY56-(DA)-A.CYS59 +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.ILE66-(LDFLE)-A.GLN72 by filling A.ILE66-(LDFLE)-A.GLN72 (274 candidates, BB_DB) +Resolved A.ARG77-()-A.ASP78 by filling A.SER75-(LRDS)-A.PRO80 (45 candidates, BB_DB) +Resolved A.GLU179-(D)-A.GLY181 by filling A.ALA177-(LED)-A.GLY181 (55 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 7.60042e+10) +No more stereo-chemical problems -> final energy: 403.418 + + +Build model with the following alignment: +target MGSHHHHHHSVPRGSHMHQCYNGSGMDYRGTASTTKSGHQCQPWALQHPHSHHLSSTDFP +pdb_id=1pkr, cha... ------------------ECKTGNGKNYRGTMSKTKNGITCQKWSSTSPHRPRFSPATHP + +target ELGGGHAYCRNPGGQMEGPWCFTQNKNVRMELCDVPSC +pdb_id=1pkr, cha... SEGLEENYCRNPDNDPQGPWCYTTDPEKRYDYCDILEC + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 1.10965e+06) +No more stereo-chemical problems -> final energy: 5395.46 + + +Build model with the following alignment: +target QLVETGGGLVQPGGSLRLSCAASGSIFSINAMGWYRQAPGKERELVADISSSGRINEADS +pdb_id=5f7l, cha... QLQESGGGLVQPGGSLRLSCAASGSIYSLIAMGWYRQAPGKEHELVATISSGSTTYYADS + +target VKGRFTISRDNAKNTVYLQMNSLKPEDTAVYYCNVLA---GSHYYDEYEYWGQGTQVTVS +pdb_id=5f7l, cha... VKGRFTISRDNAKNTLYLQMNSLKPEDTAMYYCAAYSDRLTDCSNCEADYWGQGTQVTV- + +Starting modelling based on a raw model. +Removed 1 terminal gap(s). +Trying to close small deletions (no. of gap(s): 1). +Initialized default backbone scoring for modelling. +Trying to fill 1 gap(s) by database. +Resolved A.ALA97-()-A.GLY98 by filling A.ALA97-(GSHY)-A.TYR102 (60 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 6.88931e+15) +Perform energy minimization (iteration 2, energy: 4795.61) +Perform energy minimization (iteration 3, energy: 4161.9) +Perform energy minimization (iteration 4, energy: 3843.13) +Perform energy minimization (iteration 5, energy: 3630.53) +Perform energy minimization (iteration 6, energy: 3460.85) +Perform energy minimization (iteration 7, energy: 3329.81) +No more stereo-chemical problems -> final energy: 3215.15 + + +Build model with the following alignment: +target MGVTGILQLPRDRFKRTSFFLWVIILFQRTFSIPLGVIHNSALQVSDVDKLVCRDKLSST +pdb_id=5fhc, cha... --------------------------------IPLGVIHNSTLQVSDVDKLVCRDKLSST + +target NQLRSVGLNLEGNGVATDVPSVTKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSE +pdb_id=5fhc, cha... NQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSE + +target CLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGV +pdb_id=5fhc, cha... CLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGV + +target VAFLILPQAKKDFFSSHPLREPVNATEDPSSGYYSTTIRYQATGFGTNETEYLFEVDNLT +pdb_id=5fhc, cha... VAFLILPQA------------------------YSTTIRYQATGFGTNETEYLFEVDNLT + +target YVQLESRFTPQFLLQLNETIYASGKRSNTTGKLIWKVNPEIDTTIGEWAFWETKKNLTRK +pdb_id=5fhc, cha... YVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVN---------------------- + +target IRSEELSFTAVSNSASSGKLGLITNTIAGVAGLITGGRRTRREVIVNAQPKCNPNLHYWT +pdb_id=5fhc, cha... -RSEELSFS--------------------------------------------------- + +target TQDEGAAIGLAWIPYFGPAAEGIYTEGLMHNQDGLICGLRQLANETTQALQLFLRATPEL +pdb_id=5fhc, cha... ------------------------------------------------------------ + +target RTFSILNRFAIDFLLQRWGGTCHILGPDCCIEPHDWTKNITDKIDQIIHDFVDKTLPDQG +pdb_id=5fhc, cha... ------------------------------------------------------------ + +target DNDNWWTGHHHHHH +pdb_id=5fhc, cha... -------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 2). +Initialized default backbone scoring for modelling. +Trying to merge 2 gap(s) with distance 0. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ALA189-(KKDFFSSHPLREPVNATEDPSSGY)-A.TYR214), only 0 candidates +Failed at loop insertion (A.ASN278-(PEIDTTIGEWAFWETKKNLTRKI)-A.ARG302), only 0 candidates +Trying to merge 2 gap(s) with distance 1. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ALA189-(KKDFFSSHPLREPVNATEDPSSGY)-A.TYR214), only 0 candidates +Failed at loop insertion (A.ASN278-(PEIDTTIGEWAFWETKKNLTRKI)-A.ARG302), only 0 candidates +Trying to merge 2 gap(s) with distance 2. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ALA189-(KKDFFSSHPLREPVNATEDPSSGY)-A.TYR214), only 0 candidates +Failed at loop insertion (A.ASN278-(PEIDTTIGEWAFWETKKNLTRKI)-A.ARG302), only 0 candidates +Trying to merge 2 gap(s) with distance 3. +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ALA189-(KKDFFSSHPLREPVNATEDPSSGY)-A.TYR214), only 0 candidates +Failed at loop insertion (A.ASN278-(PEIDTTIGEWAFWETKKNLTRKI)-A.ARG302), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ALA189-(KKDFFSSHPLREPVNATEDPSSGY)-A.TYR214), only 0 candidates +Failed at loop insertion (A.ASN278-(PEIDTTIGEWAFWETKKNLTRKI)-A.ARG302), only 0 candidates +Trying to fill 2 gap(s) by database. +Failed at loop insertion (A.ALA189-(KKDFFSSHPLREPVNATEDPSSGY)-A.TYR214), only 0 candidates +Failed at loop insertion (A.ASN278-(PEIDTTIGEWAFWETKKNLTRKI)-A.ARG302), only 0 candidates +Trying to fill 2 gap(s) by Monte Carlo. +Resolved A.ALA189-(KKDFFSSHPLREPVNATEDPSSGY)-A.TYR214 by filling A.GLN188-(AKKDFFSSHPLREPVNATEDPSSGY)-A.TYR214 (6 candidates, BB) +Resolved A.ASN278-(PEIDTTIGEWAFWETKKNLTRKI)-A.ARG302 by filling A.ASN278-(PEIDTTIGEWAFWETKKNLTRKI)-A.ARG302 (6 candidates, BB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 5.48423e+14) +Perform energy minimization (iteration 2, energy: 16118.5) +No more stereo-chemical problems -> final energy: 13645.3 + + +Build model with the following alignment: +target GSHMRQPIALISVHGDPAADVGHESAGGQNIYVRQLGEALAAAGWHVDMFTRKTDPNDPD +pdb_id=3c48, cha... -----MRVAMISMHTSPLQQ-------GMNVYILSTATELAKQGIEVDIYTRATRPSQGE + +target VIEHSPHCRTIRLQAGPLTYIPREKLFETLPKFVEAFKAYH--AKYGYPLIHTNYWLSGW +pdb_id=3c48, cha... IVRVAENLRVINIAAGPYEGLSKEELPTQLAAFTGGMLSFTRREKVTYDLIHSHYWLSGQ + +target VGWQLRQQFNFQWLHTYHSLGVVKYQVASEQAQR-DETRLMVEKAILENADCVIVTSPQE +pdb_id=3c48, cha... VGWLLRDLWRIPLIHTAHTLAAVKNSY----DTPESEARRICEQQLVDNADVLAVNTQEE + +target EAYL-RRWVSKAGQTRLIPCGTNWEAIALQMGQLYRQLFAASL +pdb_id=3c48, cha... MQDLMHHYDADPDRISVVSPGADVELYSP-------------- + +Starting modelling based on a raw model. +Removed 2 terminal gap(s). +Trying to close small deletions (no. of gap(s): 5). +Initialized default backbone scoring for modelling. +Closed: A.ARG152-()-A.ASP153 by relaxing A.GLN151-(RDE)-A.THR155 +Closed: A.LEU181-()-A.ARG182 by relaxing A.TYR180-(LR)-A.ARG183 +Trying to merge 3 gap(s) with distance 0. +Trying to fill 3 gap(s) by database. +Resolved A.ASP20-(VGHESAG)-A.GLY28 by filling A.ASP20-(VGHESAG)-A.GLY28 (72 candidates, BB_DB) +Resolved A.HIS101-()-A.ALA102 by filling A.HIS101-(AKYGY)-A.PRO107 (79 candidates, BB_DB) +Resolved A.VAL145-(ASEQ)-A.ALA150 by filling A.VAL145-(ASEQA)-A.GLN151 (51 candidates, BB_DB) +Rebuilding sidechains. +Minimize energy. +Perform energy minimization (iteration 1, energy: 9.2768e+11) +No more stereo-chemical problems -> final energy: 9213.75 + +full modelling time: 1595.06853890419 diff --git a/other/structural_coverage_in_StructureDB.py b/other/structural_coverage_in_StructureDB.py new file mode 100644 index 0000000000000000000000000000000000000000..b1b8719118882273036fc0590939d574cd73d382 --- /dev/null +++ b/other/structural_coverage_in_StructureDB.py @@ -0,0 +1,67 @@ +from promod3 import loop +import random + +def GetCoveredFraction(db, length, N, rmsd_thresh, coil_thresh): + + # get all possible fragments + frag_infos = list() + for coord_idx in range(db.GetNumCoords()): + coord_info = db.GetCoordInfo(coord_idx) + for frag_start_idx in range(coord_info.size - length): + frag_info = loop.FragmentInfo(coord_idx, frag_start_idx, length) + frag_infos.append((frag_info, coord_info.id)) + + # randomize + random.shuffle(frag_infos) + + N_processed = 0 + N_covered = 0 + dummy_seq = 'A' * length + + for frag_idx in range(len(frag_infos)): + if N_processed >= N: + break # its enough! + + frag_info = frag_infos[frag_idx][0] + pdb_id = frag_infos[frag_idx][1] + + # check whether coil threshold is fulfilled + ss = db.GetDSSPStates(frag_info) + n_coil = ss.count('C') + if float(n_coil) / length < coil_thresh: + continue + + # search for similar fragment in other entry + frag = db.GetBackboneList(frag_info, dummy_seq) + is_covered = False + for coord_idx in range(db.GetNumCoords()): + if is_covered: + break + coord_info = db.GetCoordInfo(coord_idx) + if pdb_id == coord_info.id: + # same entry with respect to pdb id + continue + for frag_start_idx in range(coord_info.size - length): + current_frag_info = loop.FragmentInfo(coord_idx, frag_start_idx, + length) + current_frag = db.GetBackboneList(current_frag_info, dummy_seq) + rmsd = frag.CARMSD(current_frag, superposed_rmsd=True) + if rmsd < rmsd_thresh: + is_covered = True + break + # add up results + N_processed += 1 + if is_covered: + N_covered += 1 + return float(N_covered) / N_processed + +db = loop.LoadStructureDB() + +print('No Thresh:') +for i in range(3,16): + print('Fraction Covered', i, GetCoveredFraction(db, i, 1000, 1.0, 0.0)) + +print('50 percent coils:') +for i in range(3,16): + print('Fraction Covered', i, GetCoveredFraction(db, i, 1000, 1.0, 0.5)) + diff --git a/sidechain/.~lock.eval_promod_frm_no_subrotamer_optimization.csv# b/sidechain/.~lock.eval_promod_frm_no_subrotamer_optimization.csv# deleted file mode 100644 index e5924452bbd193f2f3d83260ba1210f159766da4..0000000000000000000000000000000000000000 --- a/sidechain/.~lock.eval_promod_frm_no_subrotamer_optimization.csv# +++ /dev/null @@ -1 +0,0 @@ -,schdaude,schdaudoputer,29.06.2020 09:45,file:///home/schdaude/.config/libreoffice/4; \ No newline at end of file