Lysozyme in water full version, using dataset_small, two workers, data_persistence True

Lysozyme in water full COMPSs application run at MareNostrum IV, using dataset_small with two workers

Publisher

[<#ROCrate::Organization https://ror.org/05sd8tv96 @properties={"@id"=>"https://ror.org/05sd8tv96", "@type"=>"Organization", "name"=>"Barcelona Supercomputing Center"}>]

License

Apache-2.0

Contents

• lysozyme_in_water_full.py
  Size: 8973
  Format: text/plain
• complete_graph.svg
  Size: 1640625
  Format: [["image/svg+xml", <#ROCrate::ContextualEntity https://www.nationalarchives.gov.uk/PRONOM/fmt/92 @properties={"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/92", "@type"=>"WebSite", "name"=>"Scalable Vector Graphics"}>]]
• lysozyme_in_water_full_no_mpi.py
  Size: 8868
  Format: text/plain
• lysozyme_in_water.py
  Size: 7601
  Format: text/plain
• lysozyme_in_water_full_singularity.py
  Size: 10194
  Format: text/plain
• App_Profile.json
  Size: 2912
  Format: ["application/json", <#ROCrate::ContextualEntity https://www.nationalarchives.gov.uk/PRONOM/fmt/817 @properties={"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/817", "@type"=>"WebSite", "name"=>"JSON Data Interchange Format"}>]
• compss_submission_command_line.txt
  Size: 764
  Format: text/plain
• ro-crate-info.yaml
  Size: 727
  Format: ["YAML", <#ROCrate::ContextualEntity https://www.nationalarchives.gov.uk/PRONOM/fmt/818 @properties={"@id"=>"https://www.nationalarchives.gov.uk/PRONOM/fmt/818", "@type"=>"WebSite", "name"=>"YAML"}>]
• launch_full.sh
  Size: 1581
• energy.selection
  Size: 3
• genion.group
  Size: 3
• ions.mdp
  Size: 1044
• minim.mdp
  Size: 971
• 133l.pdb
  Size: 116154
• 134l.pdb
  Size: 114615
• 1aki.pdb
  Size: 116316
• 1bhz.pdb
  Size: 117369
• 1bvx.pdb
  Size: 115425
• 1bwh.pdb
  Size: 115668
• 1bwi.pdb
  Size: 115506
• 1bwj.pdb
  Size: 116802
• 1c46.pdb
  Size: 132678
• 1ckh.pdb
  Size: 126279
• 1f0w.pdb
  Size: 121338
• 1f10.pdb
  Size: 119961
• 1fly.pdb
  Size: 110322
• 1gxv.pdb
  Size: 212058
• 1gxx.pdb
  Size: 213030
• 1hel.pdb
  Size: 123687
• 1hem.pdb
  Size: 121662
• 1hen.pdb
  Size: 121986
• 1heo.pdb
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• 1hep.pdb
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• 1heq.pdb
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• 1her.pdb
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• 1hsw.pdb
  Size: 119880
• 1hsx.pdb
  Size: 120042
• 1i20.pdb
  Size: 118422
• 1ioq.pdb
  Size: 115506
• 1ior.pdb
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• 1ios.pdb
  Size: 113400
• 1iot.pdb
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• 1ir7.pdb
  Size: 111942
• 1ir8.pdb
  Size: 114858
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• 1iy3.pdb
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• 1iy4.pdb
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• 1ja2.pdb
  Size: 95661
• 1ja4.pdb
  Size: 95499
• 1ja6.pdb
  Size: 95013
• 1jis.pdb
  Size: 120690
• 1jit.pdb
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• 1jiy.pdb
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• 1jj1.pdb
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• 1jpo.pdb
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• 1jwr.pdb
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• 1kxw.pdb
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• 1kxx.pdb
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• 1kxy.pdb
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• 1laa.pdb
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• 1lhh.pdb
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• 1lhi.pdb
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• 1lhj.pdb
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• 1lhk.pdb
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• 1lhl.pdb
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• 2lhm.pdb
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• 2lyz.pdb
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• 3a3r.pdb
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• 3exd.pdb
  Size: 218214
• 3iju.pdb
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  Size: 125469
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• 3qy4.pdb
  Size: 116397
• 3wmk.pdb
  Size: 211977
• 3wpj.pdb
  Size: 119475
• 3wvx.pdb
  Size: 122553
• 4axt.pdb
  Size: 206955
• 4b0d.pdb
  Size: 209790
• 4hv1.pdb
  Size: 115425
• 4hv2.pdb
  Size: 112914
• 4i8s.pdb
  Size: 117693
• 4ias.pdb
  Size: 113967
• 4lym.pdb
  Size: 128385
• 4lyo.pdb
  Size: 110727
• 4lyz.pdb
  Size: 133812
• 4nhi.pdb
  Size: 210762
• 4qeq.pdb
  Size: 208089
• 4r0p.pdb
  Size: 30294
• 4rlm.pdb
  Size: 113724
• 4rln.pdb
  Size: 112347
• 4wmg.pdb
  Size: 190107
• 5a3e.pdb
  Size: 186624
• 5amy.pdb
  Size: 125064
• 5e4p.pdb
  Size: 112995
• 5hnc.pdb
  Size: 116235
• 5hnl.pdb
  Size: 105138
• 5i4w.pdb
  Size: 125388
• 5k2k.pdb
  Size: 123282
• 5k2n.pdb
  Size: 218052
• 5k2p.pdb
  Size: 222183
• 5k2q.pdb
  Size: 217890
• 5k2r.pdb
  Size: 121743
• 5k2s.pdb
  Size: 123201
• 5lyt.pdb
  Size: 141345
• 5lyz.pdb
  Size: 133893
• 5njm.pdb
  Size: 277182
• 5yin.pdb
  Size: 122391
• 6gf0.pdb
  Size: 112023
• 6h0k.pdb
  Size: 111537
• 6h0l.pdb
  Size: 112428
• 6lyt.pdb
  Size: 127170
• 6lyz.pdb
  Size: 134379
• 6s2n.pdb
  Size: 111456
• 7byo.pdb
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• 7c09.pdb
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• 7d01.pdb
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• 7d02.pdb
  Size: 116964
• 7d04.pdb
  Size: 114372
• 7d05.pdb
  Size: 117855
• 7lyz.pdb
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• 8lyz.pdb
  Size: 120771
• 133l.gro
  Size: 100402
• 133l.top
  Size: 593157
• 133l_em.tpr
  Size: 1244624
• 133l_em_energy.edr
  Size: 8976
• 133l_ions.tpr
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• 133l_newbox.gro
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• 133l_potential.png
  Size: 4196
• 133l_potential.xvg
  Size: 2148
• 133l_solv.gro
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• 133l_solv_ions.gro
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• 134l.gro
  Size: 100177
• 134l.top
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• 134l_em.tpr
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• 134l_em_energy.edr
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• 134l_ions.tpr
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• 134l_newbox.gro
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• 134l_potential.png
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• 134l_potential.xvg
  Size: 2154
• 134l_solv.gro
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• 134l_solv_ions.gro
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• 1aki.gro
  Size: 98776
• 1aki.top
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• 1aki_em.tpr
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• 1aki_em_energy.edr
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• 1aki_ions.tpr
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• 1aki_newbox.gro
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• 1aki_potential.png
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• 1aki_potential.xvg
  Size: 2121
• 1aki_solv.gro
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• 1aki_solv_ions.gro
  Size: 1726975
• 1bhz.gro
  Size: 88471
• 1bhz.top
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• 1bhz_em.tpr
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• 1bhz_em_energy.edr
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• 1bhz_ions.tpr
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• 1bhz_newbox.gro
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• 1bhz_potential.png
  Size: 4384
• 1bhz_potential.xvg
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• 1bhz_solv.gro
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• 1bvx.gro
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• 1bvx_em_energy.edr
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• 1bvx_potential.png
  Size: 4192
• 1bvx_potential.xvg
  Size: 2154
• 1bvx_solv.gro
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• 1bvx_solv_ions.gro
  Size: 1591580
• 1bwh.gro
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  Size: 1447164
• 1bwh_em_energy.edr
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• 1bwh_ions.tpr
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  Size: 2150
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  Size: 100492
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  Size: 591433
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  Size: 1333676
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  Size: 8780
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  Size: 1332936
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  Size: 1605067
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  Size: 594177
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  Size: 101077
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  Size: 594654
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  Size: 1299300
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  Size: 8976
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  Size: 1298560
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  Size: 4058
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  Size: 101122
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  Size: 96391
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  Size: 2169
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  Size: 2129
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  Size: 2147
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  Size: 1559746
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  Size: 1316088
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  Size: 4161
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  Size: 2177
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  Size: 1593453
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  Size: 103785
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  Size: 1330076
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  Size: 1329336
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  Size: 4258
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  Size: 2115
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  Size: 1619025
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  Size: 1618293
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  Size: 98790
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  Size: 1335260
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  Size: 1334520
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  Size: 98790
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  Size: 4077
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  Size: 2159
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  Size: 1628745
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  Size: 1628013
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  Size: 102508
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  Size: 577632
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  Size: 1448080
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  Size: 8976
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  Size: 1447340
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  Size: 102448
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  Size: 4569
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  Size: 2144
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  Size: 1840303
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  Size: 1839556
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  Size: 98863
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  Size: 577635
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  Size: 1393504
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  Size: 8976
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  Size: 1392764
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  Size: 98803
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  Size: 3513
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  Size: 2159
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  Size: 1737973
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  Size: 1737226
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  Size: 94543
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  Size: 1390264
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  Size: 8976
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  Size: 94483
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  Size: 3433
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  Size: 2148
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  Size: 1731898
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  Size: 1731151
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  Size: 88248
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  Size: 577591
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  Size: 1307908
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  Size: 1307168
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  Size: 88248
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  Size: 4285
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  Size: 2132
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  Size: 1577433
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  Size: 1576722
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  Size: 95820
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  Size: 577625
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  Size: 1351460
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  Size: 8976
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  Size: 1350720
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  Size: 95820
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  Size: 4145
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  Size: 2131
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  Size: 1659120
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  Size: 1658388
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  Size: 115291
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  Size: 592458
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  Size: 1458228
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  Size: 8976
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  Size: 1457488
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  Size: 115291
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  Size: 4582
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  Size: 2129
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  Size: 1837216
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  Size: 1836505
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  Size: 112456
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  Size: 592461
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  Size: 2198604
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  Size: 8976
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  Size: 2197864
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  Size: 112456
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  Size: 3754
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  Size: 2190
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  Size: 3225421
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  Size: 3224710
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  Size: 110701
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  Size: 592464
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  Size: 1369092
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  Size: 8976
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  Size: 1368352
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  Size: 110701
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  Size: 4137
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  Size: 2162
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  Size: 1670086
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  Size: 1669375
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  Size: 120151
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  Size: 592454
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  Size: 2200836
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  Size: 8976
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  Size: 2200096
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  Size: 120151
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  Size: 4395
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  Size: 2196
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  Size: 3229606
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  Size: 3228895
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  Size: 113536
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  Size: 592458
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  Size: 1459236
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  Size: 8976
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  Size: 1458496
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  Size: 113536
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  Size: 4696
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  Size: 2130
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  Size: 1839106
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  Size: 1838395
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  Size: 106216
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  Size: 577623
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  Size: 1316324
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  Size: 8780
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  Size: 1315584
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  Size: 106216
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  Size: 4245
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  Size: 2133
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  Size: 1593241
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  Size: 1592508
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  Size: 106351
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  Size: 577626
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  Size: 1294076
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  Size: 8976
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  Size: 1293336
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  Size: 106351
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  Size: 4073
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  Size: 2161
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  Size: 1551526
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  Size: 1550793
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  Size: 94773
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  Size: 8780
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  Size: 1292064
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  Size: 94773
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  Size: 4029
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  Size: 2130
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  Size: 1547778
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  Size: 1546977
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  Size: 101355
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  Size: 1382996
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  Size: 8780
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  Size: 1382256
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  Size: 101355
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  Size: 4148
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  Size: 2124
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  Size: 1718250
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  Size: 1717518
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  Size: 100815
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  Size: 577616
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  Size: 1399916
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  Size: 8976
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  Size: 1399176
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  Size: 4771
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  Size: 2148
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  Size: 1749975
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  Size: 1749243
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  Size: 100950
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  Size: 1383572
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  Size: 8976
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  Size: 1382832
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  Size: 100950
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  Size: 4452
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  Size: 2129
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  Size: 1719330
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  Size: 1718598
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  Size: 110032
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  Size: 594097
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  Size: 1241404
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  Size: 8976
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  Size: 1240568
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  Size: 110032
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  Size: 4290
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  Size: 2159
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  Size: 1428442
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  Size: 1427911
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  Size: 108645
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  Size: 577622
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  Size: 1448896
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  Size: 8976
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  Size: 1448156
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  Size: 108645
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  Size: 4584
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  Size: 2159
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  Size: 1841775
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  Size: 1841064
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  Size: 101895
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  Size: 577622
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  Size: 1342048
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  Size: 8976
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  Size: 1341308
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  Size: 101895
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  Size: 3645
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  Size: 2131
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  Size: 1641435
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  Size: 1640724
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  Size: 99183
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  Size: 577610
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  Size: 1296676
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  Size: 8976
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  Size: 1295936
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  Size: 99183
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  Size: 4086
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  Size: 2162
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  Size: 1556373
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  Size: 1555662
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  Size: 98913
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  Size: 577610
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  Size: 1380268
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  Size: 8976
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  Size: 1379528
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  Size: 98913
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  Size: 4191
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  Size: 2160
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  Size: 1713108
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  Size: 1712397
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  Size: 100983
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  Size: 577063
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  Size: 1370784
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  Size: 8976
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  Size: 1369996
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  Size: 100983
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  Size: 4381
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  Size: 2155
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  Size: 1696008
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  Size: 1695387
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  Size: 119703
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  Size: 577610
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  Size: 1351252
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  Size: 8976
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  Size: 1350512
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  Size: 119703
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  Size: 4186
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  Size: 2131
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  Size: 1658703
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  Size: 1657992
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  Size: 99183
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  Size: 577607
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  Size: 1341172
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  Size: 8976
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  Size: 1340432
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  Size: 99183
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  Size: 4267
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  Size: 2154
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  Size: 1639803
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  Size: 1639092
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  Size: 99183
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  Size: 577610
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  Size: 1292428
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  Size: 8976
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  Size: 1291688
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  Size: 99183
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  Size: 4031
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  Size: 2161
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  Size: 1548408
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  Size: 1547697
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  Size: 93198
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  Size: 578129
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  Size: 1307368
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  Size: 8976
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  Size: 1306628
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  Size: 93198
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  Size: 4126
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  Size: 2163
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  Size: 1575768
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  Size: 1575057
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  Size: 91353
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  Size: 577613
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  Size: 1329292
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  Size: 8976
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  Size: 1328552
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  Size: 91353
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  Size: 4240
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  Size: 2162
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  Size: 1617528
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  Size: 1616817
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  Size: 110265
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  Size: 577619
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  Size: 1445368
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  Size: 8976
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  Size: 1444628
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  Size: 110265
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  Size: 4558
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  Size: 2145
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  Size: 1835160
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  Size: 1834449
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  Size: 101895
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  Size: 577619
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  Size: 1324336
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  Size: 8976
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  Size: 1323596
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  Size: 101895
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  Size: 3648
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  Size: 2152
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  Size: 1608225
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  Size: 1607514
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  Size: 99813
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  Size: 571160
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  Size: 1300228
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  Size: 8780
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  Size: 1299440
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  Size: 99813
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  Size: 4240
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  Size: 2119
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  Size: 1572663
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  Size: 1572042
• 3wmk.gro
  Size: 103098
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  Size: 577607
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  Size: 1342756
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  Size: 8976
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  Size: 1342016
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  Size: 103098
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  Size: 4299
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  Size: 2129
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  Size: 1642773
• 3wmk_solv_ions.gro
  Size: 1642062
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  Size: 1356992
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  Size: 97428
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  Size: 4128
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  Size: 2159
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  Size: 1670853
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  Size: 1670142
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  Size: 104223
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  Size: 576940
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  Size: 1287888
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  Size: 8976
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  Size: 2147
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  Size: 1540758
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  Size: 1539957
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  Size: 109308
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  Size: 4087
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  Size: 1626438
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  Size: 110793
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  Size: 110793
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  Size: 4150
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  Size: 1666533
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  Size: 98778
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  Size: 94593
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  Size: 1649388
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  Size: 96256
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  Size: 2155
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  Size: 1720398
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  Size: 106968
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  Size: 8976
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  Size: 4419
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  Size: 1673778
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  Size: 1673067
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  Size: 4953
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  Size: 229932
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  Size: 4953
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  Size: 2153
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  Size: 342858
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  Size: 342867
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  Size: 93378
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  Size: 1300904
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  Size: 2150
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  Size: 1565688
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  Size: 1564977
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  Size: 93648
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  Size: 577613
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  Size: 4280
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  Size: 2148
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  Size: 1574193
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  Size: 1573482
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  Size: 88653
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  Size: 8976
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  Size: 88653
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  Size: 2146
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  Size: 1663428
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  Size: 1662717
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  Size: 88743
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  Size: 572027
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  Size: 1295536
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  Size: 88743
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  Size: 4161
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  Size: 2159
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  Size: 1562403
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  Size: 1561692
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  Size: 103638
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  Size: 577610
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  Size: 1296892
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  Size: 8976
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  Size: 1296152
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  Size: 103638
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  Size: 4257
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  Size: 2146
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  Size: 1556778
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  Size: 1556067
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  Size: 99453
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  Size: 1355428
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  Size: 99453
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  Size: 4218
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  Size: 2153
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  Size: 1666533
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  Size: 1665822
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  Size: 102288
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  Size: 577610
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  Size: 1295164
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  Size: 8976
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  Size: 1294424
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  Size: 102288
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  Size: 4093
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  Size: 2163
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  Size: 1553538
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  Size: 1552827
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  Size: 91398
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  Size: 577984
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  Size: 1328996
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  Size: 8976
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  Size: 1328280
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  Size: 91398
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  Size: 4168
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  Size: 2162
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  Size: 1615683
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  Size: 1614882
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  Size: 115113
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  Size: 577610
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  Size: 1356436
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  Size: 8780
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  Size: 1355696
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  Size: 115113
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  Size: 4175
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  Size: 2129
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  Size: 1668423
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  Size: 1667712
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  Size: 104043
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  Size: 577613
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  Size: 1272700
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  Size: 8780
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  Size: 1271960
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  Size: 104043
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  Size: 4078
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  Size: 2148
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  Size: 1511418
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  Size: 1510707
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  Size: 108723
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  Size: 577742
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  Size: 1339564
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  Size: 8780
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  Size: 1338800
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  Size: 108723
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  Size: 4143
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  Size: 2102
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  Size: 1635033
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  Size: 1634322
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  Size: 111063
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  Size: 577607
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  Size: 1329580
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  Size: 8976
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  Size: 1328840
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  Size: 111063
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  Size: 4347
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  Size: 2144
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  Size: 1618068
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  Size: 1617357
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  Size: 107283
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  Size: 577610
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  Size: 1325188
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  Size: 1324448
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  Size: 107283
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  Size: 4333
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  Size: 2159
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  Size: 1609833
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  Size: 1609122
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  Size: 104718
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  Size: 577604
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  Size: 1299052
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  Size: 1298312
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  Size: 104718
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  Size: 4048
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  Size: 2159
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  Size: 1560828
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  Size: 106203
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  Size: 1290916
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  Size: 106203
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  Size: 4084
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  Size: 2164
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  Size: 1545573
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  Size: 1544862
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  Size: 120525
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  Size: 578006
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  Size: 1424328
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  Size: 8976
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  Size: 1423564
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  Size: 120525
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  Size: 4317
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  Size: 2165
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  Size: 1793580
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  Size: 1792869
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  Size: 101895
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  Size: 577619
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  Size: 1287256
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  Size: 8976
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  Size: 1286516
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  Size: 101895
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  Size: 4051
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  Size: 2149
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  Size: 1538700
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  Size: 1537989
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  Size: 97563
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  Size: 577607
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  Size: 1314172
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  Size: 8976
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  Size: 1313432
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  Size: 97563
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  Size: 4147
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  Size: 2130
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  Size: 1589178
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  Size: 1588467
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  Size: 107283
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  Size: 577609
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  Size: 1226764
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  Size: 8976
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  Size: 1226024
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  Size: 107283
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  Size: 4345
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  Size: 2155
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  Size: 1425288
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  Size: 1424577
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  Size: 93198
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  Size: 572030
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  Size: 1350040
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  Size: 8780
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  Size: 1349300
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  Size: 93198
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  Size: 4386
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  Size: 2148
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  Size: 1664598
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  Size: 1663887
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  Size: 97248
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  Size: 572027
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  Size: 1350616
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  Size: 8976
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  Size: 1349876
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  Size: 97248
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  Size: 4394
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  Size: 2130
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  Size: 1665678
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  Size: 1664967
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  Size: 98193
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  Size: 572030
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  Size: 1391728
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  Size: 8976
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  Size: 1390988
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  Size: 98193
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  Size: 4631
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  Size: 2163
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  Size: 1742763
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  Size: 1742052
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  Size: 101760
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  Size: 577625
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  Size: 1333336
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  Size: 8780
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  Size: 1332596
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  Size: 101760
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  Size: 4257
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  Size: 2134
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  Size: 1625100
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  Size: 1624389
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  Size: 101895
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  Size: 577624
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  Size: 1214896
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  Size: 8976
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  Size: 1214156
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  Size: 101895
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  Size: 3758
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  Size: 2146
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  Size: 1403025
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  Size: 1402314
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  Size: 96348
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  Size: 577607
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  Size: 1348012
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  Size: 8780
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  Size: 1347272
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  Size: 96348
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  Size: 4224
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  Size: 2100
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  Size: 1652628
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  Size: 1651917
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  Size: 102018
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  Size: 577607
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  Size: 1318996
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  Size: 8976
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  Size: 1318256
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  Size: 102018
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  Size: 4186
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  Size: 2167
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  Size: 1598223
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  Size: 1597512
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  Size: 101613
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  Size: 577607
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  Size: 1328716
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  Size: 8976
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  Size: 1327976
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  Size: 101613
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  Size: 4173
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  Size: 2157
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  Size: 1616448
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  Size: 1615737
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  Size: 96888
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  Size: 577610
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  Size: 1351612
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  Size: 8976
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  Size: 1350872
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  Size: 96888
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  Size: 4181
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  Size: 2132
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  Size: 1659378
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  Size: 1658667
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  Size: 100803
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  Size: 577610
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  Size: 1325332
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  Size: 8780
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  Size: 1324592
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  Size: 100803
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  Size: 4087
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  Size: 2117
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  Size: 1610103
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  Size: 1609392
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  Size: 99723
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  Size: 577604
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  Size: 1331452
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  Size: 8780
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  Size: 1330712
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  Size: 99723
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  Size: 4244
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  Size: 2126
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  Size: 1621578
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  Size: 1620867
• 7d04.gro
  Size: 97968
• 7d04.top
  Size: 577610
• 7d04_em.tpr
  Size: 1326196
• 7d04_em_energy.edr
  Size: 8780
• 7d04_ions.tpr
  Size: 1325456
• 7d04_newbox.gro
  Size: 97968
• 7d04_potential.png
  Size: 4199
• 7d04_potential.xvg
  Size: 2119
• 7d04_solv.gro
  Size: 1611723
• 7d04_solv_ions.gro
  Size: 1611012
• 7d05.gro
  Size: 98913
• 7d05.top
  Size: 577613
• 7d05_em.tpr
  Size: 1333684
• 7d05_em_energy.edr
  Size: 8780
• 7d05_ions.tpr
  Size: 1332944
• 7d05_newbox.gro
  Size: 98913
• 7d05_potential.png
  Size: 4289
• 7d05_potential.xvg
  Size: 2126
• 7d05_solv.gro
  Size: 1625763
• 7d05_solv_ions.gro
  Size: 1625052
• 7lyz.gro
  Size: 88320
• 7lyz.top
  Size: 577596
• 7lyz_em.tpr
  Size: 1187464
• 7lyz_em_energy.edr
  Size: 8976
• 7lyz_ions.tpr
  Size: 1186724
• 7lyz_newbox.gro
  Size: 88260
• 7lyz_potential.png
  Size: 4065
• 7lyz_potential.xvg
  Size: 2167
• 7lyz_solv.gro
  Size: 1351590
• 7lyz_solv_ions.gro
  Size: 1350879
• 8lyz.gro
  Size: 88260
• 8lyz.top
  Size: 577597
• 8lyz_em.tpr
  Size: 1343272
• 8lyz_em_energy.edr
  Size: 8976
• 8lyz_ions.tpr
  Size: 1342532
• 8lyz_newbox.gro
  Size: 88260
• 8lyz_potential.png
  Size: 3467
• 8lyz_potential.xvg
  Size: 2162
• 8lyz_solv.gro
  Size: 1643730
• 8lyz_solv_ions.gro
  Size: 1643019
• POTENTIAL_RESULTS.png
  Size: 231510