--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: PLFrag547 references: "10.1021/acs.jcim.9b01171": "Kříž K.; Řezáč, J.; J. Chem. Inf. Model.2020, 60, 1453-1460" text: "PLFrag547 - Protein-ligand fragments" method_geometry: | Fragments from processed PDB files method_energy: | MP2-F12/cc-pVDZ-F12 + DLPNO-CCSD(T)/aug-cc-pVDZ correction (Tight DLPNO thresholds) units: kcal/mol groups: - neutral-neutral - charged-neutral - charged-charged global_setup: job: interaction geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: 01 10GS_01_bbn shortname: 01_10GS_01 geometry: PLFrag547:10GS_01 reference_value: -2.184 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 02 10GS_02_bbn shortname: 02_10GS_02 geometry: PLFrag547:10GS_02 reference_value: -0.132 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 03 10GS_03_bbn shortname: 03_10GS_03 geometry: PLFrag547:10GS_03 reference_value: 0.428 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 04 10GS_04_bbn shortname: 04_10GS_04 geometry: PLFrag547:10GS_04 reference_value: 4.504 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 05 10GS_05_bbn shortname: 05_10GS_05 geometry: PLFrag547:10GS_05 reference_value: -11.437 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 06 10GS_06_pro shortname: 06_10GS_06 geometry: PLFrag547:10GS_06 reference_value: -6.883 group: charged-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 07 10GS_07_bbn shortname: 07_10GS_07 geometry: PLFrag547:10GS_07 reference_value: -6.112 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 08 10GS_08_bbn shortname: 08_10GS_08 geometry: PLFrag547:10GS_08 reference_value: -14.282 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 09 10GS_09_bbn shortname: 09_10GS_09 geometry: PLFrag547:10GS_09 reference_value: -4.063 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 10 10GS_10_bbn shortname: 10_10GS_10 geometry: PLFrag547:10GS_10 reference_value: -3.957 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 11 10GS_11_bbn shortname: 11_10GS_11 geometry: PLFrag547:10GS_11 reference_value: -0.762 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 12 10GS_12_tyr shortname: 12_10GS_12 geometry: PLFrag547:10GS_12 reference_value: -7.821 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 13 10GS_13_phe shortname: 13_10GS_13 geometry: PLFrag547:10GS_13 reference_value: -5.857 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 14 10GS_14_val shortname: 14_10GS_14 geometry: PLFrag547:10GS_14 reference_value: -1.308 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 15 10GS_15_arg shortname: 15_10GS_15 geometry: PLFrag547:10GS_15 reference_value: -53.819 group: charged-charged tags: "CAT,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 16 10GS_16_val shortname: 16_10GS_16 geometry: PLFrag547:10GS_16 reference_value: -0.618 group: charged-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 17 10GS_17_trp shortname: 17_10GS_17 geometry: PLFrag547:10GS_17 reference_value: -19.558 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 18 10GS_18_lys shortname: 18_10GS_18 geometry: PLFrag547:10GS_18 reference_value: -89.344 group: charged-charged tags: "CAT,short" - !ruby/object:ProtocolDataset::DataSetItem name: 19 10GS_19_gln shortname: 19_10GS_19 geometry: PLFrag547:10GS_19 reference_value: -32.038 group: charged-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 20 10GS_20_leu shortname: 20_10GS_20 geometry: PLFrag547:10GS_20 reference_value: -1.287 group: charged-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 21 10GS_21_gln shortname: 21_10GS_21 geometry: PLFrag547:10GS_21 reference_value: -10.897 group: charged-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 22 10GS_22_ser shortname: 22_10GS_22 geometry: PLFrag547:10GS_22 reference_value: -11.270 group: charged-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 23 10GS_23_tyr shortname: 23_10GS_23 geometry: PLFrag547:10GS_23 reference_value: -1.617 group: charged-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 24 10GS_24_asp shortname: 24_10GS_24 geometry: PLFrag547:10GS_24 reference_value: 19.608 group: charged-charged tags: "ANI,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 25 10GS_25_asp shortname: 25_10GS_25 geometry: PLFrag547:10GS_25 reference_value: -14.741 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 26 2CET_01_bbn shortname: 26_2CET_01 geometry: PLFrag547:2CET_01 reference_value: 0.231 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 27 2CET_02_bbn shortname: 27_2CET_02 geometry: PLFrag547:2CET_02 reference_value: -0.814 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 28 2CET_03_ala shortname: 28_2CET_03 geometry: PLFrag547:2CET_03 reference_value: -0.260 group: charged-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 29 2CET_04_gln shortname: 29_2CET_04 geometry: PLFrag547:2CET_04 reference_value: -9.867 group: charged-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 30 2CET_05_arg shortname: 30_2CET_05 geometry: PLFrag547:2CET_05 reference_value: 34.922 group: charged-charged tags: "CAT,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 31 2CET_06_hie shortname: 31_2CET_06 geometry: PLFrag547:2CET_06 reference_value: -1.059 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 32 2CET_07_trp shortname: 32_2CET_07 geometry: PLFrag547:2CET_07 reference_value: -5.045 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 33 2CET_08_asn shortname: 33_2CET_08 geometry: PLFrag547:2CET_08 reference_value: -2.421 group: charged-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 34 2CET_09_glu shortname: 34_2CET_09 geometry: PLFrag547:2CET_09 reference_value: -103.150 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 35 2CET_10_val shortname: 35_2CET_10 geometry: PLFrag547:2CET_10 reference_value: -2.021 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 36 2CET_11_val shortname: 36_2CET_11 geometry: PLFrag547:2CET_11 reference_value: -0.645 group: charged-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 37 2CET_12_hie shortname: 37_2CET_12 geometry: PLFrag547:2CET_12 reference_value: -0.152 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 38 2CET_13_asn shortname: 38_2CET_13 geometry: PLFrag547:2CET_13 reference_value: -0.471 group: charged-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 39 2CET_14_asn shortname: 39_2CET_14 geometry: PLFrag547:2CET_14 reference_value: 3.300 group: charged-neutral tags: "POL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 40 2CET_15_tyr shortname: 40_2CET_15 geometry: PLFrag547:2CET_15 reference_value: -6.712 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 41 2CET_16_met shortname: 41_2CET_16 geometry: PLFrag547:2CET_16 reference_value: -0.626 group: charged-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 42 2CET_17_trp shortname: 42_2CET_17 geometry: PLFrag547:2CET_17 reference_value: -4.775 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 43 2CET_18_glu shortname: 43_2CET_18 geometry: PLFrag547:2CET_18 reference_value: -92.916 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 44 2CET_19_trp shortname: 44_2CET_19 geometry: PLFrag547:2CET_19 reference_value: -9.608 group: charged-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 45 2CET_20_asn shortname: 45_2CET_20 geometry: PLFrag547:2CET_20 reference_value: 0.300 group: charged-neutral tags: "POL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 46 2CET_21_glu shortname: 46_2CET_21 geometry: PLFrag547:2CET_21 reference_value: -110.346 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 47 2CET_22_trp shortname: 47_2CET_22 geometry: PLFrag547:2CET_22 reference_value: -2.321 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 48 2CET_23_phe shortname: 48_2CET_23 geometry: PLFrag547:2CET_23 reference_value: -5.529 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 49 2FVD_01_bbn shortname: 49_2FVD_01 geometry: PLFrag547:2FVD_01 reference_value: -1.071 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 50 2FVD_02_bbn shortname: 50_2FVD_02 geometry: PLFrag547:2FVD_02 reference_value: -0.993 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 51 2FVD_03_bbn shortname: 51_2FVD_03 geometry: PLFrag547:2FVD_03 reference_value: -0.802 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 52 2FVD_04_bbn shortname: 52_2FVD_04 geometry: PLFrag547:2FVD_04 reference_value: -0.422 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 53 2FVD_05_bbn shortname: 53_2FVD_05 geometry: PLFrag547:2FVD_05 reference_value: -5.863 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 54 2FVD_06_bbn shortname: 54_2FVD_06 geometry: PLFrag547:2FVD_06 reference_value: -3.338 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 55 2FVD_07_bbn shortname: 55_2FVD_07 geometry: PLFrag547:2FVD_07 reference_value: -8.131 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 56 2FVD_08_bbn shortname: 56_2FVD_08 geometry: PLFrag547:2FVD_08 reference_value: -2.300 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 57 2FVD_09_bbn shortname: 57_2FVD_09 geometry: PLFrag547:2FVD_09 reference_value: -7.877 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 58 2FVD_10_bbn shortname: 58_2FVD_10 geometry: PLFrag547:2FVD_10 reference_value: 1.604 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 59 2FVD_11_bbn shortname: 59_2FVD_11 geometry: PLFrag547:2FVD_11 reference_value: -1.444 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 60 2FVD_12_bbn shortname: 60_2FVD_12 geometry: PLFrag547:2FVD_12 reference_value: 0.235 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 61 2FVD_13_bbn shortname: 61_2FVD_13 geometry: PLFrag547:2FVD_13 reference_value: -3.477 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 62 2FVD_14_bbn shortname: 62_2FVD_14 geometry: PLFrag547:2FVD_14 reference_value: 0.073 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 63 2FVD_15_bbn shortname: 63_2FVD_15 geometry: PLFrag547:2FVD_15 reference_value: -0.301 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 64 2FVD_16_bbn shortname: 64_2FVD_16 geometry: PLFrag547:2FVD_16 reference_value: -3.018 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 65 2FVD_17_ile shortname: 65_2FVD_17 geometry: PLFrag547:2FVD_17 reference_value: -3.780 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 66 2FVD_18_val shortname: 66_2FVD_18 geometry: PLFrag547:2FVD_18 reference_value: -2.692 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 67 2FVD_19_ala shortname: 67_2FVD_19 geometry: PLFrag547:2FVD_19 reference_value: -1.773 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 68 2FVD_20_lys shortname: 68_2FVD_20 geometry: PLFrag547:2FVD_20 reference_value: -5.495 group: charged-neutral tags: "CAT,short" - !ruby/object:ProtocolDataset::DataSetItem name: 69 2FVD_21_val shortname: 69_2FVD_21 geometry: PLFrag547:2FVD_21 reference_value: -1.148 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 70 2FVD_22_phe shortname: 70_2FVD_22 geometry: PLFrag547:2FVD_22 reference_value: -2.355 group: neutral-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 71 2FVD_23_glu shortname: 71_2FVD_23 geometry: PLFrag547:2FVD_23 reference_value: -1.405 group: charged-neutral tags: "ANI,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 72 2FVD_24_phe shortname: 72_2FVD_24 geometry: PLFrag547:2FVD_24 reference_value: -3.086 group: neutral-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 73 2FVD_25_leu shortname: 73_2FVD_25 geometry: PLFrag547:2FVD_25 reference_value: -1.099 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 74 2FVD_26_hie shortname: 74_2FVD_26 geometry: PLFrag547:2FVD_26 reference_value: -0.527 group: neutral-neutral tags: "ARO,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 75 2FVD_27_gln shortname: 75_2FVD_27 geometry: PLFrag547:2FVD_27 reference_value: -3.566 group: neutral-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 76 2FVD_28_asp shortname: 76_2FVD_28 geometry: PLFrag547:2FVD_28 reference_value: -9.816 group: charged-neutral tags: "ANI,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 77 2FVD_29_lys shortname: 77_2FVD_29 geometry: PLFrag547:2FVD_29 reference_value: -18.966 group: charged-neutral tags: "CAT,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 78 2FVD_30_asn shortname: 78_2FVD_30 geometry: PLFrag547:2FVD_30 reference_value: -4.527 group: neutral-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 79 2FVD_31_leu shortname: 79_2FVD_31 geometry: PLFrag547:2FVD_31 reference_value: -4.344 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 80 2FVD_32_ala shortname: 80_2FVD_32 geometry: PLFrag547:2FVD_32 reference_value: -1.161 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 81 2FVD_33_asp shortname: 81_2FVD_33 geometry: PLFrag547:2FVD_33 reference_value: -9.472 group: charged-neutral tags: "ANI,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 82 2OBF_01_bbn shortname: 82_2OBF_01 geometry: PLFrag547:2OBF_01 reference_value: -0.518 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 83 2OBF_02_bbn shortname: 83_2OBF_02 geometry: PLFrag547:2OBF_02 reference_value: -7.805 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 84 2OBF_03_bbn shortname: 84_2OBF_03 geometry: PLFrag547:2OBF_03 reference_value: 0.825 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 85 2OBF_04_bbn shortname: 85_2OBF_04 geometry: PLFrag547:2OBF_04 reference_value: -3.767 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 86 2OBF_05_bbn shortname: 86_2OBF_05 geometry: PLFrag547:2OBF_05 reference_value: -0.402 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 87 2OBF_06_bbn shortname: 87_2OBF_06 geometry: PLFrag547:2OBF_06 reference_value: -0.817 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 88 2OBF_07_pro shortname: 88_2OBF_07 geometry: PLFrag547:2OBF_07 reference_value: -1.039 group: charged-neutral tags: "POL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 89 2OBF_08_bbn shortname: 89_2OBF_08 geometry: PLFrag547:2OBF_08 reference_value: 0.362 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 90 2OBF_09_bbn shortname: 90_2OBF_09 geometry: PLFrag547:2OBF_09 reference_value: -0.473 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 91 2OBF_10_bbn shortname: 91_2OBF_10 geometry: PLFrag547:2OBF_10 reference_value: -5.683 group: charged-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 92 2OBF_11_bbn shortname: 92_2OBF_11 geometry: PLFrag547:2OBF_11 reference_value: 0.668 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 93 2OBF_12_bbn shortname: 93_2OBF_12 geometry: PLFrag547:2OBF_12 reference_value: 1.836 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 94 2OBF_13_bbn shortname: 94_2OBF_13 geometry: PLFrag547:2OBF_13 reference_value: -2.971 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 95 2OBF_14_tyr shortname: 95_2OBF_14 geometry: PLFrag547:2OBF_14 reference_value: -6.909 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 96 2OBF_15_asn shortname: 96_2OBF_15 geometry: PLFrag547:2OBF_15 reference_value: -7.005 group: charged-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 97 2OBF_16_tyr shortname: 97_2OBF_16 geometry: PLFrag547:2OBF_16 reference_value: -5.912 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 98 2OBF_17_arg shortname: 98_2OBF_17 geometry: PLFrag547:2OBF_17 reference_value: 41.108 group: charged-charged tags: "CAT,short" - !ruby/object:ProtocolDataset::DataSetItem name: 99 2OBF_18_leu shortname: 99_2OBF_18 geometry: PLFrag547:2OBF_18 reference_value: -0.537 group: charged-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 100 2OBF_19_val shortname: 100_2OBF_19 geometry: PLFrag547:2OBF_19 reference_value: -2.422 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 101 2OBF_20_ala shortname: 101_2OBF_20 geometry: PLFrag547:2OBF_20 reference_value: -0.973 group: charged-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 102 2OBF_21_leu shortname: 102_2OBF_21 geometry: PLFrag547:2OBF_21 reference_value: -1.240 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 103 2OBF_22_tyr shortname: 103_2OBF_22 geometry: PLFrag547:2OBF_22 reference_value: -3.891 group: charged-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 104 2OBF_23_tyr shortname: 104_2OBF_23 geometry: PLFrag547:2OBF_23 reference_value: -2.925 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 105 2OBF_24_phe shortname: 105_2OBF_24 geometry: PLFrag547:2OBF_24 reference_value: -9.337 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 106 2OBF_25_ala shortname: 106_2OBF_25 geometry: PLFrag547:2OBF_25 reference_value: -0.605 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 107 2OBF_26_ala shortname: 107_2OBF_26 geometry: PLFrag547:2OBF_26 reference_value: -1.585 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 108 2OBF_27_glu shortname: 108_2OBF_27 geometry: PLFrag547:2OBF_27 reference_value: -135.109 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 109 2OBF_28_tyr shortname: 109_2OBF_28 geometry: PLFrag547:2OBF_28 reference_value: -8.661 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 110 2OBF_29_val shortname: 110_2OBF_29 geometry: PLFrag547:2OBF_29 reference_value: -0.943 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 111 2OBF_30_met shortname: 111_2OBF_30 geometry: PLFrag547:2OBF_30 reference_value: -0.341 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 112 2OBF_31_asp shortname: 112_2OBF_31 geometry: PLFrag547:2OBF_31 reference_value: -82.912 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 113 2OBF_32_val shortname: 113_2OBF_32 geometry: PLFrag547:2OBF_32 reference_value: -1.915 group: charged-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 114 2OBF_33_val shortname: 114_2OBF_33 geometry: PLFrag547:2OBF_33 reference_value: -1.506 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 115 2P4Y_01_bbn shortname: 115_2P4Y_01 geometry: PLFrag547:2P4Y_01 reference_value: 0.633 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 116 2P4Y_02_bbn shortname: 116_2P4Y_02 geometry: PLFrag547:2P4Y_02 reference_value: -3.158 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 117 2P4Y_03_bbn shortname: 117_2P4Y_03 geometry: PLFrag547:2P4Y_03 reference_value: -1.621 group: charged-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 118 2P4Y_04_bbn shortname: 118_2P4Y_04 geometry: PLFrag547:2P4Y_04 reference_value: -0.504 group: charged-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 119 2P4Y_05_bbn shortname: 119_2P4Y_05 geometry: PLFrag547:2P4Y_05 reference_value: -3.285 group: charged-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 120 2P4Y_06_bbn shortname: 120_2P4Y_06 geometry: PLFrag547:2P4Y_06 reference_value: -1.259 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 121 2P4Y_07_bbn shortname: 121_2P4Y_07 geometry: PLFrag547:2P4Y_07 reference_value: -1.965 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 122 2P4Y_08_bbn shortname: 122_2P4Y_08 geometry: PLFrag547:2P4Y_08 reference_value: -1.945 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 123 2P4Y_09_bbn shortname: 123_2P4Y_09 geometry: PLFrag547:2P4Y_09 reference_value: -0.814 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 124 2P4Y_10_bbn shortname: 124_2P4Y_10 geometry: PLFrag547:2P4Y_10 reference_value: -1.060 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 125 2P4Y_11_bbn shortname: 125_2P4Y_11 geometry: PLFrag547:2P4Y_11 reference_value: -1.549 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 126 2P4Y_12_bbn shortname: 126_2P4Y_12 geometry: PLFrag547:2P4Y_12 reference_value: -1.648 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 127 2P4Y_13_bbn shortname: 127_2P4Y_13 geometry: PLFrag547:2P4Y_13 reference_value: 0.388 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 128 2P4Y_14_bbn shortname: 128_2P4Y_14 geometry: PLFrag547:2P4Y_14 reference_value: -7.223 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 129 2P4Y_15_bbn shortname: 129_2P4Y_15 geometry: PLFrag547:2P4Y_15 reference_value: -22.002 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 130 2P4Y_16_bbn shortname: 130_2P4Y_16 geometry: PLFrag547:2P4Y_16 reference_value: -6.373 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 131 2P4Y_17_phe shortname: 131_2P4Y_17 geometry: PLFrag547:2P4Y_17 reference_value: -0.118 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 132 2P4Y_18_ile shortname: 132_2P4Y_18 geometry: PLFrag547:2P4Y_18 reference_value: -0.958 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 133 2P4Y_19_cys shortname: 133_2P4Y_19 geometry: PLFrag547:2P4Y_19 reference_value: -5.376 group: charged-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 134 2P4Y_20_phe shortname: 134_2P4Y_20 geometry: PLFrag547:2P4Y_20 reference_value: -1.502 group: charged-neutral tags: "ARO,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 135 2P4Y_21_arg shortname: 135_2P4Y_21 geometry: PLFrag547:2P4Y_21 reference_value: -70.559 group: charged-charged tags: "CAT,short" - !ruby/object:ProtocolDataset::DataSetItem name: 136 2P4Y_22_ser shortname: 136_2P4Y_22 geometry: PLFrag547:2P4Y_22 reference_value: -1.952 group: charged-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 137 2P4Y_23_ala shortname: 137_2P4Y_23 geometry: PLFrag547:2P4Y_23 reference_value: -2.010 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 138 2P4Y_24_glu shortname: 138_2P4Y_24 geometry: PLFrag547:2P4Y_24 reference_value: 19.435 group: charged-charged tags: "ANI,long" - !ruby/object:ProtocolDataset::DataSetItem name: 139 2P4Y_25_ile shortname: 139_2P4Y_25 geometry: PLFrag547:2P4Y_25 reference_value: -1.935 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 140 2P4Y_26_ile shortname: 140_2P4Y_26 geometry: PLFrag547:2P4Y_26 reference_value: -2.787 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 141 2P4Y_27_tyr shortname: 141_2P4Y_27 geometry: PLFrag547:2P4Y_27 reference_value: -1.841 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 142 2P4Y_28_met shortname: 142_2P4Y_28 geometry: PLFrag547:2P4Y_28 reference_value: -2.641 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 143 2P4Y_29_leu shortname: 143_2P4Y_29 geometry: PLFrag547:2P4Y_29 reference_value: -4.607 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 144 2P4Y_30_leu shortname: 144_2P4Y_30 geometry: PLFrag547:2P4Y_30 reference_value: -2.673 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 145 2P4Y_31_val shortname: 145_2P4Y_31 geometry: PLFrag547:2P4Y_31 reference_value: -1.593 group: charged-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 146 2P4Y_32_ile shortname: 146_2P4Y_32 geometry: PLFrag547:2P4Y_32 reference_value: -7.524 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 147 2P4Y_33_ser shortname: 147_2P4Y_33 geometry: PLFrag547:2P4Y_33 reference_value: -3.787 group: charged-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 148 2P4Y_34_met shortname: 148_2P4Y_34 geometry: PLFrag547:2P4Y_34 reference_value: -2.077 group: charged-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 149 2P4Y_35_leu shortname: 149_2P4Y_35 geometry: PLFrag547:2P4Y_35 reference_value: -1.370 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 150 2P4Y_36_phe shortname: 150_2P4Y_36 geometry: PLFrag547:2P4Y_36 reference_value: -1.510 group: charged-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 151 2P4Y_37_met shortname: 151_2P4Y_37 geometry: PLFrag547:2P4Y_37 reference_value: -3.066 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 152 2P4Y_38_lys shortname: 152_2P4Y_38 geometry: PLFrag547:2P4Y_38 reference_value: -28.948 group: charged-charged tags: "CAT,long" - !ruby/object:ProtocolDataset::DataSetItem name: 153 2P4Y_39_hie shortname: 153_2P4Y_39 geometry: PLFrag547:2P4Y_39 reference_value: -1.154 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 154 2VOT_01_bbn shortname: 154_2VOT_01 geometry: PLFrag547:2VOT_01 reference_value: 2.471 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 155 2VOT_02_bbn shortname: 155_2VOT_02 geometry: PLFrag547:2VOT_02 reference_value: 0.834 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 156 2VOT_03_bbn shortname: 156_2VOT_03 geometry: PLFrag547:2VOT_03 reference_value: 1.814 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 157 2VOT_04_trp shortname: 157_2VOT_04 geometry: PLFrag547:2VOT_04 reference_value: -1.855 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 158 2VOT_05_asp shortname: 158_2VOT_05 geometry: PLFrag547:2VOT_05 reference_value: -108.715 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 159 2VOT_06_trp shortname: 159_2VOT_06 geometry: PLFrag547:2VOT_06 reference_value: -0.130 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 160 2VOT_07_arg shortname: 160_2VOT_07 geometry: PLFrag547:2VOT_07 reference_value: 41.149 group: charged-charged tags: "CAT,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 161 2VOT_08_trp shortname: 161_2VOT_08 geometry: PLFrag547:2VOT_08 reference_value: -1.687 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 162 2VOT_09_cys shortname: 162_2VOT_09 geometry: PLFrag547:2VOT_09 reference_value: -1.784 group: charged-neutral tags: "POL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 163 2VOT_10_asn shortname: 163_2VOT_10 geometry: PLFrag547:2VOT_10 reference_value: -3.554 group: charged-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 164 2VOT_11_glu shortname: 164_2VOT_11 geometry: PLFrag547:2VOT_11 reference_value: -109.350 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 165 2VOT_12_glu shortname: 165_2VOT_12 geometry: PLFrag547:2VOT_12 reference_value: -45.354 group: charged-charged tags: "ANI,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 166 2VOT_13_trp shortname: 166_2VOT_13 geometry: PLFrag547:2VOT_13 reference_value: -0.448 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 167 2VOT_14_trp shortname: 167_2VOT_14 geometry: PLFrag547:2VOT_14 reference_value: 0.355 group: charged-neutral tags: "ARO,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 168 2VOT_15_hip shortname: 168_2VOT_15 geometry: PLFrag547:2VOT_15 reference_value: 52.496 group: charged-charged tags: "CAT,long" - !ruby/object:ProtocolDataset::DataSetItem name: 169 2VOT_16_trp shortname: 169_2VOT_16 geometry: PLFrag547:2VOT_16 reference_value: -7.689 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 170 2VOT_17_tyr shortname: 170_2VOT_17 geometry: PLFrag547:2VOT_17 reference_value: -4.084 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 171 2VOT_18_glu shortname: 171_2VOT_18 geometry: PLFrag547:2VOT_18 reference_value: -111.797 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 172 2VOT_19_ser shortname: 172_2VOT_19 geometry: PLFrag547:2VOT_19 reference_value: 0.657 group: charged-neutral tags: "POL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 173 2VOT_20_ser shortname: 173_2VOT_20 geometry: PLFrag547:2VOT_20 reference_value: -1.306 group: charged-neutral tags: "POL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 174 2VOT_21_trp shortname: 174_2VOT_21 geometry: PLFrag547:2VOT_21 reference_value: -14.338 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 175 2VOT_22_trp shortname: 175_2VOT_22 geometry: PLFrag547:2VOT_22 reference_value: -7.156 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 176 2VW5_01_bbn shortname: 176_2VW5_01 geometry: PLFrag547:2VW5_01 reference_value: -1.602 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 177 2VW5_02_bbn shortname: 177_2VW5_02 geometry: PLFrag547:2VW5_02 reference_value: -2.012 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 178 2VW5_03_bbn shortname: 178_2VW5_03 geometry: PLFrag547:2VW5_03 reference_value: -0.165 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 179 2VW5_04_bbn shortname: 179_2VW5_04 geometry: PLFrag547:2VW5_04 reference_value: -0.347 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 180 2VW5_05_bbn shortname: 180_2VW5_05 geometry: PLFrag547:2VW5_05 reference_value: -1.513 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 181 2VW5_06_bbn shortname: 181_2VW5_06 geometry: PLFrag547:2VW5_06 reference_value: 0.010 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 182 2VW5_07_bbn shortname: 182_2VW5_07 geometry: PLFrag547:2VW5_07 reference_value: -0.062 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 183 2VW5_08_bbn shortname: 183_2VW5_08 geometry: PLFrag547:2VW5_08 reference_value: -0.306 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 184 2VW5_09_bbn shortname: 184_2VW5_09 geometry: PLFrag547:2VW5_09 reference_value: -1.959 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 185 2VW5_10_bbn shortname: 185_2VW5_10 geometry: PLFrag547:2VW5_10 reference_value: -0.747 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 186 2VW5_11_bbn shortname: 186_2VW5_11 geometry: PLFrag547:2VW5_11 reference_value: -3.942 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 187 2VW5_12_bbn shortname: 187_2VW5_12 geometry: PLFrag547:2VW5_12 reference_value: 0.092 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 188 2VW5_13_bbn shortname: 188_2VW5_13 geometry: PLFrag547:2VW5_13 reference_value: -7.609 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 189 2VW5_14_bbn shortname: 189_2VW5_14 geometry: PLFrag547:2VW5_14 reference_value: -2.653 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 190 2VW5_15_bbn shortname: 190_2VW5_15 geometry: PLFrag547:2VW5_15 reference_value: 0.119 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 191 2VW5_16_asn shortname: 191_2VW5_16 geometry: PLFrag547:2VW5_16 reference_value: -6.153 group: neutral-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 192 2VW5_17_ala shortname: 192_2VW5_17 geometry: PLFrag547:2VW5_17 reference_value: -0.437 group: neutral-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 193 2VW5_18_asp shortname: 193_2VW5_18 geometry: PLFrag547:2VW5_18 reference_value: -27.702 group: charged-neutral tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 194 2VW5_19_ala shortname: 194_2VW5_19 geometry: PLFrag547:2VW5_19 reference_value: -1.574 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 195 2VW5_20_lys shortname: 195_2VW5_20 geometry: PLFrag547:2VW5_20 reference_value: -16.841 group: charged-neutral tags: "CAT,short" - !ruby/object:ProtocolDataset::DataSetItem name: 196 2VW5_21_asp shortname: 196_2VW5_21 geometry: PLFrag547:2VW5_21 reference_value: -20.676 group: charged-neutral tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 197 2VW5_22_ile shortname: 197_2VW5_22 geometry: PLFrag547:2VW5_22 reference_value: -0.966 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 198 2VW5_23_met shortname: 198_2VW5_23 geometry: PLFrag547:2VW5_23 reference_value: -5.847 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 199 2VW5_24_glu shortname: 199_2VW5_24 geometry: PLFrag547:2VW5_24 reference_value: -6.855 group: charged-neutral tags: "ANI,long" - !ruby/object:ProtocolDataset::DataSetItem name: 200 2VW5_25_asn shortname: 200_2VW5_25 geometry: PLFrag547:2VW5_25 reference_value: -1.838 group: neutral-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 201 2VW5_26_leu shortname: 201_2VW5_26 geometry: PLFrag547:2VW5_26 reference_value: -1.397 group: neutral-neutral tags: "NPL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 202 2VW5_28_val shortname: 202_2VW5_28 geometry: PLFrag547:2VW5_28 reference_value: -0.688 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 203 2VW5_29_phe shortname: 203_2VW5_29 geometry: PLFrag547:2VW5_29 reference_value: -3.685 group: neutral-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 204 2VW5_30_tyr shortname: 204_2VW5_30 geometry: PLFrag547:2VW5_30 reference_value: -1.319 group: neutral-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 205 2VW5_31_val shortname: 205_2VW5_31 geometry: PLFrag547:2VW5_31 reference_value: -0.469 group: neutral-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 206 2VW5_32_thr shortname: 206_2VW5_32 geometry: PLFrag547:2VW5_32 reference_value: -4.575 group: neutral-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 207 2VW5_33_leu shortname: 207_2VW5_33 geometry: PLFrag547:2VW5_33 reference_value: -0.905 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 208 2XB8_01_bbn shortname: 208_2XB8_01 geometry: PLFrag547:2XB8_01 reference_value: 2.947 group: charged-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 209 2XB8_02_bbn shortname: 209_2XB8_02 geometry: PLFrag547:2XB8_02 reference_value: -3.648 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 210 2XB8_03_bbn shortname: 210_2XB8_03 geometry: PLFrag547:2XB8_03 reference_value: -2.281 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 211 2XB8_04_bbn shortname: 211_2XB8_04 geometry: PLFrag547:2XB8_04 reference_value: -3.228 group: charged-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 212 2XB8_05_bbn shortname: 212_2XB8_05 geometry: PLFrag547:2XB8_05 reference_value: -1.707 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 213 2XB8_06_bbn shortname: 213_2XB8_06 geometry: PLFrag547:2XB8_06 reference_value: 1.795 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 214 2XB8_07_bbn shortname: 214_2XB8_07 geometry: PLFrag547:2XB8_07 reference_value: 0.743 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 215 2XB8_08_bbn shortname: 215_2XB8_08 geometry: PLFrag547:2XB8_08 reference_value: -8.427 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 216 2XB8_09_bbn shortname: 216_2XB8_09 geometry: PLFrag547:2XB8_09 reference_value: -4.519 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 217 2XB8_10_bbn shortname: 217_2XB8_10 geometry: PLFrag547:2XB8_10 reference_value: -1.881 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 218 2XB8_11_bbn shortname: 218_2XB8_11 geometry: PLFrag547:2XB8_11 reference_value: -3.191 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 219 2XB8_12_bbn shortname: 219_2XB8_12 geometry: PLFrag547:2XB8_12 reference_value: -18.509 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 220 2XB8_13_bbn shortname: 220_2XB8_13 geometry: PLFrag547:2XB8_13 reference_value: -18.726 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 221 2XB8_14_bbn shortname: 221_2XB8_14 geometry: PLFrag547:2XB8_14 reference_value: 3.105 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 222 2XB8_15_bbn shortname: 222_2XB8_15 geometry: PLFrag547:2XB8_15 reference_value: -1.108 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 223 2XB8_16_asn shortname: 223_2XB8_16 geometry: PLFrag547:2XB8_16 reference_value: 0.457 group: charged-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 224 2XB8_17_leu shortname: 224_2XB8_17 geometry: PLFrag547:2XB8_17 reference_value: -4.157 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 225 2XB8_18_arg shortname: 225_2XB8_18 geometry: PLFrag547:2XB8_18 reference_value: -24.340 group: charged-charged tags: "CAT,short" - !ruby/object:ProtocolDataset::DataSetItem name: 226 2XB8_19_leu shortname: 226_2XB8_19 geometry: PLFrag547:2XB8_19 reference_value: -0.451 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 227 2XB8_20_arg shortname: 227_2XB8_20 geometry: PLFrag547:2XB8_20 reference_value: -19.929 group: charged-charged tags: "CAT,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 228 2XB8_21_tyr shortname: 228_2XB8_21 geometry: PLFrag547:2XB8_21 reference_value: -7.905 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 229 2XB8_22_asn shortname: 229_2XB8_22 geometry: PLFrag547:2XB8_22 reference_value: -9.067 group: charged-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 230 2XB8_23_thr shortname: 230_2XB8_23 geometry: PLFrag547:2XB8_23 reference_value: -1.159 group: charged-neutral tags: "POL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 231 2XB8_24_hid shortname: 231_2XB8_24 geometry: PLFrag547:2XB8_24 reference_value: -4.787 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 232 2XB8_25_hie shortname: 232_2XB8_25 geometry: PLFrag547:2XB8_25 reference_value: 3.033 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 233 2XB8_26_ile shortname: 233_2XB8_26 geometry: PLFrag547:2XB8_26 reference_value: -3.670 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 234 2XB8_27_ser shortname: 234_2XB8_27 geometry: PLFrag547:2XB8_27 reference_value: -13.012 group: charged-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 235 2XB8_28_val shortname: 235_2XB8_28 geometry: PLFrag547:2XB8_28 reference_value: -1.439 group: charged-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 236 2XB8_29_arg shortname: 236_2XB8_29 geometry: PLFrag547:2XB8_29 reference_value: -51.470 group: charged-charged tags: "CAT,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 237 2XB8_30_arg shortname: 237_2XB8_30 geometry: PLFrag547:2XB8_30 reference_value: -58.856 group: charged-charged tags: "CAT,short" - !ruby/object:ProtocolDataset::DataSetItem name: 238 2XB8_31_val shortname: 238_2XB8_31 geometry: PLFrag547:2XB8_31 reference_value: -0.697 group: charged-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 239 2XB8_32_asp shortname: 239_2XB8_32 geometry: PLFrag547:2XB8_32 reference_value: 28.727 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 240 2XB8_33_glu shortname: 240_2XB8_33 geometry: PLFrag547:2XB8_33 reference_value: 22.273 group: charged-charged tags: "ANI,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 241 2YKI_01_bbn shortname: 241_2YKI_01 geometry: PLFrag547:2YKI_01 reference_value: 0.150 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 242 2YKI_02_bbn shortname: 242_2YKI_02 geometry: PLFrag547:2YKI_02 reference_value: -0.223 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 243 2YKI_03_bbn shortname: 243_2YKI_03 geometry: PLFrag547:2YKI_03 reference_value: -0.885 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 244 2YKI_04_bbn shortname: 244_2YKI_04 geometry: PLFrag547:2YKI_04 reference_value: -0.501 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 245 2YKI_05_bbn shortname: 245_2YKI_05 geometry: PLFrag547:2YKI_05 reference_value: -1.095 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 246 2YKI_06_bbn shortname: 246_2YKI_06 geometry: PLFrag547:2YKI_06 reference_value: -0.852 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 247 2YKI_07_bbn shortname: 247_2YKI_07 geometry: PLFrag547:2YKI_07 reference_value: -1.001 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 248 2YKI_08_bbn shortname: 248_2YKI_08 geometry: PLFrag547:2YKI_08 reference_value: -10.123 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 249 2YKI_09_bbn shortname: 249_2YKI_09 geometry: PLFrag547:2YKI_09 reference_value: -0.006 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 250 2YKI_10_bbn shortname: 250_2YKI_10 geometry: PLFrag547:2YKI_10 reference_value: -1.105 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 251 2YKI_11_bbn shortname: 251_2YKI_11 geometry: PLFrag547:2YKI_11 reference_value: -4.313 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 252 2YKI_12_bbn shortname: 252_2YKI_12 geometry: PLFrag547:2YKI_12 reference_value: -1.057 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 253 2YKI_13_bbn shortname: 253_2YKI_13 geometry: PLFrag547:2YKI_13 reference_value: -0.391 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 254 2YKI_14_bbn shortname: 254_2YKI_14 geometry: PLFrag547:2YKI_14 reference_value: -1.846 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 255 2YKI_15_bbn shortname: 255_2YKI_15 geometry: PLFrag547:2YKI_15 reference_value: -0.336 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 256 2YKI_16_bbn shortname: 256_2YKI_16 geometry: PLFrag547:2YKI_16 reference_value: -0.240 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 257 2YKI_17_bbn shortname: 257_2YKI_17 geometry: PLFrag547:2YKI_17 reference_value: -2.670 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 258 2YKI_18_bbn shortname: 258_2YKI_18 geometry: PLFrag547:2YKI_18 reference_value: -1.851 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 259 2YKI_19_bbn shortname: 259_2YKI_19 geometry: PLFrag547:2YKI_19 reference_value: 0.096 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 260 2YKI_20_bbn shortname: 260_2YKI_20 geometry: PLFrag547:2YKI_20 reference_value: 0.160 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 261 2YKI_21_bbn shortname: 261_2YKI_21 geometry: PLFrag547:2YKI_21 reference_value: -0.036 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 262 2YKI_22_phe shortname: 262_2YKI_22 geometry: PLFrag547:2YKI_22 reference_value: -2.016 group: neutral-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 263 2YKI_23_gln shortname: 263_2YKI_23 geometry: PLFrag547:2YKI_23 reference_value: -0.677 group: neutral-neutral tags: "POL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 264 2YKI_24_ile shortname: 264_2YKI_24 geometry: PLFrag547:2YKI_24 reference_value: -1.114 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 265 2YKI_25_leu shortname: 265_2YKI_25 geometry: PLFrag547:2YKI_25 reference_value: -0.415 group: neutral-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 266 2YKI_26_asn shortname: 266_2YKI_26 geometry: PLFrag547:2YKI_26 reference_value: -7.324 group: neutral-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 267 2YKI_27_ser shortname: 267_2YKI_27 geometry: PLFrag547:2YKI_27 reference_value: 0.118 group: neutral-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 268 2YKI_28_ala shortname: 268_2YKI_28 geometry: PLFrag547:2YKI_28 reference_value: -0.284 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 269 2YKI_29_asp shortname: 269_2YKI_29 geometry: PLFrag547:2YKI_29 reference_value: -25.837 group: charged-neutral tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 270 2YKI_30_ile shortname: 270_2YKI_30 geometry: PLFrag547:2YKI_30 reference_value: -0.373 group: neutral-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 271 2YKI_31_met shortname: 271_2YKI_31 geometry: PLFrag547:2YKI_31 reference_value: -7.012 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 272 2YKI_32_leu shortname: 272_2YKI_32 geometry: PLFrag547:2YKI_32 reference_value: -1.697 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 273 2YKI_33_ile shortname: 273_2YKI_33 geometry: PLFrag547:2YKI_33 reference_value: -0.356 group: neutral-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 274 2YKI_34_leu shortname: 274_2YKI_34 geometry: PLFrag547:2YKI_34 reference_value: -5.688 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 275 2YKI_35_ile shortname: 275_2YKI_35 geometry: PLFrag547:2YKI_35 reference_value: -1.195 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 276 2YKI_36_ala shortname: 276_2YKI_36 geometry: PLFrag547:2YKI_36 reference_value: -1.598 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 277 2YKI_37_val shortname: 277_2YKI_37 geometry: PLFrag547:2YKI_37 reference_value: -0.790 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 278 2YKI_38_phe shortname: 278_2YKI_38 geometry: PLFrag547:2YKI_38 reference_value: -8.399 group: neutral-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 279 2YKI_40_val shortname: 279_2YKI_40 geometry: PLFrag547:2YKI_40 reference_value: -1.733 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 280 2YKI_41_trp shortname: 280_2YKI_41 geometry: PLFrag547:2YKI_41 reference_value: -6.213 group: neutral-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 281 2YKI_42_phe shortname: 281_2YKI_42 geometry: PLFrag547:2YKI_42 reference_value: -2.736 group: neutral-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 282 2YKI_43_thr shortname: 282_2YKI_43 geometry: PLFrag547:2YKI_43 reference_value: -3.713 group: neutral-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 283 2YKI_44_val shortname: 283_2YKI_44 geometry: PLFrag547:2YKI_44 reference_value: -0.972 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 284 2ZX6_01_bbn shortname: 284_2ZX6_01 geometry: PLFrag547:2ZX6_01 reference_value: 2.718 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 285 2ZX6_02_bbn shortname: 285_2ZX6_02 geometry: PLFrag547:2ZX6_02 reference_value: -0.331 group: charged-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 286 2ZX6_03_bbn shortname: 286_2ZX6_03 geometry: PLFrag547:2ZX6_03 reference_value: -0.366 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 287 2ZX6_04_bbn shortname: 287_2ZX6_04 geometry: PLFrag547:2ZX6_04 reference_value: 1.694 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 288 2ZX6_05_phe shortname: 288_2ZX6_05 geometry: PLFrag547:2ZX6_05 reference_value: -2.454 group: charged-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 289 2ZX6_06_hid shortname: 289_2ZX6_06 geometry: PLFrag547:2ZX6_06 reference_value: -21.607 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 290 2ZX6_07_leu shortname: 290_2ZX6_07 geometry: PLFrag547:2ZX6_07 reference_value: -1.413 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 291 2ZX6_08_tyr shortname: 291_2ZX6_08 geometry: PLFrag547:2ZX6_08 reference_value: -3.321 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 292 2ZX6_09_glu shortname: 292_2ZX6_09 geometry: PLFrag547:2ZX6_09 reference_value: -80.174 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 293 2ZX6_10_trp shortname: 293_2ZX6_10 geometry: PLFrag547:2ZX6_10 reference_value: -1.055 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 294 2ZX6_11_hie shortname: 294_2ZX6_11 geometry: PLFrag547:2ZX6_11 reference_value: -1.054 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 295 2ZX6_12_hid shortname: 295_2ZX6_12 geometry: PLFrag547:2ZX6_12 reference_value: -18.071 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 296 2ZX6_13_tyr shortname: 296_2ZX6_13 geometry: PLFrag547:2ZX6_13 reference_value: -0.065 group: charged-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 297 2ZX6_14_leu shortname: 297_2ZX6_14 geometry: PLFrag547:2ZX6_14 reference_value: -0.230 group: charged-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 298 2ZX6_15_trp shortname: 298_2ZX6_15 geometry: PLFrag547:2ZX6_15 reference_value: -3.758 group: charged-neutral tags: "ARO,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 299 2ZX6_16_asp shortname: 299_2ZX6_16 geometry: PLFrag547:2ZX6_16 reference_value: -110.036 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 300 2ZX6_17_met shortname: 300_2ZX6_17 geometry: PLFrag547:2ZX6_17 reference_value: -4.204 group: charged-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 301 2ZX6_18_arg shortname: 301_2ZX6_18 geometry: PLFrag547:2ZX6_18 reference_value: 55.564 group: charged-charged tags: "CAT,short" - !ruby/object:ProtocolDataset::DataSetItem name: 302 2ZX6_19_glu shortname: 302_2ZX6_19 geometry: PLFrag547:2ZX6_19 reference_value: -111.740 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 303 2ZX6_20_val shortname: 303_2ZX6_20 geometry: PLFrag547:2ZX6_20 reference_value: -1.102 group: charged-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 304 2ZX6_21_asn shortname: 304_2ZX6_21 geometry: PLFrag547:2ZX6_21 reference_value: -5.871 group: charged-neutral tags: "POL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 305 2ZX6_22_thr shortname: 305_2ZX6_22 geometry: PLFrag547:2ZX6_22 reference_value: -2.562 group: charged-neutral tags: "POL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 306 2ZX6_23_phe shortname: 306_2ZX6_23 geometry: PLFrag547:2ZX6_23 reference_value: -8.275 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 307 3G0W_01_bbn shortname: 307_3G0W_01 geometry: PLFrag547:3G0W_01 reference_value: -0.280 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 308 3G0W_02_bbn shortname: 308_3G0W_02 geometry: PLFrag547:3G0W_02 reference_value: -3.220 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 309 3G0W_03_bbn shortname: 309_3G0W_03 geometry: PLFrag547:3G0W_03 reference_value: 0.001 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 310 3G0W_04_bbn shortname: 310_3G0W_04 geometry: PLFrag547:3G0W_04 reference_value: -0.022 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 311 3G0W_05_bbn shortname: 311_3G0W_05 geometry: PLFrag547:3G0W_05 reference_value: -0.757 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 312 3G0W_06_bbn shortname: 312_3G0W_06 geometry: PLFrag547:3G0W_06 reference_value: 0.348 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 313 3G0W_07_bbn shortname: 313_3G0W_07 geometry: PLFrag547:3G0W_07 reference_value: -0.797 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 314 3G0W_08_bbn shortname: 314_3G0W_08 geometry: PLFrag547:3G0W_08 reference_value: -0.335 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 315 3G0W_09_bbn shortname: 315_3G0W_09 geometry: PLFrag547:3G0W_09 reference_value: -1.026 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 316 3G0W_10_bbn shortname: 316_3G0W_10 geometry: PLFrag547:3G0W_10 reference_value: 1.077 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 317 3G0W_11_bbn shortname: 317_3G0W_11 geometry: PLFrag547:3G0W_11 reference_value: 2.491 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 318 3G0W_12_bbn shortname: 318_3G0W_12 geometry: PLFrag547:3G0W_12 reference_value: -0.473 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 319 3G0W_13_bbn shortname: 319_3G0W_13 geometry: PLFrag547:3G0W_13 reference_value: -1.851 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 320 3G0W_14_bbn shortname: 320_3G0W_14 geometry: PLFrag547:3G0W_14 reference_value: -0.879 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 321 3G0W_15_bbn shortname: 321_3G0W_15 geometry: PLFrag547:3G0W_15 reference_value: -0.077 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 322 3G0W_16_leu shortname: 322_3G0W_16 geometry: PLFrag547:3G0W_16 reference_value: -1.582 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 323 3G0W_17_leu shortname: 323_3G0W_17 geometry: PLFrag547:3G0W_17 reference_value: -4.177 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 324 3G0W_18_asn shortname: 324_3G0W_18 geometry: PLFrag547:3G0W_18 reference_value: -15.230 group: neutral-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 325 3G0W_19_leu shortname: 325_3G0W_19 geometry: PLFrag547:3G0W_19 reference_value: -2.527 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 326 3G0W_20_gln shortname: 326_3G0W_20 geometry: PLFrag547:3G0W_20 reference_value: 0.770 group: neutral-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 327 3G0W_21_trp shortname: 327_3G0W_21 geometry: PLFrag547:3G0W_21 reference_value: -1.224 group: neutral-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 328 3G0W_22_met shortname: 328_3G0W_22 geometry: PLFrag547:3G0W_22 reference_value: -2.943 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 329 3G0W_23_met shortname: 329_3G0W_23 geometry: PLFrag547:3G0W_23 reference_value: -6.038 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 330 3G0W_24_val shortname: 330_3G0W_24 geometry: PLFrag547:3G0W_24 reference_value: -2.021 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 331 3G0W_25_met shortname: 331_3G0W_25 geometry: PLFrag547:3G0W_25 reference_value: -2.591 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 332 3G0W_26_arg shortname: 332_3G0W_26 geometry: PLFrag547:3G0W_26 reference_value: -18.754 group: charged-neutral tags: "CAT,short" - !ruby/object:ProtocolDataset::DataSetItem name: 333 3G0W_27_phe shortname: 333_3G0W_27 geometry: PLFrag547:3G0W_27 reference_value: -3.633 group: neutral-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 334 3G0W_28_met shortname: 334_3G0W_28 geometry: PLFrag547:3G0W_28 reference_value: -2.138 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 335 3G0W_29_met shortname: 335_3G0W_29 geometry: PLFrag547:3G0W_29 reference_value: -0.973 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 336 3G0W_30_leu shortname: 336_3G0W_30 geometry: PLFrag547:3G0W_30 reference_value: -1.954 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 337 3G0W_31_phe shortname: 337_3G0W_31 geometry: PLFrag547:3G0W_31 reference_value: -0.746 group: neutral-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 338 3G0W_32_thr shortname: 338_3G0W_32 geometry: PLFrag547:3G0W_32 reference_value: -4.362 group: neutral-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 339 3G0W_33_leu shortname: 339_3G0W_33 geometry: PLFrag547:3G0W_33 reference_value: -0.959 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 340 3G0W_34_phe shortname: 340_3G0W_34 geometry: PLFrag547:3G0W_34 reference_value: -2.385 group: neutral-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 341 3G0W_35_met shortname: 341_3G0W_35 geometry: PLFrag547:3G0W_35 reference_value: -0.625 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 342 3G0W_36_ile shortname: 342_3G0W_36 geometry: PLFrag547:3G0W_36 reference_value: -0.474 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 343 3GCU_01_bbn shortname: 343_3GCU_01 geometry: PLFrag547:3GCU_01 reference_value: -0.282 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 344 3GCU_02_bbn shortname: 344_3GCU_02 geometry: PLFrag547:3GCU_02 reference_value: -3.124 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 345 3GCU_03_bbn shortname: 345_3GCU_03 geometry: PLFrag547:3GCU_03 reference_value: -1.441 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 346 3GCU_04_bbn shortname: 346_3GCU_04 geometry: PLFrag547:3GCU_04 reference_value: -1.028 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 347 3GCU_05_bbn shortname: 347_3GCU_05 geometry: PLFrag547:3GCU_05 reference_value: -0.689 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 348 3GCU_06_bbn shortname: 348_3GCU_06 geometry: PLFrag547:3GCU_06 reference_value: -0.328 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 349 3GCU_07_bbn shortname: 349_3GCU_07 geometry: PLFrag547:3GCU_07 reference_value: -1.867 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 350 3GCU_08_bbn shortname: 350_3GCU_08 geometry: PLFrag547:3GCU_08 reference_value: -0.029 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 351 3GCU_09_bbn shortname: 351_3GCU_09 geometry: PLFrag547:3GCU_09 reference_value: -1.389 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 352 3GCU_10_bbn shortname: 352_3GCU_10 geometry: PLFrag547:3GCU_10 reference_value: -0.503 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 353 3GCU_11_bbn shortname: 353_3GCU_11 geometry: PLFrag547:3GCU_11 reference_value: -1.166 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 354 3GCU_12_bbn shortname: 354_3GCU_12 geometry: PLFrag547:3GCU_12 reference_value: -0.152 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 355 3GCU_13_bbn shortname: 355_3GCU_13 geometry: PLFrag547:3GCU_13 reference_value: -1.220 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 356 3GCU_14_bbn shortname: 356_3GCU_14 geometry: PLFrag547:3GCU_14 reference_value: -1.261 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 357 3GCU_15_bbn shortname: 357_3GCU_15 geometry: PLFrag547:3GCU_15 reference_value: -0.618 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 358 3GCU_16_bbn shortname: 358_3GCU_16 geometry: PLFrag547:3GCU_16 reference_value: -2.654 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 359 3GCU_17_bbn shortname: 359_3GCU_17 geometry: PLFrag547:3GCU_17 reference_value: -8.222 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 360 3GCU_18_bbn shortname: 360_3GCU_18 geometry: PLFrag547:3GCU_18 reference_value: -2.033 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 361 3GCU_19_bbn shortname: 361_3GCU_19 geometry: PLFrag547:3GCU_19 reference_value: -0.332 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 362 3GCU_20_bbn shortname: 362_3GCU_20 geometry: PLFrag547:3GCU_20 reference_value: -0.237 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 363 3GCU_21_bbn shortname: 363_3GCU_21 geometry: PLFrag547:3GCU_21 reference_value: -1.341 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 364 3GCU_22_bbn shortname: 364_3GCU_22 geometry: PLFrag547:3GCU_22 reference_value: -8.470 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 365 3GCU_23_bbn shortname: 365_3GCU_23 geometry: PLFrag547:3GCU_23 reference_value: -3.359 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 366 3GCU_24_val shortname: 366_3GCU_24 geometry: PLFrag547:3GCU_24 reference_value: -1.617 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 367 3GCU_25_tyr shortname: 367_3GCU_25 geometry: PLFrag547:3GCU_25 reference_value: -0.332 group: neutral-neutral tags: "ARO,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 368 3GCU_26_val shortname: 368_3GCU_26 geometry: PLFrag547:3GCU_26 reference_value: -2.777 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 369 3GCU_27_ala shortname: 369_3GCU_27 geometry: PLFrag547:3GCU_27 reference_value: -1.853 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 370 3GCU_28_lys shortname: 370_3GCU_28 geometry: PLFrag547:3GCU_28 reference_value: -1.564 group: charged-neutral tags: "CAT,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 371 3GCU_29_arg shortname: 371_3GCU_29 geometry: PLFrag547:3GCU_29 reference_value: 1.022 group: charged-neutral tags: "CAT,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 372 3GCU_30_arg shortname: 372_3GCU_30 geometry: PLFrag547:3GCU_30 reference_value: -0.302 group: charged-neutral tags: "CAT,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 373 3GCU_31_glu shortname: 373_3GCU_31 geometry: PLFrag547:3GCU_31 reference_value: -40.107 group: charged-neutral tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 374 3GCU_32_leu shortname: 374_3GCU_32 geometry: PLFrag547:3GCU_32 reference_value: -1.619 group: neutral-neutral tags: "NPL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 375 3GCU_33_leu shortname: 375_3GCU_33 geometry: PLFrag547:3GCU_33 reference_value: -3.539 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 376 3GCU_34_met shortname: 376_3GCU_34 geometry: PLFrag547:3GCU_34 reference_value: -1.363 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 377 3GCU_35_val shortname: 377_3GCU_35 geometry: PLFrag547:3GCU_35 reference_value: -0.854 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 378 3GCU_36_ile shortname: 378_3GCU_36 geometry: PLFrag547:3GCU_36 reference_value: -3.419 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 379 3GCU_37_leu shortname: 379_3GCU_37 geometry: PLFrag547:3GCU_37 reference_value: -1.666 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 380 3GCU_38_thr shortname: 380_3GCU_38 geometry: PLFrag547:3GCU_38 reference_value: -6.012 group: neutral-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 381 3GCU_39_leu shortname: 381_3GCU_39 geometry: PLFrag547:3GCU_39 reference_value: -1.675 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 382 3GCU_40_met shortname: 382_3GCU_40 geometry: PLFrag547:3GCU_40 reference_value: -1.631 group: neutral-neutral tags: "NPL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 383 3GCU_41_ile shortname: 383_3GCU_41 geometry: PLFrag547:3GCU_41 reference_value: -1.316 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 384 3GCU_42_ile shortname: 384_3GCU_42 geometry: PLFrag547:3GCU_42 reference_value: -0.576 group: neutral-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 385 3GCU_43_hie shortname: 385_3GCU_43 geometry: PLFrag547:3GCU_43 reference_value: -2.070 group: neutral-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 386 3GCU_44_ile shortname: 386_3GCU_44 geometry: PLFrag547:3GCU_44 reference_value: -0.486 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 387 3GCU_45_leu shortname: 387_3GCU_45 geometry: PLFrag547:3GCU_45 reference_value: -3.753 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 388 3GCU_46_asp shortname: 388_3GCU_46 geometry: PLFrag547:3GCU_46 reference_value: -3.510 group: charged-neutral tags: "ANI,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 389 3GCU_47_phe shortname: 389_3GCU_47 geometry: PLFrag547:3GCU_47 reference_value: -3.750 group: neutral-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 390 3GCU_48_leu shortname: 390_3GCU_48 geometry: PLFrag547:3GCU_48 reference_value: -0.619 group: neutral-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 391 3GNW_01_pro shortname: 391_3GNW_01 geometry: PLFrag547:3GNW_01 reference_value: -1.763 group: neutral-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 392 3GNW_02_bbn shortname: 392_3GNW_02 geometry: PLFrag547:3GNW_02 reference_value: -1.277 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 393 3GNW_03_bbn shortname: 393_3GNW_03 geometry: PLFrag547:3GNW_03 reference_value: -3.254 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 394 3GNW_04_bbn shortname: 394_3GNW_04 geometry: PLFrag547:3GNW_04 reference_value: -2.857 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 395 3GNW_05_bbn shortname: 395_3GNW_05 geometry: PLFrag547:3GNW_05 reference_value: -0.513 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 396 3GNW_06_bbn shortname: 396_3GNW_06 geometry: PLFrag547:3GNW_06 reference_value: -0.230 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 397 3GNW_07_bbn shortname: 397_3GNW_07 geometry: PLFrag547:3GNW_07 reference_value: -1.752 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 398 3GNW_08_bbn shortname: 398_3GNW_08 geometry: PLFrag547:3GNW_08 reference_value: -0.221 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 399 3GNW_09_bbn shortname: 399_3GNW_09 geometry: PLFrag547:3GNW_09 reference_value: -1.049 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 400 3GNW_10_bbn shortname: 400_3GNW_10 geometry: PLFrag547:3GNW_10 reference_value: -0.798 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 401 3GNW_11_bbn shortname: 401_3GNW_11 geometry: PLFrag547:3GNW_11 reference_value: -2.458 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 402 3GNW_12_bbn shortname: 402_3GNW_12 geometry: PLFrag547:3GNW_12 reference_value: -0.729 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 403 3GNW_13_bbn shortname: 403_3GNW_13 geometry: PLFrag547:3GNW_13 reference_value: -7.914 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 404 3GNW_14_bbn shortname: 404_3GNW_14 geometry: PLFrag547:3GNW_14 reference_value: -7.893 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 405 3GNW_15_bbn shortname: 405_3GNW_15 geometry: PLFrag547:3GNW_15 reference_value: -8.705 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 406 3GNW_16_bbn shortname: 406_3GNW_16 geometry: PLFrag547:3GNW_16 reference_value: -2.751 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 407 3GNW_17_arg shortname: 407_3GNW_17 geometry: PLFrag547:3GNW_17 reference_value: -1.153 group: charged-neutral tags: "CAT,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 408 3GNW_18_phe shortname: 408_3GNW_18 geometry: PLFrag547:3GNW_18 reference_value: -1.633 group: neutral-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 409 3GNW_19_arg shortname: 409_3GNW_19 geometry: PLFrag547:3GNW_19 reference_value: -5.693 group: charged-neutral tags: "CAT,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 410 3GNW_20_asn shortname: 410_3GNW_20 geometry: PLFrag547:3GNW_20 reference_value: -1.994 group: neutral-neutral tags: "POL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 411 3GNW_21_asp shortname: 411_3GNW_21 geometry: PLFrag547:3GNW_21 reference_value: -4.875 group: charged-neutral tags: "ANI,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 412 3GNW_22_cys shortname: 412_3GNW_22 geometry: PLFrag547:3GNW_22 reference_value: -4.152 group: neutral-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 413 3GNW_23_ser shortname: 413_3GNW_23 geometry: PLFrag547:3GNW_23 reference_value: -8.521 group: neutral-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 414 3GNW_24_ser shortname: 414_3GNW_24 geometry: PLFrag547:3GNW_24 reference_value: -1.549 group: neutral-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 415 3GNW_25_leu shortname: 415_3GNW_25 geometry: PLFrag547:3GNW_25 reference_value: -2.381 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 416 3GNW_26_arg shortname: 416_3GNW_26 geometry: PLFrag547:3GNW_26 reference_value: 3.776 group: charged-neutral tags: "CAT,long" - !ruby/object:ProtocolDataset::DataSetItem name: 417 3GNW_27_ser shortname: 417_3GNW_27 geometry: PLFrag547:3GNW_27 reference_value: -0.516 group: neutral-neutral tags: "POL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 418 3GNW_28_asn shortname: 418_3GNW_28 geometry: PLFrag547:3GNW_28 reference_value: -1.264 group: neutral-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 419 3GNW_29_met shortname: 419_3GNW_29 geometry: PLFrag547:3GNW_29 reference_value: -6.025 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 420 3GNW_30_tyr shortname: 420_3GNW_30 geometry: PLFrag547:3GNW_30 reference_value: -4.562 group: neutral-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 421 3GNW_31_gln shortname: 421_3GNW_31 geometry: PLFrag547:3GNW_31 reference_value: -0.305 group: neutral-neutral tags: "POL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 422 3GNW_32_ile shortname: 422_3GNW_32 geometry: PLFrag547:3GNW_32 reference_value: -0.859 group: neutral-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 423 3GNW_33_tyr shortname: 423_3GNW_33 geometry: PLFrag547:3GNW_33 reference_value: -6.613 group: neutral-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 424 3GNW_34_hie shortname: 424_3GNW_34 geometry: PLFrag547:3GNW_34 reference_value: -0.146 group: neutral-neutral tags: "ARO,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 425 3GNW_35_ser shortname: 425_3GNW_35 geometry: PLFrag547:3GNW_35 reference_value: -4.733 group: neutral-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 426 3JVS_01_bbn shortname: 426_3JVS_01 geometry: PLFrag547:3JVS_01 reference_value: -1.960 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 427 3JVS_02_bbn shortname: 427_3JVS_02 geometry: PLFrag547:3JVS_02 reference_value: -13.696 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 428 3JVS_03_bbn shortname: 428_3JVS_03 geometry: PLFrag547:3JVS_03 reference_value: -1.071 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 429 3JVS_04_bbn shortname: 429_3JVS_04 geometry: PLFrag547:3JVS_04 reference_value: -0.504 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 430 3JVS_05_bbn shortname: 430_3JVS_05 geometry: PLFrag547:3JVS_05 reference_value: -12.381 group: neutral-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 431 3JVS_06_pro shortname: 431_3JVS_06 geometry: PLFrag547:3JVS_06 reference_value: -4.961 group: neutral-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 432 3JVS_07_bbn shortname: 432_3JVS_07 geometry: PLFrag547:3JVS_07 reference_value: 0.651 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 433 3JVS_08_pro shortname: 433_3JVS_08 geometry: PLFrag547:3JVS_08 reference_value: -2.382 group: neutral-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 434 3JVS_09_bbn shortname: 434_3JVS_09 geometry: PLFrag547:3JVS_09 reference_value: -0.536 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 435 3JVS_10_bbn shortname: 435_3JVS_10 geometry: PLFrag547:3JVS_10 reference_value: -1.080 group: neutral-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 436 3JVS_11_bbn shortname: 436_3JVS_11 geometry: PLFrag547:3JVS_11 reference_value: -0.457 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 437 3JVS_12_bbn shortname: 437_3JVS_12 geometry: PLFrag547:3JVS_12 reference_value: -2.491 group: neutral-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 438 3JVS_13_bbn shortname: 438_3JVS_13 geometry: PLFrag547:3JVS_13 reference_value: -1.033 group: neutral-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 439 3JVS_14_phe shortname: 439_3JVS_14 geometry: PLFrag547:3JVS_14 reference_value: -7.727 group: neutral-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 440 3JVS_15_asp shortname: 440_3JVS_15 geometry: PLFrag547:3JVS_15 reference_value: -7.306 group: charged-neutral tags: "ANI,long" - !ruby/object:ProtocolDataset::DataSetItem name: 441 3JVS_16_arg shortname: 441_3JVS_16 geometry: PLFrag547:3JVS_16 reference_value: -0.422 group: charged-neutral tags: "CAT,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 442 3JVS_17_ile shortname: 442_3JVS_17 geometry: PLFrag547:3JVS_17 reference_value: -3.698 group: neutral-neutral tags: "NPL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 443 3JVS_18_glu shortname: 443_3JVS_18 geometry: PLFrag547:3JVS_18 reference_value: -8.054 group: charged-neutral tags: "ANI,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 444 3JVS_19_tyr shortname: 444_3JVS_19 geometry: PLFrag547:3JVS_19 reference_value: -1.071 group: neutral-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 445 3JVS_20_ala shortname: 445_3JVS_20 geometry: PLFrag547:3JVS_20 reference_value: -0.589 group: neutral-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 446 3JVS_21_glu shortname: 446_3JVS_21 geometry: PLFrag547:3JVS_21 reference_value: -3.715 group: charged-neutral tags: "ANI,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 447 3JVS_22_leu shortname: 447_3JVS_22 geometry: PLFrag547:3JVS_22 reference_value: -1.646 group: neutral-neutral tags: "NPL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 448 3NOX_01_bbn shortname: 448_3NOX_01 geometry: PLFrag547:3NOX_01 reference_value: 0.798 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 449 3NOX_02_bbn shortname: 449_3NOX_02 geometry: PLFrag547:3NOX_02 reference_value: -6.207 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 450 3NOX_03_bbn shortname: 450_3NOX_03 geometry: PLFrag547:3NOX_03 reference_value: 0.757 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 451 3NOX_04_bbn shortname: 451_3NOX_04 geometry: PLFrag547:3NOX_04 reference_value: -1.971 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 452 3NOX_05_bbn shortname: 452_3NOX_05 geometry: PLFrag547:3NOX_05 reference_value: 1.333 group: charged-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 453 3NOX_06_bbn shortname: 453_3NOX_06 geometry: PLFrag547:3NOX_06 reference_value: -1.433 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 454 3NOX_07_arg shortname: 454_3NOX_07 geometry: PLFrag547:3NOX_07 reference_value: 45.802 group: charged-charged tags: "CAT,long" - !ruby/object:ProtocolDataset::DataSetItem name: 455 3NOX_08_glu shortname: 455_3NOX_08 geometry: PLFrag547:3NOX_08 reference_value: -111.564 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 456 3NOX_09_glu shortname: 456_3NOX_09 geometry: PLFrag547:3NOX_09 reference_value: -122.376 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 457 3NOX_10_tyr shortname: 457_3NOX_10 geometry: PLFrag547:3NOX_10 reference_value: -4.538 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 458 3NOX_11_trp shortname: 458_3NOX_11 geometry: PLFrag547:3NOX_11 reference_value: -0.699 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 459 3NOX_12_ser shortname: 459_3NOX_12 geometry: PLFrag547:3NOX_12 reference_value: -6.327 group: charged-neutral tags: "POL,short" - !ruby/object:ProtocolDataset::DataSetItem name: 460 3NOX_13_tyr shortname: 460_3NOX_13 geometry: PLFrag547:3NOX_13 reference_value: -2.286 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 461 3NOX_14_val shortname: 461_3NOX_14 geometry: PLFrag547:3NOX_14 reference_value: -0.341 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 462 3NOX_15_trp shortname: 462_3NOX_15 geometry: PLFrag547:3NOX_15 reference_value: -2.227 group: charged-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 463 3NOX_16_tyr shortname: 463_3NOX_16 geometry: PLFrag547:3NOX_16 reference_value: -16.022 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 464 3NOX_17_asp shortname: 464_3NOX_17 geometry: PLFrag547:3NOX_17 reference_value: -62.357 group: charged-charged tags: "ANI,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 465 3NOX_18_tyr shortname: 465_3NOX_18 geometry: PLFrag547:3NOX_18 reference_value: -8.583 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 466 3NOX_19_asn shortname: 466_3NOX_19 geometry: PLFrag547:3NOX_19 reference_value: -4.442 group: charged-neutral tags: "POL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 467 3NOX_20_val shortname: 467_3NOX_20 geometry: PLFrag547:3NOX_20 reference_value: -1.718 group: charged-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 468 3NOX_21_hid shortname: 468_3NOX_21 geometry: PLFrag547:3NOX_21 reference_value: -8.313 group: charged-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 469 3PE2_01_bbn shortname: 469_3PE2_01 geometry: PLFrag547:3PE2_01 reference_value: -3.063 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 470 3PE2_02_bbn shortname: 470_3PE2_02 geometry: PLFrag547:3PE2_02 reference_value: -0.120 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 471 3PE2_03_bbn shortname: 471_3PE2_03 geometry: PLFrag547:3PE2_03 reference_value: -1.582 group: charged-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 472 3PE2_04_bbn shortname: 472_3PE2_04 geometry: PLFrag547:3PE2_04 reference_value: -1.140 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 473 3PE2_05_bbn shortname: 473_3PE2_05 geometry: PLFrag547:3PE2_05 reference_value: -2.152 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 474 3PE2_06_bbn shortname: 474_3PE2_06 geometry: PLFrag547:3PE2_06 reference_value: -2.152 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 475 3PE2_07_bbn shortname: 475_3PE2_07 geometry: PLFrag547:3PE2_07 reference_value: -1.632 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 476 3PE2_08_bbn shortname: 476_3PE2_08 geometry: PLFrag547:3PE2_08 reference_value: -8.648 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 477 3PE2_09_bbn shortname: 477_3PE2_09 geometry: PLFrag547:3PE2_09 reference_value: 0.102 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 478 3PE2_10_bbn shortname: 478_3PE2_10 geometry: PLFrag547:3PE2_10 reference_value: -1.706 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 479 3PE2_11_bbn shortname: 479_3PE2_11 geometry: PLFrag547:3PE2_11 reference_value: -3.556 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 480 3PE2_12_bbn shortname: 480_3PE2_12 geometry: PLFrag547:3PE2_12 reference_value: -18.392 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 481 3PE2_13_bbn shortname: 481_3PE2_13 geometry: PLFrag547:3PE2_13 reference_value: -6.612 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 482 3PE2_14_leu shortname: 482_3PE2_14 geometry: PLFrag547:3PE2_14 reference_value: -3.361 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 483 3PE2_15_arg shortname: 483_3PE2_15 geometry: PLFrag547:3PE2_15 reference_value: -22.648 group: charged-charged tags: "CAT,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 484 3PE2_16_val shortname: 484_3PE2_16 geometry: PLFrag547:3PE2_16 reference_value: -5.128 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 485 3PE2_17_val shortname: 485_3PE2_17 geometry: PLFrag547:3PE2_17 reference_value: -3.574 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 486 3PE2_18_lys shortname: 486_3PE2_18 geometry: PLFrag547:3PE2_18 reference_value: -101.837 group: charged-charged tags: "CAT,short" - !ruby/object:ProtocolDataset::DataSetItem name: 487 3PE2_19_ile shortname: 487_3PE2_19 geometry: PLFrag547:3PE2_19 reference_value: -3.154 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 488 3PE2_20_phe shortname: 488_3PE2_20 geometry: PLFrag547:3PE2_20 reference_value: -2.992 group: charged-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 489 3PE2_21_hid shortname: 489_3PE2_21 geometry: PLFrag547:3PE2_21 reference_value: -1.757 group: charged-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 490 3PE2_22_val shortname: 490_3PE2_22 geometry: PLFrag547:3PE2_22 reference_value: -1.155 group: charged-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 491 3PE2_23_asn shortname: 491_3PE2_23 geometry: PLFrag547:3PE2_23 reference_value: -0.799 group: charged-neutral tags: "POL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 492 3PE2_24_hid shortname: 492_3PE2_24 geometry: PLFrag547:3PE2_24 reference_value: -2.844 group: charged-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 493 3PE2_25_met shortname: 493_3PE2_25 geometry: PLFrag547:3PE2_25 reference_value: -4.093 group: charged-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 494 3PE2_26_ile shortname: 494_3PE2_26 geometry: PLFrag547:3PE2_26 reference_value: -5.304 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 495 3PE2_27_asp shortname: 495_3PE2_27 geometry: PLFrag547:3PE2_27 reference_value: 57.516 group: charged-charged tags: "ANI,long" - !ruby/object:ProtocolDataset::DataSetItem name: 496 3PE2_28_trp shortname: 496_3PE2_28 geometry: PLFrag547:3PE2_28 reference_value: -4.656 group: charged-neutral tags: "ARO,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 497 4GID_01_bbn shortname: 497_4GID_01 geometry: PLFrag547:4GID_01 reference_value: -2.050 group: charged-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 498 4GID_02_bbn shortname: 498_4GID_02 geometry: PLFrag547:4GID_02 reference_value: 1.595 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 499 4GID_03_bbn shortname: 499_4GID_03 geometry: PLFrag547:4GID_03 reference_value: -1.725 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 500 4GID_04_bbn shortname: 500_4GID_04 geometry: PLFrag547:4GID_04 reference_value: -5.236 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 501 4GID_05_bbn shortname: 501_4GID_05 geometry: PLFrag547:4GID_05 reference_value: 0.112 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 502 4GID_06_bbn shortname: 502_4GID_06 geometry: PLFrag547:4GID_06 reference_value: 2.493 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 503 4GID_07_bbn shortname: 503_4GID_07 geometry: PLFrag547:4GID_07 reference_value: -14.417 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 504 4GID_08_bbn shortname: 504_4GID_08 geometry: PLFrag547:4GID_08 reference_value: -0.097 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 505 4GID_09_pro shortname: 505_4GID_09 geometry: PLFrag547:4GID_09 reference_value: -1.047 group: charged-neutral tags: "POL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 506 4GID_10_bbn shortname: 506_4GID_10 geometry: PLFrag547:4GID_10 reference_value: -4.144 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 507 4GID_11_bbn shortname: 507_4GID_11 geometry: PLFrag547:4GID_11 reference_value: -2.179 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 508 4GID_12_bbn shortname: 508_4GID_12 geometry: PLFrag547:4GID_12 reference_value: -2.931 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 509 4GID_13_bbn shortname: 509_4GID_13 geometry: PLFrag547:4GID_13 reference_value: -5.824 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 510 4GID_14_bbn shortname: 510_4GID_14 geometry: PLFrag547:4GID_14 reference_value: -2.012 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 511 4GID_15_bbn shortname: 511_4GID_15 geometry: PLFrag547:4GID_15 reference_value: -1.966 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 512 4GID_16_bbn shortname: 512_4GID_16 geometry: PLFrag547:4GID_16 reference_value: -4.380 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 513 4GID_17_bbn shortname: 513_4GID_17 geometry: PLFrag547:4GID_17 reference_value: 0.779 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 514 4GID_18_bbn shortname: 514_4GID_18 geometry: PLFrag547:4GID_18 reference_value: -3.432 group: charged-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 515 4GID_19_bbn shortname: 515_4GID_19 geometry: PLFrag547:4GID_19 reference_value: -1.652 group: charged-neutral tags: "BBN,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 516 4GID_20_bbn shortname: 516_4GID_20 geometry: PLFrag547:4GID_20 reference_value: -0.379 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 517 4GID_21_bbn shortname: 517_4GID_21 geometry: PLFrag547:4GID_21 reference_value: -18.166 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 518 4GID_22_bbn shortname: 518_4GID_22 geometry: PLFrag547:4GID_22 reference_value: -6.907 group: charged-neutral tags: "BBN,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 519 4GID_23_bbn shortname: 519_4GID_23 geometry: PLFrag547:4GID_23 reference_value: -5.857 group: charged-neutral tags: "BBN,short" - !ruby/object:ProtocolDataset::DataSetItem name: 520 4GID_24_bbn shortname: 520_4GID_24 geometry: PLFrag547:4GID_24 reference_value: 0.454 group: charged-neutral tags: "BBN,long" - !ruby/object:ProtocolDataset::DataSetItem name: 521 4GID_25_ser shortname: 521_4GID_25 geometry: PLFrag547:4GID_25 reference_value: 0.291 group: charged-neutral tags: "POL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 522 4GID_26_gln shortname: 522_4GID_26 geometry: PLFrag547:4GID_26 reference_value: -1.744 group: charged-neutral tags: "POL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 523 4GID_27_tyr shortname: 523_4GID_27 geometry: PLFrag547:4GID_27 reference_value: -0.498 group: charged-neutral tags: "ARO,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 524 4GID_28_leu shortname: 524_4GID_28 geometry: PLFrag547:4GID_28 reference_value: -2.591 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 525 4GID_29_asp shortname: 525_4GID_29 geometry: PLFrag547:4GID_29 reference_value: -79.976 group: charged-charged tags: "ANI,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 526 4GID_30_ser shortname: 526_4GID_30 geometry: PLFrag547:4GID_30 reference_value: 0.726 group: charged-neutral tags: "POL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 527 4GID_31_val shortname: 527_4GID_31 geometry: PLFrag547:4GID_31 reference_value: -0.830 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 528 4GID_32_tyr shortname: 528_4GID_32 geometry: PLFrag547:4GID_32 reference_value: -8.307 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 529 4GID_33_thr shortname: 529_4GID_33 geometry: PLFrag547:4GID_33 reference_value: -1.485 group: charged-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 530 4GID_34_gln shortname: 530_4GID_34 geometry: PLFrag547:4GID_34 reference_value: -2.954 group: charged-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 531 4GID_35_phe shortname: 531_4GID_35 geometry: PLFrag547:4GID_35 reference_value: -2.732 group: charged-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 532 4GID_36_ile shortname: 532_4GID_36 geometry: PLFrag547:4GID_36 reference_value: -1.625 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 533 4GID_37_trp shortname: 533_4GID_37 geometry: PLFrag547:4GID_37 reference_value: -3.718 group: charged-neutral tags: "ARO,long" - !ruby/object:ProtocolDataset::DataSetItem name: 534 4GID_38_ile shortname: 534_4GID_38 geometry: PLFrag547:4GID_38 reference_value: -1.892 group: charged-neutral tags: "NPL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 535 4GID_39_ile shortname: 535_4GID_39 geometry: PLFrag547:4GID_39 reference_value: -1.303 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 536 4GID_40_arg shortname: 536_4GID_40 geometry: PLFrag547:4GID_40 reference_value: 28.317 group: charged-charged tags: "CAT,long" - !ruby/object:ProtocolDataset::DataSetItem name: 537 4GID_41_tyr shortname: 537_4GID_41 geometry: PLFrag547:4GID_41 reference_value: -4.078 group: charged-neutral tags: "ARO,short" - !ruby/object:ProtocolDataset::DataSetItem name: 538 4GID_42_ile shortname: 538_4GID_42 geometry: PLFrag547:4GID_42 reference_value: -1.315 group: charged-neutral tags: "NPL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 539 4GID_43_asp shortname: 539_4GID_43 geometry: PLFrag547:4GID_43 reference_value: -114.321 group: charged-charged tags: "ANI,short" - !ruby/object:ProtocolDataset::DataSetItem name: 540 4GID_44_thr shortname: 540_4GID_44 geometry: PLFrag547:4GID_44 reference_value: -6.629 group: charged-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 541 4GID_45_thr shortname: 541_4GID_45 geometry: PLFrag547:4GID_45 reference_value: -4.836 group: charged-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 542 4GID_46_asn shortname: 542_4GID_46 geometry: PLFrag547:4GID_46 reference_value: -5.295 group: charged-neutral tags: "POL,equilibrium" - !ruby/object:ProtocolDataset::DataSetItem name: 543 4GID_47_arg shortname: 543_4GID_47 geometry: PLFrag547:4GID_47 reference_value: 27.645 group: charged-charged tags: "CAT,short" - !ruby/object:ProtocolDataset::DataSetItem name: 544 4GID_48_lys shortname: 544_4GID_48 geometry: PLFrag547:4GID_48 reference_value: 23.587 group: charged-charged tags: "CAT,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 545 4GID_49_ser shortname: 545_4GID_49 geometry: PLFrag547:4GID_49 reference_value: 0.084 group: charged-neutral tags: "POL,long" - !ruby/object:ProtocolDataset::DataSetItem name: 546 4GID_50_val shortname: 546_4GID_50 geometry: PLFrag547:4GID_50 reference_value: -1.455 group: charged-neutral tags: "NPL,distant" - !ruby/object:ProtocolDataset::DataSetItem name: 547 4GID_51_ala shortname: 547_4GID_51 geometry: PLFrag547:4GID_51 reference_value: -0.385 group: charged-neutral tags: "NPL,equilibrium" alternative_reference: #HF/6-31G*/SMD/gaussian "HFSMD": [ 1.779, -0.411, -0.850, -8.131, 8.754, 4.315, 5.124, 11.417, 4.388, 2.662, 0.407, 4.243, -0.046, -0.110, 49.040, -0.004, 14.702, 89.136, 27.113, 0.377, 7.295, 6.892, -1.429, -19.327, 13.814, -0.591, 0.612, -0.043, 4.975, -35.220, -2.073, 1.053, 0.908, 99.808, -0.581, -0.121, -2.072, -1.638, -4.928, 1.228, 0.054, 1.581, 88.695, 5.327, -0.621, 100.149, -2.312, 2.983, 0.178, 0.522, 0.450, 0.066, 3.649, 1.515, 5.609, 0.673, 6.403, -2.240, 1.163, -0.457, 3.341, -0.637, -0.170, 1.913, 0.868, -1.026, -0.122, 2.507, -0.008, -1.716, 0.552, 0.792, 0.103, 0.062, 2.991, 7.434, 19.548, 4.345, -0.335, -0.148, 7.418, -0.450, 5.754, -1.265, 2.558, 0.121, -1.010, -0.261, -0.622, 0.175, 4.978, -0.871, -2.448, 3.145, 6.515, 3.287, 0.954, -43.542, 0.034, 0.303, -0.066, -0.156, 1.384, 1.386, 2.662, -0.064, 0.392, 127.132, 4.505, -0.037, -0.509, 82.217, 0.396, 0.644, -1.074, 1.223, -2.999, -1.392, 1.522, 1.202, 1.589, 1.676, -0.388, -0.113, 0.784, -0.006, -1.107, 5.007, 19.209, 6.956, -0.655, -0.168, 0.864, 0.682, 65.410, 1.953, -0.435, -20.829, -0.056, -0.361, 0.892, 0.445, -0.291, -0.343, -0.152, 3.527, 3.513, 0.782, 0.179, 0.126, 0.038, 26.683, 0.546, -2.719, -0.846, -2.249, -1.603, 97.842, -0.715, -41.951, -1.108, 0.801, 2.653, 104.828, 43.710, 0.447, -0.749, -54.412, 1.538, -1.361, 105.043, -1.011, 0.929, 9.607, 4.077, -0.379, 0.061, -0.074, -0.131, -0.216, -0.263, 0.039, -0.189, 0.887, 0.116, 2.433, -1.029, 4.728, 2.714, -0.257, 2.076, 0.224, 21.557, -0.817, 10.979, 18.489, -0.270, 1.281, 5.563, -1.682, -0.406, 0.017, 0.734, 0.353, 0.086, 2.210, 0.030, -4.700, 0.909, 1.900, 1.809, 1.533, -2.746, -1.198, 6.522, 2.372, 1.978, 3.006, 16.266, 16.487, -3.656, 0.736, -1.858, 0.323, 22.792, 0.024, 19.240, 2.671, 5.859, 0.791, -2.214, -2.198, 1.092, 9.884, 0.025, 49.334, 54.361, -0.022, -33.115, -22.285, -0.584, -0.007, -0.868, 0.182, 0.490, 0.000, -0.576, 6.368, -1.624, -0.595, 0.481, 0.181, 0.022, 0.708, 0.070, 0.097, 2.402, 1.010, -0.245, -0.398, -0.284, -0.524, 0.449, -0.388, -0.029, 4.429, -1.392, 1.086, 23.799, 0.129, 1.424, -0.327, 0.096, 0.179, -0.107, -0.731, 0.040, 0.989, -0.465, 1.081, 0.197, 1.052, -0.409, -3.056, -0.958, -0.179, -1.840, 0.856, 14.151, -0.039, -0.231, 73.595, -2.468, -1.929, 10.377, -2.504, 0.009, 2.382, 105.005, 2.254, -60.474, 106.609, -0.084, 5.740, 2.087, 4.712, -1.070, -0.110, -0.918, -0.669, -1.876, -1.052, 0.053, -1.640, 0.595, -0.484, -3.487, 0.255, 1.421, -0.533, -0.248, -0.161, -0.308, 10.126, -0.555, -2.239, -0.616, 0.657, 0.188, -0.238, 0.301, 18.695, -0.472, 0.137, -0.283, -0.511, -0.709, 3.785, 0.019, 0.484, -0.241, -0.254, 0.054, 2.168, 0.139, 0.218, -0.184, -0.023, 1.116, -0.252, -0.801, -0.216, 0.692, -0.268, 0.396, 0.373, 0.014, 2.172, 4.825, 1.178, -0.120, -0.189, -0.257, 4.217, 0.551, -0.158, -0.243, -0.134, -0.545, -5.203, -2.552, -1.803, 31.953, -0.358, -0.732, -0.203, -0.125, 0.232, -0.212, 3.018, 0.519, 0.286, -0.255, -0.010, -0.212, -0.304, 0.361, -1.209, -0.302, -0.062, -0.275, -0.099, 0.304, -0.887, -0.190, -0.145, 1.008, -0.734, -0.942, -0.154, 1.425, -0.110, 6.867, 6.002, 6.713, 2.182, -0.779, 0.405, 3.817, 1.347, 4.819, -0.829, 4.713, -0.061, -0.355, -5.995, 0.105, -0.518, 1.108, 0.358, -1.119, 0.169, 1.485, -0.133, 3.023, 0.960, 8.592, -2.059, -1.863, 6.619, 0.433, -1.374, 0.896, 0.065, 0.863, -0.493, 0.736, -0.206, 2.262, 5.836, 0.044, 0.159, 1.237, -0.047, -0.409, 3.680, -0.796, -0.983, 4.988, -1.065, 0.385, -3.536, 0.954, -50.248, 104.009, 118.688, -0.234, -3.214, 4.248, -0.310, 0.139, 1.117, 12.321, 62.643, 4.269, 3.190, 0.437, 6.316, 0.043, -2.557, 0.970, 0.927, 1.168, 1.797, 0.853, 6.373, -0.974, 1.496, 2.519, 15.595, 6.929, 0.345, 21.837, -0.259, -0.083, 97.243, 0.625, -2.112, -0.153, 0.250, -0.037, 1.125, 1.253, 1.030, -60.283, 3.342, 1.226, -0.926, 0.259, 2.392, -0.786, -4.090, 11.771, -0.390, 0.440, 1.872, -2.187, -0.108, 6.173, 1.568, 1.623, 3.620, -0.654, 2.861, 1.292, -3.086, 10.671, 0.170, 4.418, -1.082, -0.265, 1.250, -0.703, -0.297, 79.356, -3.126, 0.280, -0.527, 5.366, -3.685, -0.038, -0.106, 0.094, 0.027, -0.002, -28.720, 1.301, 0.164, 111.101, 2.546, 2.254, 3.656, -29.176, -24.212, -0.911, 0.638, -0.550 ] #B-P/def2-TZVPD/turbomole/COSMO-RS/COSMOTHERM-x17 "COSMO_RS": [ 3.490, 1.947, 1.306, -1.811, 11.723, 6.567, 7.565, 14.812, 7.453, 4.604, 2.187, 6.865, 1.368, 0.206, 55.857, 1.424, 16.081, 95.130, 26.406, 4.749, 10.789, 7.657, 2.473, -15.898, 15.218, 1.233, 1.975, 0.434, 4.683, -34.295, -1.238, 4.217, 2.259, 104.569, 0.746, -0.463, 1.019, -0.043, -2.000, 3.045, 0.652, 2.020, 92.305, 5.812, 4.795, 100.072, -1.553, 7.278, 1.179, 0.350, 0.658, 0.416, 4.284, 5.102, 6.189, 1.018, 5.081, -0.726, 2.156, 0.769, 3.389, -0.017, 0.684, 3.920, 1.466, -0.802, -0.421, 4.035, 0.639, 0.277, 1.364, 1.343, 1.291, 1.671, 3.659, 11.865, 16.138, 4.695, -0.577, 0.206, 8.783, 1.600, 8.371, -0.295, 3.504, -0.667, -0.116, 0.291, -0.270, 1.604, 7.129, -0.205, -0.039, 5.748, 4.245, 6.516, -0.881, -41.946, -0.514, 0.451, -1.445, -1.760, 2.218, 2.018, 3.113, 0.726, -0.490, 125.656, 1.552, 0.402, -0.213, 86.852, 0.687, 1.074, -0.476, 2.076, -1.133, 0.879, 2.837, 1.415, 2.617, 2.646, 1.026, 0.171, 0.878, 0.403, -0.200, 7.032, 20.290, 8.263, -0.866, 0.427, 1.538, 0.256, 68.208, 1.979, -0.056, -18.562, 0.070, -0.012, 2.366, -0.584, -0.646, -0.064, -0.722, 3.013, 5.181, 1.522, -0.501, -0.094, -0.566, 27.563, 0.022, 0.347, -0.534, -1.283, -1.610, 97.344, -1.706, -40.100, -0.661, 2.841, 4.560, 109.573, 57.093, 1.514, -0.374, -51.217, 2.358, -1.265, 107.164, 1.896, 1.802, 8.596, 4.617, 0.950, 1.140, 1.177, 0.569, 1.774, 0.951, 1.169, 0.832, 2.966, 1.221, 4.064, 0.801, 5.761, 4.378, 1.210, 4.756, 0.379, 23.616, -0.389, 14.521, 21.361, -0.252, 1.281, 7.273, 0.690, -0.488, 1.174, 1.533, 1.227, -0.008, 3.651, 0.124, -2.114, 3.000, 2.522, 2.489, 1.814, -1.588, -0.369, 7.854, 3.696, 2.874, 4.612, 16.732, 16.781, -1.268, 1.190, -0.529, 1.236, 24.431, -0.296, 20.813, 2.908, 5.252, 3.268, -3.217, -0.327, 3.944, 8.458, 1.097, 52.857, 59.794, 0.358, -34.369, -20.570, -0.176, 0.837, -0.790, 1.371, 2.096, 1.502, 5.199, 7.414, -0.671, 0.535, 1.299, 0.784, 0.585, 1.035, 0.110, 0.775, 2.202, 2.695, -0.707, -0.433, 0.438, 0.036, 0.552, 0.249, 0.235, 4.820, 0.441, 0.952, 26.961, 1.015, 2.268, 3.301, 0.333, 0.318, -0.183, -0.665, -0.117, 2.811, 0.070, 1.242, 0.847, 2.334, -0.422, 0.492, -0.715, 0.155, -1.645, 1.516, 14.724, 2.600, 5.044, 74.617, -2.471, -3.328, 13.361, 1.476, -0.093, 2.786, 113.294, 2.029, -67.747, 110.994, 0.912, 8.283, 2.882, 5.273, 0.637, 3.277, 1.281, 0.188, -1.640, -0.272, 0.318, -0.903, 1.100, 0.414, -1.539, 0.893, 2.499, 0.596, 1.107, -0.003, 1.044, 8.917, 0.051, -1.105, -0.281, -0.289, 0.416, -0.022, 0.294, 19.972, 0.511, 0.656, -0.054, -0.106, -0.307, 2.949, 0.931, 0.792, -0.185, -0.153, 0.026, 2.603, 1.416, 0.801, -0.444, -0.106, 1.710, -0.379, -0.259, 0.883, 0.765, -0.138, 0.806, 0.675, 0.999, 2.244, 4.979, 2.083, -0.793, -0.423, 1.238, 5.105, 5.318, -0.321, -0.193, -0.789, -0.870, -8.211, -1.611, 0.473, 37.116, -0.225, -1.503, -0.282, -0.549, 1.782, 0.416, 3.994, 0.659, 0.664, -0.232, -0.366, 1.368, -0.481, 1.343, 5.064, -0.019, 0.931, 0.045, 1.740, 1.247, 4.340, 1.580, 0.737, 2.200, 0.176, -1.047, 0.623, 2.201, 0.745, 6.180, 6.362, 6.437, 3.677, 0.237, 1.297, 3.082, 2.796, 7.511, -0.732, 5.971, 0.032, -0.094, -4.613, 0.215, 1.387, 1.130, 3.656, 1.182, 1.751, 3.303, 0.013, 6.011, 3.757, 8.270, -0.857, 1.024, 7.993, 1.382, 0.113, 0.994, 0.517, 2.621, -0.281, 1.347, 0.062, 1.169, 21.974, 1.489, 0.645, 18.350, 0.073, -0.229, 17.862, -0.558, -0.511, 8.196, -0.746, 2.340, -1.594, 2.343, -43.968, 108.672, 120.402, 4.139, -0.696, 3.865, 0.575, -0.553, 1.474, 7.791, 76.167, 4.340, 3.693, -0.203, 7.063, 1.192, -1.510, 0.088, 2.039, 2.082, 2.683, 2.138, 6.677, -0.257, 2.446, 3.985, 17.042, 8.046, 0.086, 23.800, 0.093, 0.896, 103.054, 1.773, -0.240, 1.380, 0.660, 3.015, 4.855, 1.973, 1.793, -45.545, 5.517, 2.246, 0.366, 3.311, 2.262, 0.317, 0.765, 14.987, 4.512, 1.926, 5.336, 1.809, 1.590, 6.990, 3.207, 1.418, 4.974, 1.583, 7.059, 6.289, 4.870, 12.729, 5.001, 4.721, 1.423, -0.975, 5.271, 3.855, -0.030, 85.649, 2.259, -0.348, 2.007, 6.561, 3.680, 0.045, 2.192, 0.941, 0.229, 0.300, -29.536, 6.286, 4.622, 116.373, 13.542, 7.210, 4.338, -24.582, -19.633, 0.368, 7.321, -0.158 ] #aug-cc-pVDZ/MP2/turbomole "MP2": [ -2.183972, -0.174855, 0.384478, 4.276069, -10.936226, -6.352557, -6.008017, -13.689686, -3.953539, -4.062195, -0.766803, -7.747942, -6.588626, -1.160954, -53.911702, -0.612947, -20.163200, -87.552118, -31.089376, -1.348146, -9.979687, -10.509695, -1.993409, 19.607570, -13.817272, 0.252069, -0.783033, -0.254243, -8.669426, 34.673901, -0.991511, -5.185921, -2.056607, -102.009777, -2.031484, -0.660776, 1.047837, -0.385070, 3.222662, -7.769180, -0.643559, -4.984299, -91.030683, -10.069948, 0.335146, -108.355924, -2.099426, -5.750351, -1.095025, -1.001042, -0.755864, -0.383559, -5.510316, -3.195358, -7.673040, -2.367558, -7.606304, 1.510565, -1.514381, 0.212832, -3.160174, 0.027762, -0.411269, -3.025425, -3.699993, -2.704768, -1.839633, -4.630787, -1.012721, -2.552781, -1.631845, -3.305600, -1.108760, -0.563907, -3.493704, -9.703159, -18.775986, -4.298092, -4.212143, -1.072964, -9.578362, -0.551744, -7.736895, 0.819496, -3.723892, -0.438391, -0.914816, -1.086750, 0.334119, -0.458410, -5.752740, 0.694066, 1.822963, -2.948409, -6.686136, -7.343755, -6.866369, 41.166720, -0.540293, -2.411163, -0.967365, -1.239428, -4.354211, -3.077327, -11.610289, -0.525444, -1.500301, -132.897600, -9.022657, -0.872130, -0.141238, -82.786501, -1.840710, -1.498920, 0.574172, -3.162124, -1.876414, -0.626304, -3.352061, -1.275236, -2.718657, -1.918816, -0.754103, -1.002867, -1.564107, -1.726845, 0.302471, -6.944813, -21.208449, -6.198908, 0.140011, -0.957865, -6.363307, -1.555026, -71.765590, -1.763664, -2.096893, 19.074531, -1.055012, -2.773645, -1.754847, -2.583549, -4.970028, -2.810975, -1.374213, -7.717546, -3.626845, -2.157826, -1.341088, -1.540444, -2.917972, -28.984894, -1.075780, 2.461355, 0.836977, 1.753210, -1.763032, -106.614222, -1.284859, 40.977089, -1.537447, -1.792572, -3.012817, -108.508204, -45.543572, -0.925769, 0.366643, 52.396681, -9.275687, -4.054435, -109.803406, 0.656939, -1.292187, -15.027859, -7.503727, -1.549065, -1.812072, -0.216574, -0.350409, -1.334866, 0.006849, -0.059503, -0.323353, -1.944815, -0.795898, -3.943281, 0.358851, -7.213808, -2.605198, 0.101493, -6.027099, -0.406771, -27.204082, -1.402765, -16.119750, -19.736568, -0.777215, -5.741450, -6.789394, -1.584586, -1.074574, -0.689336, -3.719281, -1.315508, -0.468301, -4.396669, -0.825710, 2.792957, -3.902712, -2.259109, -3.233741, -1.702059, 1.730110, 0.665985, -8.294922, -4.048050, -1.786806, -3.810580, -17.679941, -18.283203, 3.113549, -1.156058, 0.574225, -4.381476, -24.077135, -0.236301, -19.911391, -10.159326, -8.131021, -1.183644, -4.295241, 3.322655, -3.555492, -12.328748, -1.234909, -51.616299, -58.499642, -0.614395, 29.722882, 22.187003, 0.121104, -0.217953, -0.965658, -0.501964, -1.139792, -0.794558, -1.084562, -9.931004, -0.058994, -1.248025, -4.817359, -1.074411, -0.414678, -1.810540, -0.361526, -0.262543, -2.577164, -1.943120, 0.054301, 0.139388, -0.038171, -2.304970, -0.671893, -1.068635, -0.444181, -7.099422, 0.248675, -0.227938, -25.514550, -0.385804, -7.991747, -1.723362, -0.382945, -6.936542, -1.257115, -1.564576, -0.800151, -10.137044, -1.696495, -7.461504, -3.277556, -3.934727, -0.950617, 2.701707, -0.405970, -0.371893, 1.710385, -2.498628, -21.302272, -1.342627, -3.257080, -78.830303, -0.774438, -0.688912, -17.919486, 0.028319, -0.251483, -3.941712, -108.781695, -4.317284, 55.111912, -111.661322, -1.081753, -5.901917, -2.531149, -8.725893, -0.294115, -3.114871, -0.052282, -0.061234, -0.776771, 0.299865, -0.853289, -0.368507, -1.049233, -0.230644, 2.378009, -0.460192, -1.860133, -0.863511, -0.123048, -1.294236, -4.321897, -13.098876, -2.634827, 0.719217, -1.111584, -3.068930, -5.591455, -0.969065, -2.573807, -18.394713, -4.345377, -2.034799, -0.992075, -1.685444, -0.574712, -3.971558, -0.877386, -2.415242, -0.598779, -0.384332, -0.280555, -3.139433, -1.549369, -0.995486, -0.794207, -0.314665, -1.823734, -0.021329, -1.505905, -0.526838, -1.221432, -0.187665, -1.186783, -1.303228, -0.662943, -2.254611, -7.906813, -2.011086, -0.360103, -0.268257, -1.073737, -8.263487, -3.311982, -1.690861, -0.349075, -2.946150, -2.089512, -2.247438, 1.179277, -0.102041, -39.799479, -1.435068, -3.435910, -1.256688, -0.805842, -3.261013, -1.664586, -5.992814, -1.686471, -1.653111, -1.242630, -0.563779, -2.092937, -0.293863, -3.806942, -3.768921, -4.752848, -0.649305, -1.754981, -0.181859, -3.283540, -3.048455, -0.566060, -0.202380, -1.715595, -0.122702, -0.958767, -0.836927, -2.364469, -0.746967, -7.707707, -7.561897, -8.494055, -2.782836, -1.199366, -1.537886, -6.748284, -1.955663, -4.953716, -4.813521, -8.108882, -1.260728, -2.688066, 3.795134, -0.465766, -1.062204, -6.331100, -4.861478, -0.265990, -0.915169, -7.131680, -0.171266, -4.719439, -1.859405, -11.629197, -1.084465, -1.427184, -12.657721, -4.993928, 0.556860, -2.274562, -0.531837, -1.077233, -0.416627, -2.172449, -0.940780, -9.235172, -7.386543, -0.441607, -3.751888, -7.934432, -1.037806, -0.365296, -3.651958, -1.331725, 0.836133, -5.988228, 0.784945, -1.950820, 1.184010, -1.469584, 45.502926, -110.083205, -120.582790, -4.656031, -0.835948, -6.161951, -2.401341, -0.076997, -2.347870, -16.295303, -62.194212, -9.180698, -4.168485, -1.699012, -8.522093, -3.351321, -0.174855, -1.558201, -1.165038, -2.299770, -2.217643, -1.536048, -8.410660, 0.255962, -1.735218, -3.656317, -17.715036, -6.374370, -3.586351, -22.656236, -4.259537, -4.332861, -100.413030, -3.066200, -3.978447, -1.972684, -1.221168, -0.905211, -2.915217, -4.414689, -5.920355, 57.048528, -3.634826, -2.018985, 1.892848, -2.000248, -5.613138, 0.039599, 2.570618, -13.828752, -0.201702, -1.054826, -3.842181, -1.849461, -2.808577, -5.503986, -1.957851, -1.840830, -4.231324, 0.780858, -3.413250, -1.684516, -0.232745, -18.079200, -7.648820, -5.622590, 0.385063, 0.293447, -1.780864, -0.539140, -2.336009, -79.252075, 0.853143, -0.703539, -9.121584, -0.510102, -3.601247, -3.319936, -1.483514, -3.028096, -1.905036, -1.194014, 28.383513, -4.102570, -1.231098, -112.407294, -6.645839, -4.847481, -5.113182, 27.619862, 23.864623, 0.108311, -1.473534, -0.243687 ] #B-LYP/def2-QZVP/turbomole/D3 "DFTblyp": [ -2.135317, -0.215629, 0.323509, 3.818134, -11.532555, -6.421551, -6.030662, -14.136856, -4.002535, -4.121474, -0.584383, -9.093932, -6.681208, -1.262786, -58.083650, -0.593867, -19.633181, -87.898143, -31.435751, -1.281108, -10.906496, -11.507905, -1.930024, 19.218523, -13.565021, 0.329711, -0.797847, -0.249695, -10.472686, 34.622062, -1.164141, -5.583617, -2.516126, -102.065035, -2.162819, -0.522121, 0.611110, -0.739804, 3.042313, -7.469850, -0.613028, -4.876310, -92.590721, -9.496564, 0.286421, -111.171784, -2.490053, -5.612097, -1.022822, -0.994929, -0.727987, -0.461457, -5.586109, -3.678761, -7.924628, -2.887276, -8.095127, 1.497614, -1.404903, 0.183281, -3.094193, 0.021163, -0.336174, -2.971872, -3.878088, -2.677878, -1.854586, -5.269476, -1.158584, -2.176585, -5.991678, -3.100197, -1.021749, -0.507855, -3.569614, -12.730726, -19.136205, -4.176555, -4.538806, -1.061952, -10.872046, -0.478647, -7.750884, 0.848893, -3.703791, -0.479851, -1.160882, -1.152401, 0.439083, -0.421551, -5.750080, 0.766745, 1.799045, -2.887475, -6.793664, -7.539880, -6.678612, 40.067529, -0.490458, -2.690506, -0.981275, -1.280471, -4.143151, -2.971205, -11.064391, -0.497010, -1.652957, -135.456097, -9.143141, -1.059434, -0.520441, -85.059072, -2.038658, -1.464276, 0.499397, -3.289172, -1.848757, -0.229040, -3.191884, -1.153021, -2.678636, -1.815343, -0.955946, -0.895974, -1.450028, -1.793820, 0.355044, -6.716160, -21.779195, -5.934425, -0.166880, -1.065027, -6.411467, -1.408072, -72.208021, -1.874688, -2.002610, 19.316463, -1.136497, -2.708021, -1.722074, -2.551418, -4.710819, -2.721241, -1.532914, -7.851719, -3.521162, -2.144734, -1.414349, -1.262344, -3.387344, -42.337510, -1.049503, 2.393755, 0.861754, 1.665657, -1.872358, -110.031508, -1.329558, 40.624203, -1.675768, -1.870176, -3.673293, -108.687610, -54.223646, -0.992573, 0.498658, 51.612022, -8.323166, -5.061600, -111.232753, 0.631213, -1.386990, -14.178162, -7.206111, -1.532366, -2.136733, -0.258741, -0.279232, -1.512032, 0.037871, -0.069014, -0.288350, -1.776530, -0.738303, -3.787572, 0.179042, -7.753265, -2.547822, 0.110119, -6.191275, -0.403521, -28.861034, -1.479437, -18.721850, -21.105436, -0.896558, -6.484748, -6.946405, -2.152999, -1.457971, -0.545622, -3.808367, -1.262350, -0.418852, -4.874704, -0.894270, 3.150961, -3.618020, -2.250811, -3.175444, -1.664165, 1.770911, 0.611559, -8.662066, -4.594562, -1.748280, -3.868848, -18.232481, -18.502220, 3.127612, -1.164481, 0.256329, -4.613843, -24.914224, -0.356352, -27.110186, -8.993580, -8.812959, -1.361280, -5.220208, 2.949499, -3.707639, -13.147457, -1.390514, -51.826609, -60.058391, -0.749059, 29.282538, 22.566749, 0.203380, -0.299052, -0.930507, -0.468479, -1.013160, -0.628172, -1.025079, -9.394394, 0.172500, -0.892501, -4.437422, -0.853631, -0.300753, -1.764631, -0.330548, -0.211204, -2.399627, -1.690640, 0.079689, 0.178362, 0.035393, -2.088752, -0.675461, -1.106826, -0.362181, -7.593306, -0.072208, -0.244258, -26.151263, -0.302830, -7.955305, -1.554457, -0.309730, -6.225565, -1.143469, -1.470153, -0.684461, -8.726932, -1.663506, -6.128314, -2.658276, -4.111559, -0.897034, 2.129240, -0.570513, -0.269137, 1.705485, -2.579465, -22.608996, -1.372654, -3.713015, -81.194059, -0.957537, -0.644056, -19.181894, -0.332079, -0.260381, -4.042127, -110.213603, -4.600095, 53.052310, -112.858907, -1.020342, -5.747507, -2.525395, -8.796871, -0.181842, -2.970436, -0.119793, -0.071500, -0.805565, 0.339417, -0.774182, -0.292418, -1.048363, -0.164357, 2.752629, -0.433898, -1.883886, -0.821023, -0.133000, -1.564010, -4.174998, -14.015702, -2.785601, 0.833710, -1.036803, -3.061575, -5.503549, -0.974470, -2.662524, -19.966708, -4.176554, -2.481208, -1.014373, -1.843621, -0.908879, -3.876930, -0.861420, -2.269089, -0.556892, -0.385466, -0.203665, -3.165456, -1.400929, -0.808295, -0.741775, -0.309396, -1.741636, -0.006763, -1.575787, -0.548183, -1.170652, -0.134242, -1.133694, -1.250217, -0.579360, -2.138677, -9.062649, -1.690001, -0.341484, -0.206835, -1.364248, -8.692786, -3.021326, -1.705313, -0.291572, -2.991734, -1.862024, -3.516087, 0.831716, -0.805753, -40.945688, -1.684553, -3.814232, -1.405161, -0.772980, -3.187711, -1.660525, -6.138217, -1.601785, -1.681126, -1.228210, -0.512923, -2.086712, -0.454813, -3.521150, -7.327699, -4.186819, -0.613027, -2.060497, -0.183988, -3.186635, -3.030984, -0.567288, -0.255231, -1.629606, -0.320698, -1.202735, -0.783160, -2.204041, -0.754075, -8.059306, -8.249379, -8.827826, -2.654250, -2.188491, -1.408953, -7.258153, -2.089267, -6.221885, -5.035533, -8.431190, -1.689569, -2.539581, 3.460314, -0.513683, -1.464490, -6.418166, -4.693589, -0.506848, -0.831123, -6.584857, -0.162530, -5.339818, -1.994708, -11.983284, -1.093030, -1.330955, -12.284855, -5.356357, 0.529124, -2.171183, -0.502274, -1.105894, -0.440144, -2.274911, -1.106722, -7.602383, -19.952035, -0.479536, -3.440927, -21.781766, -1.079597, -0.479679, -18.457662, -1.774593, 0.810674, -5.906542, 0.866861, -1.876478, 1.058964, -1.464955, 44.462560, -112.034983, -121.533354, -4.920921, -1.023666, -6.562313, -2.644891, -0.242642, -2.345068, -16.188971, -71.879415, -9.029729, -4.703917, -1.707502, -8.160880, -3.221644, -0.244086, -1.662301, -1.012645, -2.314024, -2.169459, -1.444558, -10.096368, 0.829150, -1.820496, -3.454137, -17.860785, -6.036157, -3.456390, -29.662598, -4.239412, -3.894400, -101.833491, -3.111743, -3.592349, -1.531764, -1.111204, -1.158288, -2.384271, -3.972049, -5.783094, 48.190392, -3.445581, -1.919860, 1.189235, -2.076720, -5.841116, 0.130614, 2.222680, -14.021534, -0.317744, -0.965797, -3.911629, -2.449594, -3.154755, -5.119849, -1.875983, -1.770881, -4.093816, 0.818836, -3.346781, -1.713745, -0.416812, -17.603035, -7.692136, -5.709727, 0.440724, 0.273746, -1.653957, -0.609630, -2.437079, -79.593449, 0.408855, -0.814425, -9.077581, -0.923661, -3.661733, -3.022311, -1.588483, -3.019000, -1.965076, -1.310100, 28.180779, -4.248250, -1.371551, -113.522366, -7.035344, -5.009813, -5.433083, 26.865836, 23.599545, 0.027178, -1.452157, -0.289570 ] #B3-LYP/def2-QZVP/turbomole/D3 "DFTb3lyp": [ -2.178949, -0.141293, 0.412535, 4.744321, -11.941497, -7.088604, -6.257095, -14.570732, -4.038041, -4.172813, -0.689427, -8.835906, -6.508016, -1.336011, -54.255539, -0.604205, -19.886866, -88.528906, -32.870123, -1.277685, -11.667146, -11.772674, -1.764619, 19.536971, -15.091280, 0.273944, -0.844142, -0.255279, -10.738166, 34.733702, -1.454578, -5.310884, -2.775398, -103.288925, -2.179890, -0.546560, 0.748320, -0.628163, 3.234741, -7.277747, -0.621629, -4.876326, -93.005856, -9.674831, 0.280003, -112.105369, -2.631397, -5.711547, -1.049300, -1.035519, -0.770102, -0.477852, -5.943406, -3.639809, -8.426644, -2.754686, -8.494739, 1.649402, -1.469202, 0.212541, -3.464328, 0.075628, -0.311072, -3.071106, -3.920592, -2.755587, -1.915169, -5.142742, -1.193480, -2.152817, -1.529743, -3.087391, -1.058908, -0.517188, -3.791195, -10.400377, -19.732825, -4.572240, -4.593076, -1.134457, -9.673413, -0.491791, -7.917700, 0.839660, -3.816972, -0.426779, -1.089329, -1.074388, 0.406273, -0.485434, -5.797721, 0.743597, 1.869090, -3.026459, -7.067890, -7.466834, -6.550200, 40.238924, -0.509660, -2.748019, -1.035261, -1.298926, -4.104246, -3.067732, -10.657300, -0.559036, -1.680583, -137.112012, -9.158158, -1.024187, -0.527042, -84.011955, -2.035711, -1.508948, 0.607403, -3.250311, -1.673347, -0.289184, -3.258159, -1.243228, -2.753653, -1.921071, -0.891650, -1.012608, -1.478049, -1.709309, 0.422630, -7.039060, -22.623687, -6.391587, -0.203003, -1.053810, -6.176730, -1.455144, -72.175405, -2.050026, -2.083693, 19.366832, -1.191423, -2.765345, -1.816294, -2.647986, -4.688466, -2.735903, -1.604682, -7.912853, -3.731242, -2.167056, -1.421660, -1.334021, -3.342453, -29.219660, -1.123383, 2.459036, 0.855572, 1.794606, -2.062458, -110.619615, -1.463189, 40.932471, -1.805665, -1.816213, -3.874406, -109.926111, -46.941885, -0.776000, 0.455083, 52.140007, -8.044386, -5.325426, -112.378681, 0.628847, -1.407402, -14.430754, -7.302375, -1.579286, -2.178136, -0.212895, -0.294029, -1.562744, 0.029461, -0.073269, -0.289013, -1.901191, -0.766255, -3.944119, 0.057813, -8.099237, -2.734077, 0.117958, -6.330854, -0.430361, -28.857316, -1.615969, -18.376355, -21.487778, -0.974543, -6.468875, -7.034943, -2.147750, -1.526148, -0.583417, -3.850905, -1.300261, -0.446511, -4.918952, -0.921260, 3.265616, -3.662823, -2.311388, -3.230624, -1.716297, 1.891991, 0.735251, -8.735871, -4.826048, -1.911823, -3.916707, -18.983658, -19.135256, 3.211105, -1.140018, 0.276760, -4.521267, -24.729098, -0.444466, -20.032956, -8.725774, -9.337460, -1.286074, -5.467726, 2.944629, -3.739092, -13.619581, -1.475707, -51.532629, -59.543782, -0.751370, 28.493517, 22.403954, 0.218378, -0.290479, -0.906435, -0.484826, -1.039802, -0.727695, -0.988912, -10.071916, 0.167661, -0.908009, -4.406476, -0.943365, -0.335495, -1.837215, -0.336211, -0.217446, -2.671084, -1.755822, 0.090641, 0.193379, 0.029282, -2.037605, -0.695476, -1.112575, -0.371713, -7.877971, -0.058339, -0.332807, -26.531330, -0.328882, -7.693809, -1.606671, -0.321385, -6.093524, -1.177449, -1.566936, -0.714002, -8.564274, -1.699999, -6.092181, -2.612515, -4.051113, -0.937107, 2.324395, -0.498412, -0.321418, 1.728689, -2.612893, -22.707680, -1.414775, -3.643228, -81.526594, -1.167548, -1.147543, -19.014874, -0.224930, -0.250155, -3.944992, -110.891480, -4.533889, 53.891283, -113.521366, -1.062553, -5.956603, -2.602108, -8.835733, -0.185072, -3.166371, 0.009016, -0.021233, -0.788438, 0.393926, -0.783940, -0.251428, -1.065187, -0.139631, 2.821214, -0.461169, -1.944737, -0.862372, -0.096086, -1.676244, -4.209421, -14.802242, -2.803539, 0.847743, -1.111828, -3.039988, -5.314699, -1.017969, -2.723435, -19.992335, -4.036743, -2.476300, -1.004507, -1.948746, -0.896779, -4.256969, -0.937022, -2.387615, -0.574272, -0.456347, -0.241099, -3.256891, -1.403239, -0.903730, -0.714113, -0.342258, -1.846980, -0.007239, -1.562310, -0.525110, -1.196799, -0.135238, -1.178036, -1.239535, -0.594052, -2.459501, -9.105175, -1.898311, -0.342900, -0.216015, -1.459964, -8.960195, -3.166996, -1.728405, -0.278867, -2.940930, -1.926127, -2.745707, 0.890196, -0.628424, -41.432448, -1.728349, -3.823080, -1.436601, -0.838365, -3.313699, -1.716596, -6.224586, -1.642772, -1.681749, -1.305430, -0.547465, -2.131736, -0.528856, -3.661383, -3.888659, -4.017078, -0.620793, -2.060966, -0.160859, -3.282072, -3.035034, -0.525858, -0.270146, -1.763348, -0.320954, -1.186854, -0.804287, -2.378139, -0.733380, -8.444308, -8.652802, -9.342281, -2.749886, -1.766068, -1.540172, -7.292092, -2.142387, -5.045506, -4.851022, -8.850106, -1.733873, -2.550631, 3.753517, -0.542783, -1.508729, -6.476080, -4.712017, -0.432344, -0.849655, -6.668465, -0.149733, -5.440953, -2.046119, -12.764102, -1.041208, -1.258468, -12.811737, -5.327670, 0.683264, -2.259833, -0.545450, -1.159835, -0.469009, -2.538496, -1.135996, -7.702370, -11.516270, -0.470975, -3.525184, -12.264289, -1.101538, -0.580303, -9.105000, -1.858154, 0.784761, -6.206965, 0.811199, -1.942471, 1.224578, -1.431396, 44.915403, -112.646134, -123.187000, -4.770025, -0.835192, -6.703056, -2.525795, -0.312207, -2.293344, -16.541414, -64.573842, -9.003497, -4.756777, -1.750907, -8.227629, -3.250533, -0.216370, -1.740754, -1.107084, -2.259716, -2.170360, -1.594586, -9.792159, 0.491265, -1.772185, -3.487216, -18.585700, -6.513379, -3.434171, -23.279636, -4.209135, -3.817540, -102.426234, -3.169197, -3.291523, -1.610004, -1.118840, -0.984648, -2.483217, -3.982655, -5.682167, 55.684538, -3.528361, -1.973606, 1.192184, -2.143463, -5.901695, 0.134696, 2.342600, -14.584952, -0.202351, -1.020683, -4.095971, -2.544335, -3.209775, -5.526706, -1.894162, -1.867007, -4.254518, 0.805123, -3.435786, -1.690327, -0.444060, -18.426862, -7.476897, -6.169979, 0.479823, 0.289236, -1.699678, -0.538659, -2.584128, -80.235670, 0.510006, -0.870531, -8.847293, -1.380372, -3.278034, -2.938436, -1.644551, -3.027228, -1.997423, -1.361935, 28.130404, -4.205434, -1.388038, -115.077080, -7.117036, -5.088129, -5.678658, 26.884944, 23.771509, 0.085350, -1.473400, -0.389325 ] #B-LYP/DZVP-DFT/turbomole/D3 "DFTdzvp": [ -2.210123, -0.161428, 0.413643, 4.319334, -12.441094, -7.191375, -6.440856, -15.029243, -4.117320, -4.259840, -0.653506, -9.688660, -6.620548, -1.367923, -57.089189, -0.605524, -21.413158, -89.638486, -32.838037, -1.372881, -11.067364, -12.357513, -1.623923, 19.465950, -15.557536, 0.317751, -0.787253, -0.241714, -11.206664, 34.899761, -2.415634, -5.230179, -3.021788, -105.260675, -2.114941, -0.483948, 0.774532, -0.771555, 3.214414, -7.698074, -0.597905, -4.924784, -96.083703, -10.284276, 0.392888, -114.972077, -3.028813, -5.729257, -0.985714, -1.049501, -0.740067, -0.481488, -6.574565, -4.243091, -9.120169, -2.964524, -9.064176, 1.624816, -1.505041, 0.196622, -3.716390, 0.080224, -0.366203, -3.032195, -3.946818, -2.842413, -1.857893, -5.680471, -1.314737, -2.163754, -1.843799, -3.321879, -1.203118, -0.539130, -3.810675, -14.682387, -20.113011, -4.711785, -4.580322, -1.121601, -12.151698, -0.382973, -8.488713, 0.851894, -4.039850, -0.458898, -0.914421, -1.011021, 0.406957, -0.447349, -5.895700, 0.725047, 2.012696, -2.957680, -7.312280, -7.313695, -6.918131, 40.271551, -0.497125, -2.917363, -0.947358, -1.256058, -3.924357, -3.125156, -10.885753, -0.529663, -1.621814, -140.277344, -9.277536, -1.170175, -0.539965, -86.982059, -1.983864, -1.531908, 0.608626, -3.313526, -1.529171, -0.072636, -3.164983, -1.237079, -2.724191, -2.023205, -0.947690, -1.177659, -1.437998, -1.564401, 0.486638, -7.274340, -23.285855, -6.315083, -0.286448, -1.056630, -6.355692, -1.405218, -72.738431, -2.757977, -1.940222, 18.511209, -1.222168, -2.755102, -2.126726, -2.690084, -4.514977, -2.575218, -1.472668, -8.208834, -3.841651, -2.070205, -1.381907, -1.509365, -3.272312, -29.459343, -1.183339, 2.548991, 0.911349, 1.871767, -2.653611, -113.512919, -2.036409, 41.224256, -2.385861, -1.691662, -4.215750, -112.192469, -55.806767, -0.851226, 0.528295, 52.586724, -8.267334, -5.722753, -115.110001, 0.720917, -1.528132, -14.704869, -7.381292, -1.602099, -2.246478, -0.244626, -0.302323, -1.555526, 0.072738, -0.039400, -0.261227, -1.973428, -0.723858, -4.121967, 0.131434, -8.157292, -2.772106, 0.147676, -6.563996, -0.419641, -31.390074, -1.457169, -18.973398, -22.465635, -0.919913, -6.568089, -7.513927, -2.176160, -1.434533, -0.632878, -3.780504, -1.326979, -0.426361, -5.446996, -0.955232, 3.254472, -3.543214, -2.283228, -3.249095, -1.714630, 1.898086, 0.691556, -9.277698, -4.985149, -1.892873, -4.047113, -19.482577, -19.942761, 3.356518, -1.123133, 0.329110, -4.518590, -24.584933, -0.433648, -19.941364, -9.159221, -9.792134, -1.513567, -5.810034, 2.392122, -4.037179, -14.231458, -1.517317, -51.938277, -61.917822, -0.909098, 28.133992, 22.287987, 0.195431, -0.291614, -0.683270, -0.529041, -1.095484, -0.682466, -0.987079, -10.473425, -0.057076, -0.709913, -4.527768, -0.829215, -0.318892, -1.830663, -0.363156, -0.222580, -3.138132, -1.792586, 0.095746, 0.194356, 0.099257, -2.176833, -0.678875, -1.192104, -0.368390, -8.102169, -0.160499, -0.323662, -28.584805, -0.316877, -7.756562, -1.585211, -0.324038, -5.794330, -1.136139, -1.517341, -0.703538, -8.516383, -1.723993, -6.047752, -2.545376, -4.305768, -0.868283, 2.285707, -0.714409, -0.245391, 1.814251, -2.631711, -23.414062, -1.397032, -3.534722, -83.301501, -1.840522, -2.200538, -19.796222, -0.302331, -0.228243, -3.737963, -113.109443, -4.676277, 54.256851, -116.002874, -0.993652, -5.906782, -2.650551, -8.729446, -0.164792, -3.385546, -0.108882, 0.007528, -0.865849, 0.405582, -0.723304, -0.128054, -1.061698, -0.127800, 2.638735, -0.458618, -1.954765, -0.896971, -0.149816, -1.736856, -4.121354, -15.268793, -2.806489, 0.741726, -1.328166, -3.021621, -5.157248, -0.954333, -2.636128, -20.262160, -4.104552, -2.521217, -0.950550, -1.942091, -0.976132, -4.784274, -1.055658, -2.778048, -0.697530, -0.576264, -0.222822, -3.526300, -1.340418, -0.894164, -0.630145, -0.293216, -1.981817, 0.011206, -1.533675, -0.508310, -1.207299, -0.114959, -1.248305, -1.248848, -0.596627, -2.634989, -9.728445, -2.041114, -0.321949, -0.186651, -1.319511, -9.231385, -3.225726, -1.685017, -0.273372, -2.933191, -1.857206, -2.313632, 1.038993, -0.487047, -43.629351, -1.722544, -3.940595, -1.405643, -0.778022, -3.385602, -1.757672, -7.142449, -1.690107, -1.739687, -1.287978, -0.505142, -2.156506, -0.496241, -3.676147, -8.258550, -4.161400, -0.613709, -2.129949, -0.089227, -3.301794, -3.130823, -0.560140, -0.210977, -1.808860, -0.302269, -1.236035, -0.755853, -2.648010, -0.679723, -8.496590, -9.191744, -9.874460, -2.777632, -2.031680, -1.696932, -7.267583, -2.160529, -7.221328, -4.963122, -9.730030, -2.084548, -2.373483, 4.117174, -0.522576, -1.460182, -6.544065, -4.883820, -0.314918, -0.862306, -7.050917, -0.119708, -6.181899, -2.197664, -13.078088, -1.234563, -1.251242, -12.949491, -5.216967, 0.657536, -2.458750, -0.484605, -1.135652, -0.428473, -2.438218, -1.279464, -8.179431, -22.425195, -0.341079, -3.517281, -23.785321, -1.304700, -0.503469, -20.886097, -1.796143, 0.881277, -6.117268, 0.881928, -1.940448, 1.395529, -1.492996, 45.584920, -114.360198, -124.439727, -5.384283, -0.693167, -7.168178, -2.548527, -0.193262, -2.178269, -16.859391, -74.622511, -9.226095, -4.582986, -1.701394, -8.105143, -3.114674, 0.065895, -1.714212, -1.118701, -2.318583, -2.200670, -1.820058, -10.651980, 0.736127, -1.903727, -3.486439, -18.762581, -6.328373, -3.265669, -28.219960, -4.085428, -3.564004, -102.820965, -3.186866, -2.900379, -1.465974, -1.108811, -1.076328, -2.177946, -3.702741, -5.544948, 46.456583, -3.390404, -2.000603, 1.113642, -2.334483, -6.119545, 0.164439, 2.505452, -15.325995, -0.269612, -0.952518, -4.454522, -2.950955, -3.391311, -5.981840, -1.907271, -1.809045, -4.428585, 0.841682, -3.550549, -1.685849, -0.678263, -19.174937, -7.963803, -6.692850, 0.493077, 0.322674, -1.702309, -0.472844, -2.543846, -81.950185, 0.749811, -0.841874, -8.882417, -1.533219, -3.875978, -2.912851, -1.643389, -3.076639, -1.989627, -1.330330, 28.446878, -4.430443, -1.329618, -116.802895, -7.275258, -5.453152, -5.690541, 26.547532, 23.757243, -0.051204, -1.404823, -0.364469 ]