--- !ruby/object:ProtocolDataset::DataSet 
#===============================================================================
# Data set description
#===============================================================================

description: !ruby/object:ProtocolDataset::DataSetDescription 
  name: PL-REX_1k

  references: 
    "10.1038/s41467-024-45431-8": "A. Pecina, J. Fanfrlík, M. Lepšík and J. Řezáč; Nature Communications 2024, 15, 1127."

  text: "PL-REX protein-ligand complexes - small model (~ 1000 atoms)"

  method_geometry: |
    PM6-D3H4X/MM optimization of ligand and surroundings

  method_energy: |
    wB97X-D3BJ/DZVP-DFT

  units: kcal/mol

  global_setup:
    job: interaction
    geometry_setup_from_file: yes

  groups:
    - 001-CA2
    - 002-HIV-PR
    - 003-CK2
    - 004-AR
    - 005-Cath-D
    - 006-BACE1
    - 007-JAK1
    - 008-Trypsin
    - 009-CDK2
    - 010-MMP12


#===============================================================================
# Items
#===============================================================================

items: 
- !ruby/object:ProtocolDataset::DataSetItem
  name: 001-CA2 / 5NXG
  shortname: 001-CA2__5NXG
  geometry: PLREX_1k:001-CA2__5NXG
  reference_value: -211.986070
  group: '001-CA2'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 001-CA2 / 5NXI
  shortname: 001-CA2__5NXI
  geometry: PLREX_1k:001-CA2__5NXI
  reference_value: -212.762001
  group: '001-CA2'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 001-CA2 / 5NXO
  shortname: 001-CA2__5NXO
  geometry: PLREX_1k:001-CA2__5NXO
  reference_value: -207.566633
  group: '001-CA2'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 001-CA2 / 5NXP
  shortname: 001-CA2__5NXP
  geometry: PLREX_1k:001-CA2__5NXP
  reference_value: -220.995195
  group: '001-CA2'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 001-CA2 / 5NXV
  shortname: 001-CA2__5NXV
  geometry: PLREX_1k:001-CA2__5NXV
  reference_value: -209.193367
  group: '001-CA2'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 001-CA2 / 5NXW
  shortname: 001-CA2__5NXW
  geometry: PLREX_1k:001-CA2__5NXW
  reference_value: -209.312981
  group: '001-CA2'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 001-CA2 / 5NY1
  shortname: 001-CA2__5NY1
  geometry: PLREX_1k:001-CA2__5NY1
  reference_value: -211.770575
  group: '001-CA2'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 001-CA2 / 5NY3
  shortname: 001-CA2__5NY3
  geometry: PLREX_1k:001-CA2__5NY3
  reference_value: -209.830885
  group: '001-CA2'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 001-CA2 / 5NY6
  shortname: 001-CA2__5NY6
  geometry: PLREX_1k:001-CA2__5NY6
  reference_value: -215.492711
  group: '001-CA2'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 001-CA2 / 5NYA
  shortname: 001-CA2__5NYA
  geometry: PLREX_1k:001-CA2__5NYA
  reference_value: -201.860703
  group: '001-CA2'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / 1HSG
  shortname: 002-HIV-PR__1HSG
  geometry: PLREX_1k:002-HIV-PR__1HSG
  reference_value: -159.435575
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / 1HXW
  shortname: 002-HIV-PR__1HXW
  geometry: PLREX_1k:002-HIV-PR__1HXW
  reference_value: -164.946378
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / 1IZH
  shortname: 002-HIV-PR__1IZH
  geometry: PLREX_1k:002-HIV-PR__1IZH
  reference_value: -185.505719
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / 1T3R
  shortname: 002-HIV-PR__1T3R
  geometry: PLREX_1k:002-HIV-PR__1T3R
  reference_value: -142.717734
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / 2Q54
  shortname: 002-HIV-PR__2Q54
  geometry: PLREX_1k:002-HIV-PR__2Q54
  reference_value: -148.951645
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / 2Q55
  shortname: 002-HIV-PR__2Q55
  geometry: PLREX_1k:002-HIV-PR__2Q55
  reference_value: -158.114394
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / 2Q5K
  shortname: 002-HIV-PR__2Q5K
  geometry: PLREX_1k:002-HIV-PR__2Q5K
  reference_value: -154.372809
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / 3EKX
  shortname: 002-HIV-PR__3EKX
  geometry: PLREX_1k:002-HIV-PR__3EKX
  reference_value: -147.016885
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / 3EL1
  shortname: 002-HIV-PR__3EL1
  geometry: PLREX_1k:002-HIV-PR__3EL1
  reference_value: -172.162621
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / 3NU3
  shortname: 002-HIV-PR__3NU3
  geometry: PLREX_1k:002-HIV-PR__3NU3
  reference_value: -134.549749
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / 3OXC
  shortname: 002-HIV-PR__3OXC
  geometry: PLREX_1k:002-HIV-PR__3OXC
  reference_value: -168.251819
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / 5HVP
  shortname: 002-HIV-PR__5HVP
  geometry: PLREX_1k:002-HIV-PR__5HVP
  reference_value: -177.938239
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / model13a
  shortname: 002-HIV-PR__model13a
  geometry: PLREX_1k:002-HIV-PR__model13a
  reference_value: -156.857683
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / model13c
  shortname: 002-HIV-PR__model13c
  geometry: PLREX_1k:002-HIV-PR__model13c
  reference_value: -149.031132
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / model13d
  shortname: 002-HIV-PR__model13d
  geometry: PLREX_1k:002-HIV-PR__model13d
  reference_value: -150.287780
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / model16a
  shortname: 002-HIV-PR__model16a
  geometry: PLREX_1k:002-HIV-PR__model16a
  reference_value: -148.080949
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / model16e
  shortname: 002-HIV-PR__model16e
  geometry: PLREX_1k:002-HIV-PR__model16e
  reference_value: -141.467736
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / model16f
  shortname: 002-HIV-PR__model16f
  geometry: PLREX_1k:002-HIV-PR__model16f
  reference_value: -150.523078
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / model22a
  shortname: 002-HIV-PR__model22a
  geometry: PLREX_1k:002-HIV-PR__model22a
  reference_value: -147.096694
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / model22d
  shortname: 002-HIV-PR__model22d
  geometry: PLREX_1k:002-HIV-PR__model22d
  reference_value: -151.568438
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / model23a
  shortname: 002-HIV-PR__model23a
  geometry: PLREX_1k:002-HIV-PR__model23a
  reference_value: -140.381072
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 002-HIV-PR / model25d
  shortname: 002-HIV-PR__model25d
  geometry: PLREX_1k:002-HIV-PR__model25d
  reference_value: -147.421502
  group: '002-HIV-PR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 1F0Q
  shortname: 003-CK2__1F0Q
  geometry: PLREX_1k:003-CK2__1F0Q
  reference_value: -41.139106
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 1J91
  shortname: 003-CK2__1J91
  geometry: PLREX_1k:003-CK2__1J91
  reference_value: -38.947121
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 1M2P
  shortname: 003-CK2__1M2P
  geometry: PLREX_1k:003-CK2__1M2P
  reference_value: -45.80861
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 1M2Q
  shortname: 003-CK2__1M2Q
  geometry: PLREX_1k:003-CK2__1M2Q
  reference_value: -49.295931
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 1M2R
  shortname: 003-CK2__1M2R
  geometry: PLREX_1k:003-CK2__1M2R
  reference_value: -51.229631
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 1ZOE
  shortname: 003-CK2__1ZOE
  geometry: PLREX_1k:003-CK2__1ZOE
  reference_value: -45.791032
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 1ZOG
  shortname: 003-CK2__1ZOG
  geometry: PLREX_1k:003-CK2__1ZOG
  reference_value: -42.555769
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 1ZOH
  shortname: 003-CK2__1ZOH
  geometry: PLREX_1k:003-CK2__1ZOH
  reference_value: -51.919153
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 2OXD
  shortname: 003-CK2__2OXD
  geometry: PLREX_1k:003-CK2__2OXD
  reference_value: -38.405105
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 2OXX
  shortname: 003-CK2__2OXX
  geometry: PLREX_1k:003-CK2__2OXX
  reference_value: -42.19382
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 2OXY
  shortname: 003-CK2__2OXY
  geometry: PLREX_1k:003-CK2__2OXY
  reference_value: -36.496863
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 3KXG
  shortname: 003-CK2__3KXG
  geometry: PLREX_1k:003-CK2__3KXG
  reference_value: -42.526149
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 3KXH
  shortname: 003-CK2__3KXH
  geometry: PLREX_1k:003-CK2__3KXH
  reference_value: -134.643144
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 3KXM
  shortname: 003-CK2__3KXM
  geometry: PLREX_1k:003-CK2__3KXM
  reference_value: -58.056914
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 3KXN
  shortname: 003-CK2__3KXN
  geometry: PLREX_1k:003-CK2__3KXN
  reference_value: -35.021862
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 003-CK2 / 3PVG
  shortname: 003-CK2__3PVG
  geometry: PLREX_1k:003-CK2__3PVG
  reference_value: -75.016767
  group: '003-CK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 1US0
  shortname: 004-AR__1US0
  geometry: PLREX_1k:004-AR__1US0
  reference_value: -116.680655
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 2IKG
  shortname: 004-AR__2IKG
  geometry: PLREX_1k:004-AR__2IKG
  reference_value: -135.386865
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 2IKH
  shortname: 004-AR__2IKH
  geometry: PLREX_1k:004-AR__2IKH
  reference_value: -121.543611
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 2IKI
  shortname: 004-AR__2IKI
  geometry: PLREX_1k:004-AR__2IKI
  reference_value: -122.467019
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 2IKJ
  shortname: 004-AR__2IKJ
  geometry: PLREX_1k:004-AR__2IKJ
  reference_value: -125.205567
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 4LAU
  shortname: 004-AR__4LAU
  geometry: PLREX_1k:004-AR__4LAU
  reference_value: -123.618057
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 4LAZ
  shortname: 004-AR__4LAZ
  geometry: PLREX_1k:004-AR__4LAZ
  reference_value: -129.805655
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 4LB3
  shortname: 004-AR__4LB3
  geometry: PLREX_1k:004-AR__4LB3
  reference_value: -130.783351
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 4LB4
  shortname: 004-AR__4LB4
  geometry: PLREX_1k:004-AR__4LB4
  reference_value: -126.052267
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 4LBR
  shortname: 004-AR__4LBR
  geometry: PLREX_1k:004-AR__4LBR
  reference_value: -133.005096
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 4LBS
  shortname: 004-AR__4LBS
  geometry: PLREX_1k:004-AR__4LBS
  reference_value: -126.028743
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 4QXI
  shortname: 004-AR__4QXI
  geometry: PLREX_1k:004-AR__4QXI
  reference_value: -134.458136
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 4XZH
  shortname: 004-AR__4XZH
  geometry: PLREX_1k:004-AR__4XZH
  reference_value: -127.369693
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 004-AR / 4XZI
  shortname: 004-AR__4XZI
  geometry: PLREX_1k:004-AR__4XZI
  reference_value: -124.182738
  group: '004-AR'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 005-Cath-D / 6QBG
  shortname: 005-Cath-D__6QBG
  geometry: PLREX_1k:005-Cath-D__6QBG
  reference_value: -141.732017
  group: '005-Cath-D'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 005-Cath-D / 6QBH
  shortname: 005-Cath-D__6QBH
  geometry: PLREX_1k:005-Cath-D__6QBH
  reference_value: -134.751124
  group: '005-Cath-D'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 005-Cath-D / 6QCB
  shortname: 005-Cath-D__6QCB
  geometry: PLREX_1k:005-Cath-D__6QCB
  reference_value: -138.796832
  group: '005-Cath-D'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 005-Cath-D / model08
  shortname: 005-Cath-D__model08
  geometry: PLREX_1k:005-Cath-D__model08
  reference_value: -134.844637
  group: '005-Cath-D'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 005-Cath-D / model22
  shortname: 005-Cath-D__model22
  geometry: PLREX_1k:005-Cath-D__model22
  reference_value: -139.915296
  group: '005-Cath-D'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 005-Cath-D / model24
  shortname: 005-Cath-D__model24
  geometry: PLREX_1k:005-Cath-D__model24
  reference_value: -133.665897
  group: '005-Cath-D'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 005-Cath-D / model25
  shortname: 005-Cath-D__model25
  geometry: PLREX_1k:005-Cath-D__model25
  reference_value: -149.973598
  group: '005-Cath-D'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 005-Cath-D / model31
  shortname: 005-Cath-D__model31
  geometry: PLREX_1k:005-Cath-D__model31
  reference_value: -136.937643
  group: '005-Cath-D'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 005-Cath-D / model35
  shortname: 005-Cath-D__model35
  geometry: PLREX_1k:005-Cath-D__model35
  reference_value: -137.814556
  group: '005-Cath-D'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 005-Cath-D / model36
  shortname: 005-Cath-D__model36
  geometry: PLREX_1k:005-Cath-D__model36
  reference_value: -112.987377
  group: '005-Cath-D'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 006-BACE1 / 5QCO
  shortname: 006-BACE1__5QCO
  geometry: PLREX_1k:006-BACE1__5QCO
  reference_value: -52.469598
  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 006-BACE1 / 5QCP
  shortname: 006-BACE1__5QCP
  geometry: PLREX_1k:006-BACE1__5QCP
  reference_value: -53.010414
  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 006-BACE1 / 5QCR
  shortname: 006-BACE1__5QCR
  geometry: PLREX_1k:006-BACE1__5QCR
  reference_value: -132.45281
  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 006-BACE1 / 5QCT
  shortname: 006-BACE1__5QCT
  geometry: PLREX_1k:006-BACE1__5QCT
  reference_value: -138.47573
  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 006-BACE1 / 5QCU
  shortname: 006-BACE1__5QCU
  geometry: PLREX_1k:006-BACE1__5QCU
  reference_value: -134.12098
  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 006-BACE1 / 5QCV
  shortname: 006-BACE1__5QCV
  geometry: PLREX_1k:006-BACE1__5QCV
  reference_value: -43.668864
  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 006-BACE1 / 5QCX
  shortname: 006-BACE1__5QCX
  geometry: PLREX_1k:006-BACE1__5QCX
  reference_value: -47.485104
  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 006-BACE1 / 5QCY
  shortname: 006-BACE1__5QCY
  geometry: PLREX_1k:006-BACE1__5QCY
  reference_value: -63.324648
  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 006-BACE1 / 5QCZ
  shortname: 006-BACE1__5QCZ
  geometry: PLREX_1k:006-BACE1__5QCZ
  reference_value: -42.338148
  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 006-BACE1 / 5QD0
  shortname: 006-BACE1__5QD0
  geometry: PLREX_1k:006-BACE1__5QD0
  reference_value: -51.837431
  group: '006-BACE1'
  tags: ''

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  geometry: PLREX_1k:006-BACE1__5QD1
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  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  reference_value: -47.053961
  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:006-BACE1__5QD3
  reference_value: -45.227926
  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:006-BACE1__5QD5
  reference_value: -48.822136
  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:006-BACE1__5QD9
  reference_value: -56.152004
  group: '006-BACE1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 006-BACE1__5QDA
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  reference_value: -46.774372
  group: '006-BACE1'
  tags: ''

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  geometry: PLREX_1k:007-JAK1__4E4L
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  group: '007-JAK1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  group: '007-JAK1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  reference_value: -112.641478
  group: '007-JAK1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:007-JAK1__4EHZ
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  group: '007-JAK1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:007-JAK1__4EI4
  reference_value: -81.834434
  group: '007-JAK1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:007-JAK1__4FK6
  reference_value: -104.602497
  group: '007-JAK1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:007-JAK1__4I5C
  reference_value: -88.563106
  group: '007-JAK1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:007-JAK1__4IVB
  reference_value: -87.281765
  group: '007-JAK1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:007-JAK1__4IVC
  reference_value: -104.102503
  group: '007-JAK1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:007-JAK1__4IVD
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  group: '007-JAK1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:007-JAK1__4K6Z
  reference_value: -92.595875
  group: '007-JAK1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:007-JAK1__4K77
  reference_value: -64.249562
  group: '007-JAK1'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:008-Trypsin__1K1I
  reference_value: -199.041512
  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:008-Trypsin__1K1J
  reference_value: -197.067556
  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:008-Trypsin__1K1L
  reference_value: -194.467559
  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:008-Trypsin__1K1M
  reference_value: -194.772911
  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:008-Trypsin__1K1N
  reference_value: -146.32979
  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 008-Trypsin__2ZHD
  geometry: PLREX_1k:008-Trypsin__2ZHD
  reference_value: -223.670614
  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:008-Trypsin__2ZQ2
  reference_value: -222.637919
  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 008-Trypsin__3LJJ
  geometry: PLREX_1k:008-Trypsin__3LJJ
  reference_value: -220.327345
  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 008-Trypsin__3LJO
  geometry: PLREX_1k:008-Trypsin__3LJO
  reference_value: -218.065465
  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 008-Trypsin__5MNG
  geometry: PLREX_1k:008-Trypsin__5MNG
  reference_value: -140.648751
  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:008-Trypsin__5MO2
  reference_value: -133.109705
  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:008-Trypsin__6SY3
  reference_value: -188.974773
  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:008-Trypsin__6T0M
  reference_value: -221.793044
  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:008-Trypsin__6T0P
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  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:008-Trypsin__6T5W
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  group: '008-Trypsin'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:009-CDK2__3QQK
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  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:009-CDK2__3QTQ
  reference_value: -72.42
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 009-CDK2__3QTR
  geometry: PLREX_1k:009-CDK2__3QTR
  reference_value: -68.08
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:009-CDK2__3QTS
  reference_value: -74.76
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:009-CDK2__3QTU
  reference_value: -136.08
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 009-CDK2__3QTW
  geometry: PLREX_1k:009-CDK2__3QTW
  reference_value: -79.69
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:009-CDK2__3QTX
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  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:009-CDK2__3QTZ
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  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:009-CDK2__3QU0
  reference_value: -108.20
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:009-CDK2__3QXP
  reference_value: -112.61
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:009-CDK2__3R8U
  reference_value: -69.77
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:009-CDK2__3R8V
  reference_value: -64.55
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  geometry: PLREX_1k:009-CDK2__3R8Z
  reference_value: -55.73
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 009-CDK2__3R9D
  geometry: PLREX_1k:009-CDK2__3R9D
  reference_value: -112.60
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 009-CDK2__3R9N
  geometry: PLREX_1k:009-CDK2__3R9N
  reference_value: -68.24
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 009-CDK2__3RAH
  geometry: PLREX_1k:009-CDK2__3RAH
  reference_value: -74.47
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 009-CDK2__3RAK
  geometry: PLREX_1k:009-CDK2__3RAK
  reference_value: -97.00
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 009-CDK2__3RAL
  geometry: PLREX_1k:009-CDK2__3RAL
  reference_value: -105.74
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 009-CDK2 / 3RJC
  shortname: 009-CDK2__3RJC
  geometry: PLREX_1k:009-CDK2__3RJC
  reference_value: -67.77
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 009-CDK2 / 3RK5
  shortname: 009-CDK2__3RK5
  geometry: PLREX_1k:009-CDK2__3RK5
  reference_value: -146.14
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 009-CDK2 / 3RK7
  shortname: 009-CDK2__3RK7
  geometry: PLREX_1k:009-CDK2__3RK7
  reference_value: -92.55
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 009-CDK2 / 3RK9
  shortname: 009-CDK2__3RK9
  geometry: PLREX_1k:009-CDK2__3RK9
  reference_value: -72.32
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 009-CDK2 / 3RKB
  shortname: 009-CDK2__3RKB
  geometry: PLREX_1k:009-CDK2__3RKB
  reference_value: -72.21
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 009-CDK2 / 3RMF
  shortname: 009-CDK2__3RMF
  geometry: PLREX_1k:009-CDK2__3RMF
  reference_value: -103.77
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 009-CDK2 / 3RNI
  shortname: 009-CDK2__3RNI
  geometry: PLREX_1k:009-CDK2__3RNI
  reference_value: -95.57
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 009-CDK2__3RPV
  geometry: PLREX_1k:009-CDK2__3RPV
  reference_value: -105.50
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 009-CDK2 / 3RPY
  shortname: 009-CDK2__3RPY
  geometry: PLREX_1k:009-CDK2__3RPY
  reference_value: -84.74
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 009-CDK2 / 3S00
  shortname: 009-CDK2__3S00
  geometry: PLREX_1k:009-CDK2__3S00
  reference_value: -64.69
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 009-CDK2 / 3S0O
  shortname: 009-CDK2__3S0O
  geometry: PLREX_1k:009-CDK2__3S0O
  reference_value: -64.21
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 009-CDK2 / 3S1H
  shortname: 009-CDK2__3S1H
  geometry: PLREX_1k:009-CDK2__3S1H
  reference_value: -103.98
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 009-CDK2 / 3SQQ
  shortname: 009-CDK2__3SQQ
  geometry: PLREX_1k:009-CDK2__3SQQ
  reference_value: -101.63
  group: '009-CDK2'
  tags: ''

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 3EHX
  shortname: 010-MMP12__3EHX
  geometry: PLREX_1k:010-MMP12__3EHX
  reference_value: -128.7636
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 3EHY
  shortname: 010-MMP12__3EHY
  geometry: PLREX_1k:010-MMP12__3EHY
  reference_value: -112.8932
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
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  shortname: 010-MMP12__3F15
  geometry: PLREX_1k:010-MMP12__3F15
  reference_value: -133.4276
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 3F16
  shortname: 010-MMP12__3F16
  geometry: PLREX_1k:010-MMP12__3F16
  reference_value: -129.7306
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 3F17
  shortname: 010-MMP12__3F17
  geometry: PLREX_1k:010-MMP12__3F17
  reference_value: -132.0572
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 3F18
  shortname: 010-MMP12__3F18
  geometry: PLREX_1k:010-MMP12__3F18
  reference_value: -133.0437
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 3F19
  shortname: 010-MMP12__3F19
  geometry: PLREX_1k:010-MMP12__3F19
  reference_value: -119.6322
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 3F1A
  shortname: 010-MMP12__3F1A
  geometry: PLREX_1k:010-MMP12__3F1A
  reference_value: -118.1000
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 3LK8
  shortname: 010-MMP12__3LK8
  geometry: PLREX_1k:010-MMP12__3LK8
  reference_value: -123.8649
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 3N2U
  shortname: 010-MMP12__3N2U
  geometry: PLREX_1k:010-MMP12__3N2U
  reference_value: -154.4589
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 3N2V
  shortname: 010-MMP12__3N2V
  geometry: PLREX_1k:010-MMP12__3N2V
  reference_value: -131.5157
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 3NX7
  shortname: 010-MMP12__3NX7
  geometry: PLREX_1k:010-MMP12__3NX7
  reference_value: -126.8986
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 3RTS
  shortname: 010-MMP12__3RTS
  geometry: PLREX_1k:010-MMP12__3RTS
  reference_value: -125.8815
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 3RTT
  shortname: 010-MMP12__3RTT
  geometry: PLREX_1k:010-MMP12__3RTT
  reference_value: -126.2656
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 4GUY
  shortname: 010-MMP12__4GUY
  geometry: PLREX_1k:010-MMP12__4GUY
  reference_value: -134.3903
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 5LAB
  shortname: 010-MMP12__5LAB
  geometry: PLREX_1k:010-MMP12__5LAB
  reference_value: -126.0748
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 6RD0
  shortname: 010-MMP12__6RD0
  geometry: PLREX_1k:010-MMP12__6RD0
  reference_value: -72.8879
  group: '010-MMP12'
  tags: 'zinc'

- !ruby/object:ProtocolDataset::DataSetItem
  name: 010-MMP12 / 6RLY
  shortname: 010-MMP12__6RLY
  geometry: PLREX_1k:010-MMP12__6RLY
  reference_value: -60.7087
  group: '010-MMP12'
  tags: 'zinc'